Gaussian 09 GINC-KIMIK2024 CBGUSER 000127087 EM64L-G09RevD.01 6-Jul-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 328.2362999999998 0 1 AuxInfo=1/0/N:26,20,6,7,8,9,10,11,21,22,23,24,12,19,15,25,14,17,18,13,16,4,5,1,2,3/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54OOON2N2CCCCCCCC3CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s10;s3s11;s4;s2s14;s2s4;s16;s1;s13;s14;s17;s17;s18s21;s18s22;s5s19;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s20;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7304.inp" -scrdir="/scratch/" chk=000127087.chk nprocshared=4 mem=7GB #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 000127087 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 25 26 26 26 12 18 15 16 5 13 14 16 25 7 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 39 40 19 15 20 41 42 43 17 21 22 23 24 25 44 45 46 47 23 48 24 49 50 51 26 52 53 54 1.4209 1.3708 1.4204 1.3551 1.3895 1.3576 1.4722 1.2963 1.3361 1.5302 1.5296 1.0969 1.0967 1.5319 1.0966 1.0966 1.5271 1.0968 1.0969 1.5328 1.0977 1.0977 1.5221 1.0972 1.0972 1.5087 1.0969 1.0969 1.0979 1.0962 1.3698 1.5153 1.5168 1.097 1.0955 1.0941 1.47 1.3949 1.3949 1.3948 1.3949 1.4056 1.08 1.0957 1.0952 1.0946 1.3949 1.0867 1.3947 1.0865 1.0859 1.0866 1.4717 1.0949 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 12 15 5 14 3 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 1 1 1 10 10 39 3 3 11 4 4 4 15 15 20 2 2 2 14 14 42 2 2 4 16 16 21 1 1 23 13 13 25 14 14 14 45 45 46 17 17 23 17 17 24 18 18 21 18 18 22 5 5 19 25 25 25 52 52 53 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 16 13 16 25 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 10 39 40 39 40 40 11 19 19 15 20 41 20 41 41 14 42 43 42 43 43 4 17 17 21 22 22 23 24 24 25 44 44 45 46 47 46 47 47 23 48 48 24 49 49 21 50 50 22 51 51 19 26 26 52 53 54 53 54 54 116.8257 104.3752 109.2822 103.2421 104.9933 111.3158 109.4823 109.6566 109.5151 109.6211 107.1566 111.2097 109.6201 109.7926 109.547 109.3697 107.2145 111.3339 109.6069 109.487 109.6869 109.4849 107.1467 113.2341 109.3388 109.2871 109.2752 109.1192 106.355 111.6569 110.3043 110.1933 109.2109 109.4451 105.8589 113.237 109.6734 109.542 108.8313 108.5977 106.7473 108.8607 111.6355 109.1164 107.7529 110.074 109.3857 116.5126 109.663 133.8244 104.5933 110.3267 108.5045 113.2607 110.3975 109.5751 103.8008 108.658 109.9999 113.481 111.9227 108.8241 119.2336 114.6592 126.1051 119.9876 120.0185 119.9939 120.0002 119.9915 120.0083 103.753 127.3282 128.9188 111.3911 110.5841 110.8697 107.3203 108.2938 108.2472 120.0068 121.261 118.7312 120.0036 121.9967 117.9997 119.9886 122.323 117.6658 119.9988 120.2872 119.714 112.3086 119.8734 127.818 111.3371 110.7187 110.7194 107.807 107.8013 108.3303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 18 18 18 12 12 16 16 16 15 15 13 5 5 16 16 16 14 14 3 3 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 37 37 38 38 3 3 11 11 4 4 4 20 20 20 41 41 41 4 4 4 15 15 15 41 41 41 2 2 4 4 16 16 22 22 16 16 21 21 1 1 24 24 1 1 23 23 13 13 44 44 17 17 48 48 17 17 49 49 5 5 5 19 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 12 12 12 18 18 15 15 15 16 16 5 13 13 14 14 14 16 16 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 26 26 10 39 40 23 24 14 42 43 4 17 25 11 19 15 20 41 2 17 19 26 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 3 19 3 19 3 19 25 44 25 44 2 42 43 2 42 43 2 42 43 45 46 47 45 46 47 45 46 47 21 22 21 22 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 5 26 5 26 18 50 18 50 18 51 18 51 52 53 54 52 53 54 -150.8248 -32.0 89.0243 -29.9947 150.1053 -18.9574 102.1064 -138.8603 10.1197 -169.3834 0.0066 -179.9449 -0.0064 -15.8778 -137.9932 101.957 4.2672 -176.2918 -0.0045 -179.9974 178.6566 -60.0547 57.4748 57.4312 178.7199 -63.7505 -59.8675 61.4212 178.9508 -178.6444 59.8185 -57.442 -57.4382 -178.9753 63.7642 59.8589 -61.6782 -178.9387 178.7592 -59.1415 56.8976 57.4277 179.527 -64.4339 -59.8117 62.2875 178.3267 178.247 56.6184 -59.9035 -60.2625 178.1089 61.587 57.0433 -64.5852 178.8929 -179.4545 -57.681 59.1668 58.4107 -179.8157 -62.968 -57.499 64.2745 -178.8777 179.3566 58.1269 -61.0863 -58.3849 -179.6147 61.1722 57.0766 -64.1531 176.6337 89.9228 -89.997 -32.3213 147.7589 -148.1688 31.9114 0.0034 -179.9565 179.9272 -0.0327 21.7313 -96.0359 140.3187 141.9053 24.1381 -99.5074 -94.8016 147.4311 23.7857 57.6884 -61.564 178.3606 -59.1642 -178.4166 61.508 177.0911 57.8388 -62.2366 179.4765 -0.58 0.0132 179.9568 179.9693 0.337 0.0258 -179.6066 -179.9695 0.025 -0.026 179.9685 -179.8938 -1.6648 0.0062 178.2352 179.8936 -0.0811 -0.0064 -179.9811 0.0008 179.993 179.9598 -0.0479 -0.0159 -178.3262 179.6257 1.3154 0.0163 179.9911 -179.9784 -0.0035 -179.9931 60.0884 -60.0812 0.0152 -119.9033 119.9271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 13882 LenP2D= 42708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.52D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00258 0.00342 0.00357 0.00371 0.00379 0.00396 0.00502 0.00542 0.00811 0.01110 0.01138 0.01590 0.01707 0.01845 0.01853 0.02048 0.02153 0.02155 0.02156 0.02158 0.02160 0.02162 0.02193 