Gaussian 09 GINC-KIMIK2070 CBGUSER 000279322 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 440.7734031999997 0 1 AuxInfo=1/0/N:17,18,15,12,20,13,27,28,22,29,30,25,19,24,16,14,31,23,26,21,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(7,8)(10,11)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.2,27.2,29.1,30.1/rA:56ClSFO1O1NN2N2NNCCCC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;;s12;s6;s12;s13;s11;s11;s14s16;s15;s6s8s9;s14;s1s16;s20;s22s23;s7s8s10;s24;s24;s27;s28;s2s29s30;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s25;s27;s28;s9;s9;s29;s30;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18566.inp" -scrdir="/scratch/" chk=000279322.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000279322 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 35 32 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 2 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 22 22 23 24 24 25 27 27 28 28 29 29 30 30 23 3 4 5 31 11 14 21 11 26 21 26 21 51 52 26 55 56 17 18 13 15 32 33 16 34 35 19 22 20 36 37 19 23 38 39 40 41 42 43 44 24 45 46 25 47 25 27 28 48 29 49 30 50 31 53 31 54 1.7243 1.5862 1.4321 1.4324 1.7127 1.557 1.4408 1.413 1.466 1.3219 1.3375 1.4311 1.409 1.018 1.0114 1.4004 1.0114 1.0108 1.5324 1.5374 1.537 1.5332 1.1091 1.108 1.5017 1.1123 1.1103 1.4062 1.4072 1.5372 1.1077 1.1091 1.4007 1.4053 1.1018 1.0971 1.0931 1.0994 1.0959 1.0963 1.0923 1.5025 1.1101 1.1103 1.3938 1.0932 1.3971 1.4057 1.4061 1.0917 1.3942 1.0894 1.3939 1.0893 1.401 1.0971 1.4012 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 11 11 14 11 21 21 21 51 26 26 55 6 6 6 7 7 17 13 13 13 15 15 32 12 12 12 16 16 34 6 6 19 12 12 12 20 20 36 13 13 19 11 11 11 38 38 39 11 11 11 41 41 42 14 14 16 15 15 15 24 24 45 6 6 8 14 14 25 1 1 16 20 20 27 22 22 23 7 7 8 24 24 29 24 24 30 27 27 31 28 28 31 2 2 29 2 2 2 2 2 2 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 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 30 30 30 31 31 31 4 5 31 5 31 31 14 21 21 26 26 51 52 52 55 56 56 7 17 18 17 18 18 15 32 33 32 33 33 16 34 35 34 35 35 19 22 22 20 36 37 36 37 37 19 23 23 38 39 40 39 40 40 41 42 43 42 43 43 16 44 44 24 45 46 45 46 46 8 9 9 25 47 47 16 25 25 27 28 28 23 48 48 8 10 10 29 49 49 30 50 50 31 53 53 31 54 54 29 30 30 103.1414 103.0724 101.8771 122.9788 111.407 111.3281 119.3555 118.513 121.1593 121.2218 116.4628 115.2593 117.9091 113.7799 116.8516 117.0259 115.377 112.0308 108.7436 106.5833 108.0702 109.0816 112.3841 112.1959 109.7202 108.9097 110.1107 110.0116 105.6788 112.1314 109.2681 109.8297 110.0113 110.5383 104.8011 120.3997 119.1308 120.4694 111.1169 110.1963 109.9552 109.8817 109.8245 105.7274 120.3479 121.5653 118.0865 109.4764 111.7285 112.9224 106.0773 107.8269 108.5112 109.7491 112.2858 111.7796 108.0957 106.7278 107.9802 120.434 119.7587 119.8073 110.7635 109.9755 109.8304 110.4779 110.6342 105.0117 123.645 118.8139 117.5376 119.4591 120.0611 120.4791 119.8546 118.1369 122.0084 120.3021 120.1717 119.526 119.5413 120.2359 120.2223 125.3071 120.4185 114.2188 120.1297 119.9988 119.8714 120.1321 119.9848 119.883 120.2051 119.7532 120.0409 120.2053 119.7407 120.0532 120.1451 120.0614 119.7931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 14 14 14 21 21 21 11 11 21 21 11 11 14 14 26 26 26 11 11 26 26 21 21 51 51 52 52 55 55 56 56 6 6 6 7 7 7 18 18 18 6 6 6 7 7 7 17 17 17 15 15 15 32 32 32 33 33 33 13 13 13 32 32 32 33 33 33 12 12 34 34 35 35 6 6 22 22 6 6 19 19 12 12 12 36 36 36 37 37 37 13 13 23 23 13 13 19 19 15 15 45 45 46 46 14 14 47 47 1 1 16 16 20 20 28 28 20 20 27 27 24 24 49 49 24 24 50 50 27 27 53 53 28 28 54 54 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 11 11 11 11 11 11 14 14 14 14 21 21 21 21 11 11 11 26 26 21 21 26 26 21 21 21 21 26 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 29 30 29 30 29 30 7 17 18 7 17 18 19 22 19 22 8 9 8 9 6 17 18 8 10 6 9 7 10 6 8 6 8 7 8 7 8 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 34 35 16 34 35 16 34 35 20 36 37 20 36 37 20 36 37 19 23 19 23 19 23 16 44 16 44 25 47 25 47 24 45 46 24 45 46 24 45 46 14 44 14 44 1 25 1 25 27 28 27 28 27 28 23 48 23 48 22 48 22 48 29 49 29 49 30 50 30 50 31 53 31 53 31 54 31 54 2 30 2 30 2 29 2 29 -91.6031 88.6075 17.7869 -162.0025 159.1135 -20.6759 -153.1479 -33.7637 87.6118 15.7064 135.0906 -103.5339 118.984 -60.8753 -49.5671 130.5737 -4.9404 175.7554 163.7046 -15.5996 -12.6886 -132.4676 105.0714 -1.3486 175.7801 -9.5103 169.8022 13.5132 -163.7719 -169.9631 10.6901 -30.9855 149.6677 20.2289 -162.3402 163.1204 -19.4487 -171.537 -54.3337 68.3229 -49.7086 67.4947 -169.8487 70.7072 -172.0896 -49.433 177.8677 -61.8807 59.6534 56.7262 176.9779 -61.488 -63.1037 57.1479 178.6821 70.844 -166.9127 -52.4728 -51.89 70.3532 -175.2069 -167.1198 -44.8766 69.5633 -179.5997 58.3602 -57.7966 -57.0867 -179.1267 64.7164 58.994 -63.046 -179.2028 -101.1725 78.6187 137.0083 -43.2005 21.7451 -158.4637 179.8461 -0.2105 -0.2965 179.6468 179.8623 0.1692 0.0031 -179.69 -178.4828 -56.0774 59.0132 -56.2601 66.1453 -178.7641 59.638 -177.9567 -62.8661 -179.9051 0.1516 0.2966 -179.6468 0.2977 -179.807 -179.9066 -0.0113 -91.2476 88.6106 146.6403 -33.5015 30.7872 -149.3545 0.2783 -179.9789 179.9701 -0.2871 179.6187 -0.1241 -0.2783 179.9788 -179.4275 0.7072 0.7133 -179.152 179.4556 -0.6716 -0.685 179.1877 0.0265 -179.6432 179.892 0.2222 -0.0832 179.5871 -179.9561 -0.2857 179.4129 -0.7972 -0.9184 178.8716 -179.3843 0.8255 0.9464 -178.8437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 29890 NPrTT= 150055 LenC2= 23117 LenP2D= 68167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 4.50D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00121 0.00233 0.00249 0.00286 0.00315 0.00358 0.00579 0.00761 0.00911 0.01026 0.01202 0.01308 0.01546 0.01584 0.01603 0.01655 0.01747 0.01824 0.01871 0.01928 0.02004 0.02035 0.02074 0.02078 0.02092 0.02102 0.02113 0.02124 0.02128 0.02142 0.02149 0.02163 0.02255 0.02469 0.03459 0.03665 0.03811 0.04169 0.04454 0.04782 0.04789 0.04953 0.05372 0.05396 0.05438 0.05630 0.05740 0.05959 0.06331 0.06869 0.08109 0.08332 0.08601 0.08898 0.09359 0.09987 0.11151 0.12217 0.12563 0.12859 0.13615 0.14333 0.14676 0.15388 0.15526 0.15848 0.15882 0.15940 0.15981 0.15987 0.16004 0.16007 0.16021 0.16035 0.16048 0.16091 0.16114 0.16172 0.16304 0.16875 0.17975 0.18732 0.20395 0.21717 0.22024 0.22234 0.22363 0.22924 0.23268 0.23459 0.23973 0.24257 0.24557 0.24620 0.24697 0.24783 0.25010 0.25094 0.25196 0.25574 0.25750 0.26764 0.27415 0.28375 0.28579 0.28928 0.29076 0.29522 0.30452 0.31321 0.32096 0.32343 0.32526 0.32577 0.32632 0.32660 0.32712 0.32811 0.32846 0.33157 0.33366 0.33582 0.33816 0.34014 0.34032 0.34049 0.34128 0.34303 0.34455 0.34540 0.34570 0.34723 0.34879 0.35094 0.35613 0.38187 0.39206 0.39929 0.41389 0.41464 0.41960 0.42327 0.44158 0.44426 0.44709 0.44963 0.45147 0.45230 0.45612 0.45756 0.45791 0.45992 0.46270 0.46535 0.47163 0.48181 0.56201 0.58099 0.61406 0.72664 1.03954 RFO step: Lambda=-2.18998326D-08. 