Gaussian 09 GINC-KIMIK2152 CBGUSER 000154649 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 424.28059999999965 0 1 AuxInfo=1/0/N:18,33,31,32,25,29,30,23,26,20,15,22,16,21,14,27,11,28,17,24,19,12,13,10,8,6,9,7,4,5,2,3,1/E:(3,4)(6,7)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1NNN2NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s5;s6;s6;s10;s11s12;s6;s10;s12;s14;s11;s7s16;s15s19;s8s13;s17;s17;s9s22;s23;s24s25;s1;s27;s28;s28;s29;s30;s31s32;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s23;s25;s26;s27;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9078.inp" -scrdir="/scratch/" chk=000154649.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154649 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 16 16 16 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0 0 0 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 R56 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 22 22 23 23 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 8 27 7 7 9 9 10 11 14 19 21 24 12 15 13 18 13 16 21 17 34 35 20 36 19 37 22 23 38 39 40 20 41 42 24 43 25 44 26 26 45 46 28 47 48 29 30 31 49 32 50 33 51 33 52 53 1.4018 1.4196 1.2544 1.2545 1.2548 1.2549 1.3767 1.369 1.4486 1.4208 1.3022 1.4197 1.3966 1.3994 1.3758 1.4793 1.4229 1.4091 1.4364 1.5048 1.0968 1.0933 1.3979 1.0832 1.3996 1.0852 1.3883 1.3883 1.0915 1.0955 1.0939 1.3934 1.0879 1.1041 1.395 1.0845 1.3947 1.0842 1.395 1.3949 1.0862 1.087 1.5005 1.0975 1.0975 1.3904 1.3905 1.3949 1.0865 1.3949 1.0865 1.3947 1.0862 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 11 2 2 3 1 4 4 5 6 6 12 6 6 13 10 10 13 11 11 12 6 6 6 17 17 34 10 10 20 12 12 19 14 14 22 11 11 11 38 38 39 7 7 16 15 15 19 8 8 13 17 17 24 17 17 25 9 9 22 23 23 26 24 24 25 1 1 1 28 28 47 27 27 29 28 28 31 28 28 32 29 29 33 30 30 33 31 31 32 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 27 11 14 14 3 19 19 21 5 24 24 12 15 15 13 18 18 13 16 16 12 21 21 17 34 35 34 35 35 20 36 36 19 37 37 22 23 23 38 39 40 39 40 40 16 20 20 19 41 41 13 42 42 24 43 43 25 44 44 22 26 26 26 45 45 25 46 46 28 47 48 47 48 48 29 30 30 31 49 49 32 50 50 33 51 51 33 52 52 32 53 53 108.1033 110.1794 124.8199 125.0006 122.097 118.9483 118.9547 109.2569 122.0156 118.9921 118.9923 107.1096 130.2298 122.6606 107.9282 121.8701 130.2017 107.0661 118.7694 134.1644 107.7167 124.5772 127.7061 111.4078 108.4087 110.3106 110.5908 111.5739 104.2779 117.5494 122.5446 119.8871 119.1951 119.6327 121.1722 119.5381 119.5084 120.9534 114.1282 110.6376 110.4209 105.1353 109.2579 106.9033 119.5276 119.685 120.7874 121.0381 117.2601 121.7009 122.7641 119.522 117.713 119.5212 119.6908 120.775 119.53 121.6635 118.7785 120.0265 119.9833 119.9901 119.995 119.9871 120.0165 120.0102 122.0317 117.9581 109.0489 109.8684 109.8687 110.2872 110.2836 107.4708 119.6761 119.6848 120.6391 119.684 120.9328 119.3831 119.6736 120.9316 119.3947 119.9976 120.0045 119.9979 120.0006 120.0009 119.9985 120.0051 120.0049 119.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 8 8 8 11 11 14 14 10 10 14 14 10 10 10 11 11 11 2 2 3 3 1 1 4 4 5 5 6 6 15 15 6 6 12 12 6 6 18 18 6 6 6 13 13 13 10 10 16 16 10 10 13 13 11 11 12 12 6 6 34 34 35 35 10 10 36 36 12 12 37 37 14 14 23 23 14 14 22 22 7 7 16 16 17 17 43 43 17 17 44 44 9 9 22 22 23 23 45 45 1 1 47 47 48 48 27 27 30 30 27 27 29 29 28 28 49 49 28 28 50 50 29 29 51 51 30 30 52 52 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 8 27 27 27 10 10 10 10 11 11 11 11 14 14 14 14 14 14 19 19 19 19 21 21 24 24 24 24 12 12 12 12 15 15 15 15 13 13 13 13 18 18 18 18 18 18 13 13 13 13 16 16 16 16 21 21 21 21 17 17 17 17 17 17 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 21 28 47 48 12 15 12 15 13 18 13 18 17 34 35 17 34 35 16 20 16 20 13 42 22 26 22 26 13 16 13 16 20 36 20 36 12 21 12 21 38 39 40 38 39 40 11 21 11 21 19 37 19 37 8 42 8 42 22 23 22 23 22 23 19 41 19 41 7 20 7 20 24 43 24 43 25 44 25 44 15 41 15 41 9 26 9 26 26 45 26 45 25 46 25 46 24 46 24 46 29 30 29 30 29 30 31 49 31 49 32 50 32 50 33 51 33 51 33 52 33 52 32 53 32 53 31 53 31 53 -179.9969 179.9939 -59.0217 59.0137 0.016 -179.9917 -179.8936 0.0986 -0.0038 179.9988 179.9056 -0.0917 90.0042 -31.9075 -145.5072 -89.8923 148.196 34.5963 -179.9181 -0.0011 0.0635 179.9805 -179.9693 -0.3268 179.9479 0.0027 -0.0769 179.9779 -0.0215 179.9871 179.9856 -0.0059 -179.9888 1.5958 0.0024 -178.413 -0.0098 -179.9608 179.9873 0.0363 -33.5704 -151.8912 89.9608 146.4329 28.1121 -90.0359 0.0194 179.9685 -179.9911 -0.042 0.0033 179.991 -179.9852 0.0025 179.901 0.2523 -0.04 -179.6887 -89.9412 89.9912 30.6984 -149.3693 146.2835 -33.7841 0.0037 -179.6562 178.463 -1.1968 179.9186 0.0025 -0.0689 -179.985 179.9332 -1.3638 0.0019 178.7048 -179.9325 2.0149 -0.0011 -178.0537 -179.9221 -0.2775 -0.0061 179.6384 -179.9552 -0.01 1.3563 -178.6985 0.0084 -179.5665 178.1173 -1.4576 179.9625 -0.1389 0.0173 179.9159 -0.0165 -179.9192 179.5583 -0.3444 -89.977 90.0012 149.2948 -30.7271 30.7493 -149.2725 179.9966 0.1117 0.0187 -179.8662 -179.9794 -0.1232 -0.0015 179.8547 -0.0215 -179.9722 179.8651 -0.0856 -0.0129 179.9613 -179.8712 0.103 0.0073 -179.9665 179.958 -0.0158 0.01 179.9837 -179.9643 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 28441 NPrTT= 147906 LenC2= 20528 LenP2D= 61276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.05D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00058 0.00148 0.00409 0.00480 0.01264 0.01373 0.01418 0.01573 0.01615 0.01665 0.01688 0.01797 0.01912 0.01926 0.01955 0.01973 0.02026 0.02042 0.02084 0.02119 0.02136 0.02146 0.02153 0.02156 0.02156 0.02157 0.02157 0.02159 0.02165 0.02170 0.02175 0.02183 0.02187 0.02191 0.02210 0.02237 0.02286 0.02402 0.02639 0.02952 0.05041 0.06069 0.06500 0.06606 0.06794 0.07214 0.07431 0.09174 0.09593 0.10342 0.11194 0.13653 0.13839 0.14043 0.15731 0.15952 0.15973 0.15992 0.15996 0.15999 0.16000 0.16001 0.16003 0.16006 0.16018 0.16020 0.16041 0.16050 0.16188 0.19844 0.21677 0.21807 0.21999 0.22001 0.22069 0.22435 0.22512 0.22977 0.23477 0.23647 0.23786 0.24462 0.24596 0.24813 0.24936 0.24995 0.25004 0.25025 0.25053 0.25142 0.25248 0.25336 0.25781 0.25985 0.26953 0.27893 0.32232 0.32388 0.33263 0.33953 0.34025 0.34170 0.34254 0.34413 0.34590 0.34669 0.34751 0.35060 0.35172 0.35216 0.35225 0.35254 0.35260 0.35267 0.35293 0.35423 0.35503 0.35592 0.35738 0.38331 0.38969 0.39322 0.40209 0.40647 0.41294 0.41632 0.42310 0.42423 0.42529 0.42750 0.43153 0.44226 0.45316 0.45653 0.46028 0.46297 0.46403 0.46468 0.46478 0.46883 0.47063 0.47079 0.47199 0.47307 0.48123 0.50946 0.52168 0.68850 0.74803 0.81446 0.81518 0.81643 RFO step: Lambda=-5.96737181D-09. 1 2 0.00084527 0.00000035 0.00000015 0.00000001 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 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 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1.87118 1.87668 1.87641 2.07013 2.06219 2.15087 2.08903 2.12174 2.07240 2.10561 2.09682 2.08075 2.07353 2.12588 2.08377 2.11086 2.08739 2.08493 2.06998 2.07126 2.14194 2.09948 2.09323 2.09046 2.05916 2.08937 2.13464 1.87224 1.88214 1.89239 1.95835 1.95445 1.90164 2.10545 2.10035 2.07736 2.10472 2.08486 2.09361 2.10421 2.08385 2.09512 2.09424 2.09365 2.09530 2.09493 2.09381 2.09443 2.09091 2.09619 2.09608 3.14143 -3.07251 -0.95976 1.09682 -0.01049 3.13319 -3.14044 0.00324 0.00796 3.13389 3.13787 -0.01938 1.67631 -0.45845 -2.46060 -1.45178 2.69664 0.69449 3.13913 -0.00053 -0.00423 3.13929 -3.13638 0.00224 -3.13096 0.01190 0.01214 -3.12818 0.00899 -3.13237 -3.13450 0.00733 3.13115 -0.02181 -0.00809 3.12213 -0.00217 3.13831 -3.12622 0.01427 -1.15320 3.04599 0.95583 1.96901 -0.11498 -2.20515 -0.00419 3.13855 3.13713 -0.00332 -0.00054 3.14095 3.14136 -0.00035 -3.13751 0.00703 0.00275 -3.13590 -0.27223 2.88813 1.84774 -1.27509 -2.41564 0.74473 0.00226 3.13933 -3.12820 0.00887 3.13835 -0.00528 -0.00314 3.13642 -3.12067 0.02305 0.00212 -3.13735 3.11687 -0.02556 -0.00642 3.13434 -3.13913 0.00685 0.00449 -3.13271 -3.13718 0.00309 0.00234 -3.14058 0.00558 -3.14148 -3.13519 0.00094 3.13632 -0.00192 -0.00395 3.14100 -0.00041 3.13773 -3.13655 0.00159 -1.72910 1.40369 2.49013 -0.66027 0.34516 -2.80524 3.13553 -0.00518 0.00262 -3.13809 -3.13274 0.00623 0.00019 3.13916 -0.00316 3.13712 3.13755 -0.00536 -0.00247 -3.13965 -3.14142 0.00458 0.00085 3.13932 -3.13942 -0.00096 0.00194 -3.13652 3.13912 0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003788 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958383e-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 