0.02228 0.02250 0.02543 0.03486 0.03503 0.03555 0.03572 0.03634 0.03720 0.03994 0.04136 0.04328 0.04801 0.04821 0.04832 0.04849 0.04908 0.04927 0.05165 0.05387 0.05458 0.05529 0.05678 0.05756 0.05779 0.07471 0.07484 0.07705 0.08223 0.08288 0.08343 0.08366 0.08428 0.09436 0.10820 0.11133 0.11380 0.12046 0.12146 0.12208 0.12234 0.12272 0.12909 0.13587 0.14858 0.15757 0.15854 0.15999 0.16000 0.16001 0.16002 0.16012 0.16028 0.16043 0.16064 0.16122 0.19948 0.20903 0.21566 0.21903 0.21910 0.21938 0.21949 0.22015 0.22030 0.22634 0.22856 0.23350 0.24138 0.24750 0.24992 0.25016 0.25100 0.25167 0.25711 0.28158 0.28972 0.29279 0.29427 0.29544 0.29851 0.30028 0.30232 0.30843 0.31324 0.31648 0.33898 0.33936 0.33950 0.33958 0.33991 0.34013 0.34027 0.34032 0.34041 0.34045 0.34050 0.34058 0.34065 0.34093 0.34135 0.34176 0.34188 0.34239 0.34252 0.34264 0.34276 0.34320 0.34415 0.35191 0.35209 0.35235 0.35321 0.35538 0.35911 0.36007 0.37890 0.40016 0.42146 0.42276 0.42841 0.43355 0.46347 0.46480 0.46847 0.47507 0.48336 0.49305 0.49900 0.53365 0.56840 0.65360 RFO step: Lambda=-5.59133372D-08. 1 2 3 0.00161999 0.00000177 0.00000000 0.00000092 0.00000016 0.00000016 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 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0.00014 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00027 -0.00024 -0.00025 -0.00007 -0.00004 -0.00006 2.79055 2.64458 2.82980 2.69635 2.78681 2.64955 2.83914 2.47406 2.56259 2.91958 2.92034 2.09694 2.09655 2.91773 2.09800 2.09836 2.92121 2.09786 2.09809 2.93695 2.09401 2.09123 2.89090 2.09165 2.09150 2.83289 2.09466 2.08929 2.09780 2.09783 2.61820 2.96717 2.90963 2.09198 2.08614 2.08313 2.77613 2.67976 2.68824 2.68484 2.68098 2.72562 2.05466 2.08820 2.08506 2.09019 2.66062 2.06867 2.65295 2.06676 2.06676 2.06744 2.84805 2.08243 2.08620 2.08622 2.06283 1.83844 1.89699 1.88448 1.82163 1.97461 1.90855 1.90760 1.90683 1.90706 1.85539 1.96885 1.90780 1.90804 1.90817 1.91119 1.85640 1.96459 1.90540 1.90541 1.91404 1.91407 1.85720 1.95770 1.91592 1.91820 1.90603 1.90129 1.86216 1.95736 1.92010 1.92006 1.89914 1.89925 1.86545 1.98027 1.89781 1.91648 1.90835 1.89102 1.86658 1.86704 1.91092 1.91105 1.93876 1.93839 1.89739 2.03532 1.89790 2.34995 1.83051 1.93277 1.87982 1.98332 1.93332 1.90091 1.82691 1.87622 1.87508 1.96931 1.98468 1.92345 2.04434 2.01863 2.22020 2.08955 2.11412 2.07951 2.17262 2.01461 2.09596 1.85237 2.21982 2.21100 1.93112 1.92230 1.93497 1.88586 1.89587 1.89249 2.10919 2.06864 2.10535 2.10211 2.08015 2.10093 2.08513 2.11480 2.08325 2.09446 2.06936 2.11937 1.95589 2.09003 2.23727 1.92991 1.93775 1.93762 1.89054 1.89069 1.87543 3.13805 -1.04267 1.03596 -0.00067 3.14138 -0.01035 2.08769 -2.12564 0.01439 -3.13041 0.00022 -3.13762 -0.00084 0.00351 -2.14272 2.06361 -0.01144 3.13378 0.00047 -3.14154 -3.13918 -1.01235 1.01315 1.01446 3.14128 -1.11640 -1.01002 1.11681 -3.14087 -3.14085 1.01259 -1.01106 -1.01034 -3.14008 1.11945 1.01287 -1.11687 -3.14053 -3.13528 -1.01296 1.03002 1.02129 -3.13958 -1.09660 -1.00620 1.11612 -3.12409 3.13707 1.02083 -1.02975 -1.02126 -3.13751 1.09510 1.01220 -1.10405 3.12856 -3.11574 -0.98818 1.04860 1.03948 -3.11616 -1.07937 -0.98817 1.13939 -3.10701 3.14079 1.05619 -1.05785 -1.01414 -3.09874 1.07041 1.01251 -1.07209 3.09705 1.09007 -2.04511 -1.03161 2.11640 -3.06008 0.08793 0.00109 3.14117 3.13663 -0.00648 0.00457 -2.03021 2.04583 2.11783 0.08305 -2.12410 -2.01886 2.22954 0.02239 1.08383 -1.00007 -3.09468 -0.97111 -3.05502 1.13356 -3.13528 1.06400 -1.03061 3.13535 -0.00785 -0.00983 3.13015 3.13928 -0.00163 -0.00073 3.14154 -3.13938 0.00150 0.00061 3.14149 -3.14046 0.00152 0.00066 -3.14056 3.14038 -0.00068 -0.00078 3.14136 -0.00099 3.14106 -3.14108 0.00097 0.00010 3.14132 3.14100 -0.00097 0.00014 3.14118 -3.14073 0.00031 -3.13998 1.04421 -1.04088 0.00112 -2.09788 2.10022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.008375 0.001620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268440e-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 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 25 26 26 26 12 18 15 16 5 13 14 16 25 7 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 39 40 19 15 20 41 42 43 17 21 22 23 24 25 44 45 46 47 23 48 24 49 50 51 26 52 53 54 1.4768 1.3995 1.4976 1.4268 1.4746 1.4022 1.5025 1.3092 1.3561 1.545 1.5454 1.1097 1.1094 1.544 1.1102 1.1104 1.5458 1.1101 1.1103 1.5542 1.1081 1.1066 1.5298 1.1069 1.1068 1.4991 1.1084 1.1056 1.1101 1.1101 1.3855 1.5701 1.5397 1.107 1.1039 1.1023 1.4691 1.4181 1.4225 1.4207 1.4187 1.4423 1.0873 1.105 1.1034 1.1061 1.4079 1.0947 1.4039 1.0937 1.0937 1.094 1.5071 1.102 1.104 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 12 15 5 14 3 7 7 7 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 1 1 1 10 10 39 3 3 11 4 4 4 15 15 20 2 2 2 14 14 42 2 2 4 16 16 21 1 1 23 13 13 25 14 14 14 45 45 46 17 17 23 17 17 24 18 18 21 18 18 22 5 5 19 25 25 25 52 52 53 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 16 13 16 25 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 10 39 40 39 40 40 11 19 19 15 20 41 20 41 41 14 42 43 42 43 43 4 17 17 21 22 22 23 24 24 