1 2 0.00093824 0.00000031 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 3.46233 3.51692 3.03618 3.03756 3.52686 2.92861 2.71807 2.62967 2.77610 2.50952 2.52853 2.67139 2.60946 1.92156 1.92054 2.61323 1.91951 1.91864 2.91396 2.93714 2.94660 2.91727 2.09340 2.09433 2.87158 2.08888 2.09104 2.67966 2.68105 2.93833 2.09526 2.09203 2.67975 2.68020 2.08351 2.08584 2.08658 2.08582 2.08959 2.08725 2.07086 2.87173 2.09091 2.09446 2.66752 2.06784 2.66125 2.68736 2.68317 2.06707 2.66313 2.07118 2.66783 2.07047 2.65531 2.06797 2.65250 2.06803 1.84514 1.84192 1.70678 2.13670 1.93990 1.93605 2.12342 2.03461 2.12380 2.04125 2.00650 2.03677 2.13225 2.11038 2.08109 2.07530 2.12545 1.92838 1.90844 1.89347 1.88297 1.91337 1.93746 1.97846 1.90354 1.89003 1.91764 1.91066 1.85957 1.96952 1.89213 1.90067 1.91540 1.90842 1.87528 2.08629 2.11607 2.08070 1.96336 1.91679 1.91430 1.90710 1.90103 1.85822 2.10733 2.14472 2.03040 1.87351 1.92260 1.95976 1.88426 1.90544 1.91625 1.90105 1.94937 1.92320 1.89401 1.88756 1.90740 2.13573 2.06752 2.07986 1.96067 1.90767 1.88925 1.92150 1.91745 1.86454 2.16091 2.06112 2.06100 2.09180 2.09334 2.09804 2.08971 2.04850 2.14496 2.09704 2.11282 2.07300 2.08251 2.10551 2.09516 2.21950 2.09025 1.97314 2.11787 2.09002 2.07527 2.11709 2.08692 2.07917 2.04634 2.12402 2.11278 2.04658 2.12421 2.11237 2.06142 2.05630 2.16547 -1.59422 1.54916 0.33001 -2.80980 2.76942 -0.37039 -2.60493 -0.53499 1.58034 0.59167 2.66161 -1.50624 1.80085 -1.32328 -1.39856 1.76049 -0.25903 2.90134 2.93759 -0.18523 -0.53809 -2.62348 1.54785 0.16371 -3.00615 -0.14956 2.97327 0.21775 -2.89718 3.07324 -0.05068 -0.16101 2.99826 0.03890 -3.12717 -3.04776 0.06935 -3.09190 -1.04451 1.09707 -0.99392 1.05348 -3.08814 1.10284 -3.13295 -0.99138 3.06323 -1.12822 0.99529 0.95600 3.04773 -1.11194 -1.12259 0.96914 3.09265 1.16194 -2.99587 -0.96060 -0.98049 1.14489 -3.10303 -2.99752 -0.87214 1.16313 -3.07101 1.08403 -0.95239 -0.93639 -3.06453 1.18223 1.10003 -1.02811 -3.06453 -1.67629 1.42289 2.49470 -0.68931 0.44185 -2.74215 -3.09865 0.02944 0.02583 -3.12926 3.10511 -0.03822 -0.01907 3.12079 3.12090 -1.02407 1.00063 -1.02867 1.10955 3.13425 0.99472 3.13293 -1.12555 3.08797 -0.04003 -0.01388 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0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00052 0.00059 0.00044 0.00051 0.00051 0.00058 0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00011 0.00007 0.00004 0.00000 -0.00004 -0.00012 0.00003 -0.00005 -0.00008 0.00002 -0.00004 0.00007 -0.00007 -0.00001 0.00002 0.00008 0.00005 0.00005 -0.00006 -0.00006 0.00003 0.00003 -0.00003 -0.00004 3.46234 3.51705 3.03616 3.03751 3.52696 2.92857 2.71806 2.62964 2.77602 2.50952 2.52851 2.67133 2.60944 1.92158 1.92054 2.61322 1.91953 1.91865 2.91391 2.93714 2.94658 2.91729 2.09341 2.09433 2.87156 2.08889 2.09104 2.67966 2.68105 2.93825 2.09526 2.09204 2.67975 2.68021 2.08351 2.08585 2.08660 2.08583 2.08960 2.08727 2.07086 2.87176 2.09091 2.09447 2.66753 2.06784 2.66126 2.68735 2.68317 2.06707 2.66314 2.07118 2.66785 2.07047 2.65531 2.06796 2.65249 2.06803 1.84510 1.84199 1.70673 2.13673 1.93991 1.93603 2.12336 2.03459 2.12387 2.04122 2.00645 2.03677 2.13225 2.11040 2.08104 2.07532 2.12544 1.92833 1.90831 1.89352 1.88304 1.91342 1.93748 1.97846 1.90355 1.89000 1.91761 1.91070 1.85957 1.96951 1.89212 1.90069 1.91544 1.90839 1.87528 2.08622 2.11612 2.08072 1.96338 1.91678 1.91428 1.90710 1.90106 1.85820 2.10730 2.14476 2.03041 1.87348 1.92262 1.95972 1.88427 1.90548 1.91627 1.90106 1.94940 1.92320 1.89398 1.88753 1.90739 2.13572 2.06750 2.07989 1.96069 1.90772 1.88926 1.92149 1.91741 1.86450 2.16093 2.06110 2.06100 2.09178 2.09336 2.09805 2.08971 2.04851 2.14496 2.09700 2.11285 2.07301 2.08252 2.10550 2.09516 2.21953 2.09023 1.97313 2.11786 2.09004 2.07525 2.11709 2.08691 2.07917 2.04632 2.12402 2.11279 2.04655 2.12422 2.11239 2.06137 2.05631 2.16551 -1.59371 1.54967 0.33045 -2.80936 2.76989 -0.36992 -2.60497 -0.53507 1.58024 0.59184 2.66174 -1.50614 1.80062 -1.32358 -1.39901 1.75998 -0.25907 2.90132 2.93776 -0.18504 -0.53832 -2.62355 1.54768 0.16391 -3.00592 -0.14957 2.97322 0.21769 -2.89727 3.07312 -0.05077 -0.16083 2.99847 0.03871 -3.12733 -3.04745 0.06969 -3.09186 -1.04447 1.09710 -0.99398 1.05341 -3.08821 1.10289 -3.13290 -0.99134 3.06355 -1.12790 0.99563 0.95632 3.04806 -1.11160 -1.12240 0.96934 3.09287 1.16179 -2.99598 -0.96071 -0.98061 1.14479 -3.10312 -2.99764 -0.87223 1.16304 -3.07091 1.08414 -0.95224 -0.93629 -3.06444 1.18237 1.10014 -1.02800 -3.06438 -1.67655 1.42264 2.49444 -0.68956 0.44160 -2.74240 -3.09873 0.02939 0.02582 -3.12924 3.10514 -0.03816 -0.01910 3.12078 3.12073 -1.02419 1.00050 -1.02883 1.10944 3.13412 0.99454 3.13281 -1.12569 3.08801 -0.04002 -0.01385 3.14131 0.04126 -3.10556 -3.14101 -0.00464 -1.22245 1.89138 2.93028 -0.23909 0.88161 -2.28775 0.00153 3.13986 -3.13835 -0.00001 -3.13599 0.00884 0.01071 -3.12765 3.12182 -0.02786 0.00737 3.14087 -3.12051 0.02646 -0.00632 3.14066 -0.00607 -3.13669 -3.13964 0.01292 0.00406 3.13835 3.14029 -0.00860 -3.13582 0.00387 -0.00512 3.13456 3.13682 -0.00288 0.00247 -3.13722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.004953 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.466094e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 2 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 22 22 23 24 24 25 27 27 28 28 29 29 30 30 23 3 4 5 31 11 14 21 11 26 21 26 21 51 52 26 55 56 17 18 13 15 32 33 16 34 35 19 22 20 36 37 19 23 38 39 40 41 42 43 44 24 45 46 25 47 25 27 28 48 29 49 30 50 31 53 31 54 1.8322 1.8611 1.6067 1.6074 1.8663 1.5498 1.4383 1.3916 1.469 1.328 1.338 1.4136 1.3809 1.0168 1.0163 1.3829 1.0158 1.0153 1.542 1.5543 1.5593 1.5438 1.1078 1.1083 1.5196 1.1054 1.1065 1.418 1.4188 1.5549 1.1088 1.1071 1.4181 1.4183 1.1025 1.1038 1.1042 1.1038 1.1058 1.1045 1.0959 1.5197 1.1065 1.1083 1.4116 1.0943 1.4083 1.4221 1.4199 1.0938 1.4093 1.096 1.4118 1.0956 1.4051 1.0943 1.4036 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 11 11 14 11 21 21 21 51 26 26 55 6 6 6 7 7 17 13 13 13 15 15 32 12 12 12 16 16 34 6 6 19 12 12 12 20 20 36 13 13 19 11 11 11 38 38 39 11 11 11 41 41 42 14 14 16 15 15 15 24 24 45 6 6 8 14 14 25 1 1 16 20 20 27 22 22 23 7 7 8 24 24 29 24 24 30 27 27 31 28 28 31 2 2 29 2 2 2 2 2 2 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 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 30 30 30 31 31 31 4 5 31 5 31 