Gaussian 09 GINC-KIMIK2062 CBGUSER 000096229 EM64L-G09RevD.01 29-Jun-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 364.2716999999997 0 1 AuxInfo=1/0/N:14,15,18,19,28,29,24,26,25,27,20,22,21,23,7,10,11,16,17,8,9,12,13,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:53O1O1NNNNCC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s3s8;s4s9;s1s5s8;s2s6s9;s10;s11;s5;s6;s3;s4;s16;s17;s16;s17;s20;s21;s22;s23;s24s26;s25s27;s7;s7;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6025.inp" -scrdir="/scratch/" chk=000096229.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096229 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R56 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 11 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 12 13 5 10 18 6 11 19 12 16 13 17 8 9 30 31 10 12 11 13 14 15 32 33 34 35 36 37 20 22 21 23 38 39 40 41 42 43 24 44 25 45 26 46 27 47 28 48 29 49 28 50 29 51 52 53 1.2209 1.2208 1.4024 1.3942 1.4599 1.4025 1.3941 1.4599 1.3974 1.4173 1.3974 1.4172 1.4807 1.4807 1.0962 1.0961 1.3428 1.4934 1.3428 1.4935 1.4922 1.4923 1.0951 1.0946 1.0934 1.095 1.0947 1.0934 1.3984 1.3982 1.3983 1.3983 1.0952 1.0926 1.0963 1.0963 1.0952 1.0926 1.3951 1.0851 1.395 1.0851 1.3949 1.0862 1.395 1.0862 1.3947 1.0861 1.3947 1.0861 1.3949 1.0861 1.3949 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 5 10 6 6 11 3 3 12 4 4 13 8 8 8 9 9 30 7 7 10 7 7 11 3 3 8 4 4 9 1 1 5 2 2 6 10 10 10 32 32 33 11 11 11 35 35 36 5 5 20 6 6 21 3 3 3 38 38 39 4 4 4 41 41 42 16 16 24 17 17 25 16 16 26 17 17 27 20 20 28 21 21 29 22 22 28 23 23 29 24 24 26 25 25 27 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 18 18 11 19 19 12 16 16 13 17 17 9 30 31 30 31 31 10 12 12 11 13 13 8 14 14 9 15 15 5 8 8 6 9 9 32 33 34 33 34 34 35 36 37 36 37 37 20 22 22 21 23 23 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 29 49 49 28 50 50 29 51 51 26 52 52 27 53 53 107.2869 118.4 120.8299 107.2835 118.4047 120.8277 108.1325 123.412 126.7018 108.1371 123.4108 126.7008 112.8636 108.8562 110.7625 110.7661 108.861 104.4039 132.5271 122.2761 105.1966 132.5295 122.273 105.1972 112.2347 120.7178 127.014 112.2372 120.72 127.0098 130.2608 122.7018 106.8869 130.2585 122.7081 106.8824 110.2045 110.6851 112.4764 108.4049 107.2839 107.6282 110.2109 110.6769 112.4738 108.4046 107.2919 107.6255 120.2451 120.2379 119.5169 120.2539 120.2359 119.5102 110.0681 113.6577 110.3127 107.3868 108.308 106.909 110.3127 110.0681 113.6577 108.308 106.909 107.3868 120.2399 122.0153 117.7213 120.2465 122.0083 117.7221 120.2437 122.0744 117.6402 120.244 122.0761 117.6386 119.9939 120.0247 119.9804 119.9975 120.025 119.9764 120.0001 120.0348 119.9631 119.9954 120.0298 119.9728 120.0053 119.9943 120.0004 120.0063 120.002 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 18 18 5 5 18 18 5 5 5 10 10 10 11 11 19 19 6 6 19 19 6 6 6 11 11 11 3 3 16 16 3 3 12 12 4 4 17 17 4 4 13 13 9 9 30 30 31 31 8 8 30 30 31 31 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 3 3 3 8 8 8 4 4 4 9 9 9 5 5 22 22 5 5 20 20 6 6 23 23 6 6 21 21 16 16 44 44 17 17 45 45 16 16 46 46 17 17 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 51 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 5 5 5 5 10 10 10 10 18 18 18 18 18 18 6 6 6 6 11 11 11 11 19 19 19 19 19 19 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 12 16 12 16 8 14 8 14 38 39 40 38 39 40 13 17 13 17 9 15 9 15 41 42 43 41 42 43 1 8 1 8 20 22 20 22 2 9 2 9 21 23 21 23 10 12 10 12 10 12 11 13 11 13 11 13 3 14 3 14 1 5 1 5 4 15 4 15 2 6 2 6 32 33 34 32 33 34 35 36 37 35 36 37 24 44 24 44 26 46 26 46 25 45 25 45 27 47 27 47 28 48 28 48 29 49 29 49 28 50 28 50 29 51 29 51 26 52 26 52 27 53 27 53 24 52 24 52 25 53 25 53 -5.2753 160.5196 135.8431 -58.362 4.0641 -177.896 -135.9175 42.1224 155.4928 35.0042 -85.0461 -68.7732 170.7382 50.6879 -5.2776 160.5264 135.8384 -58.3577 4.0613 -177.8848 -135.9211 42.1328 -85.0462 155.4926 35.0041 50.6852 -68.776 170.7354 -179.9164 4.5416 14.886 -160.656 166.9081 -13.1439 -30.0019 149.946 -179.918 4.5471 14.875 -160.66 166.8927 -13.1502 -30.0058 149.9513 -104.9974 74.7994 131.5933 -48.6099 17.351 -162.8522 -104.9927 74.7995 17.3521 -162.8557 131.5991 -48.6087 178.6136 0.724 -1.2083 -179.0979 2.1024 178.0605 -178.0528 -2.0948 178.6153 0.7105 -1.2026 -179.1074 2.1058 178.057 -178.0529 -2.1017 54.1337 -65.7716 173.7952 -128.1387 111.956 -8.4772 54.1205 -65.7833 173.7947 -128.1355 111.9607 -8.4613 179.9552 -1.8471 0.0068 178.2046 -179.9431 -2.3451 0.0053 177.6033 179.9496 -1.8374 -0.0079 178.2051 -179.9452 -2.3383 0.0123 177.6191 -0.0121 179.6216 -178.2858 1.3478 0.0013 179.6262 -178.2869 1.338 -0.0121 179.4797 -177.7146 1.7772 -0.0101 179.4757 -177.7211 1.7647 0.0053 -179.9654 -179.6286 0.4008 0.001 -179.9714 -179.6241 0.4035 0.0068 179.9774 -179.4854 0.4853 0.0034 179.9758 -179.4827 0.4898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 318 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= 126934 LenC2= 19918 LenP2D= 60324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.89D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00343 0.00697 0.00868 0.00899 0.01126 0.01345 0.01397 0.01461 0.01491 0.01520 0.01559 0.01590 0.01682 0.01777 0.01860 0.01883 0.01918 0.02027 0.02097 0.02119 0.02128 0.02134 0.02140 0.02148 0.02150 0.02152 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02166 0.02190 0.02217 0.02656 0.02810 0.02867 0.04165 0.06252 0.06610 0.07166 0.07204 0.07293 0.07321 0.07344 0.07433 0.07697 0.07709 0.10425 0.13458 0.15017 0.15671 0.15901 0.15987 0.15991 0.15995 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16023 0.16027 0.16062 0.16156 0.16428 0.17404 0.17692 0.21741 0.21904 0.21999 0.22000 0.22015 0.22141 0.22531 0.22854 0.23109 0.23449 0.23492 0.23911 0.24540 0.24863 0.24968 0.24979 0.24995 0.25097 0.26321 0.30011 0.31346 0.31649 0.32890 0.33240 0.33468 0.34091 0.34108 0.34165 0.34188 0.34217 0.34221 0.34230 0.34277 0.34282 0.34420 0.34470 0.34494 0.34513 0.34568 0.34658 0.35248 0.35261 0.35264 0.35268 0.35270 0.35274 0.35293 0.35311 0.35383 0.35403 0.35576 0.36932 0.36991 0.41801 0.42129 0.42153 0.42170 0.42192 0.42272 0.42882 0.43036 0.43098 0.43743 0.45572 0.46008 0.46065 0.46198 0.46217 0.46460 0.46484 0.46488 0.46526 0.48758 0.54857 0.56654 0.88337 0.95004 RFO step: Lambda=-6.43402090D-08. 