25 44 44 45 46 47 46 47 47 23 48 48 24 49 49 21 50 50 22 51 51 19 26 26 52 53 54 53 54 54 118.1861 105.3327 108.6879 107.973 104.3759 113.1347 109.3529 109.2983 109.2551 109.2668 106.3045 112.8098 109.3084 109.3219 109.3307 109.5016 106.3627 112.5637 109.1719 109.1724 109.6644 109.6688 106.409 112.1645 109.7762 109.908 109.2075 108.9339 106.694 112.1479 110.0125 110.0122 108.8161 108.816 106.8828 113.4638 108.7334 109.8027 109.3453 108.3462 106.9468 106.9714 109.484 109.4923 111.0827 111.0655 108.717 116.6137 108.7363 134.6492 104.8812 110.7361 107.7048 113.6328 110.7727 108.9191 104.6738 107.4963 107.4285 112.8342 113.7139 110.2124 117.1342 115.6578 127.2079 119.7204 121.1304 119.1491 124.4801 115.4273 120.0925 106.1373 127.1854 126.6772 110.6447 110.1417 110.8676 108.0508 108.6246 108.4299 120.8472 118.5193 120.6335 120.441 119.1812 120.3777 119.4677 121.1665 119.3657 120.0023 118.562 121.4357 112.0625 119.7469 128.1906 110.5777 111.0247 111.015 108.3204 108.3286 107.4553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 18 18 18 12 12 16 16 16 15 15 13 5 5 16 16 16 14 14 3 3 8 8 8 27 27 27 28 28 28 7 7 7 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 37 37 38 38 3 3 11 11 4 4 4 20 20 20 41 41 41 4 4 4 15 15 15 41 41 41 2 2 4 4 16 16 22 22 16 16 21 21 1 1 24 24 1 1 23 23 13 13 44 44 17 17 48 48 17 17 49 49 5 5 5 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 12 12 12 18 18 15 15 15 16 16 5 13 13 14 14 14 16 16 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 26 10 39 40 23 24 14 42 43 4 17 25 11 19 15 20 41 2 17 19 26 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 3 19 3 19 3 19 25 44 25 44 2 42 43 2 42 43 2 42 43 45 46 47 45 46 47 45 46 47 21 22 21 22 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 5 26 5 26 18 50 18 50 18 51 18 51 52 53 54 52 53 179.825 -59.7164 59.3825 -0.072 179.955 -0.5611 119.6477 -121.7551 0.7946 -179.3604 -0.0237 -179.7522 -0.0182 0.2105 -122.7539 118.2478 -0.6432 179.5323 0.0563 -179.9771 -179.8782 -58.0176 58.0333 58.106 179.9666 -63.9826 -57.8868 63.9738 -179.9753 -179.9777 57.9986 -57.948 -57.9071 -179.9309 64.1226 58.0133 -64.0104 -179.957 -179.6615 -58.0621 58.9951 58.4905 -179.9101 -62.8529 -57.6741 63.9253 -179.0175 179.688 58.4327 -59.0571 -58.5673 -179.8226 62.6876 57.9396 -63.3157 179.1945 -178.5603 -56.6544 60.041 59.5152 -178.5789 -61.8836 -56.6591 65.2469 -178.0578 179.9162 60.4833 -60.6505 -58.1431 -177.5761 61.2901 57.9759 -61.457 177.4091 62.4352 -117.2107 -59.1293 121.2249 -175.3539 5.0002 0.0506 179.9594 179.7162 -0.3749 0.2358 -116.3453 117.1843 121.3111 4.73 -121.7404 -115.6984 127.7205 1.2501 62.103 -57.2955 -177.3085 -55.6333 -175.0318 64.9552 -179.6348 60.9667 -59.0463 179.6385 -0.4511 -0.5347 179.3757 179.8669 -0.0939 -0.0453 179.9939 -179.8733 0.0866 0.0377 179.9975 -179.9341 0.0888 0.0377 -179.9394 179.9289 -0.0423 -0.0453 179.9835 -0.0692 179.9677 -179.9787 0.0583 0.0079 179.9854 179.9678 -0.0547 0.0073 179.9776 -179.9521 0.0183 -179.8926 59.8425 -59.6237 0.068 -120.197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,20,6,7,8,9,10,11,21,22,23,24,12,19,15,25,14,17,18,13,16,4,5,1,2,3/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54OOON2N2CCCCCCCC3CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s10;s3s11;s4;s2s14;s2s4;s16;s1;s13;s14;s17;s17;s18s21;s18s22;s5s19;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s20;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8625644 0.0306468 0.0303599 -9.97829 -9.96643 -9.96204 -9.94802 -9.94715 -9.93543 -9.92748 -9.91363 -9.90990 -9.90599 -9.90344 -9.90339 -9.90061 -9.89967 -9.89813 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AuxInfo=1/0/N:26,20,6,7,8,9,10,11,21,22,23,24,12,19,15,25,14,17,18,13,16,4,5,1,2,3/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54OOON2N2CCCCCCCC3CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s10;s3s11;s4;s2s14;s2s4;s16;s1;s13;s14;s17;s17;s18s21;s18s22;s5s19;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s20;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2703388 0.0283829 0.0280433 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= 271 272 272 272 272 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 13589 LenP2D= 41792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.44D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 265 265 266 266 266 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1150.12660883805 -1150.24362423683 -0.117015398787 -1150.48765255776 -0.244028320922 -1149.49796369253 0.989688865222 -1150.48455449885 -0.986590806315 -1150.60872901095 -0.124174512103 -1150.60931049982 -0.000581488865 -1150.60947089219 -0.000160392375 -1150.60953970460 -0.000068812409 -1150.60972457773 -0.000184873132 -1150.60972716390 -0.000002586170 -1150.60972533509 0.000001828809 -1150.60972818945 -0.000002854352 -1150.60972831174 -0.000000122292 -1150.60972831540 -0.000000003660 -1150.60972831554 -0.000000000144 -1150.60972831556 -0.000000000020 -1150.60972832 17 1.146919793948e+03 -6.650138110128e+03 2.368033429067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. 