Gaussian 09 GINC-KIMIK2072 CBGUSER 000275979 EM64L-G09RevD.01 19-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 366.32729999999975 0 1 AuxInfo=1/0/N:26,27,25,23,24,14,15,17,19,18,20,10,12,11,13,9,21,22,8,6,7,16,28,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,27.1/rA:53SOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s1;s6;s7;s6;s7;s8;s8;s4s9;s10;s11;s12;s13;s17s19;s18s20;s14;s15;s23s24;s21;s22;s2s3s16;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29301.inp" -scrdir="/scratch/" chk=000275979.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 000275979 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 5 9 28 53 28 16 51 52 6 7 8 10 12 11 13 14 15 16 29 30 17 31 18 32 19 33 20 34 23 35 24 36 28 37 21 38 22 39 21 40 22 41 26 27 25 42 25 43 44 45 46 47 48 49 50 1.8608 1.8194 1.3712 0.9952 1.2076 1.4809 1.0152 1.0195 1.5172 1.5146 1.51 1.4024 1.4075 1.402 1.4067 1.403 1.4075 1.5352 1.1041 1.1071 1.3961 1.0914 1.3971 1.0888 1.3947 1.0931 1.3942 1.092 1.3988 1.0913 1.3952 1.098 1.5338 1.1295 1.403 1.0882 1.4026 1.0881 1.4042 1.0882 1.4041 1.0883 1.4938 1.4938 1.3965 1.0887 1.3993 1.0899 1.0881 1.098 1.0981 1.1007 1.1002 1.0983 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 28 16 16 51 1 1 1 6 6 7 5 5 10 5 5 11 5 5 14 1 1 1 16 16 29 6 6 17 7 7 18 6 6 19 7 7 20 8 8 23 8 8 24 4 4 4 9 9 28 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 14 14 25 15 15 25 23 23 24 21 21 21 45 45 46 22 22 22 48 48 49 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 9 53 51 52 52 6 7 8 7 8 8 10 12 12 11 13 13 14 15 15 16 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 23 35 35 24 36 36 9 28 37 28 37 37 21 38 38 22 39 39 21 40 40 22 41 41 19 26 26 20 27 27 25 42 42 25 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 3 16 16 108.593 112.7653 111.0529 111.496 108.0814 99.0709 108.984 108.7606 111.1712 114.747 113.0577 122.0612 119.0534 118.8816 122.1522 119.2287 118.5985 121.1527 120.0156 118.8316 104.1435 110.4375 111.3235 111.671 112.2405 107.0895 120.5858 120.4911 118.9222 120.6609 121.0198 118.3193 120.5309 120.5355 118.9266 120.8723 119.933 119.1946 120.5033 120.5176 118.9782 120.5207 120.4453 119.0338 115.2767 107.2785 107.4848 108.1784 109.9441 108.4759 120.448 119.5223 120.0295 120.5354 119.5211 119.9434 120.4152 119.5877 119.9969 120.3129 119.6545 120.0325 119.1121 120.4395 120.4472 119.0106 120.497 120.4868 120.2929 119.6427 120.0639 120.2735 119.5543 120.1721 119.5754 120.27 120.154 112.4126 112.3524 110.5488 106.9899 107.1287 107.1043 110.7182 112.3333 112.2919 107.1395 107.1817 106.8738 121.1076 108.9549 129.9037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 53 53 51 51 51 52 52 52 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 5 5 15 15 5 5 14 14 1 1 1 29 29 29 30 30 30 6 6 31 31 7 7 32 32 6 6 33 33 7 7 34 34 8 8 35 35 8 8 36 36 4 4 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 17 17 17 19 19 19 18 18 18 20 20 20 14 14 42 42 15 15 43 43 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 9 9 9 28 28 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 28 28 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 25 25 25 25 6 7 8 16 29 30 3 16 9 28 37 9 28 37 10 12 10 12 10 12 11 13 11 13 11 13 14 15 14 15 14 15 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 23 35 23 35 24 36 24 36 4 28 37 4 28 37 4 28 37 21 38 21 38 22 39 22 39 21 40 21 40 22 41 22 41 25 42 25 42 25 43 25 43 2 3 2 3 2 3 19 26 19 26 20 27 20 27 17 26 17 26 18 27 18 27 45 46 47 45 46 47 48 49 50 48 49 50 24 44 24 44 23 44 23 44 155.852 -87.9363 35.7244 -144.115 95.865 -22.9585 -4.7036 177.2133 54.9433 175.4869 -68.0294 -65.6554 54.8882 171.3719 -126.8002 53.9212 118.6741 -60.6044 -11.1922 169.5292 39.63 -142.0428 147.8115 -33.8613 -81.4396 96.8876 -128.1532 51.7924 121.9758 -58.0786 -6.9572 172.9884 179.1784 -1.1839 -1.5419 178.0958 -178.8259 2.1467 1.8724 -177.155 179.3624 -0.6562 1.0251 -178.9936 -179.3405 0.7551 -0.9535 179.1421 179.4165 -0.9423 -0.5298 179.1114 -179.3672 0.4328 0.5797 -179.6204 151.9716 31.9204 -86.373 -88.8442 151.1046 32.8112 31.4287 -88.6226 153.084 0.2207 -179.5917 -179.4226 0.765 -0.3324 179.5169 179.6858 -0.4649 -0.8826 179.2431 178.1603 -1.714 0.1846 -179.7236 -179.9103 0.1816 0.1485 179.9234 -179.4982 0.2767 -0.2479 179.8655 179.9494 0.0628 132.3363 -45.5241 -102.718 79.4216 16.5076 -161.3528 0.7894 -178.8023 -179.3992 1.0091 -0.4498 -179.5982 179.7016 0.5531 -0.4583 179.1334 179.4155 -0.9929 0.5221 179.6706 -179.5701 -0.4216 -151.5691 -30.8155 88.7722 28.8447 149.5983 -90.814 88.4729 -151.791 -31.2891 -90.6629 29.0732 149.5751 0.1919 179.9382 -179.582 0.1643 -0.1421 -179.8887 179.7438 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124913 LenC2= 21437 LenP2D= 65105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.30D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00016 0.00101 0.00188 0.00321 0.00408 0.00558 0.00721 0.00883 0.01086 0.01404 0.01535 0.01581 0.01695 0.01754 0.01890 0.01909 0.02012 0.02033 0.02052 0.02072 0.02081 0.02083 0.02087 0.02097 0.02101 0.02103 0.02107 0.02117 0.02117 0.02122 0.02130 0.02139 0.02164 0.02168 0.02180 0.02289 0.02339 0.03087 0.03791 0.04613 0.05063 0.05235 0.05691 0.06296 0.06517 0.06894 0.07069 0.07155 0.07236 0.08323 0.10551 0.11476 0.13950 0.14045 0.14839 0.15436 0.15604 0.15690 0.15894 0.15923 0.15978 0.15989 0.15992 0.15998 0.16002 0.16003 0.16006 0.16022 0.16029 0.16044 0.16070 0.16074 0.16136 0.16181 0.16363 0.16500 0.17485 0.18325 0.19716 0.19986 0.20802 0.21978 0.21988 0.22019 0.22064 0.22377 0.22799 0.23003 0.23246 0.23551 0.23996 0.24443 0.24623 0.25062 0.25394 0.27138 0.28634 0.29019 0.29706 0.30757 0.31371 0.31950 0.32315 0.33038 0.33140 0.33223 0.33424 0.33621 0.33714 0.33854 0.33864 0.33934 0.34017 0.34117 0.34332 0.34431 0.34506 0.34697 0.34805 0.34875 0.34967 0.35010 0.35021 0.35039 0.35104 0.35158 0.35854 0.36723 0.37220 0.41070 0.41359 0.41533 0.41731 0.41943 0.42312 0.42790 0.44163 0.44353 0.44885 0.44947 0.45107 0.45238 0.45300 0.45617 0.45949 0.46164 0.46397 0.46889 0.47390 0.48639 0.49808 0.96491 RFO step: Lambda=-2.01494230D-08. 