1 2 3 0.00218880 0.00000129 0.00000000 0.00000073 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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0.00027 0.00028 -0.00016 0.00016 -0.00028 -0.00010 -0.00001 -0.00002 0.00006 -0.00050 0.00017 -0.00057 0.00010 0.00107 0.00105 0.00105 0.00091 0.00089 0.00089 0.00100 0.00101 0.00102 0.00091 0.00092 0.00093 -0.00013 -0.00023 -0.00004 -0.00014 0.00011 0.00017 0.00002 0.00008 -0.00011 -0.00020 -0.00008 -0.00017 0.00009 0.00021 0.00005 0.00018 0.00001 0.00000 0.00011 0.00011 0.00003 0.00002 0.00012 0.00011 0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00003 -0.00010 -0.00010 0.00004 0.00006 0.00004 0.00006 0.00004 0.00004 0.00006 0.00006 -0.00005 -0.00007 -0.00004 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 2.40677 2.40677 2.71021 2.67422 2.79980 2.71021 2.67423 2.79980 2.72241 2.69712 2.72241 2.69711 2.85744 2.85744 2.08957 2.08957 2.62128 2.76179 2.62129 2.76179 2.83788 2.83787 2.09037 2.09124 2.08340 2.09037 2.09124 2.08340 2.68130 2.68332 2.68129 2.68332 2.08032 2.07954 2.09406 2.09406 2.08032 2.07954 2.66557 2.06381 2.66557 2.06381 2.66645 2.06933 2.66645 2.06933 2.67374 2.07041 2.67374 2.07042 2.67224 2.07077 2.67224 2.07077 2.06976 2.06976 1.86166 2.02711 2.11189 1.86166 2.02709 2.11190 1.90593 2.10364 2.19836 1.90593 2.10361 2.19837 2.00235 1.87900 1.91227 1.91232 1.87893 1.87528 2.25762 2.12662 1.89804 2.25766 2.12657 1.89805 1.92033 2.10511 2.25765 1.92032 2.10510 2.25767 2.17554 2.27160 1.83544 2.17556 2.27160 1.83544 1.94480 1.95150 1.91748 1.87898 1.90843 1.86014 1.94479 1.95150 1.91749 1.87898 1.90843 1.86014 2.07557 2.11084 2.09661 2.07558 2.11083 2.09661 1.89062 1.91426 1.95129 1.89273 1.91186 1.90221 1.95130 1.89062 1.91425 1.91186 1.90222 1.89273 2.08444 2.08330 2.11517 2.08443 2.08330 2.11517 2.08957 2.08796 2.10497 2.08956 2.08796 2.10498 2.10856 2.08050 2.09411 2.10856 2.08050 2.09411 2.10287 2.08388 2.09628 2.10287 2.08388 2.09629 2.08402 2.09989 2.09924 2.08402 2.09989 2.09924 0.07161 2.82933 2.48426 -1.04120 -0.07866 3.04942 -2.44823 0.67985 2.98511 0.92228 -1.18980 -0.99619 -3.05903 1.11208 0.07185 2.82955 2.48449 -1.04100 -0.07875 3.04935 -2.44829 0.67980 -1.18979 2.98511 0.92228 1.11206 -0.99622 -3.05904 3.06900 -0.03835 0.33732 -2.77003 2.77226 -0.38924 -0.82152 2.30016 3.06926 -0.03864 0.33761 -2.77028 2.77238 -0.38909 -0.82144 2.30029 -1.57538 1.61731 2.57420 -0.51630 0.53995 -2.55055 -1.57569 1.61704 0.53976 -2.55069 2.57400 -0.51645 -3.03998 0.11665 0.05578 -3.07077 -0.01496 3.08978 -3.11483 -0.01009 -3.04003 0.11659 0.05569 -3.07088 -0.01534 3.08998 -3.11518 -0.00986 1.08667 -1.01706 -3.07869 -2.07134 2.10812 0.04649 1.08670 -1.01702 -3.07865 -2.07129 2.10817 0.04654 3.12927 0.01277 0.00742 -3.10908 3.13848 -0.04268 -0.02326 3.07876 3.12928 0.01278 0.00739 -3.10910 3.13846 -0.04266 -0.02324 3.07883 0.01365 -3.13375 3.12968 -0.01771 0.01367 -3.13374 3.12969 -0.01771 0.01825 3.14095 -3.08339 0.03931 0.01825 3.14096 -3.08343 0.03928 -0.01868 3.13206 3.12876 -0.00368 -0.01867 3.13205 3.12878 -0.00368 0.00256 3.13501 -3.12001 0.01244 0.00254 3.13501 -3.12003 0.01243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.008346 0.002189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607459e-07 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 11 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 12 13 5 10 18 6 11 19 12 16 13 17 8 9 30 31 10 12 11 13 14 15 32 33 34 35 36 37 20 22 21 23 38 39 40 41 42 43 24 44 25 45 26 46 27 47 28 48 29 49 28 50 29 51 52 53 1.2737 1.2737 1.4341 1.4152 1.4816 1.4341 1.4152 1.4816 1.4407 1.4272 1.4407 1.4272 1.5121 1.5121 1.1057 1.1057 1.3871 1.4615 1.3871 1.4615 1.5017 1.5017 1.1062 1.1066 1.1025 1.1062 1.1066 1.1025 1.4189 1.4199 1.4189 1.4199 1.1009 1.1005 1.1081 1.1081 1.1009 1.1004 1.4106 1.0921 1.4106 1.0921 1.411 1.095 1.411 1.095 1.4149 1.0956 1.4149 1.0956 1.4141 1.0958 1.4141 1.0958 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 5 10 6 6 11 3 3 12 4 4 13 8 8 8 9 9 30 7 7 10 7 7 11 3 3 8 4 4 9 1 1 5 2 2 6 10 10 10 32 32 33 11 11 11 35 35 36 5 5 20 6 6 21 3 3 3 38 38 39 4 4 4 41 41 42 16 16 24 17 17 25 16 16 26 17 17 27 20 20 28 21 21 29 22 22 28 23 23 29 24 24 26 25 25 27 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 18 18 11 19 19 12 16 16 13 17 17 9 30 31 30 31 31 10 12 12 11 13 13 8 14 14 9 15 15 5 8 8 6 9 9 32 33 34 33 34 34 35 36 37 36 37 37 20 22 22 21 23 23 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 29 49 49 28 50 50 29 51 51 26 52 52 27 53 53 106.6662 116.1462 120.9948 106.666 116.1469 120.9951 109.2 120.5289 125.9624 109.2002 120.5291 125.962 114.7366 107.6458 109.5702 109.5635 107.6532 107.449 129.359 121.8393 108.7495 129.3539 121.8447 108.7492 110.0247 120.6132 129.3567 110.0255 120.6147 129.3544 124.6463 130.1544 105.1653 124.6447 130.1549 105.1653 111.4275 111.8125 109.8654 107.6574 109.3451 106.5774 111.4278 111.8131 109.8645 107.6577 109.3442 106.5782 118.9241 120.9389 120.1272 118.9238 120.9393 120.1271 108.3196 109.6831 111.8027 108.4451 109.54 108.9892 111.8026 108.3197 109.6835 109.54 108.989 108.4449 119.4283 119.3632 121.1924 119.4283 119.3632 121.1924 119.7231 119.6298 120.6077 119.7232 119.6299 120.6074 120.8127 119.2014 119.985 120.8127 119.2014 119.985 120.4856 119.3954 120.1101 120.4856 119.3954 120.1101 119.4049 120.3153 120.2777 119.4049 120.3154 120.2776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 10 10 18 18 5 5 18 18 5 5 5 10 10 10 11 11 19 19 6 6 19 19 6 6 6 11 11 11 3 3 16 16 3 3 12 12 4 4 17 17 4 4 13 13 9 9 30 30 31 31 8 8 30 30 31 31 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 3 3 3 8 8 8 4 4 4 9 9 9 5 5 22 22 5 5 20 20 6 6 23 23 6 6 21 21 16 16 44 44 17 17 45 45 16 16 46 46 17 17 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 5 5 5 5 10 10 10 10 18 18 18 18 18 18 6 6 6 6 11 11 11 11 19 19 19 19 19 19 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 12 16 12 16 8 14 8 14 38 39 40 38 39 40 13 17 13 17 9 15 9 15 41 42 43 41 42 43 1 8 1 8 20 22 20 22 2 9 2 9 21 23 21 23 10 12 10 12 10 12 11 13 11 13 11 13 3 14 3 14 1 5 1 5 4 15 4 15 2 6 2 6 32 33 34 32 33 34 35 36 37 35 36 37 24 44 24 44 26 46 26 46 25 45 25 45 27 47 27 47 28 48 28 48 29 49 29 49 28 50 28 50 29 51 29 51 26 52 26 52 27 53 27 53 24 52 24 52 25 53 25 4.1189 162.1345 142.3447 -59.6397 -4.5122 174.7211 -140.2742 38.9591 171.1039 52.9131 -68.1047 -57.0137 -175.2046 63.7777 4.1093 162.1248 142.3361 -59.6484 -4.5079 174.7229 -140.2713 38.9595 -68.107 171.1016 52.9107 63.7763 -57.0151 -175.206 175.845 -2.2168 19.3227 -158.7391 158.8387 -22.297 -47.06 131.8043 175.828 -2.2058 19.3055 -158.7282 158.8353 -22.3014 -47.0632 131.8 -90.2271 92.7093 147.5347 -29.5288 30.981 -146.0825 -90.1938 92.7412 30.9997 -146.0653 147.5539 -29.511 -174.1766 6.6768 3.1892 -175.9574 -0.8734 177.0404 -178.476 -0.5623 -174.1754 6.6807 3.1919 -175.952 -0.8505 177.033 -178.4542 -0.5707 62.2005 -58.3332 -176.456 -118.7311 120.7352 2.6124 62.206 -58.3285 -176.4521 -118.7286 120.7369 2.6133 179.3014 0.7446 0.4276 -178.1292 179.8149 -2.4555 -1.3344 176.3953 179.301 0.7439 0.4283 -178.1288 179.8155 -2.4561 -1.3348 176.3936 0.7815 -179.5508 179.3111 -1.0211 0.7811 -179.551 179.311 -1.0211 1.0442 179.9622 -176.6628 2.2552 1.0441 179.9619 -176.6617 2.2561 -1.0721 179.4508 179.2627 -0.2144 -1.0722 179.451 179.2625 -0.2143 0.1495 179.6268 -178.7608 0.7165 0.1499 179.6269 -178.7602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.2716999999997 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0.03323 0.03791 0.02384 -0.00072 0.02939 -0.02372 -0.01849 0.04164 -0.02036 0.05970 0.01406 0.00972 0.02148 0.01893 0.00310 -0.01531 0.02117 0.03936 -0.02060 0.01593 -0.01534 -0.00966 0.00311 0.00190 0.01271 0.02530 0.05434 -0.06874 -0.01643 -0.06970 0.00398 0.08620 -0.02363 -0.01637 0.01214 0.02438 -0.00703 -0.02609 -0.00459 -0.01553 0.03129 -0.02372 0.02026 0.01230 0.04476 -0.01886 -0.03836 -0.02685 0.03455 -0.01109 -0.00899 -0.01290 -0.05091 0.00035 0.02246 -0.03631 0.04240 0.02445 -0.00485 0.03109 -0.03639 0.00063 -0.02711 0.01528 -0.03761 0.01554 0.07914 -0.01440 0.10532 0.07766 -0.02368 -0.03940 -0.00331 0.04804 0.01194 0.01649 0.02522 0.04033 -0.00363 -0.00984 -0.02141 -0.01686 0.01548 -0.01998 -0.00408 -0.00834 0.00190 -0.01735 -0.00378 -0.01446 -0.02407 -0.03789 -0.00799 -0.00418 0.02194 0.08273 -0.12363 -0.09125 0.01186 -0.00586 -0.01497 0.03572 -0.06932 -0.07343 0.05052 -0.03329 0.01026 0.01598 0.01182 -0.01950 -0.06280 0.01810 -0.01881 0.05982 0.03230 -0.03069 -0.04314 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0.01131 -0.02224 0.03502 -0.06443 -0.05956 -0.00808 -0.00306 0.00686 0.00951 0.01681 -0.03019 0.00574 0.00707 -0.03559 -0.02702 -0.01207 -0.00534 -0.02768 -0.02325 -0.00269 0.00810 0.01913 0.00511 0.01248 -0.00339 -0.00759 -0.00387 -0.02125 0.02311 -0.13267 -0.13800 0.02667 0.00747 -0.00612 -0.01210 0.01160 0.00007 -0.00001 0.00048 -0.00090 -0.00290 -0.00975 -0.01425 -0.01143 0.00725 -0.00497 0.00229 0.00525 -0.00198 0.00253 -0.01394 -0.01204 -0.00206 -0.00722 -0.06843 -0.08759 0.01551 0.03699 0.35229 -0.33933 -0.18770 0.20402 -0.11438 0.13579 -0.16181 0.05939 -0.28550 0.40943 0.07723 0.38688 -0.16068 0.13871 -0.12785 0.18986 0.14706 -0.06216 0.15229 -0.35138 0.13750 0.19546 0.15752 -0.05909 0.23885 0.26340 -0.10758 0.15804 -0.40729 0.50885 -0.15589 0.00216 -0.25047 0.01394 0.04667 -0.05474 -0.05949 0.19026 -0.32494 -0.36895 -0.22869 0.30885 -0.30538 -0.27954 0.49537 0.40307 0.14056 -0.04646 0.46215 -0.11455 -0.26448 0.69823 -0.42692 0.66870 0.20556 -0.12927 0.23057 -0.10157 -0.07636 0.00259 -0.10606 0.02040 0.11553 0.12981 -0.39450 0.52737 0.39778 -0.28282 1.46999 1.53753 0.83227 -0.65995 -0.52412 -0.95745 0.23904 0.99431 -0.31620 -0.07251 0.19042 0.25293 -0.26423 -0.40207 0.01746 -0.47233 0.40930 -0.30451 0.40854 0.31075 0.31243 0.15074 0.03102 0.17252 0.43170 -0.23568 0.13933 -0.01360 -0.33149 0.14913 0.34526 -0.48630 0.15992 0.45956 -0.46494 0.41390 -0.31542 -0.49037 0.48337 -0.79658 -1.05008 -0.10681 1.06465 -1.07278 1.67920 2.08317 0.24228 0.40790 -1.17043 0.42542 -0.31740 0.09468 0.31302 0.61621 0.17080 -0.16225 -0.31662 -0.29611 0.60521 -0.21276 0.04633 0.14857 -0.08334 -0.28701 0.38783 -0.02669 0.08944 -0.24500 -0.37731 0.10580 0.05231 -0.41389 0.45652 0.14676 -0.02569 -0.56939 0.20186 -0.13289 0.30589 0.30465 -0.24216 0.54049 -0.45144 -0.18932 -0.03875 0.13678 -0.06272 0.12731 -0.24007 0.63261 0.55569 0.25171 0.32269 -0.27593 0.07100 -0.56099 0.30009 -0.10999 -1.99754 2.16787 0.23888 -0.03386 -0.48744 -0.51410 -0.01222 0.35630 0.32791 0.06398 0.38220 -0.73118 0.62905 2.11130 1.92378 -0.28074 0.56005 -0.18072 0.27344 0.19213 -0.29834 0.46314 -1.41729 1.47530 -0.61199 0.30749 -0.05971 0.05457 -0.04787 -0.04551 0.00173 -0.00093 -0.06154 -0.06554 0.06963 -0.09117 -0.03842 0.02865 -0.05988 -0.01609 -0.00287 0.00665 0.00596 0.01098 0.00894 0.00006 0.00221 -0.00823 -0.02182 -0.02380 -0.01285 -0.03253 -0.03408 -0.01268 0.01274 0.00338 -0.00210 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.0005 -0.0003 -2.3117 2.3117 -153.8711 -151.6933 -168.5019 -19.6827 0.0001 -0.0007 4.1510 6.3288 -10.4798 -19.6827 0.0001 -0.0007 0.0203 0.0037 29.4650 0.0028 0.0064 -80.0033 0.0013 -0.0020 -20.6500 -21.0888 -14565.0444 -2585.2108 -1395.5481 -64.5447 0.0047 -34.0320 -0.0046 0.0150 -0.0035 -2854.9348 -3029.7196 -649.7543 -0.0116 -0.0051 44.9770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2716999999997 AuxInfo=1/0/N:14,15,18,19,28,29,24,26,25,27,20,22,21,23,7,10,11,16,17,8,9,12,13,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:53O1O1NNNNCC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s3s8;s4s9;s1s5s8;s2s6s9;s10;s11;s5;s6;s3;s4;s16;s17;s16;s17;s20;s21;s22;s23;s24s26;s25s27;s7;s7;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4416314 0.0704470 0.0643803 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= 309 309 309 309 310 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 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= 126934 LenC2= 19435 LenP2D= 58957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.05D-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= 308 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1257.92426643523 -1257.50350232342 0.420764111806 -1258.38988215284 -0.886379829417 -1258.52948821299 -0.139606060156 -1258.57619998270 -0.046711769710 -1258.58517578684 -0.008975804137 -1258.58587398920 -0.000698202358 -1258.58594002318 -0.000066033978 -1258.58594953605 -0.000009512873 -1258.58608896102 -0.000139424973 -1258.58610307325 -0.000014112225 -1258.58609604260 0.000007030642 -1258.58610423505 -0.000008192445 -1258.58610455583 -0.000000320780 -1258.58610455946 -0.000000003630 -1258.58610455974 -0.000000000280 -1258.58610455983 -0.000000000091 -1258.58610455984 -0.000000000010 -1258.58610456 18 1.254232290771e+03 -8.276663633185e+03 3.091396521725e+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. 