2.79285313e-01 2.43950434e-01 9.61349495e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000009576 0.026283906 -0.020560321 -0.006169528 0.036298390 -0.027692276 0.028251952 -0.023835538 -0.015915783 -0.003051138 -0.002365276 0.012710300 -0.031808547 -0.000090048 -0.028456861 0.001040641 -0.007251756 0.005757046 -0.005817266 0.004563546 -0.004761624 0.000646959 0.006468917 -0.003433025 0.000973972 0.000697447 -0.001574502 0.002646276 0.004099091 0.001382331 -0.011149049 0.000771765 -0.000903716 -0.023246881 -0.009300600 0.005855863 0.039027812 -0.005130526 0.029783264 0.016266993 -0.024504294 0.007808456 0.040501864 -0.002510173 -0.017226031 -0.057828563 0.000717845 0.024742364 0.023518660 -0.009613814 -0.001185911 0.000518738 -0.002615814 0.004909287 0.008470366 0.004507407 0.014257106 0.006162858 -0.005531597 0.001996130 -0.007379557 -0.005630633 0.010167842 -0.006339633 0.012513820 -0.008951025 0.009272454 -0.013855672 0.011317081 -0.000230100 0.011786068 -0.009152514 -0.018493562 0.010423519 0.000446570 -0.013133049 0.007085866 0.000780178 -0.001560615 0.007367737 0.001512832 -0.000089228 0.000639683 -0.007501250 0.001856758 -0.007698754 -0.001651241 0.000735599 -0.000797224 0.008233853 0.001376319 -0.007844310 -0.001644684 -0.000704821 -0.001091668 0.008105916 -0.001511090 0.006327472 0.002050449 -0.000185411 0.000186721 -0.006549780 -0.002016744 0.005968589 0.002763324 0.001682658 -0.001153871 -0.006422414 0.001212941 -0.005708301 -0.002523220 -0.000359020 0.000220010 0.006067445 0.005439224 -0.006795578 -0.000141197 -0.001448559 -0.002918181 0.009522168 0.004786354 0.002849578 0.006361341 -0.000139928 -0.006763047 -0.005301925 0.002579626 0.004635770 -0.003315150 -0.001401254 0.002128076 0.003007115 -0.004322144 -0.001551154 -0.004048484 0.000344010 -0.002111597 0.004955115 0.007613771 -0.001254390 -0.002563466 0.006086076 -0.003174387 0.001024740 0.005895630 -0.001206670 -0.001968455 -0.005353156 -0.000597450 0.002628190 -0.004433845 0.003495187 -0.001978184 -0.000372951 0.002527150 0.004013521 -0.005651094 -0.002668957 -0.001680392 -0.002721351 0.003007723 -0.005056394 0.057828563 0.011489771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.64357174305 -1150.64359783684 -0.000026093784 -1150.64359427839 0.000003558448 -1150.64359836042 -0.000004082026 -1150.64359846172 -0.000000101304 -1150.64359847309 -0.000000011366 -1150.64359847358 -0.000000000491 -1150.64359847378 -0.000000000202 -1150.64359847378 0.000000000004 -1150.64359847 9 1.144952134616e+03 -6.564012139683e+03 2.326410420908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.834803 -18.793261 -18.788314 -14.038767 -13.980939 -9.980930 -9.971804 -9.967906 -9.956785 -9.950386 -9.946140 -9.937092 -9.920628 -9.915938 -9.912953 -9.909407 -9.908422 -9.908032 -9.906083 -9.903448 -9.902851 -9.902531 -9.901256 -9.899684 -9.898104 -9.887564 -1.024852 -0.976864 -0.969485 -0.821246 -0.800539 -0.780637 -0.748885 -0.736520 -0.720151 -0.708661 -0.684025 -0.680061 -0.663966 -0.658473 -0.630004 -0.621611 -0.582238 -0.558494 -0.554650 -0.537603 -0.534615 -0.526794 -0.524800 -0.501747 -0.498475 -0.477918 -0.450230 -0.448800 -0.446360 -0.432874 -0.430110 -0.423566 -0.410483 -0.403746 -0.401107 -0.398975 -0.393330 -0.385922 -0.382998 -0.377155 -0.375051 -0.367788 -0.361277 -0.359111 -0.353391 -0.351906 -0.345729 -0.343610 -0.342798 -0.331348 -0.325270 -0.320754 -0.317951 -0.316535 -0.311617 -0.310144 -0.294521 -0.293365 -0.289312 -0.285726 -0.285288 -0.278247 -0.270548 -0.250357 -0.248877 -0.229688 -0.223817 -0.217349 -0.211749 -0.188293 -0.061282 -0.054895 -0.037855 0.014570 0.017345 0.026283 0.042010 0.049268 0.072241 0.077344 0.085858 0.089495 0.093073 0.096253 0.104644 0.107837 0.108664 0.110104 0.110703 0.117643 0.121696 0.127829 0.129872 0.139076 0.142207 0.144501 0.148156 0.150488 0.153459 0.157127 0.157988 0.163744 0.164923 0.167856 0.171336 0.174211 0.178182 0.179422 0.180534 0.184415 0.190594 0.195081 0.196829 0.200361 0.205490 0.209460 0.216493 0.219455 0.223449 0.226854 0.228903 0.231368 0.241684 0.243963 0.245225 0.252754 0.255027 0.259643 0.262331 0.269603 0.271543 0.281526 0.283385 0.291451 0.294745 0.297035 0.299604 0.304911 0.305220 0.311946 0.316809 0.318728 0.328487 0.333733 0.335480 0.336812 0.338721 0.345734 0.355388 0.356293 0.363733 0.371774 0.377965 0.379680 0.381537 0.386364 0.386831 0.398787 0.400845 0.403772 0.407997 0.413793 0.418372 0.425557 0.427650 0.432293 0.433309 0.436941 0.447279 0.451903 0.457984 0.467087 0.469056 0.478584 0.480572 0.484266 0.488023 0.492799 0.504241 0.509478 0.514130 0.521479 0.530665 0.548723 0.554615 0.559858 0.561867 0.581528 0.593323 0.615353 0.626610 0.634571 0.644741 0.662081 0.664441 0.673580 0.679526 0.687458 0.714647 0.737894 0.741202 0.752108 0.808689 0.820443 0.830070 0.833383 0.838657 0.852999 0.863959 0.868298 0.890136 0.893195 0.908208 0.916240 0.922288 0.929518 0.934165 0.942230 0.955412 0.965887 0.971840 0.977115 0.985858 0.993988 1.002224 1.011428 1.019815 1.033281 1.051404 1.054399 1.062352 1.071696 1.073769 1.079897 1.098077 1.099389 1.113684 1.121098 1.129556 1.135946 1.151747 1.155889 1.165222 1.179835 1.183488 1.201466 