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 22 22 23 23 24 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 8 27 7 7 9 9 10 11 14 19 21 24 12 15 13 18 13 16 21 17 34 35 20 36 19 37 22 23 38 39 40 20 41 42 24 43 25 44 26 26 45 46 28 47 48 29 30 31 49 32 50 33 51 33 52 53 1.4613 1.4955 1.2948 1.2925 1.2905 1.2895 1.4026 1.415 1.4638 1.479 1.321 1.4897 1.4382 1.4133 1.4076 1.5002 1.4585 1.4108 1.451 1.5326 1.1062 1.1055 1.4038 1.0944 1.4099 1.0915 1.411 1.4193 1.1079 1.1009 1.1062 1.4238 1.0925 1.1013 1.411 1.0936 1.4122 1.0972 1.4098 1.4105 1.0945 1.0928 1.5105 1.1056 1.1056 1.417 1.4183 1.4134 1.0968 1.412 1.0965 1.4141 1.0957 1.4151 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 10 11 2 2 3 1 4 4 5 6 6 12 6 6 13 10 10 13 11 11 12 6 6 6 17 17 34 10 10 20 12 12 19 14 14 22 11 11 11 38 38 39 7 7 16 15 15 19 8 8 13 17 17 24 17 17 25 9 9 22 23 23 26 24 24 25 1 1 1 28 28 47 27 27 29 28 28 31 28 28 32 29 29 33 30 30 33 31 31 32 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 27 11 14 14 3 19 19 21 5 24 24 12 15 15 13 18 18 13 16 16 12 21 21 17 34 35 34 35 35 20 36 36 19 37 37 22 23 23 38 39 40 39 40 40 16 20 20 19 41 41 13 42 42 24 43 43 25 44 44 22 26 26 26 45 45 25 46 46 28 47 48 47 48 48 29 30 30 31 49 49 32 50 50 33 51 51 33 52 52 32 53 53 107.7746 109.2566 125.2531 125.4868 123.5937 118.0318 118.3744 109.3076 124.2625 117.7883 117.9491 107.6278 130.0307 122.3414 108.8251 121.0318 130.1359 107.218 119.6399 133.1421 107.0692 125.2459 127.6848 114.9425 107.8365 108.9534 109.4011 109.2561 106.0775 117.8032 122.0908 120.1029 117.2854 121.4562 121.2584 121.6725 119.065 119.2538 111.9777 110.4463 111.9355 107.2111 107.5254 107.5114 118.6098 118.1548 123.2353 119.6929 121.5646 118.742 120.6428 120.1398 119.2171 118.805 121.8003 119.3945 120.9431 119.6012 119.4557 118.6015 118.6746 122.7239 120.2916 119.9327 119.7749 117.9814 119.7124 122.3059 107.2696 107.8381 108.4256 112.2065 111.9826 108.9564 120.6348 120.3392 119.0242 120.5911 119.4541 119.9548 120.5623 119.3951 120.0425 119.9909 119.9572 120.0519 120.0304 119.9674 120.0017 119.8008 120.1023 120.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 8 8 8 11 11 14 14 10 10 14 14 10 10 10 11 11 11 2 2 3 3 1 1 4 4 5 5 6 6 15 15 6 6 12 12 6 6 18 18 6 6 6 13 13 13 10 10 16 16 10 10 13 13 11 11 12 12 6 6 34 34 35 35 10 10 36 36 12 12 37 37 14 14 23 23 14 14 22 22 7 7 16 16 17 17 43 43 17 17 44 44 9 9 22 22 23 23 45 45 1 1 47 47 48 48 27 27 30 30 27 27 29 29 28 28 49 49 28 28 50 50 29 29 51 51 30 30 52 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 8 27 27 27 10 10 10 10 11 11 11 11 14 14 14 14 14 14 19 19 19 19 21 21 24 24 24 24 12 12 12 12 15 15 15 15 13 13 13 13 18 18 18 18 18 18 13 13 13 13 16 16 16 16 21 21 21 21 17 17 17 17 17 17 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 21 28 47 48 12 15 12 15 13 18 13 18 17 34 35 17 34 35 16 20 16 20 13 42 22 26 22 26 13 16 13 16 20 36 20 36 12 21 12 21 38 39 40 38 39 40 11 21 11 21 19 37 19 37 8 42 8 42 22 23 22 23 22 23 19 41 19 41 7 20 7 20 24 43 24 43 25 44 25 44 15 41 15 41 9 26 9 26 26 45 26 45 25 46 25 46 24 46 24 46 29 30 29 30 29 30 31 49 31 49 32 50 32 50 33 51 33 51 33 52 33 52 32 53 32 53 31 53 31 180.0259 -176.0411 -54.9889 62.8444 -0.599 179.5142 -179.9425 0.1706 0.4556 179.5715 179.7973 -1.0869 96.0988 -26.2109 -140.9255 -83.1401 154.5502 39.8356 179.8581 -0.0307 -0.2405 179.8708 -179.6993 0.1321 -179.3875 0.6859 0.6994 -179.2272 0.5119 -179.4785 -179.5907 0.4189 179.4086 -1.2429 -0.4638 178.8848 -0.126 179.8022 -179.135 0.7932 -66.0375 174.5566 54.7993 112.8678 -6.538 -126.2954 -0.237 179.8371 179.7516 -0.1744 -0.0291 179.9623 179.9835 -0.0251 -179.7612 0.4059 0.1521 -179.6808 -15.6538 165.4298 105.8085 -73.1079 -138.4675 42.6161 0.1299 179.8701 -179.2322 0.5081 179.8133 -0.3039 -0.1781 179.7047 -178.7911 1.3338 0.1233 -179.7518 178.5723 -1.4766 -0.3707 179.5804 -179.8591 0.3933 0.2576 -179.4899 -179.7456 0.1779 0.1326 -179.9439 0.3211 -179.9936 -179.6301 0.0551 179.6949 -0.1111 -0.2285 179.9654 -0.0228 179.7779 -179.7085 0.0922 -99.1058 80.3892 142.639 -37.866 19.7392 -160.7659 179.6519 -0.2982 0.1504 -179.7997 -179.4923 0.3583 0.0108 179.8613 -0.1812 179.7432 179.7687 -0.3069 -0.141 -179.8891 -179.9906 0.2613 0.0494 