1.82936526e-04 -1.19564159e-04 -9.09483809e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009195014 0.078589215 -0.005748656 -0.009175305 -0.078750760 -0.005734656 0.026557635 -0.015567220 0.007633872 -0.026580221 0.015515415 0.007615829 0.002233253 0.010225811 -0.015292364 -0.002221269 -0.010148414 -0.015308465 0.000013782 0.000017410 0.015511706 0.020369979 0.024506042 -0.016153647 -0.020370756 -0.024507797 -0.016164503 -0.016377293 -0.036002747 0.007863171 0.016434920 0.036041104 0.007946512 -0.035224845 -0.044480329 0.027504587 0.035241953 0.044667172 0.027525135 0.005726637 -0.005472060 -0.002655053 -0.005689692 0.005403408 -0.002812741 -0.012464048 -0.009653548 0.003693079 0.012313847 0.009816152 0.003675563 -0.005674661 -0.007319140 -0.007077870 0.005668780 0.007308453 -0.007085707 -0.008824347 0.018140017 -0.007102019 0.008859230 -0.018224645 -0.007089268 0.008449220 -0.015325168 0.003788130 -0.008469983 0.015216744 0.003744642 0.000845838 0.003341569 -0.000202823 -0.000846632 -0.003407836 -0.000240020 0.004546230 -0.003196783 -0.000622654 -0.004444520 0.003270440 -0.000564248 0.015733725 0.004579020 -0.005471004 -0.015772875 -0.004533000 -0.005465987 0.001933827 0.008290611 0.001589475 -0.001948371 -0.008302617 0.001602049 0.005500112 -0.006097259 0.001779077 -0.004733305 -0.005384163 -0.003606731 -0.003934506 0.004708334 -0.000704046 -0.005552720 0.006127296 0.001809941 0.004704462 0.005349904 -0.003548180 0.003956216 -0.004712246 -0.000675885 0.000375717 -0.004153558 0.003230454 0.006050108 0.005399630 0.001977385 -0.007194318 -0.000919076 -0.006195494 0.007193796 0.000919229 -0.006194960 -0.000376033 0.004152531 0.003232388 -0.006050962 -0.005399322 0.001976604 -0.006954802 -0.000472933 0.004034909 0.006949738 0.000464122 0.004025938 -0.004739128 -0.004092653 0.003534853 0.004741945 0.004111599 0.003550079 -0.000334514 0.005918824 -0.001572238 0.000342024 -0.005900291 -0.001563153 0.004257691 -0.004669490 0.000274810 -0.004227081 0.004634858 0.000267454 0.006109639 0.001792356 -0.002263529 -0.006123130 -0.001814209 -0.002271740 0.078750760 0.014593054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.62596983338 -1258.62598683125 -0.000016997864 -1258.62598662276 0.000000208490 -1258.62598690580 -0.000000283044 -1258.62598691225 -0.000000006450 -1258.62598691694 -0.000000004694 -1258.62598691729 -0.000000000343 -1258.62598691731 -0.000000000019 -1258.62598692 8 1.252399166636e+03 -8.167404586485e+03 3.037793875976e+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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.722504 -18.722477 -14.072895 -14.072874 -14.066589 -14.066564 -9.986913 -9.986887 -9.954320 -9.954303 -9.953310 -9.953283 -9.943517 -9.943500 -9.910309 -9.910293 -9.909977 -9.909961 -9.907376 -9.907361 -9.905365 -9.905351 -9.904160 -9.904145 -9.903922 -9.903892 -9.903647 -9.896839 -9.896783 -0.972942 -0.972651 -0.913777 -0.913729 -0.811662 -0.810688 -0.764485 -0.764361 -0.754241 -0.737547 -0.688241 -0.685429 -0.679785 -0.678182 -0.674944 -0.641300 -0.634483 -0.629853 -0.610012 -0.565310 -0.559272 -0.559128 -0.551296 -0.527587 -0.512272 -0.507694 -0.502667 -0.482795 -0.469852 -0.449877 -0.448135 -0.439806 -0.435251 -0.429656 -0.425262 -0.402784 -0.402182 -0.393797 -0.392987 -0.391460 -0.387871 -0.382464 -0.379164 -0.376266 -0.375572 -0.373798 -0.369209 -0.366873 -0.364696 -0.358966 -0.355792 -0.350818 -0.345092 -0.339124 -0.333225 -0.324680 -0.323171 -0.319891 -0.317987 -0.310585 -0.306010 -0.305702 -0.283696 -0.283402 -0.254575 -0.252571 -0.228774 -0.228673 -0.206870 -0.203710 -0.198077 -0.196053 -0.176485 -0.174507 -0.056277 -0.054973 -0.038798 -0.038740 -0.028720 -0.024128 0.035790 0.046679 0.058177 0.062540 0.082668 0.082848 0.090120 0.090974 0.092586 0.093555 0.103073 0.103833 0.106819 0.108767 0.125786 0.126651 0.131424 0.133787 0.133942 0.135323 0.138145 0.138158 0.140910 0.143125 0.153661 0.159691 0.160850 0.162651 0.163748 0.167298 0.169445 0.172856 0.175067 0.184481 0.189368 0.191122 0.196399 0.198524 0.208303 0.213039 0.216536 0.219832 0.220232 0.225666 0.230428 0.236980 0.237093 0.238104 0.247950 0.249592 0.267188 0.269122 0.279423 0.279851 0.280609 0.284043 0.285530 0.289865 0.290654 0.295049 0.298728 0.306594 0.312426 0.328731 0.330097 0.331991 0.336888 0.341962 0.343038 0.343441 0.353132 0.353196 0.353645 0.360656 0.362616 0.363626 0.370087 0.372956 0.383860 0.384231 0.384491 0.389927 0.393309 0.393574 0.398712 0.399284 0.406830 0.410232 0.418705 0.422638 0.423907 0.428595 0.434812 0.435238 0.447234 0.450172 0.456187 0.461570 0.466491 0.470436 0.479668 0.480159 0.485102 0.501587 0.506980 0.509144 0.513473 0.518720 0.525819 0.542332 0.562949 0.565364 0.570549 0.576749 0.583651 0.587708 0.591748 0.610994 0.616845 0.622642 0.628641 0.629772 0.641374 0.649773 0.656809 0.658031 0.665114 0.670557 0.699721 0.703952 0.716330 0.723889 0.733984 0.748256 0.758189 0.774283 0.781149 0.799019 0.823392 0.833140 0.851799 0.859129 0.867964 0.877815 0.890283 0.903609 0.903916 0.911509 0.919412 0.929789 0.935508 0.940749 0.944791 0.954107 0.969119 0.974707 0.975883 0.978648 0.993971 1.011363 1.014095 1.030211 1.035826 1.037043 1.053103 1.053421 1.070012 1.087889 1.089744 1.110283 1.116574 1.122693 1.123560 1.128925 1.131537 1.142656 1.146121 1.177588 1.178322 1.181054 1.188182 1.203579 1.229641 1.255318 1.263382 1.285709 1.288902 1.311503 1.319632 1.325928 1.346238 1.409865 1.452332 1.462347 1.498568 1.507597 1.544593 1.561632 1.759081 1.765818 22.292575 22.304292 22.367878 22.444217 22.535360 22.540118 22.540989 22.545830 22.556894 22.557278 22.563378 22.603345 22.630727 22.631922 22.633622 22.645908 22.672166 22.677642 22.681349 22.732319 22.769358 22.769519 22.780359 31.495551 31.501741 31.540075 31.541817 41.597888 41.600924 29.117582 29.117583 22.047159 22.047160 22.045146 22.045148 15.955369 15.956119 15.956461 15.956467 15.955005 15.955621 15.956824 15.956824 15.955038 15.955041 15.955687 15.955685 15.955880 15.955880 15.956210 15.956210 15.954572 15.954573 15.953731 15.952437 15.956115 15.955097 15.955101 1.920231 1.922764 2.559412 2.557805 1.805154 1.823088 1.663457 1.660566 1.607387 1.618933 1.549596 1.574139 1.564590 1.611793 1.557310 1.619500 1.628833 1.713822 1.674351 1.563750 1.568043 1.550094 1.580001 1.606976 1.597814 1.452029 1.451468 1.370484 1.470647 1.339266 1.266094 1.317431 1.325834 1.160947 1.250453 1.387607 1.385264 1.259985 