1 2 3 0.00305112 0.00002253 0.00000000 0.00002174 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.74071 3.59235 2.63273 1.88329 2.36379 2.78176 1.93097 1.93551 2.92331 2.92213 2.90631 2.67461 2.68664 2.66933 2.68925 2.67917 2.68918 2.94075 2.08599 2.08410 2.67332 2.06785 2.67438 2.06791 2.65896 2.07129 2.66037 2.07093 2.67486 2.06702 2.66176 2.06925 2.89460 2.08349 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2.09131 2.08253 2.11386 2.07771 2.09096 1.96718 1.86334 1.90030 1.92010 1.92259 1.88786 2.11927 2.08054 2.08337 2.11862 2.08147 2.08306 2.11510 2.08442 2.08363 2.11556 2.08328 2.08431 2.05219 2.12067 2.11031 2.05062 2.12154 2.11095 2.10178 2.08492 2.09647 2.09878 2.08594 2.09829 2.08087 2.10165 2.10057 1.94480 1.94643 1.93988 1.88370 1.86805 1.87749 1.94387 1.94224 1.94563 1.86761 1.88139 1.87958 2.14434 1.95815 2.18045 2.84476 -1.41804 0.74803 -2.81200 1.36675 -0.72285 -0.03441 3.13014 1.25190 -2.92119 -0.88685 -1.11267 0.99742 3.03176 -2.25691 0.96360 1.96791 -1.09477 -0.24722 2.97329 0.21341 -2.92839 2.17318 -0.96862 -1.88831 1.25308 -2.10778 0.98930 2.20817 -0.97794 0.03833 3.13541 -3.07989 0.05460 -0.01637 3.11812 3.09176 -0.04259 0.02509 -3.10926 3.13450 -0.04878 -0.00689 3.09301 -3.13189 0.02273 0.00951 -3.11905 3.11217 -0.02985 0.01449 -3.12753 -3.10956 -0.00708 -0.01063 3.09185 -3.13972 1.06611 -1.01352 -1.02835 -3.10570 1.09785 1.06956 -1.00779 -3.08742 -0.00271 3.13707 -3.13725 0.00252 -0.00090 3.13243 -3.10064 0.03269 -0.01492 3.13427 3.11941 -0.01458 -0.00440 -3.13745 3.12415 -0.00891 -0.00653 3.14138 3.13549 0.00021 -0.00129 3.12023 -3.10348 0.01804 2.12548 -0.99258 -2.01786 1.14726 0.08289 -3.03518 0.01322 -3.12414 -3.12655 0.01927 0.00612 3.13480 -3.12721 0.00147 -0.00450 3.13290 3.12950 -0.01629 -0.00349 -3.13226 3.12956 0.00080 -2.28624 -0.17997 1.91501 0.85972 2.96599 -1.22222 2.14756 -2.05329 0.04543 -1.00739 1.07495 -3.10952 -0.00565 -3.13302 3.12958 0.00221 0.00951 3.13689 -3.11187 0.01551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.030489 0.003051 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.642196e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 5 9 28 53 28 16 51 52 6 7 8 10 12 11 13 14 15 16 29 30 17 31 18 32 19 33 20 34 23 35 24 36 28 37 21 38 22 39 21 40 22 41 26 27 25 42 25 43 44 45 46 47 48 49 50 1.9795 1.901 1.3932 0.9966 1.2509 1.472 1.0218 1.0242 1.5469 1.5463 1.538 1.4153 1.4217 1.4125 1.4231 1.4178 1.4231 1.5562 1.1039 1.1029 1.4147 1.0943 1.4152 1.0943 1.4071 1.0961 1.4078 1.0959 1.4155 1.0938 1.4085 1.095 1.5318 1.1025 1.415 1.097 1.4147 1.0971 1.4209 1.0973 1.4209 1.0974 1.5188 1.5189 1.4114 1.0961 1.4161 1.0953 1.0958 1.1057 1.1037 1.1071 1.1063 1.1064 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 28 16 16 51 1 1 1 6 6 7 5 5 10 5 5 11 5 5 14 1 1 1 16 16 29 6 6 17 7 7 18 6 6 19 7 7 20 8 8 23 8 8 24 4 4 4 9 9 28 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 14 14 25 15 15 25 23 23 24 21 21 21 45 45 46 22 22 22 48 48 49 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 9 53 51 52 52 6 7 8 7 8 8 10 12 12 11 13 13 14 15 15 16 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 23 35 35 24 36 36 9 28 37 28 37 37 21 38 38 22 39 39 21 40 40 22 41 41 19 26 26 20 27 27 25 42 42 25 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 3 16 16 103.4893 109.4679 115.3421 114.1882 114.3469 102.7509 111.3711 106.837 108.3182 113.8742 113.2188 122.9496 119.0181 117.8842 124.1487 118.1868 117.6645 122.3013 119.529 118.1223 110.311 109.9381 108.0753 109.2736 109.5133 109.7128 120.8053 119.9986 119.1948 121.0628 119.2482 119.6458 121.1013 119.3026 119.5948 121.1775 119.3646 119.4536 120.8569 119.8232 119.3199 121.1156 119.0439 119.8028 112.7092 106.7614 108.8803 110.0134 110.1568 108.1672 121.4251 119.2063 119.3685 121.3877 119.2601 119.3506 121.1864 119.4289 119.3833 121.2134 119.363 119.4217 117.5821 121.5054 120.9121 117.4914 121.5578 120.9471 120.4232 119.4574 120.1185 120.2511 119.5155 120.2234 119.225 120.4156 120.3543 111.429 111.5229 111.1462 107.9277 107.032 107.5715 111.3589 111.297 111.4776 107.0073 107.7794 107.7083 122.8615 112.1938 124.9305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 53 53 51 51 51 52 52 52 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 5 5 15 15 5 5 14 14 1 1 1 29 29 29 30 30 30 6 6 31 31 7 7 32 32 6 6 33 33 7 7 34 34 8 8 35 35 8 8 36 36 4 4 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 17 17 17 19 19 19 18 18 18 20 20 20 14 14 42 42 15 15 43 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 5 5 5 9 9 9 28 28 16 16 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 28 28 28 28 28 28 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 25 25 25 6 7 8 16 29 30 3 16 9 28 37 9 28 37 10 12 10 12 10 12 11 13 11 13 11 13 14 15 14 15 14 15 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 23 35 23 35 24 36 24 36 4 28 37 4 28 37 4 28 37 21 38 21 38 22 39 22 39 21 40 21 40 22 41 22 41 25 42 25 42 25 43 25 43 2 3 2 3 2 3 19 26 19 26 20 27 20 27 17 26 17 26 18 27 18 27 45 46 47 45 46 47 48 49 50 48 49 50 24 44 24 44 23 44 23 162.9929 -81.2481 42.8586 -161.129 78.2958 -41.4287 -1.9737 179.3387 71.7026 -167.3996 -50.839 -63.7595 57.1383 173.6988 -129.3068 55.2133 112.7572 -62.7226 -14.1613 170.3589 12.2149 -167.7846 124.4999 -55.4997 -108.2041 71.7964 -120.7614 56.6866 126.5256 -56.0265 2.2021 179.6501 -176.4667 3.1248 -0.9385 178.653 177.1468 -2.4384 1.4377 -178.1475 179.5997 -2.799 -0.4008 177.2005 -179.4492 1.3088 0.5513 -178.6908 178.3142 -1.7107 0.832 -179.1929 -178.1646 -0.4053 -0.6104 177.1489 -179.9022 61.0758 -58.0796 -58.9295 -177.9515 62.8931 61.271 -57.7511 -176.9064 -0.1542 179.7396 -179.749 0.1449 -0.0582 179.4631 -177.6502 1.8711 -0.8546 179.5815 178.7294 -0.8345 -0.2461 -179.7507 178.9953 -0.5094 -0.3748 179.9869 179.6499 0.0116 -0.0734 178.7771 -177.8159 1.0346 121.7981 -56.8573 -115.6 65.7446 4.7645 -173.8909 0.757 -179.0039 -179.1367 1.1024 0.3692 179.6788 -179.1517 0.158 -0.2575 179.5049 179.3066 -0.931 -0.2184 -179.5325 179.286 -0.0281 -130.9895 -10.3094 109.7235 49.2575 169.9377 -70.0295 122.1592 -118.531 1.7477 -58.5548 60.755 -178.9663 -0.3244 -179.5093 179.3115 0.1267 0.5455 179.7308 -178.2969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.32729999999975 AuxInfo=1/0/N:26,27,25,23,24,14,15,17,19,18,20,10,12,11,13,9,21,22,8,6,7,16,28,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,27.1/rA:53SOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s1;s6;s7;s6;s7;s8;s8;s4s9;s10;s11;s12;s13;s17s19;s18s20;s14;s15;s23s24;s21;s22;s2s3s16;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1800865 0.1500613 0.1187114 -9.95071 -9.94634 -9.92111 -9.91242 -9.90983 -9.90876 -9.90781 -9.90723 -9.90158 -9.90105 -9.89902 -9.89871 -9.89855 -9.89705 -9.89597 -9.89564 -9.89543 -9.89487 -9.89486 -9.89430 -9.89343 -9.88706 -9.88550 -7.67278 -5.69640 -5.69036 -5.68145 -1.02763 -0.94106 -0.82454 -0.81076 -0.78125 -0.78014 -0.75535 -0.72260 -0.70190 -0.68881 -0.67636 -0.67621 -0.67477 -0.65792 -0.63483 -0.61899 -0.59783 -0.57120 -0.55310 -0.54856 -0.54199 -0.53330 -0.52412 -0.52305 -0.50186 -0.47916 -0.46915 -0.45988 -0.44679 -0.43002 -0.42297 -0.41564 -0.41449 -0.40812 -0.40266 -0.39828 -0.39706 -0.39214 -0.38818 -0.37859 -0.37582 -0.37322 -0.37305 -0.37194 -0.36795 -0.36440 -0.36101 -0.35597 -0.33920 -0.33508 -0.33148 -0.32118 -0.31892 -0.31701 -0.31278 -0.30619 -0.30205 -0.29959 -0.29403 -0.28974 -0.28870 -0.27850 -0.25860 -0.23490 -0.22992 -0.22666 -0.22315 -0.21952 -0.21719 -0.20339 -0.19364 -0.17891 -0.05071 -0.03943 -0.03538 -0.03342 -0.03098 -0.02741 -0.02374 0.03167 0.03566 0.05401 0.07789 0.08407 0.09282 0.09496 0.09562 0.10179 0.10433 0.10748 0.11157 0.11664 0.12014 0.13255 0.13612 0.13945 0.14193 0.14346 0.14669 0.15307 0.15448 0.15847 0.16137 0.16216 0.16645 0.16756 0.17032 0.17330 0.17774 0.18218 0.18466 0.18931 0.19973 0.20531 0.21217 0.21628 0.22041 0.22760 0.22787 0.23387 0.23600 0.23979 0.24950 0.25003 0.25379 0.25543 0.26358 0.26515 0.26804 0.27400 0.28110 0.28593 0.29050 0.29543 0.31104 0.31158 0.31866 0.32212 0.33171 0.33356 0.33482 0.34013 0.34193 0.34713 0.35207 0.35863 0.36050 0.36670 0.37139 0.37723 0.37732 0.38101 0.38739 0.39073 0.39212 0.39900 0.40126 0.40602 0.41348 0.41769 0.41894 0.42115 0.42462 0.42569 0.43267 0.43646 0.43957 0.44442 0.44811 0.45545 0.45866 0.46761 0.46889 0.47719 0.48623 0.49077 0.49493 0.50355 0.51281 0.51711 0.52993 0.53512 0.53977 0.54757 0.55227 0.56053 0.56720 0.57527 0.58395 0.58495 0.60134 0.61224 0.62204 0.62799 0.63718 0.64264 0.64979 0.65799 0.66315 0.66446 0.66697 0.67079 0.68629 0.68902 0.70225 0.70996 0.72923 0.74019 0.74297 0.76610 0.77664 0.77942 0.78868 0.79153 0.79696 0.81594 0.82015 0.83935 0.84621 0.87151 0.88561 0.89738 0.90098 0.90950 0.92012 0.92405 0.93441 0.94241 0.95340 0.95789 0.96455 0.97611 0.97947 0.98597 1.00636 1.00684 1.00868 1.01830 1.02966 1.03133 1.05258 1.05873 1.06658 1.07913 1.08746 1.10284 1.10674 1.11413 1.12033 1.12233 1.13724 1.16285 1.16881 1.19166 1.21298 1.22272 1.24847 1.25040 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0.26896 -0.04995 -0.18379 -0.04654 0.02215 -0.43563 -0.10241 -0.00268 -0.19733 -0.06007 0.06921 -0.06091 -0.03998 -0.05783 -0.00597 -0.15258 0.01117 0.12349 -0.17270 0.07172 0.12960 -0.12515 -0.05135 0.10802 0.00814 -0.48339 0.43381 0.01451 -0.11720 0.05158 0.06521 -0.00491 -0.01290 0.00177 -0.02348 -0.04184 0.01917 -0.00256 0.01795 -0.00283 -0.01021 0.00487 -0.01044 -0.04184 0.02601 0.01987 -0.01546 0.00041 0.00890 0.00294 0.00733 0.00631 0.00690 -0.00423 0.00082 -0.00497 0.01807 -0.00030 0.01313 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.0691 2.3081 1.1797 2.8039 -163.4748 -163.5599 -165.4318 -12.3464 -10.2080 1.2445 0.6807 0.5956 -1.2763 -12.3464 -10.2080 1.2445 39.2112 31.2700 54.9726 47.2716 22.4960 31.0713 8.9666 -40.5387 14.6201 30.4146 -5392.0801 -5532.0259 -2911.7362 -669.1143 115.0047 -420.7740 -303.7175 141.6363 -286.9993 -1898.4024 -1416.8999 -1419.7787 -196.9974 75.5858 -125.1658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.32729999999975 AuxInfo=1/0/N:26,27,25,23,24,14,15,17,19,18,20,10,12,11,13,9,21,22,8,6,7,16,28,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,27.1/rA:53SOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s1;s6;s7;s6;s7;s8;s8;s4s9;s10;s11;s12;s13;s17s19;s18s20;s14;s15;s23s24;s21;s22;s2s3s16;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1758812 0.1302904 0.1063366 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= 322 322 322 323 323 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124913 LenC2= 21072 LenP2D= 63380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 322 322 322 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1530.65640839395 -1530.73640732284 -0.079998928893 -1531.04950452061 -0.313097197763 -1529.54445097973 1.505053540878 -1531.01756288251 -1.473111902780 -1531.19457423512 -0.177011352608 -1531.19513319724 -0.000558962124 -1531.19575006874 -0.000616871497 -1531.19582060856 -0.000070539825 -1531.19582694480 -0.000006336239 -1531.19575777575 0.000069169047 -1531.19576978011 -0.000012004351 -1531.19576729092 0.000002489189 -1531.19577016832 -0.000002877403 -1531.19577021180 -0.000000043481 -1531.19577021264 -0.000000000842 -1531.19577021289 -0.000000000246 -1531.19577021290 -0.000000000006 -1531.19577021286 0.000000000040 -1531.19577021 19 1.525908479218e+03 -9.245998797389e+03 3.358203034273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20623076e-01 9.08072872e-01 4.64148394e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007894079 0.004648271 -0.030183285 -0.001651409 0.000178782 -0.032129734 0.009811676 -0.047296023 0.050437770 0.003066767 0.002322818 -0.002247006 0.003282116 0.006470269 0.006176135 0.004044220 -0.001707641 0.006866577 0.005994431 -0.001232783 0.001539316 0.004789362 0.002100927 0.001727276 -0.014470250 0.014209599 0.010706512 -0.002669821 -0.000953162 0.008614417 -0.006954676 0.001362269 0.000934851 -0.000188548 0.005809623 -0.005936313 0.004906632 -0.006663539 0.003209734 0.002513518 0.009318554 0.000734314 0.002321826 -0.010081063 -0.008080559 -0.024451859 -0.006114311 -0.006474535 0.002298651 -0.001979252 0.000747597 -0.003449111 0.000110795 -0.000331827 -0.000625719 0.001910164 -0.002336825 0.002313453 0.002593661 0.000660365 0.006819190 -0.003103173 -0.001118145 0.003369643 0.006354996 -0.001044726 -0.000761491 0.005101574 0.008484582 -0.002556321 -0.009791980 -0.000463733 -0.004246991 -0.003139398 0.010079498 0.008999037 -0.006410206 -0.004594519 0.002607132 0.011911756 -0.000255561 -0.016563901 0.032421402 -0.039113907 -0.003052937 -0.000787437 -0.001125757 0.002355230 -0.005002244 -0.003287662 -0.001663879 0.000424958 0.001106617 -0.001837970 -0.002504218 -0.001412342 -0.002095364 0.001209586 0.000360061 0.000704845 -0.002032632 -0.000407911 0.000473723 0.001362559 -0.001354393 -0.000467867 0.003005684 0.002293109 0.008688207 -0.006865228 0.012900304 0.003590479 -0.003493868 0.002630088 -0.003608608 0.004493043 -0.001072428 0.002629330 0.000858689 -0.004895750 0.004992999 0.002614023 0.000603390 -0.000317895 0.002979442 0.003996245 -0.001167598 -0.003771661 -0.000173900 -0.002158845 -0.001698796 0.004748835 0.001064989 0.002494740 -0.003566896 0.001904693 -0.001562169 0.003715875 -0.000234003 -0.004441520 -0.002451873 -0.000434907 0.003019189 0.004308516 0.004239896 -0.000120104 -0.000221933 -0.003499276 0.001747409 -0.001965711 -0.011302661 0.008206587 -0.001226632 0.005152434 -0.008797824 0.005535044 -0.000396649 0.000308863 0.004356833 0.050437770 0.009250334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1531.23003534540 -1531.23027882135 -0.000243475949 -1531.23027405333 0.000004768021 -1531.23028226950 -0.000008216171 -1531.23027662811 0.000005641392 -1531.23028364313 -0.000007015014 -1531.23028393620 -0.000000293074 -1531.23028393980 -0.000000003596 -1531.23028394026 -0.000000000467 -1531.23028394045 -0.000000000182 -1531.23028394035 0.000000000091 -1531.23028394 11 1.524277291518e+03 -9.048906879689e+03 3.260741836118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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 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22.625699 22.639713 22.647940 22.659851 22.670086 22.694961 22.695671 22.726048 22.728598 22.767520 22.787508 22.796840 22.808312 31.463314 41.454288 41.550603 191.771871 121.096073 29.115873 29.117018 22.049332 15.957166 15.958502 15.958863 15.956283 15.954535 15.953966 15.954757 15.956585 15.956393 15.955449 15.955990 15.955431 15.954060 15.953982 15.954526 15.954367 15.954030 15.953728 15.954160 15.954424 15.954180 15.954397 15.956072 15.956085 18.393483 17.453123 17.460712 17.473104 2.513625 2.848446 1.775882 1.445059 1.485750 1.487739 1.540000 1.666634 1.526394 1.572057 1.597293 1.600140 1.608213 1.702618 1.683847 1.512440 1.680234 1.760349 1.426891 1.544013 1.494887 1.523399 1.745281 1.483299 1.382089 1.233291 1.001770 1.099700 1.326768 1.297468 1.523022 1.944692 1.310839 1.394420 1.483909 1.338587 1.363587 1.411697 1.428634 1.087185 0.978864 1.122234 1.221768 1.185583 1.204959 1.384133 1.592761 1.288953 1.500635 1.186455 1.377356 1.875540 1.286152 1.245411 1.147885 1.175074 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2.255533 1.808540 1.725424 1.850201 1.773338 2.149816 1.991982 2.048758 2.013361 2.224870 1.976210 2.188815 2.234224 2.322290 1.972834 2.302260 2.068798 2.350859 2.107102 2.185162 2.198908 1.977255 2.154358 2.077260 2.144937 2.275442 2.502907 2.962116 2.884078 3.071805 2.721951 2.224197 2.121021 2.857375 2.266767 2.195751 2.505311 2.352204 2.134081 2.540003 2.385798 2.447789 2.303006 2.423231 2.362828 2.441360 2.333909 2.392488 2.513345 2.580289 2.734751 2.411057 2.597834 2.683668 2.665855 2.830569 3.038070 2.970097 2.794693 2.865814 2.923589 2.940858 2.974168 2.845858 2.933665 2.873511 2.957659 2.866078 2.990008 3.005975 2.982997 2.992600 3.005678 2.926891 2.924819 2.904950 2.743237 2.756539 2.791543 2.687239 2.881684 2.886335 2.898664 2.794127 2.847229 2.760890 2.652547 2.817731 2.776645 2.652752 2.719893 2.767286 2.904471 2.633796 2.786129 2.824990 2.846120 3.434438 2.846752 3.059754 3.303148 2.878076 3.025479 2.955736 3.017720 4.716059 5.226171 13.887541 13.834773 13.862251 29.763091 57.408382 57.406580 57.407092 57.405658 57.411230 57.405382 57.409474 57.408159 57.410095 57.407920 57.408196 57.400412 57.384164 57.389208 57.399266 57.385078 57.398006 57.399071 57.398319 57.400066 57.395072 57.379825 57.382521 57.386716 80.072949 105.854471 105.840692 495.307703 1.524277291518D+03 PT61932.100S 2018-03-19T22:52:56.