1.210271 1.220328 1.252913 1.256522 1.281016 1.304675 1.307774 1.314811 1.351891 1.389168 1.419290 1.423850 1.479621 1.484767 1.528198 1.734381 1.790122 1.801533 22.283710 22.372731 22.473156 22.495721 22.497497 22.504614 22.544976 22.573025 22.587685 22.588486 22.594047 22.619815 22.636574 22.639680 22.664325 22.672884 22.678838 22.692722 22.711349 22.727316 22.786369 31.474172 31.564214 41.506625 41.547381 41.562976 29.115951 29.115948 29.116389 22.048126 22.046362 15.954020 15.955002 15.956940 15.958676 15.958213 15.954517 15.958859 15.956569 15.953564 15.953548 15.954324 15.954321 15.954775 15.956053 15.954257 15.958030 15.958339 15.956818 15.958062 15.957991 15.956670 2.396225 2.341867 2.529807 2.177094 2.108464 1.534361 1.472736 1.516537 1.577320 1.567667 1.604040 1.618077 1.627577 1.524580 1.562257 1.590281 1.565558 1.564323 1.584648 1.598039 1.599066 1.310177 1.360303 1.476165 1.566896 1.588742 1.373364 1.275306 0.893248 1.290745 0.954194 1.411948 1.229805 1.332831 1.342889 1.113040 1.407844 1.248250 1.302701 1.285686 1.245682 1.315869 1.234645 1.237101 1.323424 1.388541 1.352767 1.267476 1.419720 1.380925 1.434695 1.944814 1.549282 1.356009 1.327949 1.269524 1.188777 1.135857 1.741657 1.310013 1.425314 1.926706 1.618311 1.751082 2.032636 1.139399 1.493285 1.949785 2.020313 1.747521 1.735346 2.007267 1.401343 2.616294 1.791412 1.894166 1.929249 2.002080 0.937064 1.126946 1.196124 1.257858 1.155215 1.197686 1.385421 1.415763 1.676430 1.161574 1.359503 1.804358 1.225561 1.214469 1.218268 1.351381 1.159466 1.374578 1.312824 1.210060 1.325399 1.299455 1.396311 1.494505 1.302512 1.303652 1.242023 1.121036 1.203255 1.453804 1.357171 1.142674 1.513712 1.798772 1.352904 1.456182 1.272841 1.169100 1.503966 1.348121 1.424409 1.473398 1.360290 1.406693 1.414469 1.246433 1.468600 1.643011 1.473077 1.414026 1.705980 1.468253 1.401065 1.697228 1.360072 1.161486 1.274453 1.263394 1.965061 1.822985 1.470887 1.484618 1.679186 1.661928 1.529782 1.413273 1.630581 1.772432 1.550915 1.588334 1.750502 1.745005 1.685469 1.718897 1.981405 1.883973 2.017480 1.973360 1.826581 1.729978 1.789501 2.071782 2.189592 1.867594 1.858121 1.753179 1.893984 2.274607 1.941529 2.248457 1.938895 2.139924 2.047415 1.910138 2.607959 2.283024 2.538133 2.496092 2.030439 1.715545 1.900098 2.076747 2.586254 1.337634 2.531421 2.188984 1.771765 1.805574 1.871405 2.013183 2.204690 2.064157 3.338999 2.039810 2.600827 2.068144 1.936485 2.630912 2.093714 2.340186 2.107573 2.547916 2.136581 2.354980 2.506859 2.625645 2.834119 2.861014 2.758638 2.744371 2.563733 2.837467 2.899091 2.864332 2.790224 2.890004 2.834895 2.995733 2.857028 2.968000 2.943158 3.053663 3.003454 2.438016 2.786315 2.951631 3.045918 3.010955 2.876965 2.712403 3.076208 2.502722 2.523089 2.891779 2.558509 2.600427 2.648538 2.639337 2.754387 2.724258 2.643054 2.809330 2.670711 2.623041 2.677240 2.873471 2.655823 2.595332 2.813027 3.004345 2.783678 2.754972 2.818431 2.874755 2.754526 2.849568 3.070226 3.598479 3.054656 2.889475 3.686404 3.166088 2.877114 5.292812 5.337451 5.350340 57.410505 57.410896 57.416164 57.414646 57.412099 57.408609 57.411790 57.405748 57.400282 57.406985 57.400045 57.393356 57.397066 57.378431 57.381176 57.377626 57.374390 57.393840 57.388255 57.398641 57.382141 80.066780 80.068370 105.842194 105.842787 105.841890 1.144952134616D+03 PT7665.800S Fri Jul 7 00:23:43 2017 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13220 0.85948 0.93702 0.88853 1.00316 1.17335 1.30142 0.16596 0.35229 0.42634 1.13228 0.85934 0.94844 0.87387 1.06272 1.21563 1.19092 0.21831 0.38289 0.35013 1.13250 0.85904 0.97294 0.89043 1.05072 1.22019 1.12890 0.25248 0.40384 0.26757 1.15983 0.83018 0.88712 0.78706 0.91068 0.97335 1.02364 0.01468 0.22328 0.29553 1.16020 0.82976 0.93106 0.81359 0.75755 0.93741 1.08628 0.05839 0.20961 0.26508 1.17426 0.81419 0.72500 0.60781 0.86579 0.89751 0.91182 0.04959 0.15396 0.19201 1.17426 0.81420 0.72485 0.60638 0.86641 0.89934 0.90981 0.04465 0.15593 0.18104 1.17425 0.81422 0.72418 0.60485 0.87042 0.89684 0.91157 0.06358 0.15021 0.17566 1.17427 0.81419 0.72716 0.60562 0.85808 0.89274 0.92077 0.04619 0.14732 0.20000 1.17424 0.81415 0.72543 0.60686 0.86099 0.90738 0.91713 0.05327 0.16418 0.19249 1.17420 0.81417 0.72353 0.65263 0.85366 0.91924 0.92835 0.07938 0.17096 0.20337 1.17433 0.81412 0.74533 0.61077 0.82886 0.85637 0.93542 0.05863 0.13217 0.17948 1.17444 0.81386 0.78051 0.32455 0.93615 0.83823 0.76408 -0.06831 0.10600 -0.00274 1.17429 0.81405 0.73936 0.54121 0.84241 0.91190 0.87913 0.06465 0.10996 0.12941 1.17431 0.81407 0.75089 0.58621 0.80205 0.88479 0.95102 0.10446 0.15811 0.11919 1.17444 0.81372 0.79590 0.26316 0.91386 0.82982 0.80523 -0.04365 0.18691 0.16105 1.17425 0.81385 0.75301 0.43653 0.88876 0.87426 0.88942 -0.04187 -0.01473 -0.07379 1.17440 0.81396 0.77985 0.25899 0.79185 0.87152 0.89970 -0.02853 0.08405 -0.00683 1.17421 0.81412 0.74396 0.52625 0.88661 0.87932 0.92686 0.10844 0.24799 0.24070 1.17422 0.81431 0.72943 0.66809 0.92179 0.87116 0.93564 0.20831 0.13530 0.24925 1.17435 0.81392 0.75185 0.56925 0.91144 0.85413 0.86155 0.09281 0.20006 0.16466 1.17435 