179.8702 -179.8749 -0.0541 0.1105 -179.7103 179.8586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 424.28059999999965 AuxInfo=1/0/N:18,33,31,32,25,29,30,23,26,20,15,22,16,21,14,27,11,28,17,24,19,12,13,10,8,6,9,7,4,5,2,3,1/E:(3,4)(6,7)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1NNN2NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s5;s6;s6;s10;s11s12;s6;s10;s12;s14;s11;s7s16;s15s19;s8s13;s17;s17;s9s22;s23;s24s25;s1;s27;s28;s28;s29;s30;s31s32;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s23;s25;s26;s27;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1823212 0.0526706 0.0449995 -14.22891 -14.20051 -14.07952 -14.04558 -9.99204 -9.98105 -9.96816 -9.96111 -9.96093 -9.95836 -9.95490 -9.95429 -9.95302 -9.95079 -9.94015 -9.93897 -9.93192 -9.93117 -9.92580 -9.92559 -9.92525 -9.92257 -9.91078 -9.90505 -9.90441 -9.90429 -9.90371 -9.90369 -1.15865 -1.13022 -1.01846 -0.98787 -0.96336 -0.95949 -0.85513 -0.82618 -0.81747 -0.79701 -0.78734 -0.77155 -0.75706 -0.73889 -0.71722 -0.70232 -0.69130 -0.68333 -0.67480 -0.66390 -0.64100 -0.61910 -0.59821 -0.58152 -0.56912 -0.56403 -0.55393 -0.53811 -0.52950 -0.52481 -0.51830 -0.50497 -0.49656 -0.48514 -0.48268 -0.48064 -0.47632 -0.47312 -0.46749 -0.46102 -0.45626 -0.44496 -0.43866 -0.43674 -0.43393 -0.42664 -0.41876 -0.41369 -0.41148 -0.40041 -0.39747 -0.39413 -0.39028 -0.38716 -0.38315 -0.37847 -0.37545 -0.37264 -0.36511 -0.36107 -0.35486 -0.34857 -0.33399 -0.33130 -0.32390 -0.31920 -0.30428 -0.29921 -0.28567 -0.28486 -0.27946 -0.27407 -0.27327 -0.25454 -0.24777 -0.24631 -0.23718 -0.23442 -0.23294 -0.23020 -0.23002 -0.21983 -0.18753 -0.14915 -0.11669 -0.08535 -0.07168 -0.06202 -0.05580 -0.04190 -0.03683 -0.01506 0.03442 0.04180 0.04891 0.05465 0.05748 0.06494 0.08135 0.08701 0.08967 0.09605 0.09752 0.10396 0.10761 0.11640 0.11727 0.11870 0.12022 0.12160 0.12530 0.12817 0.13279 0.13390 0.13825 0.14106 0.14812 0.15430 0.15474 0.16047 0.16757 0.17472 0.17739 0.18166 0.18505 0.18652 0.19421 0.20258 0.20473 0.20847 0.21042 0.21921 0.22236 0.22402 0.23026 0.23319 0.23766 0.24033 0.24477 0.25427 0.25717 0.26274 0.26817 0.27136 0.27579 0.28016 0.28504 0.28766 0.29102 0.29479 0.29815 0.30181 0.30234 0.30676 0.31274 0.31658 0.32214 0.32451 0.32776 0.32908 0.33344 0.33750 0.34086 0.34421 0.34717 0.34826 0.35163 0.35715 0.35919 0.36313 0.36922 0.37160 0.37213 0.37274 0.37547 0.37814 0.37947 0.38855 0.39169 0.39750 0.40064 0.40328 0.40710 0.40988 0.41166 0.42450 0.42917 0.43246 0.43408 0.44294 0.44482 0.45092 0.46232 0.46774 0.48233 0.48375 0.48653 0.49270 0.49660 0.50433 0.50789 0.51061 0.52688 0.52877 0.53108 0.54137 0.54763 0.56005 0.56150 0.56869 0.58147 0.58866 0.59606 0.60226 0.60533 0.61149 0.61494 0.61863 0.63038 0.63149 0.64592 0.65124 0.65825 0.66242 0.66574 0.67330 0.67968 0.67986 0.68875 0.69816 0.70537 0.70645 0.70996 0.72070 0.73547 0.74525 0.74818 0.75481 0.76062 0.77078 0.78332 0.81560 0.82353 0.83269 0.83978 0.85152 0.85474 0.86603 0.88719 0.88863 0.89514 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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 0.1290 -10.6960 -5.3382 11.9548 -199.0968 -207.5881 -183.7717 -10.3260 -21.9113 -5.7360 -2.2779 -10.7693 13.0472 -10.3260 -21.9113 -5.7360 -383.2925 -248.5441 -5.0809 69.3325 -105.3386 -134.2473 -45.2971 -15.5405 -28.9740 9.7536 -23717.2763 -6559.2334 -1623.5745 278.4274 -764.1058 -239.4593 -223.2325 -149.1872 8.7678 -4643.5106 -4214.7100 -1156.8842 -267.5216 27.7216 39.5794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.28059999999965 AuxInfo=1/0/N:18,33,31,32,25,29,30,23,26,20,15,22,16,21,14,27,11,28,17,24,19,12,13,10,8,6,9,7,4,5,2,3,1/E:(3,4)(6,7)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1NNN2NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s5;s6;s6;s10;s11s12;s6;s10;s12;s14;s11;s7s16;s15s19;s8s13;s17;s17;s9s22;s23;s24s25;s1;s27;s28;s28;s29;s30;s31s32;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s23;s25;s26;s27;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1513382 0.0558870 0.0476410 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= 333 333 334 335 335 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 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= 28441 NPrTT= 147906 LenC2= 20447 LenP2D= 