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74107 1.22728 0.97870 1.00634 1.07405 0.86221 1.78847 1.81051 1.79716 0.21263 0.20891 0.21159 0.57165 0.85569 0.67869 0.29958 0.85533 0.55843 1.13232 0.85938 0.95161 0.87646 1.17447 1.19209 1.09842 0.40018 0.41575 0.30055 1.13243 0.85923 0.97074 0.83331 1.11355 1.09691 1.20830 0.36467 0.27227 0.35694 1.15938 0.83101 0.84323 0.79053 0.98015 1.05393 1.02914 0.25012 0.31812 0.29385 1.17431 0.81354 0.69398 0.91701 0.84993 0.90307 0.85482 0.13696 0.19371 0.13698 1.17434 0.81378 0.74882 0.38404 0.84588 0.85221 0.90671 -0.02397 -0.01847 -0.12690 1.17434 0.81374 0.75059 0.38003 0.92240 0.89218 0.79047 -0.24492 -0.20308 0.21604 1.17434 0.81373 0.74869 0.39452 0.80283 0.91668 0.88634 0.21741 -0.18782 -0.16856 1.17429 0.81406 0.72044 0.76136 0.82173 0.91824 0.93513 0.10610 0.25099 0.20815 1.17434 0.81392 0.75127 0.56048 0.86599 0.83684 0.93115 0.09922 0.14127 0.22919 1.17434 0.81389 0.75269 0.52304 0.93492 0.92932 0.76939 0.19514 0.00238 0.22924 1.17434 0.81393 0.75172 0.52529 0.86697 0.86026 0.90622 0.09451 0.19880 0.11039 1.17435 0.81391 0.75232 0.54111 0.92742 0.94077 0.76393 0.16438 0.08135 0.22842 1.17436 0.81391 0.75294 0.55921 0.78459 0.93787 0.90804 0.20825 0.22308 0.03137 1.17434 0.81383 0.75332 0.53940 0.77346 0.91744 0.94188 0.18214 0.13209 0.11891 1.17436 0.81406 0.73086 0.58163 0.82895 0.85330 0.90998 0.07916 0.06420 0.13462 1.17435 0.81399 0.74964 0.55151 0.87174 0.85233 0.90891 0.19303 0.23718 0.07719 1.17435 0.81398 0.74901 0.55585 0.92210 0.93306 0.77821 0.10304 0.16296 0.24936 1.17435 0.81399 0.74916 0.55998 0.86733 0.84735 0.91875 0.15617 0.14371 0.20325 1.17435 0.81399 0.74995 0.55264 0.92948 0.92766 0.77573 0.17446 0.08547 0.24719 1.17439 0.81400 0.75906 0.37259 0.85069 0.83632 0.90563 -0.01319 0.01560 -0.17415 1.17438 0.81401 0.75887 0.37213 0.91917 0.91105 0.76329 -0.23147 -0.13787 0.18369 1.17437 0.81408 0.75315 0.52859 0.78524 0.91636 0.92381 0.20816 0.02681 0.13478 1.17437 0.81408 0.75307 0.53621 0.78555 0.93118 0.91089 0.23176 0.16879 -0.01864 1.17439 0.81411 0.75421 0.53692 0.78618 0.91065 0.92486 0.22164 0.01408 0.11835 1.17416 0.81429 0.72468 0.72139 0.90002 0.92054 0.92949 0.18437 0.21728 0.23849 1.17416 0.81429 0.72460 0.72212 0.93536 0.88714 0.92795 0.25181 0.15422 0.23449 1.17462 0.81378 0.80902 0.24855 0.79518 0.85896 0.79448 0.14753 0.14555 0.07005 0.51318 0.22348 0.50183 0.21168 0.51676 0.21944 0.52188 0.24642 0.51581 0.21857 0.51727 0.21813 0.51622 0.21800 0.50831 0.17502 0.50273 0.23175 0.52025 0.24244 0.52055 0.24492 0.52033 0.24318 0.52020 0.24204 0.51969 0.25091 0.51854 0.23518 0.51968 0.24840 0.51302 0.26126 0.51282 0.26082 0.50967 0.25430 0.51001 0.25498 0.51276 0.26011 0.51274 0.26081 0.50996 0.22229 0.50306 0.21254 0.47139 0.15466 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 S O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.261716 -0.401238 -0.208358 -0.549458 -0.674314 0.443552 0.508203 0.401835 -0.710490 -0.403676 -0.324344 -0.302435 -0.387957 -0.393624 -0.346812 -0.171133 -0.429876 -0.441929 -0.434038 -0.430929 0.459071 0.472759 -0.265343 -0.287241 -0.255403 -0.824705 -0.826148 0.142306 0.263341 0.286493 0.263801 0.231705 0.265623 0.264593 0.265774 0.316669 0.265515 0.237312 0.234532 0.236488 0.237760 0.229406 0.246279 0.231926 0.225720 0.226356 0.236031 0.235010 0.227130 0.226445 0.267756 0.284402 0.373943 0.00000 -9.95883 -9.95588 -9.92082 -9.91717 -9.91411 -9.91398 -9.91395 -9.91150 -9.90457 -9.90425 -9.90237 -9.90140 -9.90087 -9.90082 -9.90049 -9.89995 -9.89929 -9.89837 -9.89807 -9.89787 -9.89755 -9.89222 -9.88981 -7.67043 -5.69395 -5.68925 -5.67942 -1.01641 -0.93614 -0.82037 -0.79580 -0.77326 -0.77144 -0.73861 -0.70466 -0.69543 -0.68216 -0.67190 -0.67036 -0.66790 -0.65056 -0.63357 -0.61546 -0.59223 -0.56829 -0.54820 -0.54324 -0.53972 -0.52958 -0.52298 -0.51928 -0.49718 -0.48580 -0.46282 -0.45149 -0.43462 -0.42871 -0.41880 -0.41534 -0.41153 -0.40344 -0.40092 -0.39887 -0.39517 -0.38904 -0.38682 -0.37447 -0.37027 -0.36995 -0.36843 -0.36766 -0.36570 -0.35854 -0.35601 -0.35061 -0.34581 -0.33698 -0.33064 -0.32525 -0.31688 -0.31495 -0.30928 -0.30333 -0.30174 -0.29810 -0.29279 -0.28848 -0.28605 -0.27405 -0.26485 -0.23449 -0.22696 -0.22373 -0.22059 -0.21829 -0.21577 -0.20201 -0.18922 -0.18485 -0.05566 -0.04850 -0.04286 -0.04013 -0.03346 -0.02857 -0.02494 0.01125 0.02297 0.04267 0.07312 0.08513 0.08894 0.09227 0.09525 0.09958 0.10244 0.10282 0.11065 0.11682 0.12128 0.13070 0.13225 0.13717 0.13819 0.13992 0.14505 0.15011 0.15306 0.15486 0.15544 0.16026 0.16142 0.16460 0.16918 0.17237 0.17318 0.18099 0.18187 0.18290 0.18587 0.19522 0.19946 0.20257 0.20571 0.21127 0.21630 0.22672 0.22866 0.23121 0.23617 0.24911 0.25029 0.25161 0.25633 0.26611 0.26909 0.27114 0.27202 0.28048 0.28979 0.29702 0.30741 0.31037 0.31873 0.32385 0.32832 0.33017 0.33150 0.33699 0.34240 0.34577 0.34667 0.34898 0.35447 0.35912 0.36230 0.36865 0.37172 0.37373 0.37836 0.38175 0.38367 0.38882 0.39307 0.39468 0.40387 0.40479 0.41255 0.41558 0.41687 0.42161 0.42390 0.42815 0.43156 0.43734 0.43848 0.44868 0.45596 0.45834 0.46302 0.46434 0.46798 0.47367 0.48443 0.48722 0.49811 0.49843 0.51088 0.51875 0.52316 0.52970 0.53550 0.54021 0.54477 0.56076 0.57500 0.58419 0.59507 0.60229 0.60641 0.61240 0.61831 0.63273 0.63553 0.64206 0.64500 0.64995 0.65303 0.66529 0.67185 0.68563 0.68827 0.69033 0.71598 0.72477 0.73153 0.74317 0.75125 0.77300 0.78255 0.78582 0.79169 0.80397 0.80843 0.81793 0.83172 0.84892 0.86676 0.87283 0.88667 0.89840 0.90168 0.92305 0.92541 0.94189 0.94482 0.95009 0.95416 0.96494 0.97193 0.97362 0.98522 0.98776 0.99430 1.01125 1.02216 1.03202 1.04415 1.05258 1.05440 1.06155 1.06346 1.07215 1.07594 1.08955 1.11315 1.11831 1.13169 1.14320 1.17715 1.19813 1.20343 1.22698 1.22974 1.24164 1.26126 1.26886 1.27594 1.28496 1.30431 1.32781 1.35448 1.39633 1.42753 1.43616 