0.81399 0.75339 0.54301 0.91927 0.84274 0.86858 0.08042 0.14838 0.18915 1.17427 0.81406 0.74698 0.52357 0.92645 0.86414 0.87225 0.06239 0.17495 0.20474 1.17430 0.81406 0.74766 0.53837 0.91542 0.87258 0.86259 0.05499 0.22463 0.17890 1.17436 0.81400 0.78012 0.28269 0.92175 0.82776 0.85495 -0.01085 0.11644 0.05245 1.17412 0.81434 0.72562 0.69809 0.89291 0.92958 0.94571 0.16723 0.21183 0.22155 0.51870 0.27782 0.51874 0.27104 0.51876 0.27605 0.51931 0.28085 0.51892 0.27888 0.51899 0.28351 0.51811 0.27072 0.51743 0.25613 0.51672 0.26374 0.51616 0.26574 0.51312 0.25306 0.51475 0.25782 0.51897 0.27011 0.52226 0.26913 0.52141 0.22888 0.51945 0.26183 0.51946 0.25325 0.51255 0.21230 0.51275 0.26371 0.51263 0.24758 0.51522 0.27786 0.51535 0.21225 0.51596 0.21264 0.52021 0.22382 0.51577 0.22947 0.51294 0.25676 0.50989 0.23941 0.50992 0.23948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.239738 -0.234520 -0.178604 -0.105344 -0.048928 -0.391954 -0.376881 -0.385777 -0.386323 -0.416126 -0.519498 -0.335493 0.333223 -0.206385 -0.345089 0.099565 0.300297 0.361031 -0.548462 -0.707486 -0.394023 -0.333267 -0.363810 -0.383490 0.186329 -0.780983 0.203480 0.210215 0.205195 0.199847 0.202210 0.197499 0.211173 0.226440 0.219543 0.218092 0.233814 0.227428 0.210928 0.208610 0.249709 0.218722 0.227287 0.275153 0.223543 0.239793 0.206918 0.272405 0.271401 0.255968 0.254764 0.230297 0.250698 0.250606 0.00000 -9.98093 -9.97180 -9.96791 -9.95679 -9.95039 -9.94614 -9.93709 -9.92063 -9.91594 -9.91295 -9.90941 -9.90842 -9.90803 -9.90608 -9.90345 -9.90285 -9.90253 -9.90126 -9.89968 -9.89810 -9.88756 -1.02485 -0.97686 -0.96948 -0.82125 -0.80054 -0.78064 -0.74888 -0.73652 -0.72015 -0.70866 -0.68403 -0.68006 -0.66397 -0.65847 -0.63000 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0.28338 0.29145 0.29475 0.29703 0.29960 0.30491 0.30522 0.31195 0.31681 0.31873 0.32849 0.33373 0.33548 0.33681 0.33872 0.34573 0.35539 0.35629 0.36373 0.37177 0.37796 0.37968 0.38154 0.38636 0.38683 0.39879 0.40084 0.40377 0.40800 0.41379 0.41837 0.42556 0.42765 0.43229 0.43331 0.43694 0.44728 0.45190 0.45798 0.46709 0.46906 0.47858 0.48057 0.48427 0.48802 0.49280 0.50424 0.50948 0.51413 0.52148 0.53067 0.54872 0.55462 0.55986 0.56187 0.58153 0.59332 0.61535 0.62661 0.63457 0.64474 0.66208 0.66444 0.67358 0.67953 0.68746 0.71465 0.73789 0.74120 0.75211 0.80869 0.82044 0.83007 0.83338 0.83866 0.85300 0.86396 0.86830 0.89014 0.89320 0.90821 0.91624 0.92229 0.92952 0.93417 0.94223 0.95541 0.96589 0.97184 0.97712 0.98586 0.99399 1.00222 1.01143 1.01981 1.03328 1.05140 1.05440 1.06235 1.07170 1.07377 1.07990 1.09808 1.09939 1.11368 1.12110 1.12956 1.13595 1.15175 1.15589 1.16522 1.17983 1.18349 1.20147 1.21027 1.22033 1.25291 1.25652 1.28102 1.30468 1.30777 1.31481 1.35189 1.38917 1.41929 1.42385 1.47962 1.48477 1.52820 1.73438 1.79012 1.80153 22.28371 22.37273 22.47316 22.49572 22.49750 22.50461 22.54498 22.57303 22.58769 22.58849 22.59405 22.61982 22.63657 22.63968 22.66433 22.67288 22.67884 22.69272 22.71135 22.72732 22.78637 31.47417 31.56421 41.50662 41.54738 41.56298 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 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85934 0.94497 0.90810 0.97614 1.22779 1.22504 0.17972 0.40460 0.40188 1.13245 0.85923 0.95415 0.90667 0.96027 1.21962 1.21828 0.19199 0.42297 0.42041 1.13263 0.85894 0.97784 0.91908 1.02414 1.21087 1.10605 0.28797 0.43224 0.27607 1.15985 0.83022 0.88487 0.79393 0.90880 0.98839 0.99478 0.02356 0.27586 0.26266 1.16041 0.82959 0.94274 0.85177 0.71189 0.90948 1.08754 0.06997 0.24461 0.25378 1.17430 0.81422 0.72334 0.62339 0.85451 0.89879 0.90014 0.04569 0.17437 0.17246 1.17430 0.81422 0.72317 0.62155 0.85839 0.89840 0.89717 0.04405 0.16673 0.16658 1.17430 0.81424 0.72253 0.62198 0.85811 0.89830 0.89759 0.06127 0.16373 0.16184 1.17431 0.81423 0.72495 0.62434 0.84520 0.89995 0.90769 0.04572 0.17538 0.17151 1.17427 0.81418 0.72365 0.62553 0.84803 0.91042 0.91078 0.04700 0.17637 0.17653 1.17423 0.81418 0.72273 0.66281 0.84936 0.92027 0.91842 0.06977 0.18717 0.19878 1.17442 0.81412 0.74505 0.63120 0.80842 0.88786 0.88366 0.06227 0.15693 0.15428 1.17452 0.81388 0.78146 0.33972 0.93594 0.82158 0.74697 -0.08367 0.14374 -0.05090 1.17441 0.81408 0.73794 0.57348 0.79939 0.87660 0.90511 0.05267 0.07782 0.17675 1.17446 0.81409 0.74895 0.62587 0.72182 0.92957 0.92250 0.06995 0.16962 0.15377 1.17457 0.81375 0.79532 0.31727 0.90584 0.79600 0.79646 -0.03618 0.18604 0.16577 1.17429 0.81393 0.75110 0.45038 0.88533 0.87122 0.87314 -0.09106 -0.01699 -0.02566 1.17448 0.81403 0.77946 0.29866 0.77384 0.87421 0.87723 -0.06287 0.05857 0.05260 1.17428 0.81414 0.74450 0.54575 0.87314 0.85249 0.93329 0.10466 0.26027 0.24343 1.17426 0.81433 0.72883 0.68012 0.90802 0.87217 0.92611 0.20267 0.14678 0.24226 1.17440 0.81395 0.75174 0.58628 0.91697 0.84213 0.84493 0.07133 0.19018 0.18732 1.17440 0.81402 0.75370 0.55552 0.93479 0.83464 0.83765 0.07808 0.17343 0.17341 1.17431 0.81412 0.74532 0.53199 0.93064 0.85470 0.85645 0.04537 0.19399 0.19254 1.17433 0.81409 0.74738 0.55636 0.91643 0.85674 0.85859 0.03698 0.20956 0.20730 1.17446 0.81405 