60812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.56D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 336 336 338 338 338 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1518.83358304042 -1518.99108956804 -0.157506527627 -1507.15476568911 11.836323878932 -1519.14236800743 -11.987602318324 -1518.22620636172 0.916161645716 -1519.45143855265 -1.225232190927 -1519.48816100529 -0.036722452646 -1519.50376541957 -0.015604414277 -1519.52000922686 -0.016243807290 -1519.52144939934 -0.001440172486 -1519.52163902823 -0.000189628882 -1519.52170043669 -0.000061408458 -1519.52172595183 -0.000025515141 -1519.52173618146 -0.000010229629 -1519.52186119871 -0.000125017259 -1519.52184914985 0.000012048868 -1519.52186718059 -0.000018030748 -1519.52186767992 -0.000000499329 -1519.52186786073 -0.000000180809 -1519.52186803756 -0.000000176831 -1519.52186805441 -0.000000016849 -1519.52186805588 -0.000000001463 -1519.52186805676 -0.000000000887 -1519.52186805692 -0.000000000160 -1519.52186805693 -0.000000000004 -1519.52186806 25 1.514995173083e+03 -9.618369841295e+03 3.547150281096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2381384166. IVT= 436016 IEndB= 436016 NGot= 2818572288 MDV= 462720343 LenX= 462720343 LenY= 462583002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68635 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07459654e-02 -4.20813353e+00 -2.10021394e+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 8 8 8 8 8 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005700363 -0.030665445 -0.007536126 0.038199858 0.037788781 0.000949608 -0.051276889 -0.001127246 0.012860407 0.023390303 -0.026415188 0.035954237 -0.001240979 0.047758236 -0.018775483 0.024950044 -0.000304201 -0.013671116 -0.000868558 -0.002896576 -0.000406464 0.017190256 0.020139487 0.001405174 0.004700323 0.003208634 0.003577169 0.022853830 0.005416679 -0.003359561 -0.004129137 -0.016427281 -0.007598627 -0.015684214 0.027026206 0.012823095 -0.033682842 -0.001701008 0.008226997 0.009485031 0.006508009 -0.007778016 -0.001280564 0.004565371 0.000002842 -0.013187623 -0.007748413 0.001158308 -0.006080213 0.005615757 -0.016521475 -0.011596407 -0.006597342 -0.001126118 -0.002515985 -0.028463905 -0.007167550 0.030865861 0.001824121 -0.008419053 0.008938950 -0.017717550 -0.007298564 0.004517372 0.010927019 -0.001264679 0.000251179 -0.016302577 0.002869183 -0.018742503 -0.016986984 -0.013238412 -0.000810636 -0.006381762 0.001943976 0.005625405 -0.015141789 0.012819761 -0.023793487 0.021177806 0.012350376 0.020475090 0.010254571 -0.002288919 -0.006318298 0.001446354 -0.011133508 -0.000469874 -0.005335840 0.011673967 -0.007787836 0.000003985 -0.010207907 -0.002370382 -0.006156626 0.010868809 -0.011214219 -0.006253380 0.001220217 0.002539301 0.005497713 -0.000429867 -0.002826130 -0.005982009 -0.001952172 0.006612979 0.000183693 -0.001243155 -0.004485885 0.001984081 0.001694233 0.006673011 -0.000882857 -0.003965465 -0.005540311 -0.000667317 0.000381219 0.002608534 -0.007484289 0.004193109 -0.002252045 0.005914603 0.002500864 -0.000872378 0.001013760 0.000445456 0.003105249 0.005746918 0.001986739 -0.004652757 -0.001958336 -0.004796299 0.000418838 -0.005177529 0.002108497 0.005091379 0.003910883 0.004269195 0.003449103 0.002480727 0.005681137 0.000796388 0.005411478 -0.004494529 0.003321677 0.003750122 -0.004635647 0.005538381 0.001310444 0.003886741 -0.004470768 0.000008622 -0.004885455 -0.001762954 -0.003079000 0.005676682 -0.005984104 -0.003019608 0.000666170 0.051276889 0.012572777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1519.56040312283 -1519.56043095979 -0.000027836963 -1519.56043086071 0.000000099084 -1519.56043095578 -0.000000095073 -1519.56043106828 -0.000000112497 -1519.56043112144 -0.000000053163 -1519.56043112413 -0.000000002688 -1519.56043112426 -0.000000000126 -1519.56043112430 -0.000000000039 -1519.56043112434 -0.000000000046 -1519.56043112 10 1.512486741565e+03 -9.549539513513e+03 3.514692865218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2381384166. IVT= 436016 IEndB= 436016 NGot= 2818572288 MDV= 462720343 LenX= 462720343 LenY= 462583002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68635 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.26097 