1.46619 1.50162 1.51687 1.55022 1.62530 1.74170 5.22239 5.24921 5.37318 7.52295 22.30120 22.38372 22.40209 22.40851 22.55672 22.56270 22.56351 22.57609 22.58036 22.58780 22.58894 22.62570 22.63971 22.64794 22.65985 22.67009 22.69496 22.69567 22.72605 22.72860 22.76752 22.78751 22.79684 22.80831 31.46331 41.45429 41.55060 191.77187 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.06993 -18.81072 -18.76536 -13.98637 -10.03565 -9.95883 -9.95588 -9.92082 -9.91717 -9.91411 -9.91398 -9.91395 -9.91150 -9.90457 -9.90425 -9.90237 -9.90140 -9.90087 -9.90082 -9.90049 -9.89995 -9.89929 -9.89837 -9.89807 -9.89787 -9.89755 -9.89222 -9.88981 -7.67043 -5.69395 -5.68925 -5.67942 -1.01641 -0.93614 -0.82037 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74109 1.22727 0.97894 1.00689 1.07443 0.88640 1.78766 1.80948 1.79658 0.21290 0.20955 0.21219 0.55752 0.83634 0.66272 0.32948 0.89163 0.61583 1.13239 0.85933 0.95780 0.88533 1.24903 1.05850 1.13341 0.49560 0.27005 0.36001 1.13254 0.85915 0.97666 0.85300 1.03114 1.22325 1.12087 0.38251 0.36821 0.29550 1.15925 0.83125 0.82796 0.75918 1.00601 1.05590 1.02873 0.30981 0.32344 0.27818 1.17449 0.81360 0.69752 0.91622 0.82025 0.87933 0.82407 0.13277 0.15068 0.17336 1.17440 0.81386 0.74880 0.42044 0.84840 0.82656 0.90262 -0.09119 0.04046 -0.15523 1.17439 0.81381 0.74878 0.42175 0.87055 0.87976 0.82969 -0.12958 -0.19588 0.07594 1.17440 0.81383 0.74820 0.43125 0.79379 0.91457 0.87126 0.23149 -0.19148 -0.15014 1.17440 0.81407 0.72120 0.77625 0.78700 0.92245 0.91553 0.09196 0.25391 0.19398 1.17437 0.81396 0.75084 0.57033 0.88164 0.81004 0.92587 0.07491 0.17450 0.22761 1.17439 0.81395 0.75219 0.55546 0.87414 0.91626 0.82378 0.22354 0.04824 0.22557 1.17438 0.81397 0.75222 0.55063 0.88677 0.82551 0.90307 0.09338 0.21261 0.12830 1.17437 0.81393 0.75124 0.55109 0.87010 0.93189 0.81471 0.16811 0.06683 0.23191 1.17438 0.81396 0.75151 0.57453 0.77374 0.94620 0.89475 0.19806 0.21629 0.03880 1.17438 0.81394 0.75313 0.54207 0.77197 0.91690 0.92548 0.19998 0.12509 0.11147 1.17435 0.81412 0.73148 0.59342 0.80562 0.85307 0.93780 0.02117 0.08003 0.17178 1.17439 0.81402 0.75005 0.55909 0.88679 0.82206 0.90279 0.18790 0.24930 0.09466 1.17439 0.81402 0.75027 0.55768 0.86701 0.92297 0.82099 0.15534 0.16799 0.20991 1.17438 0.81401 0.74929 0.56841 0.88158 0.81926 0.91346 0.10016 0.16694 0.18698 1.17438 0.81402 0.74846 0.57141 0.87488 0.91862 0.82176 0.19198 0.05053 0.21396 1.17443 0.81403 0.75795 0.39981 0.86358 0.80655 0.89827 -0.05543 0.06487 -0.16384 1.17443 0.81404 0.75751 0.40031 0.86107 0.89930 0.80901 -0.07861 -0.13594 0.05494 1.17441 0.81411 0.75305 0.53706 0.77626 0.91966 0.91030 0.22863 0.00728 0.13654 1.17441 0.81411 0.75444 0.53870 0.77225 0.93780 0.89675 0.20966 0.15121 -0.00708 1.17442 0.81414 0.75458 0.54666 0.77564 0.91292 0.91354 0.23367 0.00173 0.12023 1.17420 0.81432 0.72340 0.73028 0.88483 0.91804 0.92766 0.17278 0.22263 0.24242 1.17419 0.81432 0.72333 0.73083 0.92999 0.87351 0.92736 0.24564 0.15413 0.23734 1.17471 0.81387 0.81470 0.23308 0.70386 0.91236 0.79307 0.17184 0.10638 0.05050 0.51167 0.23539 0.50501 0.20625 0.51523 0.22484 0.51458 0.23599 0.51458 0.23446 0.51612 0.22791 0.51474 0.22479 0.51374 0.21256 0.51287 0.22769 0.51680 0.25397 0.51683 0.25600 0.51615 0.25697 0.51613 0.25426 0.51625 0.25944 0.51561 0.25234 0.51587 0.25626 0.50857 0.26421 0.51122 0.26517 0.50724 0.25958 0.50800 0.26333 0.50766 0.26077 0.51139 0.26458 0.50020 0.21626 0.49494 0.21082 0.47291 0.15126 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 S O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.163084 -0.401454 -0.242841 -0.579709 -0.582262 0.470895 0.510768 0.362832 -0.650742 -0.404092 -0.407504 -0.340849 -0.374189 -0.382239 -0.334399 -0.182849 -0.441056 -0.440576 -0.374484 -0.380000 0.439773 0.443940 -0.257315 -0.242257 -0.247528 -0.810562 -0.810634 0.225630 0.252946 0.288742 0.259930 0.249433 0.250959 0.255972 0.260463 0.273706 0.259443 0.229234 0.227168 0.226888 0.229607 0.224310 0.232046 0.227869 0.227227 0.223611 0.233183 0.228675 0.231573 0.224027 0.283544 0.294233 0.375827 0.00000 3.70016034e-01 7.94443427e-01 2.91691575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9405 2.0193 0.7414 2.3477 -164.3370 -156.4265 -166.2226 -10.6869 -3.7337 1.9434 -2.0083 5.9022 -3.8939 -10.6869 -3.7337 1.9434 79.5494 7.8968 66.9785 22.7292 30.1286 11.3996 11.8197 -16.8553 -3.5917 13.0213 -6926.9892 -5175.3511 -2877.6185 -922.4858 54.2081 -362.5154 -81.0152 66.1878 -211.7722 -2069.1760 -1607.8630 -1364.9031 -50.9929 199.0186 -151.4678 0 -1531.2302839 5.801E-9 6.167E-6 -1.493121,4.388129,-2.895008,-7.9454804,-2.7759131,1.444873 C01 [X(C24H25N1O2S1)] 0.370016 0.7944434 0.2916916 @ 0.000001474 0.000001401 0.000003505 -0.000000691 0.000001622 -0.000002802 -0.000000958 0.000002974 -0.000003135 0.000003102 0.000004623 -0.000001609 -0.000007707 -0.000002102 -0.000004945 -0.000000255 0.000000431 -0.000003577 -0.000011202 0.000004305 -0.000009194 -0.000000166 -0.000001146 -0.000000657 0.000004937 0.000005379 0.000000842 -0.000000652 0.000000057 0.000002179 0.000003395 -0.000025674 0.000004340 -0.000000131 -0.000002128 0.000002196 0.000010528 0.000020487 0.000007942 0.000000728 -0.000000255 -0.000000963 -0.000000393 -0.000000459 -0.000001508 -0.000008636 0.000001464 0.000000811 -0.000000801 -0.000001052 0.000002520 0.000015907 0.000013151 0.000004675 0.000002027 -0.000001728 0.000002944 0.000007049 -0.000018464 0.000004189 0.000001111 0.000002796 -0.000002611 -0.000034433 0.000005070 -0.000027383 -0.000000782 -0.000000472 -0.000000162 -0.000000958 0.000000248 -0.000001783 -0.000001998 -0.000000106 -0.000000411 -0.000001761 -0.000003978 0.000001211 -0.000013355 0.000012466 0.000010027 