0.78003 0.32542 0.90648 0.79904 0.85144 -0.01489 0.16273 0.00011 1.17417 0.81436 0.72422 0.71720 0.87334 0.92686 0.94075 0.16178 0.21435 0.22145 0.51344 0.28817 0.51327 0.28473 0.51330 0.29140 0.51386 0.29344 0.51336 0.29284 0.51344 0.29500 0.51317 0.27830 0.51227 0.25654 0.51166 0.27182 0.51157 0.27033 0.50800 0.26353 0.51108 0.25866 0.51443 0.27626 0.51449 0.27722 0.51668 0.24411 0.51473 0.26131 0.51601 0.26011 0.51045 0.22236 0.50933 0.26730 0.50883 0.25198 0.50985 0.28193 0.51124 0.21934 0.51234 0.21864 0.51649 0.23379 0.51172 0.23639 0.50953 0.26010 0.50592 0.24419 0.50600 0.24395 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259912 -0.286033 -0.225833 -0.122905 -0.061762 -0.381206 -0.364570 -0.373897 -0.383266 -0.406754 -0.517725 -0.318206 0.376756 -0.188244 -0.330607 0.085167 0.314324 0.359792 -0.545952 -0.695550 -0.379228 -0.329646 -0.339424 -0.377755 0.201137 -0.768491 0.198388 0.202001 0.195306 0.192692 0.193797 0.191561 0.208531 0.231191 0.216521 0.218098 0.228466 0.230261 0.209312 0.208289 0.239211 0.223961 0.223877 0.267197 0.223370 0.239191 0.208218 0.269418 0.269020 0.249719 0.251890 0.230365 0.249887 0.250057 0.00000 2.46572360e-02 1.38812258e-01 1.48557244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0627 0.3528 3.7759 3.7929 -135.7851 -156.1937 -158.8717 -11.5124 -32.0668 -0.5841 14.4984 -5.9102 -8.5882 -11.5124 -32.0668 -0.5841 382.9687 8.4364 12.3384 -6.5553 148.5330 274.6831 17.3076 10.0884 -2.4209 6.2939 -38690.9305 -780.6867 -672.2777 -1102.8941 -2490.6119 492.9467 128.2985 139.9933 140.7074 -7872.8439 -8158.3351 -234.2273 91.9181 81.8348 133.3798 0 -1150.6435985 6.36E-9 2.11E-5 10.7792155,-4.3940761,-6.3851394,-8.559215,-23.8408717,-0.4342444 C01 [X(C21H28N2O3)] 0.0246572 0.1388123 1.4855724 @ -0.000016625 -0.000029073 0.000023488 0.000063263 -0.000007639 0.000034304 0.000085678 0.000054022 0.000068078 0.000010293 0.000009116 0.000032975 -0.000065861 -0.000049988 -0.000032162 0.000000414 -0.000002971 0.000000076 -0.000001789 0.000003099 0.000002551 0.000004508 0.000003909 -0.000000805 -0.000013262 -0.000004321 -0.000001504 -0.000001945 0.000000427 -0.000001808 0.000010414 0.000011952 0.000019952 0.000026406 0.000038539 -0.000047054 -0.000022980 -0.000059576 -0.000102356 -0.000010756 -0.000031458 0.000016441 -0.000062312 0.000056903 -0.000036829 -0.000033077 -0.000014791 -0.000061948 0.000032513 -0.000006450 0.000012569 -0.000020323 0.000013101 -0.000005230 -0.000002979 0.000006925 0.000036372 0.000006383 -0.000009436 -0.000000547 -0.000009739 0.000001177 0.000006298 -0.000008117 0.000007567 0.000000186 0.000014385 -0.000015775 0.000006734 -0.000002888 0.000003661 -0.000005570 0.000002493 0.000023620 0.000010888 -0.000000438 0.000009022 0.000002951 0.000001557 0.000001762 -0.000000816 -0.000001907 -0.000003160 -0.000003154 -0.000000309 -0.000004556 0.000001297 0.000000479 0.000001005 0.000001512 0.000001314 -0.000005537 0.000003605 -0.000002602 0.000003599 0.000000651 0.000003328 -0.000000025 -0.000000630 0.000002328 -0.000000075 -0.000003650 0.000005179 0.000000665 0.000001703 -0.000003278 -0.000001151 -0.000002200 -0.000003303 -0.000005871 0.000004414 -0.000003076 0.000001875 0.000002717 -0.000002965 -0.000011669 0.000008587 0.000000107 -0.000003731 0.000012134 -0.000000455 0.000006622 0.000004815 0.000004127 -0.000009571 -0.000006128 0.000009579 0.000001395 -0.000003782 0.000003291 0.000008083 0.000000130 -0.000000610 0.000002428 0.000003293 -0.000000372 0.000001642 0.000007036 0.000000270 0.000005986 0.000002834 0.000001522 0.000001627 0.000002689 0.000003626 -0.000000476 -0.000003518 -0.000002715 0.000002270 0.000001136 0.000002262 -0.000000826 -0.000003113 0.000003022 -0.000001559 -0.000000644 -0.000000071 -0.000003198 -0.000005079 -0.000003987 0.000000883 -0.000003885 328.2362999999998 AuxInfo=1/0/N:26,20,6,7,8,9,10,11,21,22,23,24,12,19,15,25,14,17,18,13,16,4,5,1,2,3/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54OOON2N2CCCCCCCC3CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s10;s3s11;s4;s2s14;s2s4;s16;s1;s13;s14;s17;s17;s18s21;s18s22;s5s19;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s20;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000127087 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,20,6,7,8,9,10,11,21,22,23,24,12,19,15,25,14,17,18,13,16,4,5,1,2,3/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54OOON2N2CCCCCCCC3CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s10;s3s11;s4;s2s14;s2s4;s16;s1;s13;s14;s17;s17;s18s21;s18s22;s5s19;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s20;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8265.inp" -scrdir="/scratch/" chk=000127087-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127087 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000131 0.000044 0.078059 0.023481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.735843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1942.0059793602 316 736 316 96 96 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 54 54 54 1.00e+00 60 F