31 14 21 21 26 26 51 52 52 55 56 56 7 17 18 17 18 18 15 32 33 32 33 33 16 34 35 34 35 35 19 22 22 20 36 37 36 37 37 19 23 23 38 39 40 39 40 40 41 42 43 42 43 43 16 44 44 24 45 46 45 46 46 8 9 9 25 47 47 16 25 25 27 28 28 23 48 48 8 10 10 29 49 49 30 50 50 31 53 53 31 54 54 29 30 30 105.7186 105.5343 97.7915 122.424 111.1483 110.9275 121.6633 116.5744 121.6847 116.9547 114.9641 116.6984 122.1688 120.916 119.2374 118.9057 121.7792 110.488 109.3457 108.488 107.8863 109.6281 111.0081 113.3576 109.0648 108.2906 109.8725 109.473 106.5453 112.8454 108.4112 108.9001 109.7441 109.3445 107.4458 119.5355 121.2417 119.2154 112.492 109.8238 109.6813 109.269 108.921 106.4683 120.7414 122.8836 116.3335 107.3443 110.1571 112.2857 107.9599 109.1734 109.7933 108.9219 111.6905 110.191 108.5186 108.1493 109.286 122.368 118.4602 119.1673 112.3381 109.3013 108.2462 110.0936 109.862 106.8303 123.8112 118.0936 118.0868 119.8514 119.9396 120.2089 119.7316 117.3706 122.8972 120.1515 121.0557 118.7741 119.3191 120.6366 120.044 127.1681 119.7623 113.0524 121.3448 119.7493 118.9044 121.3002 119.5716 119.1275 117.2466 121.6971 121.0532 117.2606 121.7081 121.03 118.1104 117.8172 124.0722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 14 14 14 21 21 21 11 11 21 21 11 11 14 14 26 26 26 11 11 26 26 21 21 51 51 52 52 55 55 56 56 6 6 6 7 7 7 18 18 18 6 6 6 7 7 7 17 17 17 15 15 15 32 32 32 33 33 33 13 13 13 32 32 32 33 33 33 12 12 34 34 35 35 6 6 22 22 6 6 19 19 12 12 12 36 36 36 37 37 37 13 13 23 23 13 13 19 19 15 15 45 45 46 46 14 14 47 47 1 1 16 16 20 20 28 28 20 20 27 27 24 24 49 49 24 24 50 50 27 27 53 53 28 28 54 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 31 31 31 31 31 31 11 11 11 11 11 11 14 14 14 14 21 21 21 21 11 11 11 26 26 21 21 26 26 21 21 21 21 26 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 29 30 29 30 29 30 7 17 18 7 17 18 19 22 19 22 8 9 8 9 6 17 18 8 10 6 9 7 10 6 8 6 8 7 8 7 8 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 16 34 35 16 34 35 16 34 35 20 36 37 20 36 37 20 36 37 19 23 19 23 19 23 16 44 16 44 25 47 25 47 24 45 46 24 45 46 24 45 46 14 44 14 44 1 25 1 25 27 28 27 28 27 28 23 48 23 48 22 48 22 48 29 49 29 49 30 50 30 50 31 53 31 53 31 54 31 54 2 30 2 30 2 29 2 -91.3418 88.7605 18.908 -160.9897 158.6759 -21.2218 -149.2514 -30.6526 90.547 33.9004 152.4991 -86.3012 103.1809 -75.8185 -80.1318 100.8688 -14.8411 166.2344 168.3114 -10.6131 -30.8305 -150.3146 88.6851 9.3802 -172.2395 -8.5689 170.3557 12.4759 -165.9961 176.0836 -2.9035 -9.225 171.7879 2.2289 -179.1737 -174.6238 3.9736 -177.1529 -59.8458 62.8572 -56.9474 60.3597 -176.9373 63.1879 -179.505 -56.802 175.51 -64.6424 57.0259 54.7747 174.6222 -63.7094 -64.3199 55.5276 177.196 66.5741 -171.6506 -55.0383 -56.1782 65.5971 -177.7906 -171.745 -49.9697 66.6427 -175.956 62.1106 -54.5677 -53.6514 -175.5849 67.7369 63.027 -58.9065 -175.5847 -96.0444 81.5255 142.9355 -39.4945 25.3163 -157.1137 -177.5398 1.6866 1.48 -179.2935 177.9098 -2.1896 -1.0928 178.8079 178.8142 -58.6752 57.332 -58.9382 63.5724 179.5796 56.9932 179.5038 -64.489 176.9276 -2.2936 -0.7955 179.9833 2.3649 -177.9344 -179.9655 -0.2648 -70.0709 108.3339 167.8674 -13.7278 50.4831 -131.1121 0.0849 179.9006 -179.8155 0.0003 -179.6778 0.5053 0.6148 -179.2021 178.8606 -1.6001 0.4196 179.9589 -178.7902 1.5231 -0.3638 179.9495 -0.3432 -179.7206 -179.8863 0.7363 0.2365 179.8145 179.9245 -0.4974 -179.6719 0.2189 -0.2902 179.6006 179.7248 -0.1663 0.1437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.7734031999997 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0.14264 -0.07425 -0.05710 -0.59727 0.55775 0.56575 -1.28773 -0.24986 0.57818 0.06489 -0.23469 0.25681 -0.11969 -0.23547 -0.52924 -0.14146 -0.29422 0.51452 0.07048 -0.15869 0.00405 -0.12559 -0.14302 0.09978 -0.10173 0.01052 0.04627 0.06507 0.17461 -0.04641 0.02638 -0.05638 -0.00081 0.05932 0.00883 0.00244 -0.01042 0.15638 0.02191 0.07750 -0.27509 -0.27909 0.18557 0.19113 0.05245 0.55961 0.08212 0.04994 -0.10043 -0.41759 -0.01134 -0.13621 0.19800 0.00016 -0.00022 -0.00007 -0.00013 0.00143 0.00131 0.00210 -0.00103 -0.00178 -0.01274 -0.01333 -0.01571 0.04055 0.00425 -0.02521 0.00054 -0.02057 -0.01928 0.00415 -0.00216 -0.00123 0.01073 -0.01399 -0.00165 0.00226 -0.00533 0.00044 -0.00926 -0.00015 0.00102 -0.02097 -0.01017 0.01072 -0.00165 -0.02137 0.00005 -0.00003 0.00001 -0.00021 -0.00032 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 7.8131 4.8329 0.5160 9.2015 -238.4306 -193.1883 -187.8767 -22.9008 4.1365 4.8452 -31.9321 13.3103 18.6218 -22.9008 4.1365 4.8452 622.5083 -189.7501 -44.0962 39.2182 44.2362 -24.8905 75.6934 -13.4262 29.5423 -24.4554 -19905.0420 -6945.2537 -1873.2268 -549.8251 1152.0880 -98.3832 -178.1685 862.3421 -62.1177 -4422.6605 -3080.5406 -1570.6586 52.7329 298.8952 -77.7544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.7734031999997 AuxInfo=1/0/N:17,18,15,12,20,13,27,28,22,29,30,25,19,24,16,14,31,23,26,21,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(7,8)(10,11)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.2,27.2,29.1,30.1/rA:56ClSFO1O1NN2N2NNCCCC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;;s12;s6;s12;s13;s11;s11;s14s16;s15;s6s8s9;s14;s1s16;s20;s22s23;s7s8s10;s24;s24;s27;s28;s2s29s30;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s25;s27;s28;s9;s9;s29;s30;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1410654 0.0675953 0.0503459 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= 349 349 349 349 349 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 29890 NPrTT= 150055 LenC2= 23249 LenP2D= 68514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 5.35D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 349 349 349 349 349 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -2194.35669139850 -2193.89425942214 0.462431976362 -2194.71922668566 -0.824967263517 -2191.88402099630 2.835205689352 -2195.12527366273 -3.241252666428 -2195.24122808119 -0.115954418456 -2195.28465159940 -0.043423518208 -2195.28994251288 -0.005290913489 -2195.29108616007 -0.001143647181 -2195.29119179636 -0.000105636294 -2195.29120266975 -0.000010873391 -2195.29150637607 -0.000303706318 -2195.29152188556 -0.000015509489 -2195.29151698253 0.000004903030 -2195.29152287038 -0.000005887855 -2195.29152304109 -0.000000170708 -2195.29152304475 -0.000000003655 -2195.29152304522 -0.000000000477 -2195.29152304528 -0.000000000052 -2195.29152304527 0.000000000009 -2195.29152305 20 2.188870869909e+03 -1.188064211891e+04 4.134906306992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447302 IEndB= 447302 NGot= 402653184 MDV= 402364275 LenX= 402364275 LenY= 402222458 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. 