0.000002703 -0.000000871 0.000002308 0.000001018 0.000000476 -0.000000339 -0.000001062 0.000000596 -0.000001892 -0.000002457 -0.000001391 -0.000000052 -0.000001238 0.000000137 0.000000660 0.000001136 0.000000144 -0.000000044 -0.000000204 -0.000000207 0.000001636 0.000001005 0.000000124 -0.000000656 -0.000000691 -0.000000729 -0.000001205 0.000000976 0.000002177 -0.000000100 -0.000001136 -0.000001386 -0.000000983 0.000005358 -0.000001816 0.000005405 -0.000000250 -0.000000109 -0.000000097 0.000004254 -0.000000408 0.000006701 -0.000000851 -0.000000641 -0.000000211 -0.000001760 -0.000000304 -0.000000820 -0.000001502 -0.000000439 -0.000000708 -0.000000063 -0.000001201 0.000000278 -0.000001784 -0.000000922 0.000000468 0.000000366 -0.000001073 -0.000000861 0.000018319 0.000001384 0.000003079 0.000009315 -0.000003671 0.000000215 0.000005101 -0.000012425 0.000006128 0.000000240 -0.000000933 -0.000001217 -0.000001238 0.000002604 -0.000003211 -0.000000939 0.000001973 -0.000001123 366.32729999999975 AuxInfo=1/0/N:26,27,25,23,24,14,15,17,19,18,20,10,12,11,13,9,21,22,8,6,7,16,28,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,27.1/rA:53SOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s1;s6;s7;s6;s7;s8;s8;s4s9;s10;s11;s12;s13;s17s19;s18s20;s14;s15;s23s24;s21;s22;s2s3s16;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000275979 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H25NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.32729999999975 0 1 AuxInfo=1/0/N:26,27,25,23,24,14,15,17,19,18,20,10,12,11,13,9,21,22,8,6,7,16,28,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,27.1/rA:53SOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s1;s6;s7;s6;s7;s8;s8;s4s9;s10;s11;s12;s13;s17s19;s18s20;s14;s15;s23s24;s21;s22;s2s3s16;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31988.inp" -scrdir="/scratch/" chk=000275979-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 000275979 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000289 0.000067 0.095912 0.023762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.284666e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2732.6574405017 338 784 338 104 104 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 53 53 53 1.00e+00 60 F C24H25NO2S 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 0 366.32729999999975 AuxInfo=1/0/N:26,27,25,23,24,14,15,17,19,18,20,10,12,11,13,9,21,22,8,6,7,16,28,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,23.3,27.1/rA:53SOO1NCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s1;s6;s7;s6;s7;s8;s8;s4s9;s10;s11;s12;s13;s17s19;s18s20;s14;s15;s23s24;s21;s22;s2s3s16;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1758812 0.1302904 0.1063366 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124913 LenC2= 21072 LenP2D= 63380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.76D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 322 322 322 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1530.71387797100 -1530.73740402943 -0.023526058432 -1531.05339152716 -0.315987497730 -1529.71165970398 1.341731823176 -1531.08903847719 -1.377378773207 -1531.22646436027 -0.137425883077 -1531.22947560140 -0.003011241133 -1531.22995229164 -0.000476690235 -1531.23016475369 -0.000212462055 -1531.23018581658 -0.000021062886 -1531.23018912881 -0.000003312238 -1531.23020248879 -0.000013359980 -1531.23019657494 0.000005913855 -1531.23020335147 -0.000006776530 -1531.23020366923 -0.000000317757 -1531.23020367315 -0.000000003922 -1531.23020367364 -0.000000000490 -1531.23020367366 -0.000000000025 -1531.23020367363 0.000000000029 -1531.23020367 19 1.524277832730e+03 -9.048907669110e+03 3.260742192205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 402653184 MDV= 402418403 LenX= 402418403 LenY= 402303718 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 5.20D+02 7.53D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.67D+02 3.26D+00. 159 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 5.48D-01 5.56D-02. 159 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 2.94D-04 1.01D-03. 109 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 5.28D-08 1.75D-05. 11 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 7.18D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 5.33D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 759 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.111 -5.685 312.399 16.655 5.428 267.070 494.687 -6.565 549.239 22.938 19.245 560.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15217.700S 2018-03-19T23:56:39.000+01:00 -88.06993 -18.81072 -18.76536 -13.98638 -10.03565 -9.95882 -9.95588 -9.92082 -9.91715 -9.91410 -9.91397 -9.91394 -9.91149 -9.90456 -9.90424 -9.90235 -9.90138 -9.90086 -9.90082 -9.90049 -9.89994 -9.89928 -9.89836 -9.89806 -9.89787 -9.89755 -9.89221 -9.88981 -7.67043 -5.69395 -5.68925 -5.67942 -1.01641 -0.93614 -0.82037 -0.79580 -0.77326 -0.77143 -0.73861 -0.70466 -0.69543 -0.68216 -0.67189 -0.67036 -0.66790 -0.65056 -0.63357 -0.61546 -0.59223 -0.56829 -0.54820 -0.54324 -0.53971 -0.52958 -0.52298 -0.51928 -0.49718 -0.48581 -0.46281 -0.45149 -0.43462 -0.42871 -0.41880 -0.41534 -0.41153 -0.40344 -0.40092 -0.39887 -0.39517 -0.38903 -0.38682 -0.37446 -0.37027 -0.36994 -0.36843 -0.36765 -0.36570 -0.35854 -0.35601 -0.35061 -0.34581 -0.33698 -0.33063 -0.32525 -0.31687 -0.31494 -0.30927 -0.30332 -0.30173 -0.29809 -0.29279 -0.28848 -0.28605 -0.27405 -0.26485 -0.23449 -0.22696 -0.22373 -0.22060 -0.21829 -0.21577 -0.20201 -0.18923 -0.18486 -0.05565 -0.04850 -0.04285 -0.04013 -0.03346 -0.02857 -0.02494 0.01125 0.02297 0.04267 0.07313 0.08514 0.08895 0.09227 0.09526 0.09959 0.10246 0.10283 0.11066 0.11682 0.12128 0.13072 0.13227 0.13719 0.13819 