0.50415 0.17752 0.51425 0.24333 0.51352 0.24147 0.50570 0.20053 0.51255 0.26705 0.51424 0.27091 0.51563 0.25062 0.51518 0.24691 0.51593 0.25653 0.51586 0.25641 0.51581 0.25469 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 O O O O O 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 C C C H H H H H H H H H H H H H H H H H H H H -0.256929 -0.220745 -0.211788 -0.199967 -0.192689 -0.256690 0.017178 0.004142 0.020593 0.226515 0.236022 0.204839 0.137488 -0.553603 -0.319319 -0.514426 0.478011 -0.792216 0.394149 -0.395579 -0.346914 -0.497883 -0.385845 0.371725 -0.186727 -0.372492 -0.422749 0.440892 -0.393043 -0.359317 -0.223818 -0.223445 -0.231646 0.254149 0.249308 0.241453 0.332064 0.239973 0.252108 0.251907 0.285255 0.228862 0.318328 0.242426 0.245003 0.293769 0.220398 0.214853 0.233745 0.237907 0.227533 0.227725 0.229507 0.00000 1.62509048e+00 -3.45171457e+00 -2.61563779e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1306 -8.7734 -6.6483 11.7573 -151.0572 -216.3129 -194.0382 -5.5236 -28.0851 7.9024 36.0789 -29.1768 -6.9021 -5.5236 -28.0851 7.9024 63.4545 -205.5515 -75.7134 96.5647 -97.5416 -105.5148 -38.1229 18.3781 -21.1230 62.0508 -18621.5475 -7355.5543 -2872.8764 638.4579 1.8527 508.0862 495.5814 -43.1026 591.4577 -4276.3842 -4015.1846 -1401.2342 104.6702 30.7787 343.2950 0 -1519.5604311 5.952E-9 5.82E-6 26.8237611,-21.6922432,-5.1315179,-4.1066279,-20.8805724,5.8752418 C01 [X(C24H20N4O5)] 1.6250905 -3.4517146 -2.6156378 @ -0.000012550 0.000012082 0.000003980 -0.000007512 -0.000003497 -0.000002134 0.000012372 0.000000718 -0.000007337 -0.000005326 0.000003225 -0.000007307 0.000005852 -0.000001426 -0.000002847 -0.000014537 0.000013347 0.000009590 -0.000009829 0.000004942 0.000012962 -0.000000884 -0.000000117 -0.000005478 -0.000000909 0.000004202 0.000014402 -0.000003141 -0.000013679 0.000004091 0.000004141 -0.000002756 0.000008452 0.000002111 -0.000004823 0.000008751 -0.000002017 0.000001239 -0.000021010 0.000018149 -0.000005433 -0.000005706 0.000000625 0.000007671 -0.000000654 -0.000001983 0.000005739 -0.000007117 0.000003361 0.000008529 0.000002506 0.000001276 0.000003938 0.000000705 -0.000004804 -0.000002989 -0.000000744 0.000007855 -0.000005681 -0.000004200 0.000008447 0.000000195 0.000008310 -0.000008055 0.000002493 -0.000016055 0.000010686 -0.000007853 0.000007924 0.000006868 -0.000005660 -0.000003044 -0.000004119 0.000002477 -0.000008378 -0.000005090 0.000006752 0.000004513 0.000013329 -0.000015942 -0.000008237 -0.000000086 -0.000004925 0.000009423 -0.000002616 -0.000002142 0.000000018 0.000001860 0.000003583 -0.000005378 0.000002313 -0.000000038 -0.000000058 -0.000003753 -0.000003746 -0.000003460 0.000000399 -0.000002763 0.000001152 -0.000002821 0.000000347 0.000001159 -0.000002974 -0.000000231 0.000001419 -0.000001721 -0.000000186 0.000000719 0.000000175 -0.000000154 0.000001060 -0.000001340 0.000001329 -0.000002306 0.000000536 -0.000000335 -0.000000037 -0.000002486 -0.000000336 -0.000004038 -0.000004724 0.000003070 0.000001174 -0.000000374 -0.000000981 0.000003402 0.000003527 0.000001594 0.000006320 -0.000001716 0.000007161 -0.000000822 0.000000489 0.000002575 0.000001295 0.000001264 0.000001255 0.000000445 -0.000001070 -0.000000684 0.000001436 -0.000001198 -0.000000054 0.000001111 0.000000112 -0.000002881 0.000000067 -0.000000492 -0.000002896 0.000000347 0.000000230 -0.000002637 -0.000000345 0.000001307 -0.000001602 0.000000146 0.000000843 -0.000002016 -0.000000185 424.28059999999965 AuxInfo=1/0/N:18,33,31,32,25,29,30,23,26,20,15,22,16,21,14,27,11,28,17,24,19,12,13,10,8,6,9,7,4,5,2,3,1/E:(3,4)(6,7)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1NNN2NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s5;s6;s6;s10;s11s12;s6;s10;s12;s14;s11;s7s16;s15s19;s8s13;s17;s17;s9s22;s23;s24s25;s1;s27;s28;s28;s29;s30;s31s32;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s23;s25;s26;s27;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000154649 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H20N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.28059999999965 0 1 