3.07390916e+00 1.90140097e+00 2.03010251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 17 16 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006424309 0.048031900 -0.007310526 0.074732653 0.061593410 0.000407469 -0.106042458 0.084176516 -0.040087820 0.023131975 -0.133488795 -0.145023504 -0.041188371 -0.056745639 0.185423605 -0.001769247 0.001442463 0.019574169 -0.006054886 -0.005634045 0.001878982 -0.006073390 -0.002948328 0.002097621 -0.001180950 -0.009503766 -0.012732404 0.012254151 0.005298171 -0.006891454 0.007703262 -0.005129010 0.009647896 -0.001870514 0.005474194 0.000795778 0.007389570 0.007379356 0.012280314 0.002926990 -0.019108592 0.001951610 0.003852742 -0.000200009 -0.000770283 0.000550895 0.000952217 0.008783838 -0.008412056 -0.000455012 -0.005700302 -0.000475669 -0.007154037 -0.008877015 -0.001682609 -0.003326517 -0.000071624 -0.002268166 0.007387211 -0.003008375 -0.003247889 -0.002899762 -0.004315942 0.003020494 -0.003486048 -0.004192177 -0.002733015 -0.029124738 0.002032249 0.002901977 0.011555460 -0.002556288 0.003622239 0.001770112 -0.008297607 0.004870016 0.012067376 0.000485846 0.001319643 -0.001026450 -0.000254386 0.001146165 -0.000708835 0.000909531 -0.004801456 -0.011244598 -0.015690223 -0.011317264 -0.003195469 0.015923612 0.047937736 0.042197952 -0.000557695 -0.000429186 -0.001030606 0.000838005 -0.001384721 -0.000437968 0.000998665 -0.001935155 -0.001372147 -0.002849250 -0.001681631 -0.001156222 -0.003198832 -0.000527263 0.000929378 0.001183934 -0.000940194 0.001080528 -0.000357300 0.002495448 -0.003354354 -0.000477109 -0.000693194 0.000643897 0.005549254 0.003281707 0.005148011 -0.003073783 -0.003028141 -0.001302219 -0.002387707 -0.000624438 0.001155360 -0.003516279 0.002592746 -0.002129802 0.005295002 0.000243919 -0.000537723 0.001128825 0.001150511 -0.002499596 0.001666333 0.001349784 -0.002925215 0.000795978 0.001598842 0.003811018 0.002761334 0.000953846 0.001355608 -0.001120764 0.001605641 0.000928132 -0.003355757 0.000222984 0.002634997 0.002993330 -0.005732901 -0.005404414 0.002847940 0.002223261 0.010673687 -0.004485826 -0.000896635 -0.000252323 0.001084165 -0.000531415 -0.000818379 -0.000981292 -0.007878264 -0.000497655 -0.006582931 0.003897573 0.001411321 0.009389169 0.185423605 0.026678774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2195.40347578491 -2195.40351498011 -0.000039195203 -2195.40350815247 0.000006827644 -2195.40351726043 -0.000009107958 -2195.40392245103 -0.000405190602 -2195.40393493515 -0.000012484122 -2195.40393093587 0.000003999277 -2195.40393521001 -0.000004274139 -2195.40393548209 -0.000000272081 -2195.40393550271 -0.000000020614 -2195.40393550330 -0.000000000589 -2195.40393550367 -0.000000000374 -2195.40393550372 -0.000000000045 -2195.40393550365 0.000000000062 -2195.40393550 14 2.186549050869e+03 -1.182363535275e+04 4.108285079483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447302 IEndB= 447302 NGot= 402653184 MDV= 402364275 LenX= 402364275 LenY= 402222458 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720480 -88.334925 -24.251087 -18.805476 -18.805197 -14.034495 -14.023338 -13.992935 -13.969622 -13.950939 -10.014404 -9.985767 -9.985265 -9.979462 -9.977095 -9.970560 -9.955935 -9.955652 -9.955154 -9.950090 -9.945109 -9.943942 -9.941127 -9.936444 -9.933505 -9.925935 -9.922786 -9.916651 -9.916360 -9.885099 -9.882371 -9.199474 -7.925624 -7.025053 -7.011678 -7.011198 -5.945513 -5.944012 -5.942724 -1.053531 -0.990838 -0.930890 -0.923745 -0.865376 -0.844653 -0.829569 -0.826662 -0.792285 -0.778582 -0.768637 -0.763819 -0.744706 -0.721241 -0.714867 -0.693314 -0.682901 -0.675342 -0.646237 -0.622791 -0.605044 -0.595182 -0.594611 -0.575023 -0.565543 -0.560439 -0.551519 -0.540157 -0.515147 -0.507126 -0.494887 -0.487598 -0.467476 -0.466073 -0.465505 -0.458380 -0.449909 -0.448834 -0.438694 -0.437120 -0.427626 -0.426045 -0.419668 -0.416903 -0.407919 -0.404874 -0.397608 -0.395280 -0.392105 -0.387409 -0.372789 -0.366874 -0.362320 -0.355043 -0.353623 -0.349984 -0.342981 -0.342054 -0.334529 -0.330381 -0.324796 -0.322717 -0.321484 -0.314953 -0.313817 -0.311510 -0.308717 -0.306982 -0.303487 -0.301265 -0.284418 -0.282199 -0.277155 -0.269923 -0.267456 -0.260548 -0.253686 -0.247551 -0.241357 -0.221275 -0.198411 -0.179756 -0.168870 -0.147641 -0.100963 -0.078349 -0.071628 -0.069409 -0.055260 -0.033571 -0.023143 -0.008759 0.004645 0.047089 0.050703 0.054697 0.057037 0.059221 0.068411 0.071779 0.076782 0.085686 0.089107 0.095148 0.097840 0.100590 0.104464 0.118136 0.119885 0.122563 0.124354 0.126210 0.128105 0.133383 0.136566 0.139695 0.142788 0.145416 0.153478 0.154159 0.157777 0.161742 0.167419 0.171321 0.179460 0.181605 0.187200 0.190006 0.191379 0.198348 0.200643 0.208288 0.213777 0.215686 0.219181 0.224525 0.231078 0.232019 0.242887 0.245536 0.254266 0.261517 0.264021 0.269721 0.271488 0.274385 0.276666 0.285103 0.292287 0.297655 0.298588 0.305396 0.309136 0.311745 0.318706 0.321897 0.327646 0.329038 0.330434 0.335003 0.338227 0.342183 0.344945 0.352079 0.354250 0.355680 0.362654 0.364781 0.369513 0.373739 0.380181 0.385101 0.387379 0.391866 0.392525 0.395621 0.399220 0.408310 0.413486 0.417102 0.423784 0.425598 0.429747 0.433332 0.435698 0.450046 0.452522 0.457593 0.464368 0.471387 0.479039 0.483369 0.487862 0.494545 0.503169 0.505633 0.512204 0.518827 0.525780 0.533167 0.536855 0.543590 0.554333 0.561789 0.566419 0.575989 0.584055 0.587060 0.594536 0.599075 0.607495 0.611974 0.614378 0.628484 0.638265 0.647089 0.662682 0.675930 0.679737 0.681030 0.691398 0.696914 0.701582 0.710124 0.716095 0.716938 0.729170 0.733812 0.741584 0.756380 0.766272 0.771227 0.784014 0.791308 0.806638 0.816053 0.833761 0.839675 0.842942 0.861375 0.877335 0.881900 0.897424 0.909147 0.912340 0.916041 0.921296 0.926884 0.930755 0.940869 0.948390 0.951736 0.957952 0.969320 0.974001 0.983203 0.984918 0.991487 1.001002 1.014769 1.018400 1.028660 1.036690 1.054285 1.061192 1.067631 1.082914 1.091700 1.106781 1.122182 1.134192 1.141054 1.142613 1.147905 1.160124 1.166422 1.182808 1.189871 1.222438 1.233577 1.270526 1.278466 1.300701 1.323606 1.344111 1.352236 1.354872 1.361182 1.397252 1.402936 1.408117 1.421144 1.469825 1.488067 1.507518 1.524040 1.572943 1.732215 4.980674 5.033657 5.067358 5.872267 5.898226 5.918626 7.263285 8.831082 22.275364 22.312960 22.423085 22.469718 22.484897 22.509623 22.536923 22.540946 22.560466 22.564529 22.602389 22.617827 22.641678 22.649725 22.656721 22.665397 22.670900 22.680157 22.686063 22.747117 22.771539 31.463020 31.483114 31.566861 31.580467 31.591137 41.398298 41.406317 52.856964 191.490333 217.738043 137.016859 121.098316 37.172004 29.117824 29.117883 22.045255 22.045694 22.046197 22.046034 