0.13993 0.14505 0.15013 0.15307 0.15486 0.15545 0.16027 0.16142 0.16461 0.16920 0.17236 0.17318 0.18101 0.18188 0.18291 0.18588 0.19522 0.19946 0.20257 0.20572 0.21126 0.21630 0.22672 0.22867 0.23121 0.23618 0.24914 0.25032 0.25162 0.25633 0.26610 0.26910 0.27115 0.27203 0.28052 0.28981 0.29704 0.30745 0.31038 0.31874 0.32386 0.32836 0.33018 0.33150 0.33704 0.34240 0.34579 0.34668 0.34902 0.35449 0.35914 0.36230 0.36867 0.37174 0.37374 0.37836 0.38178 0.38370 0.38885 0.39308 0.39470 0.40385 0.40479 0.41256 0.41564 0.41687 0.42164 0.42390 0.42816 0.43161 0.43734 0.43848 0.44870 0.45595 0.45836 0.46303 0.46436 0.46799 0.47369 0.48444 0.48723 0.49809 0.49843 0.51089 0.51875 0.52317 0.52971 0.53552 0.54023 0.54480 0.56078 0.57505 0.58421 0.59508 0.60229 0.60643 0.61241 0.61831 0.63274 0.63553 0.64206 0.64499 0.64997 0.65305 0.66529 0.67186 0.68561 0.68826 0.69029 0.71599 0.72481 0.73152 0.74319 0.75124 0.77304 0.78257 0.78583 0.79171 0.80399 0.80844 0.81792 0.83174 0.84892 0.86675 0.87283 0.88669 0.89841 0.90169 0.92305 0.92542 0.94191 0.94484 0.95009 0.95415 0.96495 0.97193 0.97362 0.98520 0.98775 0.99430 1.01125 1.02216 1.03203 1.04416 1.05254 1.05440 1.06156 1.06346 1.07215 1.07594 1.08955 1.11313 1.11831 1.13170 1.14319 1.17714 1.19812 1.20343 1.22699 1.22974 1.24164 1.26126 1.26885 1.27594 1.28496 1.30432 1.32785 1.35448 1.39637 1.42756 1.43615 1.46618 1.50163 1.51687 1.55024 1.62529 1.74170 5.22239 5.24922 5.37320 7.52295 22.30121 22.38372 22.40210 22.40852 22.55673 22.56270 22.56352 22.57610 22.58036 22.58781 22.58894 22.62570 22.63972 22.64794 22.65986 22.67009 22.69497 22.69568 22.72605 22.72860 22.76753 22.78752 22.79684 22.80832 31.46330 41.45429 41.55060 191.77187 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 S O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.162925 -0.401457 -0.242823 -0.579686 -0.582545 0.470991 0.511053 0.363234 -0.650431 -0.404234 -0.407336 -0.340764 -0.374208 -0.382235 -0.334393 -0.183107 -0.441164 -0.440633 -0.374412 -0.380030 0.439823 0.443951 -0.257447 -0.242180 -0.247471 -0.810507 -0.810563 0.225689 0.252856 0.288703 0.259906 0.249286 0.250894 0.255916 0.260336 0.273635 0.259526 0.229256 0.227227 0.226867 0.229585 0.224326 0.231998 0.227835 0.227209 0.223598 0.233176 0.228654 0.231539 0.224014 0.283546 0.294239 0.375839 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 S O O N C C C C C C C C C C C C C C C C C C C C C C C C 0.162925 -0.025619 -0.242823 -0.001901 -0.582545 0.470991 0.511053 0.363234 -0.108873 -0.144329 -0.158050 -0.089870 -0.118292 -0.121899 -0.060758 0.076419 -0.211908 -0.213406 -0.147544 -0.150445 0.439823 0.443951 -0.033121 -0.010182 -0.019637 -0.126524 -0.126357 0.225689 0.00000 -7.04518231e-01 -5.72035467e-01 1.72558879e-01 3.02110821e+02 -5.68489922e+00 3.12398545e+02 1.66545867e+01 5.42770134e+00 2.67069989e+02 -10.5316 -6.9318 -3.8047 -0.0009 -0.0005 0.0010 2.6083 16.8360 19.6224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.8683 16.5807 19.6093 20.9931 31.8815 40.4507 42.5799 46.9986 49.8754 52.9367 69.9107 85.4483 90.4106 128.7797 155.9011 161.9096 180.0744 195.1534 219.9939 237.5529 248.9567 251.4804 260.0811 285.3809 296.1731 311.4536 318.0109 346.5676 355.0519 371.5331 388.0123 400.9885 407.6604 411.2718 457.9159 486.3455 498.6594 520.7788 533.1656 558.1380 578.8369 592.5228 615.1284 620.7704 629.8521 637.6208 647.6320 689.7548 702.7299 717.1957 724.4489 729.6009 741.2284 756.7568 779.3982 787.4215 804.8283 821.8535 837.0249 850.6758 852.1430 861.0073 889.3833 899.5423 920.5803 937.1812 958.9471 963.6281 977.2941 979.4063 986.5326 986.8648 988.0740 990.3744 999.9295 1012.2341 1014.2862 1016.5871 1029.9090 1047.1410 1047.2880 1061.9928 1086.5799 1087.3035 1114.3933 1127.1086 1129.6431 1143.1260 1173.0105 1178.0706 1188.0555 1194.3072 1198.1783 1201.1455 1212.8808 1224.2516 1225.5068 1249.1436 1264.5411 1305.0426 1309.5839 1320.6706 1327.9614 1359.9086 1362.3151 1377.1369 1397.7954 1398.7439 1398.9846 1401.8164 1405.6244 1432.3533 1439.6884 1470.0614 1470.1570 1473.9224 1474.3049 1478.7762 1498.6771 1501.0994 1576.9172 1577.8535 1585.6135 1607.1877 1612.2948 1620.5033 1622.2115 1670.3314 2974.7134 2975.8767 3015.5653 3053.3111 3053.4532 3063.5979 3082.4935 3083.4494 3099.8484 3114.7411 3115.8372 3120.6005 3120.8745 3124.4515 3135.5053 3141.7669 3142.5141 3147.7721 3156.0674 3157.2474 3158.9594 3168.0830 3477.8991 3501.1887 3618.3796 4.1947 1.3526 1.0534 2.8982 4.4414 3.8273 4.2956 4.7829 6.1414 4.3719 4.1112 5.5672 4.3334 4.4868 4.3194 4.0307 4.4383 5.4388 1.7830 4.1713 5.0733 3.9965 4.2610 4.2658 1.7139 4.5502 4.8622 3.4116 3.6473 3.2841 5.5742 2.8543 2.8916 2.9166 3.4079 3.9396 3.0460 3.2032 1.5493 4.3798 3.8734 2.9131 6.1574 1.3651 6.2814 6.9229 6.2024 4.6553 2.4428 2.7354 4.3472 2.8449 2.3414 2.9760 3.7207 3.3409 2.4650 1.7799 2.0320 1.2518 1.2505 1.2586 4.9733 3.6524 1.5556 1.4880 1.4084 1.3576 1.3753 1.3751 1.4397 1.4386 1.4243 4.5806 1.3241 3.5811 3.1301 3.7036 2.2314 1.5550 1.5548 2.5030 1.6247 1.5577 1.5580 1.3260 1.3479 3.5664 1.0562 1.4130 2.4236 1.1533 1.2232 1.3022 3.7864 2.6303 2.7888 1.3094 1.5130 1.2994 1.3115 1.3436 1.2200 4.8083 4.7237 7.4774 1.2373 1.2489 1.7866 3.2955 3.2797 2.0335 1.1639 1.0548 1.0460 1.0938 1.1068 2.1496 2.5243 2.5398 5.9043 5.9353 6.0997 5.8555 1.2595 6.3314 6.3633 4.2304 1.0375 1.0372 1.0565 1.0969 1.0975 1.0877 1.0990 1.0987 1.1062 1.0877 1.0876 1.0889 1.0890 1.0850 1.0881 1.0957 1.0953 1.0932 1.0944 1.0933 1.0948 1.1002 1.0444 1.0637 1.0996 0.0001 0.0002 0.0002 0.0008 0.0027 0.0037 0.0046 0.0062 0.0090 0.0072 0.0118 0.0239 0.0209 0.0438 0.0619 0.0623 0.0848 0.1220 0.0508 0.1387 0.1853 0.1489 0.1698 0.2047 0.0886 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