AuxInfo=1/0/N:18,33,31,32,25,29,30,23,26,20,15,22,16,21,14,27,11,28,17,24,19,12,13,10,8,6,9,7,4,5,2,3,1/E:(3,4)(6,7)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1NNN2NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s5;s6;s6;s10;s11s12;s6;s10;s12;s14;s11;s7s16;s15s19;s8s13;s17;s17;s9s22;s23;s24s25;s1;s27;s28;s28;s29;s30;s31s32;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s23;s25;s26;s27;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7981.inp" -scrdir="/scratch/" chk=000154649-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154649 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 16 16 16 16 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0 0 0 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| 0.000176 0.000036 0.098262 0.023711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.302258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3002.7994997513 370 872 370 116 116 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 C24H20N4O5 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 0 424.28059999999965 AuxInfo=1/0/N:18,33,31,32,25,29,30,23,26,20,15,22,16,21,14,27,11,28,17,24,19,12,13,10,8,6,9,7,4,5,2,3,1/E:(3,4)(6,7)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1NNN2NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s5;s6;s6;s10;s11s12;s6;s10;s12;s14;s11;s7s16;s15s19;s8s13;s17;s17;s9s22;s23;s24s25;s1;s27;s28;s28;s29;s30;s31s32;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s23;s25;s26;s27;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1513382 0.0558870 0.0476410 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= 28441 NPrTT= 147906 LenC2= 20447 LenP2D= 60812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.56D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 336 336 337 337 338 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1518.86187128262 -1519.02132051159 -0.159449228975 -1507.61005719853 11.411263313060 -1519.10733247257 -11.497275274037 -1518.47719840754 0.630134065032 -1519.49467053829 -1.017472130750 -1519.52868190561 -0.034011367327 -1519.53959053369 -0.010908628081 -1519.55752335025 -0.017932816557 -1519.55941321900 -0.001889868750 -1519.56018107177 -0.000767852773 -1519.56038148209 -0.000200410316 -1519.56041425753 -0.000032775435 -1519.56042362176 -0.000009364233 -1519.56043110046 -0.000007478702 -1519.56041811762 0.000012982843 -1519.56041086698 0.000007250642 -1519.56041969471 -0.000008827736 -1519.56042069553 -0.000001000818 -1519.56042113740 -0.000000441870 -1519.56042124839 -0.000000110991 -1519.56042129027 -0.000000041878 -1519.56042129168 -0.000000001414 -1519.56042129288 -0.000000001193 -1519.56042129309 -0.000000000217 -1519.56042129309 0.000000000000 -1519.56042129 26 1.512486781221e+03 -9.549539426440e+03 3.514692724175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2381383294. IVT= 435144 IEndB= 435144 NGot= 2818572288 MDV= 462721215 LenX= 462721215 LenY= 462583874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68635 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2380964140. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68635 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 1.23D+03 1.76D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 1.64D+03 1.15D+01. 159 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 3.39D+00 1.22D-01. 159 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 3.22D-03 4.86D-03. 132 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 5.41D-07 5.05D-05. 29 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 4.44D-11 3.85D-07. 3 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 9.69D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 800 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.378 -3.288 326.825 -29.223 18.948 256.970 879.732 -38.650 653.567 -90.994 56.760 536.