1.191625 1.239226 1.343430 1.164127 1.290005 1.188102 1.174016 1.375817 1.189936 1.225395 1.340514 1.259707 1.769284 1.432609 1.182942 2.214374 1.417002 1.207930 1.239157 1.383198 1.315113 1.553816 1.377212 1.382619 1.693185 1.707505 1.328316 1.320930 1.159186 1.155147 1.438942 1.933977 2.323104 1.837851 1.938119 1.973525 1.716967 1.724597 1.399351 1.399562 1.681828 1.726312 1.981596 2.011385 2.345024 2.406554 1.235518 1.453131 1.391490 1.548573 1.497089 1.549331 1.589125 1.603618 1.264444 1.038672 1.167838 1.187071 1.157873 1.099781 1.141590 1.162397 1.242244 1.226502 1.310377 1.148483 1.413059 1.308431 1.446712 1.375680 1.313542 1.484001 1.446552 1.303132 1.685012 1.515022 1.358274 1.836588 1.402014 1.661447 1.357909 1.172986 1.351816 1.164454 1.303527 1.434887 1.702134 1.325719 1.723678 1.502237 1.636050 1.168682 1.413069 1.451904 1.437969 1.423865 1.877764 1.355894 1.606961 1.580756 1.551850 1.798272 1.710539 1.766334 2.274098 1.411452 1.689739 2.081083 1.886712 1.772508 1.640445 1.564772 1.981666 1.993756 1.711192 1.809521 1.742172 1.787987 1.732498 1.573648 2.121945 1.555449 1.598775 2.177308 1.985472 2.115276 1.880132 1.716252 1.709131 1.849386 1.729748 1.853353 1.880921 1.574827 1.949538 1.712828 1.951647 2.186930 2.864772 2.146872 2.404520 1.809443 2.549439 2.036018 1.949166 2.254973 2.544015 1.654566 2.168693 2.375009 1.688058 1.916014 2.795795 1.927453 2.155121 2.164484 2.392452 2.067068 2.777128 1.823731 2.815774 3.239256 2.364419 2.120286 2.227993 2.139483 1.995577 1.976810 2.091162 2.139450 2.911283 2.502699 2.346231 2.475799 2.132802 2.382683 2.435098 2.612319 2.436719 2.381290 2.522004 2.619794 2.590120 2.834507 2.680565 2.497661 2.806088 2.853178 2.939841 2.893863 2.855574 2.919318 2.786038 2.853611 2.872521 2.898486 2.936953 2.876740 2.896715 2.951839 2.753567 3.014728 2.951991 2.929017 2.977850 2.879021 2.814476 2.798104 2.718984 2.656693 2.736322 2.680164 2.745716 2.970727 2.690929 2.629448 2.709737 2.746710 2.679421 2.990075 2.657555 2.558726 2.573257 2.668066 3.101858 2.676681 2.669407 2.787781 2.784253 2.694053 2.745582 2.722805 2.710205 2.936810 3.822089 3.643568 3.340906 3.583608 4.145848 4.170683 5.239948 5.233723 57.408877 57.408298 57.412804 57.408350 57.405487 57.404064 57.396642 57.400743 57.405919 57.405391 57.406676 57.408656 57.392625 57.392197 57.394720 57.387797 57.395190 57.396263 57.393893 57.391789 57.381854 57.381386 57.398618 80.088140 80.086076 80.053802 80.055184 105.842026 105.842300 1.252399166636D+03 PT12329.200S 2017-06-29T13:23:04.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13238 0.85929 0.96332 0.84610 1.20845 1.06562 1.15167 0.41028 0.20202 0.40464 1.13238 0.85929 0.96331 0.84605 1.20847 1.06569 1.15166 0.41025 0.20197 0.40460 1.15919 0.83096 0.82448 0.76015 1.12860 0.88622 1.04884 0.23910 0.05461 0.18360 1.15919 0.83096 0.82449 0.76014 1.12859 0.88619 1.04886 0.23907 0.05464 0.18358 1.15913 0.83097 0.82098 0.73897 1.02712 0.88822 1.17553 0.18561 0.04595 0.36775 1.15913 0.83097 0.82098 0.73892 1.02714 0.88821 1.17555 0.18556 0.04600 0.36776 1.17411 0.81415 0.71877 0.72124 0.88141 0.95056 0.90823 0.08471 0.22253 0.17021 1.17422 0.81386 0.74140 0.41194 0.87638 0.90614 0.86319 0.08274 -0.07540 0.12193 1.17422 0.81386 0.74139 0.41200 0.87638 0.90612 0.86319 0.08279 -0.07544 0.12194 1.17432 0.81390 0.76041 0.33238 0.81258 0.96950 0.81234 -0.03311 -0.02989 0.11833 1.17432 0.81390 0.76040 0.33250 0.81259 0.96947 0.81234 -0.03315 -0.02991 0.11835 1.17438 0.81384 0.78545 0.19056 0.84185 0.89288 0.81719 0.16454 0.11289 0.14858 1.17438 0.81384 0.78545 0.19046 0.84188 0.89290 0.81720 0.16452 0.11291 0.14857 1.17413 0.81430 0.72595 0.69443 0.93831 0.88777 0.93649 0.19149 0.18041 0.22997 1.17413 0.81430 0.72595 0.69445 0.93833 0.88773 0.93647 0.19150 0.18042 0.22996 1.17432 0.81407 0.76697 0.26913 0.82476 0.94795 0.83254 -0.11539 -0.13024 0.15516 1.17432 0.81407 0.76697 0.26910 0.82478 0.94797 0.83254 -0.11536 -0.13023 0.15513 1.17419 0.81435 0.73348 0.71951 0.97753 0.88868 0.85013 0.23818 0.15334 0.13650 1.17419 0.81435 0.73348 0.71952 0.97753 0.88867 0.85014 0.23818 0.15334 0.13650 1.17430 0.81407 0.75200 0.53297 0.94898 0.91411 0.78593 0.11542 0.12791 0.19901 1.17430 0.81407 0.75200 0.53293 0.94899 0.91415 0.78597 0.11544 0.12792 0.19899 1.17429 0.81407 0.74877 0.52241 0.90829 0.93232 0.81334 0.04348 0.20455 0.24138 1.17429 0.81407 0.74877 0.52251 0.90822 0.93230 0.81330 0.04350 0.20457 0.24142 1.17438 0.81409 0.75573 0.52010 0.91269 0.93214 0.77954 -0.02616 0.14409 0.22493 1.17438 0.81409 0.75573 0.52007 0.91271 0.93213 0.77957 -0.02619 0.14408 0.22491 1.17438 0.81411 0.75518 0.51482 0.92368 0.92088 0.78125 0.09256 0.04449 0.20748 1.17438 0.81411 0.75518 0.51487 0.92363 0.92087 0.78123 0.09256 0.04448 0.20749 1.17436 0.81415 0.75439 0.51531 0.93075 0.90780 0.79215 0.13657 0.00227 0.22590 1.17436 0.81415 0.75440 0.51527 0.93078 0.90781 0.79217 0.13655 0.00227 0.22590 0.51286 0.25736 0.51288 0.25735 0.51238 0.25761 0.51128 0.23951 0.51006 0.22457 0.51242 0.25753 0.51123 0.23961 0.51008 0.22453 0.51393 0.23810 0.51226 0.21658 0.51492 0.24068 0.51492 0.24068 0.51393 0.23810 0.51226 0.21658 0.51195 0.19547 0.51195 0.19546 0.51926 0.21720 0.51928 0.21719 0.52002 0.24706 0.52001 0.24709 0.52059 0.24705 0.52056 0.24711 0.52053 0.24669 0.52054 0.24666 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 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 H H H H H H 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0.33010 0.33199 0.33689 0.34196 0.34304 0.34344 0.35313 0.35320 0.35365 0.36066 0.36262 0.36363 0.37009 0.37296 0.38386 0.38423 0.38449 0.38993 0.39331 0.39357 0.39871 0.39928 0.40683 0.41023 0.41870 0.42264 0.42391 0.42859 0.43481 0.43524 0.44723 0.45017 0.45619 0.46157 0.46649 0.47044 0.47967 0.48016 0.48510 0.50159 0.50698 0.50914 0.51347 0.51872 0.52582 0.54233 0.56295 0.56536 0.57055 0.57675 0.58365 0.58771 0.59175 0.61099 0.61684 0.62264 0.62864 0.62977 0.64137 0.64977 0.65681 0.65803 0.66511 0.67056 0.69972 0.70395 0.71633 0.72389 0.73398 0.74826 0.75819 0.77428 0.78115 0.79902 0.82339 0.83314 0.85180 0.85913 0.86796 0.87782 0.89028 0.90361 0.90392 0.91151 0.91941 0.92979 0.93551 0.94075 0.94479 0.95411 0.96912 0.97471 0.97588 0.97865 0.99397 1.01136 1.01409 1.03021 1.03583 1.03704 1.05310 1.05342 1.07001 1.08789 1.08974 1.11028 1.11657 1.12269 1.12356 1.12893 1.13154 1.14266 1.14612 1.17759 1.17832 1.18105 1.18818 