22.046278 15.958726 15.955410 15.952902 15.958618 15.962266 15.955863 15.954403 15.955579 15.954265 15.954911 15.954629 15.954124 15.954353 15.954116 15.953171 15.956522 15.956856 15.958015 15.957850 15.954867 15.955602 21.398189 18.407610 20.479418 20.497313 20.497476 17.469300 17.476913 17.477213 3.334035 3.193839 1.795424 2.882043 1.882283 1.856351 1.540647 1.937999 2.025898 2.058359 2.014670 1.787396 1.574035 1.626379 1.677428 1.816856 1.739908 1.954097 2.095065 1.362019 1.790141 1.834007 1.465137 1.539272 1.608497 1.552920 1.520896 1.386186 1.416982 1.755812 1.482289 1.421554 1.365045 1.484647 2.262291 1.367444 1.717651 1.731020 1.309795 1.426429 1.446515 2.277427 1.211370 1.210054 1.646224 1.239299 1.200016 1.209643 1.175613 1.309959 1.172135 1.527869 1.213686 1.248474 1.406411 1.305044 1.384996 1.148823 1.290015 1.326428 1.391613 1.444637 2.937189 2.602940 1.556909 1.461203 1.374694 1.298270 2.539118 1.486915 2.307014 2.207748 2.305282 2.503650 1.250419 1.422832 1.326926 1.817876 1.704707 1.808749 1.797551 1.865664 1.791048 3.505294 2.489956 1.408430 1.579381 1.462722 2.391942 2.660315 1.981045 2.894460 3.026590 1.245787 1.435824 1.897310 1.667892 1.566411 1.423297 1.113205 1.303109 1.435896 1.260813 1.398792 1.229657 1.227653 1.265182 1.410074 1.296266 1.248499 1.239719 1.316897 1.451000 1.296284 1.335718 1.341393 1.323289 1.327112 1.306424 1.264822 1.341733 1.301513 1.486839 1.154979 1.192427 1.423505 1.233831 1.547594 1.425413 1.385913 1.412216 1.728231 1.370999 1.547830 1.464087 1.321538 1.375500 1.369553 1.629921 1.425492 1.522186 1.461056 1.477318 1.362729 1.605175 1.419163 1.478951 1.597092 1.312721 1.488383 1.725957 1.622135 1.573985 1.761346 1.761776 1.881955 1.788814 1.849296 1.914150 1.737898 1.741896 1.771615 1.741185 1.735676 1.660616 1.817599 2.169182 2.067964 1.985383 1.925819 1.885673 2.109956 2.000654 2.103634 1.927845 1.992735 2.298418 2.063140 2.157976 2.382506 2.197765 2.248638 2.337314 2.089858 2.049562 1.842490 2.109158 2.097871 2.115770 2.336825 2.084345 2.226204 2.165454 2.060465 2.223810 2.673489 2.583435 2.616888 2.508387 2.138792 2.624277 2.456287 2.144475 2.303025 2.145207 2.556787 2.653904 3.069986 2.759728 2.414120 2.556562 2.484361 2.569870 2.310730 2.251042 1.988913 2.440974 2.171855 2.282996 2.270597 2.749167 2.355284 2.248729 2.540897 2.424780 2.403324 2.389757 2.309048 2.391160 2.370365 2.677156 2.520647 2.532976 2.788217 2.583389 2.591214 2.761342 2.714362 2.795702 2.822223 2.820693 2.694147 2.936986 3.004748 3.052194 3.251264 2.920030 2.863573 3.052260 3.194899 2.975732 3.024722 3.127074 3.001049 3.008807 3.097463 2.818842 3.029193 3.069058 3.052794 3.006416 3.029668 2.957352 2.999872 2.737145 2.968676 2.724444 2.642363 2.788462 2.839538 2.883080 2.654350 2.855055 2.740459 2.709102 2.777427 2.698616 2.734023 2.757856 2.750479 2.806950 2.755894 3.055513 2.875959 3.336817 4.963760 3.065358 2.986867 3.403785 4.656398 3.223142 2.981625 3.047637 3.466121 3.613533 4.018879 4.266355 5.680438 13.792156 13.874009 13.883013 16.516741 16.578091 16.511458 29.693313 34.882214 57.407668 57.405241 57.396265 57.399992 57.414451 57.411629 57.409689 57.410437 57.413380 57.408559 57.404040 57.399567 57.391013 57.374463 57.385076 57.389578 57.389982 57.396004 57.399190 57.384781 57.386625 80.071259 80.073141 80.071457 80.071157 80.071210 105.854646 105.854472 135.458531 495.284397 561.970889 2.186549050869D+03 PT71505.300S 2018-03-23T02:02:57.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97442 1.00952 1.08729 0.92109 1.80232 1.78403 1.80278 0.22732 0.22821 0.22702 0.91815 0.69210 0.92730 0.94842 0.54348 0.93323 0.74092 1.22755 0.97466 1.00631 1.18627 0.26925 1.79861 1.80021 1.80150 0.20778 0.20758 0.20668 0.74181 0.75689 0.77394 0.41835 0.41585 0.20826 1.13100 0.86131 1.01576 0.95627 1.22992 1.32219 1.38199 0.44250 0.48660 0.50387 1.13253 0.85900 0.96347 1.00627 1.22676 1.12349 1.06586 0.45410 0.35972 0.33642 1.13253 0.85900 0.96329 1.00629 1.20424 1.22045 0.99136 0.43982 0.43268 0.27818 1.15917 0.83102 0.80883 0.77193 1.14223 0.94198 0.98868 0.40289 0.11745 0.15739 1.15962 0.83051 0.86686 0.73659 1.03520 0.93657 0.98792 0.30074 0.12482 0.09931 1.15964 0.83049 0.87199 0.72788 0.95380 0.93999 1.06574 0.21349 0.07944 0.31276 1.15918 0.83118 0.83022 0.75641 1.06343 1.05965 1.00223 0.36060 0.27878 0.25864 1.15916 0.83123 0.83107 0.74183 1.10960 0.99171 1.02932 0.39054 0.25808 0.23484 1.17458 0.81386 0.75218 0.47466 0.85880 0.80931 0.81360 0.07507 0.03179 -0.00475 1.17429 0.81420 0.72454 0.61881 0.85281 0.88437 0.92455 0.03706 0.14177 0.20996 1.17422 0.81415 0.71753 0.70257 0.88828 0.91015 0.89065 0.13864 0.19737 0.17830 1.17435 0.81396 0.75841 0.35278 0.84438 0.82067 0.92097 0.07899 -0.10932 -0.03709 1.17429 0.81420 0.72594 0.61689 0.85124 0.89266 0.91783 0.03800 0.13618 0.19979 1.17435 0.81386 0.75609 0.33809 0.80745 0.92659 0.86963 0.06695 -0.23908 -0.21273 1.17422 0.81419 0.72797 0.69213 0.88840 0.91557 0.92411 0.17396 0.18930 0.23265 1.17425 0.81418 0.73049 0.67442 0.89902 0.92308 0.89707 0.18986 0.20008 0.18166 1.17433 0.81388 0.75078 0.54864 0.81164 0.91961 0.90660 0.24880 0.11090 0.26647 1.17423 0.81413 0.71987 0.70073 0.87129 0.88783 0.93109 0.07695 0.14318 0.25801 1.17447 0.81436 0.78111 0.20830 0.81462 0.87726 0.81801 0.13793 0.05708 0.15285 1.17434 0.81396 0.75100 0.54287 0.80947 0.93212 0.89459 0.19915 0.06589 0.16160 1.17433 0.81380 0.74020 0.73113 0.88304 0.79006 0.93531 0.23140 -0.01707 0.17858 1.17444 0.81386 0.76445 0.38701 0.84164 0.82788 0.90558 -0.01564 -0.00764 -0.23500 1.17434 0.81400 0.75031 0.52366 0.81635 0.92461 0.89313 0.19851 0.00032 0.13559 1.17445 0.81442 0.77947 0.26737 0.81001 0.83980 0.87098 0.19851 0.08943 0.20965 1.17435 0.81400 0.75245 0.54948 0.86428 0.84370 0.92411 0.17417 0.13318 0.16684 1.17435 0.81400 0.75227 0.54821 0.85592 0.85233 0.92435 0.11595 0.18953 0.16619 1.17437 0.81399 0.75416 0.54734 0.84866 0.84969 0.91949 0.05866 0.13585 0.11295 1.17437 0.81399 0.75409 0.54552 0.86692 0.82777 0.92372 0.13717 0.05870 0.11107 1.17415 0.81393 0.74613 0.57569 0.87081 0.87444 0.95646 0.03511 0.12357 0.03012 0.51203 0.25887 0.51444 0.27387 0.50822 0.25477 0.51262 0.26364 0.51408 0.27393 0.51360 0.25096 0.50785 0.23879 0.51229 0.25388 0.51622 0.25812 0.50943 0.25298 0.51985 0.28385 0.51287 0.24874 0.51333 0.20011 0.51119 0.27404 0.51119 0.26894 0.51544 0.24523 0.51357 0.23148 0.51626 0.22668 0.51663 0.22722 0.49064 0.17981 0.49884 0.18520 0.50790 0.21303 0.50830 0.21402 0.49749 0.19397 0.49709 0.19304 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 Cl S F O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.005466 1.257592 -0.331417 -0.527623 -0.527834 -0.321564 -0.078139 -0.155214 -0.600309 -0.577383 0.200902 -0.382358 -0.611873 0.381887 -0.367026 0.698796 -0.732492 -0.684126 -0.551645 -0.577292 0.164010 -0.344985 -0.460765 0.543428 -0.230839 -0.054082 -0.396563 -0.393102 -0.215171 -0.213322 -0.200421 0.229100 0.211688 0.237005 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72048 -88.33493 -24.25109 -18.80548 -18.80520 -14.03450 -14.02334 -13.99293 -13.96962 -13.95094 -10.01440 -9.98577 -9.98526 -9.97946 -9.97709 -9.97056 -9.95593 -9.95565 -9.95515 -9.95009 -9.94511 -9.94394 -9.94113 -9.93644 -9.93350 -9.92593 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0.80273 0.91033 0.90068 0.24886 0.11567 0.26390 1.17425 0.81414 0.71991 0.70047 0.86662 0.88379 0.92868 0.09036 0.14283 0.24332 1.17444 0.81434 0.78326 0.16953 0.83069 0.88422 0.81415 0.07356 0.06336 0.17364 1.17439 0.81398 0.75173 0.56424 0.80358 0.92099 0.88917 0.20931 0.06539 0.15969 1.17449 0.81380 0.73913 0.77294 0.86305 0.74503 0.92226 0.21448 0.00093 0.13633 1.17446 0.81391 0.76221 0.40461 0.86595 0.85144 0.84127 -0.07756 -0.07329 -0.09348 1.17437 0.81404 0.75232 0.53373 0.81308 0.91265 0.89278 0.20553 -0.02023 0.13038 1.17444 0.81436 0.78123 0.24394 0.84826 0.83893 0.84327 0.25457 0.06951 0.15224 1.17438 0.81397 0.75333 0.56449 0.88575 0.85744 0.87033 0.18990 0.06878 0.17318 1.17440 0.81402 0.75347 0.56641 0.86560 0.87377 0.87041 0.09218 0.20230 0.20408 1.17438 0.81401 0.75505 0.55570 0.85494 0.89282 0.86663 0.00869 0.15640 0.15181 1.17439 0.81403 0.75583 0.54505 0.90271 0.84674 0.86353 0.17780 0.01066 0.12434 1.17444 0.81389 0.75163 0.62009 0.82886 0.82724 0.92346 0.02712 0.06513 0.08235 0.51223 0.26541 0.51380 0.27363 0.50983 0.25067 0.51343 0.26781 0.51291 0.27629 0.51568 0.25106 0.50827 0.24785 0.51049 0.25776 0.51161 0.28376 0.50756 0.25421 0.51270 0.28615 0.50994 0.25471 0.51219 0.21346 0.51338 0.27216 0.50997 0.27020 0.51243 0.22769 0.51084 0.23076 0.51285 0.23863 0.51377 0.23283 0.48664 0.17726 0.48959 0.17227 0.50613 0.20693 0.50653 0.20781 0.49069 0.18923 0.49039 0.18775 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 Cl S F O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.048678 1.090821 -0.348642 -0.478240 -0.481853 -0.323369 -0.091641 -0.169194 -0.630679 -0.612855 0.187967 -0.375437 -0.590406 0.338131 -0.369122 0.642355 -0.719400 -0.679865 -0.542454 -0.564383 0.218826 -0.352473 -0.382444 0.530479 -0.208655 -0.020744 -0.351566 -0.416625 -0.230446 -0.215077 -0.114213 0.222361 0.212573 0.239498 0.218761 0.210793 0.233266 0.243882 0.231747 0.204630 0.238228 0.201155 0.235359 0.274350 0.214458 0.219832 0.259887 0.258407 0.248515 0.253397 0.336092 0.338143 0.286945 0.285666 0.320082 0.321856 0.00000 3.13625703e+00 2.20215762e+00 7.27528925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9716 5.5973 1.8492 9.9144 -242.2426 -199.6255 -188.2878 -20.6895 -5.0901 3.2766 -32.1907 10.4265 21.7642 -20.6895 -5.0901 3.2766 631.2196 -118.5576 -14.8550 -2.3919 67.6864 36.8937 65.1655 -22.8757 63.0741 -29.1622 -19693.3464 -7582.3164 -1585.7946 -1027.6410 409.3110 -427.9103 -252.1488 468.3444 -88.5918 -4457.2228 -3022.5598 -1482.0032 56.8204 179.1043 -179.6011 0 -2195.4039355 4.368E-9 1.097E-5 -23.9329703,7.7518235,16.1811468,-15.3821169,-3.7843423,2.4360722 C01 [X(C21H25Cl1F1N5O2S1)] 3.136257 2.2021576 0.7275289 @ -0.000000703 -0.000001524 0.000006826 -0.000005944 -0.000063980 0.000049926 -0.000021518 0.000021314 -0.000034052 -0.000003741 0.000015185 0.000000731 0.000019490 0.000004812 -0.000044767 0.000006394 0.000007296 0.000016777 0.000010043 0.000016693 -0.000000026 -0.000009947 -0.000000482 -0.000003492 -0.000008080 -0.000002601 -0.000011106 0.000006787 -0.000002025 -0.000009019 -0.000011064 -0.000023191 -0.000010678 0.000002783 0.000001755 0.000005500 -0.000003371 -0.000005263 0.000004716 0.000000627 -0.000004137 -0.000014677 -0.000018263 0.000004527 -0.000007844 -0.000003246 -0.000001439 0.000009254 0.000015590 0.000010663 0.000008295 0.000001420 0.000009111 0.000001775 -0.000006258 0.000002357 0.000012226 0.000022084 -0.000005965 0.000016251 -0.000020691 -0.000007941 -0.000004381 -0.000001278 -0.000003962 0.000003256 0.000003583 0.000005268 0.000000444 -0.000007199 -0.000012432 -0.000003718 -0.000002252 0.000009849 0.000005796 0.000014785 0.000010718 -0.000003424 0.000012663 0.000009895 0.000012592 -0.000006103 0.000003801 -0.000007103 -0.000015862 -0.000002029 -0.000015563 -0.000004219 -0.000012440 0.000003523 0.000023639 0.000024610 -0.000000677 -0.000001736 -0.000000507 0.000004315 0.000003437 -0.000001902 0.000008075 -0.000002094 0.000001565 0.000009014 -0.000002506 -0.000005914 0.000001276 -0.000002142 -0.000001608 0.000000572 0.000001475 -0.000006023 0.000001479 0.000005804 -0.000002164 -0.000000916 0.000000897 0.000001665 0.000002576 0.000007773 0.000004029 -0.000000358 0.000003296 0.000003219 -0.000005969 0.000004060 0.000001923 -0.000005864 0.000002867 0.000000318 -0.000002207 -0.000002493 -0.000003574 -0.000000129 -0.000004795 -0.000000013 0.000001724 -0.000000936 0.000001569 0.000000223 0.000002013 0.000004274 0.000003020 0.000001574 0.000003225 0.000006045 -0.000001332 -0.000000794 -0.000002093 0.000000356 -0.000003753 0.000002437 -0.000000414 -0.000003015 0.000003672 -0.000004459 0.000003239 0.000001993 0.000003005 0.000000228 -0.000001800 -0.000001330 -0.000002032 -0.000003959 -0.000002091 0.000001215 -0.000007705 -0.000000374 -0.000003612 -0.000002781 440.7734031999997 AuxInfo=1/0/N:17,18,15,12,20,13,27,28,22,29,30,25,19,24,16,14,31,23,26,21,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(7,8)(10,11)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.2,27.2,29.1,30.1/rA:56ClSFO1O1NN2N2NNCCCC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;;s12;s6;s12;s13;s11;s11;s14s16;s15;s6s8s9;s14;s1s16;s20;s22s23;s7s8s10;s24;s24;s27;s28;s2s29s30;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s25;s27;s28;s9;s9;s29;s30;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000279322 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H25ClFN5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 440.7734031999997 0 1 AuxInfo=1/0/N:17,18,15,12,20,13,27,28,22,29,30,25,19,24,16,14,31,23,26,21,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(7,8)(10,11)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.2,27.2,29.1,30.1/rA:56ClSFO1O1NN2N2NNCCCC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;;s12;s6;s12;s13;s11;s11;s14s16;s15;s6s8s9;s14;s1s16;s20;s22s23;s7s8s10;s24;s24;s27;s28;s2s29s30;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s25;s27;s28;s9;s9;s29;s30;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21073.inp" -scrdir="/scratch/" chk=000279322-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279322 