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7234.400S Fri Sep 1 02:49:13 2017 -18.81333 -18.81307 -18.79965 -18.78504 -18.78500 -14.22370 -14.19660 -14.08337 -14.04696 -9.99430 -9.98967 -9.97513 -9.96967 -9.96850 -9.96419 -9.95726 -9.95586 -9.95527 -9.95502 -9.94602 -9.94427 -9.93631 -9.93394 -9.93280 -9.93149 -9.93120 -9.92869 -9.91740 -9.91005 -9.90928 -9.90896 -9.90883 -9.90825 -1.12286 -1.09370 -0.97556 -0.96779 -0.94215 -0.93778 -0.83977 -0.81430 -0.80500 -0.78156 -0.77485 -0.75503 -0.74211 -0.72905 -0.70925 -0.69604 -0.68322 -0.67671 -0.66366 -0.65615 -0.62971 -0.61381 -0.59341 -0.57458 -0.56265 -0.55701 -0.54884 -0.53508 -0.52556 -0.51930 -0.51465 -0.48895 -0.48172 -0.48059 -0.47578 -0.46802 -0.46289 -0.46135 -0.45414 -0.45255 -0.44764 -0.43955 -0.43199 -0.42996 -0.42533 -0.42406 -0.41752 -0.41005 -0.40902 -0.40633 -0.39667 -0.38847 -0.38315 -0.37888 -0.37593 -0.37304 -0.36862 -0.36734 -0.36647 -0.35804 -0.35456 -0.34694 -0.33166 -0.32641 -0.32008 -0.31497 -0.30298 -0.30110 -0.28261 -0.27799 -0.27663 -0.26981 -0.26877 -0.25393 -0.25077 -0.24343 -0.23466 -0.23250 -0.23068 -0.22826 -0.22656 -0.22353 -0.18889 -0.15191 -0.12346 -0.08407 -0.07753 -0.06980 -0.05891 -0.04923 -0.03936 -0.02676 0.03108 0.03226 0.03780 0.04539 0.04825 0.06070 0.06443 0.07583 0.08289 0.08584 0.09408 0.09849 0.09976 0.10258 0.10490 0.10763 0.10875 0.11333 0.11499 0.11873 0.12441 0.12930 0.13011 0.13776 0.14487 0.14819 0.15080 0.15209 0.15366 0.15692 0.16526 0.17111 0.17265 0.17756 0.18027 0.18051 0.18726 0.19643 0.19866 0.20228 0.20565 0.21126 0.22116 0.22154 0.22572 0.23201 0.23784 0.24444 0.25470 0.25757 0.25860 0.26286 0.26532 0.27260 0.27741 0.27944 0.29029 0.29112 0.29507 0.29582 0.29841 0.30165 0.30570 0.31079 0.31296 0.31955 0.32180 0.32793 0.33075 0.33263 0.33544 0.33841 0.34095 0.34408 0.34850 0.35104 0.35453 0.35662 0.36099 0.36350 0.36494 0.36703 0.36857 0.37002 0.37323 0.37502 0.38228 0.38715 0.39442 0.39876 0.40162 0.40317 0.40675 0.41196 0.41500 0.42011 0.42735 0.42971 0.43496 0.43989 0.45209 0.45521 0.46756 0.47514 0.47675 0.47959 0.48922 0.49059 0.49790 0.50026 0.50751 0.51650 0.51811 0.52589 0.53597 0.54245 0.54351 0.55729 0.56524 0.56878 0.57264 0.57784 0.58463 0.59421 0.59746 0.60574 0.60690 0.62014 0.62777 0.63410 0.63960 0.64766 0.65215 0.65819 0.66792 0.67047 0.67547 0.68786 0.69252 0.70114 0.70632 0.71537 0.72633 0.73336 0.74491 0.74936 0.75645 0.76192 0.79532 0.80966 0.81796 0.82177 0.82881 0.84134 0.84860 0.85479 0.87163 0.88278 0.88829 0.89759 0.91070 0.91752 0.92090 0.92349 0.93345 0.94856 0.94940 0.96326 0.97016 0.97846 0.98990 1.00372 1.01680 1.02956 1.03655 1.04484 1.05109 1.06836 1.07791 1.08329 1.09665 1.10798 1.11233 1.13874 1.14239 1.16107 1.16370 1.16979 1.17891 1.21167 1.22117 1.23035 1.24191 1.25671 1.27188 1.30217 1.30859 1.31490 1.35041 1.36223 1.37228 1.40498 1.42797 1.45117 1.48209 1.49017 1.53354 1.55445 1.58437 1.73450 1.75806 1.77947 22.24033 22.28886 22.30751 22.47889 22.51020 22.51812 22.52236 22.55005 22.56427 22.57774 22.58529 22.59257 22.60117 22.61960 22.62732 22.65164 22.65411 22.66598 22.67269 22.70578 22.73710 22.74780 22.77412 22.79153 31.33033 31.36090 31.47974 31.52805 41.43577 41.46425 41.50660 41.54159 41.57380 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 O O O O O 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 C C C H H H H H H H H H H H H H H H H H H H H -0.256919 -0.220749 -0.211763 -0.199985 -0.192710 -0.256624 0.017240 0.004216 0.020585 0.226462 0.235936 0.204657 0.137592 -0.553746 -0.319146 -0.514350 0.478205 -0.792215 0.393888 -0.395448 -0.347094 -0.497923 -0.385781 0.371698 -0.186713 -0.372435 -0.422780 0.440966 -0.392916 -0.359477 -0.223864 -0.223464 -0.231632 0.254161 0.249344 0.241420 0.332095 0.239993 0.252119 0.251917 0.285208 0.228942 0.318232 0.242380 0.245008 0.293770 0.220387 0.214869 0.233727 0.237937 0.227555 0.227721 0.229502 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 32 33 O O O O O 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 C C C 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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 -16.6518 3.2865 9.6011 13.1944 18.4618 28.8488 43.5628 53.3582 58.0563 69.0071 79.3539 100.3525 125.6368 141.2390 144.4402 153.7075 172.4789 177.2197 181.3131 200.3031 222.0787 226.2498 252.7577 269.7003 297.5850 314.6971 326.4779 339.4560 357.0409 378.7908 393.0563 402.0143 413.9308 423.4089 424.2602 443.6606 478.3706 498.4338 500.0336 506.8970 532.7150 562.3011 580.8240 588.3143 616.6159 620.3674 642.7571 650.0038 657.1431 667.5796 675.2065 701.1919 701.8412 710.5395 735.7455 749.8487 755.1530 764.9157 766.5961 808.8856 818.3485 821.8861 852.5488 853.8352 876.4359 889.9777 902.2070 917.5160 931.4380 933.3837 952.7419 954.9389 963.5839 968.2268 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