1.20358 1.22964 1.25532 1.26338 1.28571 1.28890 1.31150 1.31963 1.32593 1.34624 1.40986 1.45233 1.46235 1.49857 1.50760 1.54459 1.56163 1.75908 1.76582 22.29257 22.30429 22.36788 22.44422 22.53536 22.54012 22.54099 22.54583 22.55689 22.55728 22.56338 22.60335 22.63073 22.63192 22.63362 22.64591 22.67217 22.67764 22.68135 22.73232 22.76936 22.76952 22.78036 31.49555 31.50174 31.54008 31.54182 41.59789 41.60092 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72250 -18.72248 -14.07290 -14.07287 -14.06659 -14.06656 -9.98691 -9.98689 -9.95432 -9.95430 -9.95331 -9.95328 -9.94352 -9.94350 -9.91031 -9.91029 -9.90998 -9.90996 -9.90738 -9.90736 -9.90537 -9.90535 -9.90416 -9.90415 -9.90392 -9.90389 -9.90365 -9.89684 -9.89678 -0.97294 -0.97265 -0.91378 -0.91373 -0.81166 -0.81069 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0.94485 0.81038 -0.08203 -0.01543 0.15098 1.17442 0.81394 0.76316 0.37160 0.79454 0.94484 0.81036 -0.08206 -0.01538 0.15095 1.17450 0.81389 0.78491 0.23627 0.84652 0.87238 0.78392 0.15483 0.08837 0.15507 1.17450 0.81389 0.78491 0.23629 0.84656 0.87233 0.78392 0.15485 0.08843 0.15506 1.17414 0.81430 0.72101 0.72633 0.94384 0.87657 0.93236 0.22909 0.17251 0.21800 1.17414 0.81430 0.72100 0.72638 0.94385 0.87659 0.93235 0.22903 0.17255 0.21801 1.17437 0.81410 0.76469 0.32403 0.80974 0.94009 0.82886 -0.13142 -0.12676 0.16400 1.17437 0.81410 0.76469 0.32403 0.80971 0.94012 0.82886 -0.13141 -0.12676 0.16400 1.17424 0.81434 0.73421 0.72709 0.96913 0.90687 0.81604 0.22950 0.16794 0.12361 1.17424 0.81434 0.73421 0.72708 0.96915 0.90687 0.81602 0.22951 0.16794 0.12360 1.17437 0.81407 0.75413 0.54856 0.94409 0.90507 0.76992 0.09751 0.13250 0.22211 1.17437 0.81407 0.75414 0.54855 0.94407 0.90509 0.76992 0.09743 0.13257 0.22212 1.17435 0.81410 0.74972 0.53569 0.91028 0.92030 0.79518 0.03195 0.20813 0.24331 1.17435 0.81410 0.74972 0.53568 0.91029 0.92029 0.79517 0.03197 0.20810 0.24331 1.17442 0.81414 0.75587 0.52929 0.91271 0.92256 0.76809 -0.03544 0.13636 0.23675 1.17442 0.81414 0.75587 0.52929 0.91271 0.92255 0.76809 -0.03539 0.13631 0.23676 1.17442 0.81415 0.75511 0.52658 0.92318 0.90952 0.77160 0.06583 0.04853 0.22454 1.17442 0.81415 0.75511 0.52658 0.92316 0.90953 0.77160 0.06574 0.04861 0.22455 1.17441 0.81419 0.75412 0.53386 0.93503 0.89398 0.77728 0.13436 0.01072 0.22483 1.17441 0.81419 0.75412 0.53386 0.93504 0.89398 0.77728 0.13440 0.01068 0.22483 0.50790 0.25231 0.50790 0.25230 0.50665 0.25406 0.50748 0.25744 0.49930 0.18529 0.50665 0.25408 0.50748 0.25747 0.49928 0.18520 0.51099 0.23956 0.51074 0.22023 0.50909 0.25171 0.50909 0.25172 0.51099 0.23956 0.51074 0.22024 0.50990 0.20956 0.50990 0.20956 0.51402 0.22443 0.51402 0.22444 0.51572 0.25749 0.51572 0.25749 0.51603 0.25729 0.51603 0.25729 0.51572 0.25515 0.51573 0.25515 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 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.291905 -0.291866 -0.125803 -0.125809 -0.270014 -0.270025 -0.650464 0.097219 0.097213 0.273606 0.273627 0.089350 0.089261 -0.808148 -0.808206 0.438298 0.438294 -0.662973 -0.662960 -0.362335 -0.362330 -0.383004 -0.382982 -0.214739 -0.214740 -0.213462 -0.213453 -0.252776 -0.252780 0.239783 0.239800 0.239289 0.235073 0.315413 0.239266 0.235046 0.315523 0.249450 0.269033 0.239200 0.239190 0.249450 0.269018 0.280544 0.280537 0.261550 0.261543 0.226792 0.226787 0.226685 0.226680 0.229129 0.229125 0.00000 1.71992182e-03 -2.37316621e-04 -1.53339599e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0044 -0.0006 -3.8975 3.8975 -150.5411 -154.7982 -172.9840 -21.7310 0.0024 -0.0007 8.9000 4.6429 -13.5429 -21.7310 0.0024 -0.0007 0.1090 -0.0236 -21.3624 0.0493 0.0136 -62.7184 0.0180 -0.0046 -39.8435 -28.0366 -16311.4130 -2467.4777 -844.1033 -117.3672 0.0200 -166.1699 0.1498 0.0117 0.1752 -3241.9396 -3514.4360 -567.1762 0.0995 -0.0166 -57.8091 0 -1258.6259869 9.799E-9 1.616E-5 6.6169131,3.4519086,-10.0688217,-16.1564351,0.0017768,-0.0005499 C01[X(C23H24N4O2)] 0.0017199 -0.0002373 -1.533396 @ 0.000000312 -0.000039146 -0.000009933 0.000025127 0.000034396 -0.000031552 -0.000019597 -0.000023369 -0.000009615 0.000016176 0.000020187 -0.000004754 -0.000041142 -0.000002125 -0.000016443 0.000046222 0.000006124 -0.000034052 0.000002956 0.000003754 -0.000006848 -0.000032760 -0.000030651 0.000023201 0.000035108 0.000017720 0.000007657 0.000038046 0.000008189 -0.000014424 -0.000033960 0.000005859 -0.000023568 0.000019246 0.000068237 -0.000005171 -0.000041819 -0.000076486 0.000052396 -0.000014565 -0.000001369 0.000000772 0.000002171 0.000005204 0.000008651 0.000033176 0.000008735 0.000006393 -0.000029550 -0.000008142 0.000005529 0.000004550 0.000011231 0.000026469 -0.000005095 -0.000012174 0.000028978 -0.000013887 -0.000004111 0.000010067 0.000012921 0.000005098 0.000009913 -0.000003514 0.000000061 0.000001918 0.000005870 0.000000303 0.000002604 -0.000000349 0.000001741 0.000001806 0.000000846 -0.000002247 0.000001711 -0.000005933 -0.000001136 0.000004808 0.000006253 0.000000804 0.000004282 0.000011722 0.000005718 -0.000007402 -0.000012243 -0.000006150 -0.000007600 0.000004577 0.000003012 0.000013375 -0.000007379 -0.000002321 0.000002186 0.000000128 0.000000367 0.000005534 0.000003723 -0.000008858 0.000000492 -0.000003759 0.000008948 -0.000003334 -0.000005725 0.000001340 0.000003845 -0.000003047 0.000008148 0.000000640 0.000005085 -0.000006833 -0.000009306 -0.000000754 -0.000002782 -0.000005627 -0.000000884 0.000001338 -0.000003386 -0.000003641 0.000001768 -0.000007669 0.000003951 -0.000001680 -0.000008150 0.000001310 0.000002951 -0.000005632 -0.000002148 -0.000002703 -0.000001274 -0.000000419 0.000003693 -0.000005032 0.000000736 -0.000004021 -0.000005065 0.000007887 0.000000377 0.000001934 -0.000005537 0.000001061 -0.000000885 -0.000001299 0.000004820 -0.000000454 0.000001218 -0.000005076 -0.000000485 0.000002651 -0.000001059 -0.000001309 -0.000002742 0.000001361 -0.000001392 0.000001459 0.000003386 0.000002643 -0.000001679 -0.000003493 0.000002561 364.2716999999997 AuxInfo=1/0/N:14,15,18,19,28,29,24,26,25,27,20,22,21,23,7,10,11,16,17,8,9,12,13,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:53O1O1NNNNCC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s3s8;s4s9;s1s5s8;s2s6s9;s10;s11;s5;s6;s3;s4;s16;s17;s16;s17;s20;s21;s22;s23;s24s26;s25s27;s7;s7;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000096229 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2716999999997 