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 35 32 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000078 0.064464 0.023039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.156445e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3333.3972458467 376 868 376 122 122 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C21H25ClFN5O2S 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 0 440.7734031999997 AuxInfo=1/0/N:17,18,15,12,20,13,27,28,22,29,30,25,19,24,16,14,31,23,26,21,11,1,3,10,9,8,7,6,4,5,2/E:(1,2)(7,8)(10,11)(29,30)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.2,27.2,29.1,30.1/rA:56ClSFO1O1NN2N2NNCCCC3CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;;;s6s7;;s12;s6;s12;s13;s11;s11;s14s16;s15;s6s8s9;s14;s1s16;s20;s22s23;s7s8s10;s24;s24;s27;s28;s2s29s30;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s25;s27;s28;s9;s9;s29;s30;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1410654 0.0675953 0.0503459 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= 29890 NPrTT= 150055 LenC2= 23249 LenP2D= 68514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 5.35D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 346 346 346 346 346 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -2194.43820982370 -2193.17262086772 1.265588955977 -2188.70013572757 4.472485140146 -2194.76749042968 -6.067354702108 -2194.58098948342 0.186500946259 -2195.21167973900 -0.630690255575 -2195.35866191692 -0.146982177920 -2195.37531966011 -0.016657743193 -2195.39892059518 -0.023600935071 -2195.40269510445 -0.003774509274 -2195.40359765388 -0.000902549422 -2195.40372522941 -0.000127575534 -2195.40382482532 -0.000099595909 -2195.40385036853 -0.000025543211 -2195.40385520495 -0.000004836425 -2195.40391319829 -0.000057993339 -2195.40392822891 -0.000015030615 -2195.40391658085 0.000011648060 -2195.40392845831 -0.000011877465 -2195.40392924056 -0.000000782247 -2195.40392925333 -0.000000012767 -2195.40392925446 -0.000000001128 -2195.40392925462 -0.000000000166 -2195.40392925486 -0.000000000237 -2195.40392925479 0.000000000069 -2195.40392925 25 2.186549147909e+03 -1.182363559555e+04 4.108285272538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 447922 IEndB= 447922 NGot= 402653184 MDV= 402363655 LenX= 402363655 LenY= 402221838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652244 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= 650000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 3.10D-14 1.00D-09 XBig12= 7.53D+02 1.12D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 3.10D-14 1.00D-09 XBig12= 3.64D+02 5.06D+00. 168 vectors produced by pass 2 Test12= 3.10D-14 1.00D-09 XBig12= 1.61D+00 3.55D-01. 168 vectors produced by pass 3 Test12= 3.10D-14 1.00D-09 XBig12= 2.14D-03 8.45D-03. 118 vectors produced by pass 4 Test12= 3.10D-14 1.00D-09 XBig12= 4.73D-07 8.21D-05. 13 vectors produced by pass 5 Test12= 3.10D-14 1.00D-09 XBig12= 5.66D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 3.10D-14 1.00D-09 XBig12= 1.22D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 806 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.255 -55.837 373.270 19.666 1.390 242.080 552.986 -96.122 713.886 77.416 12.237 537.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16906S 2018-03-23T03:13:46.000+01:00 -100.72048 -88.33492 -24.25108 -18.80548 -18.80520 -14.03450 -14.02334 -13.99293 -13.96963 -13.95095 -10.01441 -9.98577 -9.98526 -9.97947 -9.97710 -9.97056 -9.95592 -9.95564 -9.95514 -9.95010 -9.94509 -9.94393 -9.94113 -9.93644 -9.93351 -9.92593 -9.92278 -9.91665 -9.91636 -9.88510 -9.88237 -9.19947 -7.92562 -7.02505 -7.01168 -7.01120 -5.94551 -5.94401 -5.94272 -1.05353 -0.99084 -0.93089 -0.92374 -0.86538 -0.84465 -0.82955 -0.82666 -0.79229 -0.77858 -0.76864 -0.76382 -0.74471 -0.72124 -0.71487 -0.69331 -0.68290 -0.67534 -0.64624 -0.62279 -0.60504 -0.59518 -0.59461 -0.57503 -0.56554 -0.56044 -0.55151 -0.54016 -0.51515 -0.50711 -0.49488 -0.48760 -0.46748 -0.46607 -0.46550 -0.45838 -0.44991 -0.44883 -0.43869 -0.43712 -0.42763 -0.42604 -0.41967 -0.41690 -0.40792 -0.40487 -0.39761 -0.39528 -0.39211 -0.38741 -0.37278 -0.36687 -0.36232 -0.35504 -0.35362 -0.34998 -0.34298 -0.34205 -0.33453 -0.33038 -0.32480 -0.32272 -0.32148 -0.31495 -0.31381 -0.31151 -0.30872 -0.30698 -0.30349 -0.30127 -0.28442 -0.28220 -0.27715 -0.26992 -0.26745 -0.26055 -0.25369 -0.24756 -0.24136 -0.22127 -0.19841 -0.17976 -0.16887 -0.14764 -0.10096 -0.07835 -0.07163 -0.06941 -0.05526 -0.03357 -0.02314 -0.00875 0.00464 0.04709 0.05070 0.05470 0.05704 0.05922 0.06842 0.07178 0.07679 0.08569 0.08911 0.09515 0.09784 0.10059 0.10447 0.11814 0.11988 0.12257 0.12435 0.12621 0.12811 0.13338 0.13657 0.13969 0.14278 0.14541 0.15348 0.15416 0.15777 0.16174 0.16742 0.17132 0.17945 0.18161 0.18720 0.19001 0.19138 0.19836 0.20065 0.20830 0.21378 0.21569 0.21918 0.22453 0.23107 0.23203 0.24291 0.24562 0.25426 0.26152 0.26403 0.26973 0.27149 0.27439 0.27667 0.28509 0.29228 0.29767 0.29858 0.30539 0.30914 0.31176 0.31872 0.32190 0.32768 0.32902 0.33044 0.33500 0.33822 0.34217 0.34496 0.35214 0.35427 0.35567 0.36268 0.36477 0.36955 0.37376 0.38020 0.38511 0.38741 0.39187 0.39257 0.39560 0.39922 0.40832 0.41349 0.41710 0.42380 0.42560 0.42974 0.43334 0.43572 0.45004 0.45255 0.45761 0.46438 0.47140 0.47902 0.48338 0.48784 0.49454 0.50317 0.50562 0.51219 0.51882 0.52580 0.53317 0.53686 0.54359 0.55433 0.56180 0.56642 0.57599 0.58407 0.58706 0.59453 0.59909 0.60750 0.61199 0.61438 0.62847 0.63832 0.64711 0.66268 0.67592 0.67973 0.68102 0.69138 0.69690 0.70159 0.71013 0.71611 0.71694 0.72920 0.73382 0.74159 0.75638 0.76627 0.77123 0.78402 0.79133 0.80663 0.81603 0.83375 0.83968 0.84294 0.86139 0.87734 0.88191 0.89743 0.90915 0.91234 0.91603 0.92128 0.92689 0.93076 0.94092 0.94838 0.95174 0.95794 0.96931 0.97401 0.98320 0.98495 0.99149 1.00100 1.01477 1.01840 1.02869 1.03668 1.05427 1.06118 1.06764 1.08292 1.09170 1.10677 1.12217 1.13421 1.14106 1.14261 1.14791 1.16013 1.16643 1.18283 1.18988 1.22247 1.23358 1.27051 1.27845 1.30071 1.32359 1.34411 1.35224 1.35487 1.36118 1.39728 1.40293 1.40814 1.42117 1.46983 1.48807 1.50752 1.52402 1.57296 1.73221 4.98066 5.03366 5.06735 5.87225 5.89824 5.91861 7.26329 8.83108 22.27537 22.31296 22.42308 22.46971 22.48490 22.50962 22.53693 22.54095 22.56047 22.56453 22.60240 22.61783 22.64168 22.64973 22.65672 22.66540 22.67090 22.68017 22.68606 22.74713 22.77154 31.46302 31.48312 31.56686 31.58046 31.59113 41.39830 41.40632 52.85697 191.49033 217.73804 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 Cl S F O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.048621 1.090792 -0.348636 -0.478222 -0.481848 -0.323474 -0.091441 -0.169158 -0.630681 -0.612909 