0 1 AuxInfo=1/0/N:14,15,18,19,28,29,24,26,25,27,20,22,21,23,7,10,11,16,17,8,9,12,13,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:53O1O1NNNNCC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s3s8;s4s9;s1s5s8;s2s6s9;s10;s11;s5;s6;s3;s4;s16;s17;s16;s17;s20;s21;s22;s23;s24s26;s25s27;s7;s7;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6942.inp" -scrdir="/scratch/" chk=000096229-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 000096229 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000082 0.000016 0.058471 0.019055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.351809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2618.5855759466 338 792 338 103 103 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 C23H24N4O2 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 0 364.2716999999997 AuxInfo=1/0/N:14,15,18,19,28,29,24,26,25,27,20,22,21,23,7,10,11,16,17,8,9,12,13,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:53O1O1NNNNCC3C3C3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s3s8;s4s9;s1s5s8;s2s6s9;s10;s11;s5;s6;s3;s4;s16;s17;s16;s17;s20;s21;s22;s23;s24s26;s25s27;s7;s7;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4416314 0.0704470 0.0643803 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= 126934 LenC2= 19435 LenP2D= 58957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.05D-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= 308 308 308 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1257.99780124663 -1257.05539548460 0.942405762029 -1258.13134553114 -1.075950046537 -1258.59294011236 -0.461594581217 -1258.61129033466 -0.018350222305 -1258.62476630146 -0.013475966803 -1258.62566703037 -0.000900728906 -1258.62582000292 -0.000152972546 -1258.62583411174 -0.000014108819 -1258.62596854399 -0.000134432257 -1258.62597695658 -0.000008412586 -1258.62596796018 0.000008996398 -1258.62598121531 -0.000013255132 -1258.62598182913 -0.000000613812 -1258.62598184092 -0.000000011795 -1258.62598184122 -0.000000000302 -1258.62598184122 0.000000000006 -1258.62598184128 -0.000000000066 -1258.62598184 18 1.252399188606e+03 -8.167404633195e+03 3.037793886801e+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= 660000000 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= 2.42D-14 1.00D-09 XBig12= 7.63D+02 1.06D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 3.63D+02 2.76D+00. 159 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 1.21D+00 8.23D-02. 159 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 6.21D-04 1.37D-03. 104 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 7.82D-08 1.55D-05. 12 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 5.68D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 2.20D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 755 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.189 13.180 297.902 0.007 0.014 165.535 655.968 -14.955 693.853 0.016 0.035 293.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12685.400S 2017-06-29T14:16:28.000+02:00 -18.72251 -18.72248 -14.07289 -14.07287 -14.06659 -14.06656 -9.98691 -9.98689 -9.95432 -9.95430 -9.95331 -9.95328 -9.94352 -9.94350 -9.91031 -9.91029 -9.90998 -9.90996 -9.90738 -9.90736 -9.90537 -9.90535 -9.90416 -9.90415 -9.90392 -9.90389 -9.90365 -9.89684 -9.89678 -0.97294 -0.97265 -0.91378 -0.91373 -0.81166 -0.81069 -0.76448 -0.76436 -0.75424 -0.73755 -0.68824 -0.68543 -0.67978 -0.67818 -0.67494 -0.64130 -0.63448 -0.62985 -0.61001 -0.56531 -0.55927 -0.55913 -0.55130 -0.52759 -0.51227 -0.50769 -0.50267 -0.48280 -0.46985 -0.44988 -0.44814 -0.43981 -0.43525 -0.42966 -0.42526 -0.40278 -0.40218 -0.39380 -0.39299 -0.39146 -0.38787 -0.38246 -0.37916 -0.37627 -0.37557 -0.37380 -0.36921 -0.36687 -0.36470 -0.35897 -0.35579 -0.35082 -0.34509 -0.33912 -0.33323 -0.32468 -0.32317 -0.31989 -0.31799 -0.31059 -0.30601 -0.30570 -0.28370 -0.28340 -0.25457 -0.25257 -0.22877 -0.22867 -0.20687 -0.20371 -0.19808 -0.19605 -0.17649 -0.17451 -0.05628 -0.05497 -0.03880 -0.03874 -0.02872 -0.02413 0.03579 0.04668 0.05818 0.06254 0.08267 0.08285 0.09012 0.09097 0.09258 0.09355 0.10307 0.10383 0.10682 0.10877 0.12579 0.12665 0.13142 0.13379 0.13394 0.13532 0.13814 0.13816 0.14091 0.14312 0.15366 0.15969 0.16085 0.16265 0.16375 0.16730 0.16944 0.17286 0.17507 0.18448 0.18937 0.19112 0.19640 0.19852 0.20830 0.21304 0.21654 0.21983 0.22023 0.22567 0.23043 0.23698 0.23709 0.23810 0.24795 0.24959 0.26718 0.26912 0.27942 0.27985 0.28061 0.28404 0.28553 0.28986 0.29065 0.29505 0.29873 0.30659 0.31243 0.32873 0.33010 0.33199 0.33689 0.34196 0.34304 0.34344 0.35313 0.35320 0.35365 0.36066 0.36262 0.36363 0.37009 0.37295 0.38386 0.38423 0.38449 0.38993 0.39331 0.39357 0.39871 0.39928 0.40683 0.41023 0.41871 0.42264 0.42390 0.42859 0.43481 0.43524 0.44723 0.45017 0.45619 0.46157 0.46649 0.47044 0.47967 0.48016 0.48510 0.50159 0.50698 0.50914 0.51348 0.51872 0.52582 0.54233 0.56295 0.56536 0.57055 0.57675 0.58365 0.58771 0.59175 0.61100 0.61685 0.62264 0.62864 0.62977 0.64138 0.64978 0.65681 0.65802 0.66512 0.67056 0.69972 0.70395 0.71633 0.72389 0.73398 0.74826 0.75819 0.77428 0.78115 0.79902 0.82339 0.83314 0.85180 0.85913 0.86797 0.87782 0.89028 0.90361 0.90392 0.91151 0.91941 0.92979 0.93551 0.94075 0.94479 0.95411 0.96912 0.97471 0.97588 0.97865 0.99397 1.01137 1.01409 1.03021 1.03582 1.03704 1.05310 1.05342 1.07001 1.08789 1.08974 1.11028 1.11657 1.12269 1.12356 1.12892 1.13154 1.14266 1.14612 1.17759 1.17832 1.18105 1.18818 1.20358 1.22964 1.25532 1.26338 1.28571 1.28890 1.31150 1.31963 1.32593 1.34624 1.40986 1.45233 1.46235 1.49857 1.50760 1.54459 1.56163 1.75908 1.76581 22.29257 22.30429 22.36788 22.44422 22.53536 22.54012 22.54099 22.54583 22.55689 22.55728 22.56338 22.60335 22.63073 22.63192 22.63362 22.64591 22.67217 22.67764 22.68135 22.73232 22.76936 22.76952 22.78036 31.49555 31.50174 31.54007 31.54182 41.59789 41.60092 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 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.291899 -0.291859 -0.125794 -0.125800 -0.270013 -0.270024 -0.650399 0.097220 0.097214 0.273596 0.273616 0.089327 0.089238 -0.808149 -0.808207 0.438289 0.438284 -0.662974 -0.662962 -0.362327 -0.362322 -0.383001 -0.382979 -0.214736 -0.214737 -0.213455 -0.213447 -0.252782 -0.252785 0.239775 0.239792 0.239287 0.235072 0.315414 0.239265 0.235045 0.315524 0.249449 0.269031 0.239199 0.239190 0.249450 0.269017 0.280541 0.280534 0.261548 0.261541 0.226790 0.226786 0.226682 0.226678 0.229132 0.229127 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 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 -0.291899 -0.291859 -0.125794 -0.125800 -0.270013 -0.270024 -0.170833 0.097220 0.097214 0.273596 0.273616 0.089327 0.089238 -0.018375 -0.018374 0.438289 0.438284 0.094706 0.094695 -0.081786 -0.081788 -0.121453 -0.121438 0.012054 0.012048 0.013227 0.013231 -0.023650 -0.023658 0.00000 -1.71977550e-03 2.55773041e-04 -1.53337238e+00 4.26189413e+02 1.31804939e+01 2.97902009e+02 6.79169431e-03 1.44335346e-02 1.65535394e+02 -9.4690 -3.1446 -0.0008 -0.0003 -0.0001 7.0404 14.4414 28.5931 32.7711 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 14.0620 28.5855 32.7134 51.9239 59.2332 64.9273 68.8764 83.1883 110.6199 120.0263 130.5521 133.2322 137.5274 143.4526 158.5916 163.3087 176.0964 179.8084 230.7191 238.4695 270.0024 270.5328 275.6020 294.6952 300.8649 305.9685 306.5338 331.1050 334.5253 378.5327 393.5280 409.3366 409.6040 428.6502 441.9744 500.2419 501.1793 567.7973 569.5902 580.8262 601.7832 611.6623 613.5792 615.3517 616.9890 627.0645 648.4847 652.3855 656.4829 697.6035 697.7645 720.7570 755.1861 760.8947 764.4323 789.1888 814.7957 842.4140 842.6379 893.3123 893.5945 912.5932 913.2673 923.0452 970.5319 970.6399 985.4704 985.5647 989.4980 989.7868 999.6788 1015.2981 1028.2446 1036.5686 1039.1207 1048.2805 1049.1489 1064.9755 1067.3754 1082.8406 1092.0114 1100.5708 1120.4524 1129.3968 1132.4079 1145.4226 1171.9693 1171.9737 1183.1436 1185.5315 1190.1388 1208.1357 1252.0217 1278.6015 1297.0386 1315.4771 1316.5115 1324.6110 1331.9597 1333.3225 1382.6783 1382.7285 1388.4534 1389.8376 1414.5312 1417.2592 1434.2419 1434.2609 1444.7765 1444.9692 1448.9501 1462.7823 1465.2587 1468.0856 1470.0136 1483.9056 1484.8225 1486.7999 1490.1348 1492.3117 1492.8156 1588.3085 1588.7754 1600.0856 1603.3215 1616.2404 1618.1671 1624.8869 1630.6416 2970.8228 2970.9211 2972.5105 2972.9437 2998.1487 3050.9479 3050.9889 3055.7299 3083.3086 3083.3687 3087.5782 3087.8603 3124.2433 3124.2581 3127.8286 3127.8383 3138.3096 3138.3121 3152.3808 3152.3883 3165.2976 3165.3344 3190.6900 3190.6951 5.0016 4.6172 5.0611 5.4726 4.5202 4.0735 4.6680 4.6445 2.5285 4.2955 1.4127 1.1837 2.5490 4.9003 2.2875 3.1038 1.2817 1.3202 3.2194 3.6608 5.6665 3.6558 4.5161 3.4327 2.1184 2.6707 5.2080 3.7187 5.0769 5.5788 5.6175 2.9804 2.9644 4.9455 5.2225 3.3215 3.3611 5.1700 5.3428 4.9020 5.7382 4.1612 6.1857 6.4446 5.7642 4.4512 6.2329 5.9990 4.7024 2.1268 2.0952 7.8371 3.2364 1.6656 2.3784 3.2114 5.6966 1.2519 1.2514 3.4076 3.2383 1.5103 1.4706 2.1968 1.3669 1.3632 3.8211 3.6286 1.5095 1.5254 3.6380 2.9777 1.9655 1.9419 1.7930 1.5039 1.6329 2.3601 2.3832 1.8996 1.7828 1.8449 2.4897 1.5980 2.0936 2.3249 1.0506 1.0506 1.2958 1.1276 1.7776 4.0491 2.2977 2.2279 2.6609 1.8730 1.7830 1.9981 2.5765 2.3810 6.0867 5.9096 3.9849 3.4231 1.3429 1.3768 1.2565 1.2471 2.1211 2.1415 1.1011 1.0594 1.0568 1.1038 1.1267 2.2649 2.2998 1.0731 1.0562 1.1054 1.1197 6.5131 6.5024 7.7309 7.2821 7.2629 8.5558 7.8759 7.5039 1.0431 1.0423 1.0375 1.0382 1.0596 1.0973 1.0973 1.1015 1.0907 1.0907 1.0998 1.0998 1.1013 1.1013 1.0851 1.0851 1.0892 1.0892 1.0941 1.0941 1.0996 1.0996 1.0958 1.0958 0.0006 0.0022 0.0032 0.0087 0.0093 0.0101 0.0130 0.0189 0.0182 0.0365 0.0142 0.0124 0.0284 0.0594 0.0339 0.0488 0.0234 0.0251 0.1010 0.1227 0.2434 0.1576 0.2021 0.1756 0.1130 0.1473 0.2883 0.2402 0.3347 0.4710 0.5126 0.2942 0.2930 0.5354 0.6011 0.4897 0.4974 0.9820 1.0213 0.9744 1.2243 0.9173 1.3721 1.4378 1.2928 1.0312 1.5443 1.5043 1.1940 0.6098 0.6010 2.3987 1.0875 0.5682 0.8189 1.1784 2.2282 0.5234 0.5235 1.6021 1.5235 0.7411 0.7227 1.1028 0.7586 0.7567 2.1864 2.0766 0.8708 0.8805 2.1421 1.8085 1.2244 1.2293 1.1407 0.9737 1.0590 1.5771 1.5997 1.3124 1.2526 1.3166 1.8415 1.2009 1.5818 1.7971 0.8502 0.8502 1.0687 0.9337 1.4835 3.4821 2.1221 2.1459 2.6375 1.9096 1.8207 2.0656 2.6932 2.4939 6.8561 6.6571 4.5262 3.8958 1.5831 1.6294 1.5229 1.5116 2.6087 2.6344 1.3621 1.3356 1.3369 1.4017 1.4345 2.9384 2.9873 1.3976 1.3818 1.4504 1.4701 9.6807 9.6705 11.6618 11.0293 11.1782 13.1994 12.2517 11.7558 5.4240 5.4205 5.4010 5.4064 5.6116 6.0179 6.0180 6.0599 6.1092 6.1096 6.1776 6.1784 6.3334 6.3334 6.2545 6.2545 6.3204 6.3204 6.4057 6.4057 6.4910 6.4911 6.5728 6.5729 0.6897 4.5326 2.7314 2.7549 3.8156 1.1264 1.1063 0.2814 0.8822 12.3868 4.0238 0.5109 0.0571 0.0955 8.9231 1.6777 0.8280 0.2453 2.6773 0.0505 12.4345 14.4531 0.0516 0.1495 11.6453 2.8695 0.0333 0.1219 30.5874 2.2074 0.3314 0.9310 0.1592 24.6180 6.2393 12.3172 12.7912 8.0546 36.9057 2.2297 2.7329 8.2923 3.5664 2.3158 1.0175 59.3717 1.1968 6.0132 3.3624 4.9486 61.7743 17.6411 87.2773 7.9417 56.4072 17.8754 5.4607 2.0013 0.2150 9.4818 2.3923 2.7575 12.2871 3.5677 0.2241 1.7457 0.0263 0.8632 0.4374 0.6339 0.0129 18.1648 0.0242 1.0530 2.5713 13.0197 9.4886 67.1123 4.7097 12.8005 0.0000 8.7147 0.9039 29.0621 164.7803 18.9103 0.1325 0.3147 0.0332 0.7476 2.5120 15.8982 8.5808 43.2918 5.8950 184.0699 19.3029 168.0252 14.4042 89.7487 9.6542 38.8898 61.9222 20.9623 0.7768 48.9669 11.5226 12.9703 1.6536 38.1225 21.1383 81.7767 17.4102 92.5516 16.7220 263.9811 7.6247 0.8001 0.6734 9.9042 4.3684 11.8017 5.0118 30.4337 292.1149 4.1609 233.6609 176.3228 1.4679 21.1021 71.5409 77.7979 17.8445 19.3951 14.6161 26.4813 2.8108 31.7201 2.6143 0.2922 14.2199 3.8648 17.2436 3.6594 0.0979 10.6214 14.0567 47.5321 6.9581 49.1895 0.1251 2.1568 1.3358 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.03 0.07 -0.02 -0.03 0.07 0.04 0.02 0.02 -0.04 -0.02 0.02 0.00 0.00 0.08 0.01 0.01 0.07 -0.01 -0.01 0.07 0.00 0.03 0.11 0.00 -0.03 0.11 0.03 0.01 0.02 -0.03 -0.01 0.02 -0.01 0.03 0.17 0.01 -0.03 0.17 0.05 0.01 -0.04 -0.05 -0.01 -0.04 0.04 0.07 0.09 -0.04 -0.07 0.09 0.08 0.02 -0.10 -0.08 -0.02 -0.10 0.03 -0.01 -0.04 -0.03 0.02 -0.04 0.10 0.00 -0.16 -0.10 0.00 -0.16 0.04 -0.03 -0.11 -0.04 0.03 -0.11 0.07 -0.02 -0.16 -0.07 0.02 -0.16 -0.01 0.00 0.08 0.01 0.00 0.08 -0.02 -0.01 0.22 -0.02 0.09 0.19 -0.01 0.02 0.15 0.02 0.01 0.22 0.02 -0.09 0.19 0.01 -0.02 0.15 0.02 0.06 0.13 0.05 0.05 0.05 0.08 0.11 0.10 -0.08 -0.11 0.10 -0.02 -0.06 0.13 -0.05 -0.05 0.05 0.10 0.04 -0.09 -0.10 -0.04 -0.09 0.00 -0.02 0.00 0.00 0.02 0.00 0.12 0.01 -0.20 -0.12 -0.01 -0.20 0.02 -0.05 -0.11 -0.02 0.05 -0.11 0.08 -0.03 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