0.187829 -0.375333 -0.590454 0.338199 -0.369225 0.642300 -0.719562 -0.679818 -0.542338 -0.564445 0.218934 -0.352525 -0.382542 0.530655 -0.208732 -0.020749 -0.351547 -0.416615 -0.230626 -0.215232 -0.113993 0.222341 0.212578 0.239522 0.218755 0.210793 0.233308 0.243906 0.231742 0.204637 0.238230 0.201146 0.235400 0.274375 0.214469 0.219823 0.259877 0.258438 0.248486 0.253388 0.336102 0.338135 0.286942 0.285701 0.320069 0.321853 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 30 31 Cl S F O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.048621 1.090792 -0.348636 -0.478222 -0.481848 -0.323474 -0.091441 -0.169158 0.043555 0.029013 0.187829 0.059586 -0.132177 0.338199 0.074876 0.642300 -0.039277 -0.005042 -0.267963 -0.130154 0.218934 -0.092648 -0.382542 0.530655 0.049706 -0.020749 -0.103061 -0.163227 0.056317 0.070469 -0.113993 0.00000 3.25499860e+00 -1.97596883e+00 -8.46272801e-01 3.25254556e+02 -5.58373072e+01 3.73269570e+02 1.96659781e+01 1.38979042e+00 2.42079824e+02 -7.5241 -2.7308 0.0008 0.0015 0.0019 3.4716 6.8013 12.8669 13.4356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.7076 12.7444 12.8634 18.2322 30.9571 33.1826 38.0484 50.2828 56.4805 78.6247 96.3846 112.2079 124.4150 126.8170 137.1855 148.9432 170.5873 187.0858 195.9247 206.8391 223.6807 224.2266 230.4219 242.6167 268.6738 270.6069 288.3351 303.1854 305.8704 312.4887 321.3540 336.3654 348.4166 362.4134 376.0742 383.3748 386.4556 390.0669 402.6599 419.5954 428.4481 439.2667 469.5872 472.4453 497.5417 507.5129 514.9765 518.7459 525.6056 530.2886 555.5208 559.8074 569.1146 617.3724 618.6160 629.1071 642.1099 667.3971 689.4813 717.0724 723.6927 726.9583 748.8115 791.4638 801.1462 817.5744 826.2876 835.0037 840.0718 853.9892 856.3945 864.0365 886.8425 910.3499 922.6276 947.1373 955.8577 962.0557 964.5368 980.9558 988.6484 990.4842 993.2075 1001.6165 1017.9524 1036.4900 1047.1009 1049.2991 1053.1299 1068.9901 1105.0862 1106.8898 1120.6432 1129.0879 1131.7475 1141.0089 1181.4758 1187.7777 1190.8690 1195.6945 1214.4251 1240.6287 1251.6705 1259.9783 1276.8400 1286.9996 1292.0791 1304.0528 1316.8244 1328.3293 1351.3839 1359.5020 1366.9972 1384.1785 1389.5939 1393.5195 1401.7173 1405.2316 1444.8197 1448.9138 1460.2574 1460.7968 1463.1231 1465.5305 1468.3883 1473.0682 1476.1761 1476.8786 1487.4875 1533.4038 1568.9207 1570.4930 1588.2141 1589.8584 1593.6802 1609.3429 1618.8843 2973.1315 2977.7858 2979.3926 2985.9793 2991.3480 2995.6679 3019.4164 3037.6188 3056.1742 3060.7098 3079.0373 3093.5858 3094.1092 3104.8674 3140.2273 3142.3704 3142.8404 3155.1137 3166.2869 3169.0093 3174.6926 3552.4214 3566.6461 3707.1532 3728.4442 7.5302 7.5768 7.7385 4.5802 6.7436 5.1039 5.2097 6.1252 6.7382 5.8754 5.6420 2.2366 3.6605 4.3120 5.8523 4.7773 4.2955 5.8823 7.0418 6.0076 6.1167 1.3356 4.7546 3.3686 1.0588 4.1465 3.5405 3.1734 3.5249 2.8947 6.1716 3.4013 5.0549 5.4144 2.8336 3.2160 1.2722 1.2409 2.8790 3.5777 3.7711 11.2371 3.0535 3.5861 2.2400 2.2580 3.2224 3.8850 1.2676 1.9226 3.5983 6.4201 4.4821 6.8213 5.8806 5.3525 4.0002 7.5351 5.8707 3.4535 10.0717 2.4742 1.4481 3.6552 2.3768 3.2512 1.4593 1.6451 1.2710 10.1905 2.2895 3.0211 1.6847 1.5559 1.5150 1.8389 1.3747 2.7311 1.3443 1.3976 4.6321 1.5149 13.1058 2.9429 4.8815 3.0657 2.4529 2.4095 2.4796 2.1767 1.9097 1.5106 2.1108 1.3848 2.0237 1.2286 1.5797 1.2001 1.5267 2.5834 2.5550 3.4075 1.4074 1.5281 1.4545 2.0929 1.1454 1.2454 1.3619 1.4291 2.4358 2.4845 1.2304 1.2719 7.2084 3.6640 2.5440 4.1497 3.8794 1.0805 1.3500 1.4922 1.2685 1.6633 1.0744 1.2553 1.1621 1.0703 1.1023 2.5743 3.7203 2.3225 5.9452 7.2800 6.2362 2.3209 2.0670 1.0598 1.0604 1.0351 1.0602 1.0351 1.0625 1.0966 1.1013 1.1026 1.1034 1.0999 1.1006 1.1002 1.0992 1.0894 1.0921 1.0894 1.0884 1.0957 1.0971 1.0973 1.0445 1.0438 1.1053 1.1058 0.0000 0.0007 0.0008 0.0009 0.0038 0.0033 0.0044 0.0091 0.0127 0.0214 0.0309 0.0166 0.0334 0.0409 0.0649 0.0624 0.0736 0.1213 0.1593 0.1514 0.1803 0.0396 0.1487 0.1168 0.0450 0.1789 0.1734 0.1719 0.1943 0.1665 0.3755 0.2267 0.3615 0.4190 0.2361 0.2785 0.1119 0.1112 0.2750 0.3711 0.4079 1.2775 0.3967 0.4716 0.3267 0.3427 0.5035 0.6160 0.2063 0.3185 0.6543 1.1854 0.8553 1.5318 1.3259 1.2481 0.9717 1.9774 1.6443 1.0463 3.1078 0.7704 0.4784 1.3490 0.8988 1.2804 0.5870 0.6758 0.5285 4.3787 0.9893 1.3289 0.7807 0.7597 0.7598 0.9719 0.7400 1.4893 0.7369 0.7924 2.6675 0.8756 7.6172 1.7395 2.9803 1.9405 1.5845 1.5631 1.6203 1.4655 1.3740 1.0905 1.5618 1.0401 1.5272 0.9424 1.2992 0.9975 1.2757 2.1761 2.2201 3.0901 1.2991 1.4293 1.3971 2.0425 1.1266 1.2478 1.3913 1.4857 2.6209 2.7055 1.3547 1.4357 8.2010 4.1922 2.9450 4.8279 4.7714 1.3364 1.6961 1.8761 1.6000 2.1048 1.3649 1.6049 1.4920 1.3754 1.4370 3.5663 5.3954 3.3750 8.8355 10.8417 9.3319 3.5416 3.1916 5.5194 5.5400 5.4136 5.5693 5.4574 5.6175 5.8904 5.9869 6.0675 6.0899 6.1437 6.2060 6.2059 6.2435 6.3296 6.3539 6.3400 6.3839 6.4718 6.4914 6.5163 7.7661 7.8230 8.9494 9.0573 0.0999 0.5189 0.1120 0.5937 0.8489 0.1562 0.8321 1.3358 0.2595 1.0353 0.5035 0.2288 0.5200 1.0082 1.6607 1.4408 2.2014 5.1076 0.9969 2.0819 1.7398 1.1486 1.9743 5.3320 0.5796 7.3301 0.7201 7.7000 3.6219 0.7034 3.4830 6.7690 1.9408 3.3772 1.5477 0.2905 70.4274 333.9609 0.0775 11.4324 8.0932 69.9332 3.2125 10.8023 75.4067 14.0337 10.6132 2.1079 21.3871 25.9105 43.5278 144.5726 5.3137 0.6442 10.9072 26.8099 8.9962 11.0909 2.7188 1.3065 28.4994 2.2505 5.5411 7.1413 26.1249 27.8851 28.2178 36.4926 1.5357 70.6807 28.2037 8.2805 5.5569 2.5796 4.2561 7.9197 1.4545 1.3096 0.0306 2.3776 0.5105 1.5244 73.6549 11.7380 51.7678 13.5225 34.4665 31.8484 5.4151 1.8941 1.5004 15.4883 1.9255 1.4760 39.4656 3.4229 15.9000 7.4406 13.9096 25.1786 5.7429 17.7789 10.5760 16.3450 17.6528 55.9777 13.2110 1.1196 2.8817 2.1576 0.6233 10.3839 42.7894 19.8487 7.2207 138.8608 13.6628 246.8153 116.0281 3.7725 45.9147 62.5115 39.9746 8.2832 3.7894 5.7190 33.0537 20.4661 13.0920 240.6088 124.7857 97.1112 23.2418 1.0947 71.6292 587.9978 431.5947 3.0677 10.8171 20.2822 67.7244 23.7026 21.0214 2.1428 5.5692 43.2617 42.8488 24.3760 32.5384 11.1997 27.5515 10.8298 3.7315 4.5615 2.6502 0.2375 8.5167 3.1155 59.5567 88.5741 48.8238 38.4857 17 16 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 0.06 0.11 0.05 0.07 -0.01 -0.06 -0.12 0.10 -0.06 0.26 0.21 0.24 0.01 -0.05 0.00 -0.01 -0.07 -0.03 -0.05 -0.08 -0.03 -0.05 -0.06 -0.01 -0.02 -0.10 -0.06 -0.09 -0.06 0.00 -0.02 0.03 -0.03 -0.03 0.03 -0.01 0.00 -0.05 0.00 0.01 0.02 -0.03 -0.03 0.00 0.00 0.02 -0.04 0.00 0.01 -0.07 0.05 -0.04 -0.01 -0.01 0.00 0.01 -0.05 -0.08 -0.06 -0.02 -0.03 -0.07 0.01 0.04 -0.03 0.01 0.04 0.03 -0.03 -0.04 -0.07 0.01 0.05 -0.08 -0.04 -0.06 0.00 -0.14 0.07 0.08 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