C21H28N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,20,6,7,8,9,10,11,21,22,23,24,12,19,15,25,14,17,18,13,16,4,5,1,2,3/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:54OOON2N2CCCCCCCC3CCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s10;s3s11;s4;s2s14;s2s4;s16;s1;s13;s14;s17;s17;s18s21;s18s22;s5s19;s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s15;s19;s20;s20;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2703387 0.0283829 0.0280433 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= 22578 NPrTT= 114156 LenC2= 13589 LenP2D= 41792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.44D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 261 264 264 264 265 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1150.20198479918 -1150.30299590923 -0.101011110047 -1150.52248472737 -0.219488818139 -1149.47877026495 1.043714462412 -1150.50986830148 -1.031098036523 -1150.64235407198 -0.132485770499 -1150.64317571098 -0.000821638999 -1150.64338068174 -0.000204970762 -1150.64344445815 -0.000063776415 -1150.64350636971 -0.000061911553 -1150.64350623436 0.000000135348 -1150.64350642398 -0.000000189622 -1150.64350933054 -0.000002906557 -1150.64350946218 -0.000000131645 -1150.64350946840 -0.000000006220 -1150.64350946886 -0.000000000460 -1150.64350946889 -0.000000000029 -1150.64350946894 -0.000000000052 -1150.64350947 18 1.144952357794e+03 -6.564012558968e+03 2.326410712345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 490000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.31D+02 1.67D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.59D+02 2.75D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.79D-01 6.36D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 2.86D-04 1.29D-03. 92 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.02D-08 1.52D-05. 9 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.20D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.02D-15 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 751 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.897 26.626 213.455 -5.593 8.026 165.381 591.281 64.191 431.628 -6.695 35.313 306.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5194.200S Fri Jul 7 00:45:57 2017 -18.83481 -18.79326 -18.78830 -14.03877 -13.98093 -9.98092 -9.97179 -9.96791 -9.95679 -9.95039 -9.94613 -9.93709 -9.92062 -9.91594 -9.91294 -9.90941 -9.90842 -9.90803 -9.90609 -9.90345 -9.90285 -9.90253 -9.90125 -9.89968 -9.89810 -9.88757 -1.02485 -0.97686 -0.96949 -0.82125 -0.80054 -0.78063 -0.74888 -0.73652 -0.72015 -0.70866 -0.68402 -0.68006 -0.66396 -0.65847 -0.63000 -0.62161 -0.58224 -0.55849 -0.55465 -0.53760 -0.53461 -0.52679 -0.52480 -0.50174 -0.49847 -0.47791 -0.45023 -0.44880 -0.44636 -0.43287 -0.43011 -0.42356 -0.41048 -0.40375 -0.40110 -0.39897 -0.39333 -0.38592 -0.38300 -0.37716 -0.37505 -0.36779 -0.36127 -0.35911 -0.35339 -0.35191 -0.34573 -0.34361 -0.34280 -0.33135 -0.32527 -0.32075 -0.31795 -0.31653 -0.31162 -0.31014 -0.29452 -0.29336 -0.28931 -0.28573 -0.28529 -0.27825 -0.27055 -0.25035 -0.24887 -0.22968 -0.22381 -0.21734 -0.21175 -0.18829 -0.06128 -0.05489 -0.03785 0.01457 0.01735 0.02628 0.04201 0.04927 0.07224 0.07734 0.08586 0.08950 0.09308 0.09626 0.10465 0.10784 0.10867 0.11010 0.11071 0.11764 0.12169 0.12783 0.12987 0.13909 0.14221 0.14450 0.14816 0.15049 0.15346 0.15712 0.15799 0.16375 0.16492 0.16786 0.17133 0.17422 0.17819 0.17943 0.18053 0.18442 0.19060 0.19509 0.19683 0.20037 0.20550 0.20945 0.21649 0.21946 0.22346 0.22686 0.22891 0.23138 0.24169 0.24396 0.24523 0.25276 0.25503 0.25961 0.26233 0.26960 0.27153 0.28153 0.28337 0.29144 0.29476 0.29703 0.29961 0.30492 0.30523 0.31196 0.31681 0.31875 0.32850 0.33375 0.33550 0.33682 0.33872 0.34576 0.35540 0.35630 0.36373 0.37177 0.37796 0.37969 0.38153 0.38636 0.38682 0.39881 0.40085 0.40380 0.40800 0.41382 0.41836 0.42554 0.42767 0.43229 0.43331 0.43695 0.44726 0.45191 0.45801 0.46709 0.46905 0.47858 0.48057 0.48427 0.48806 0.49279 0.50430 0.50949 0.51413 0.52145 0.53068 0.54872 0.55462 0.55987 0.56187 0.58150 0.59334 0.61535 0.62661 0.63456 0.64474 0.66212 0.66450 0.67358 0.67953 0.68744 0.71467 0.73790 0.74121 0.75213 0.80869 0.82046 0.83006 0.83339 0.83864 0.85300 0.86396 0.86830 0.89014 0.89319 0.90821 0.91625 0.92226 0.92952 0.93418 0.94223 0.95539 0.96589 0.97186 0.97712 0.98584 0.99399 1.00223 1.01143 1.01982 1.03329 1.05137 1.05440 1.06235 1.07171 1.07376 1.07990 1.09808 1.09939 1.11369 1.12109 1.12956 1.13596 1.15175 1.15588 1.16522 1.17982 1.18348 1.20147 1.21027 1.22033 1.25291 1.25652 1.28102 1.30468 1.30779 1.31479 1.35190 1.38917 1.41931 1.42386 1.47963 1.48477 1.52821 1.73438 1.79013 1.80154 22.28371 22.37274 22.47316 22.49572 22.49750 22.50462 22.54498 22.57303 22.58769 22.58849 22.59405 22.61981 22.63658 22.63968 22.66433 22.67289 22.67884 22.69272 22.71136 22.72732 22.78637 31.47417 31.56422 41.50662 41.54739 41.56297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259899 -0.286085 -0.225843 -0.122932 -0.061797 -0.381153 -0.364511 -0.373832 -0.383177 -0.406699 -0.517644 -0.318180 0.376832 -0.188200 -0.330668 0.085243 0.314249 0.359669 -0.546060 -0.695587 -0.379357 -0.329541 -0.339105 -0.377874 0.201168 -0.768482 0.198357 0.201974 0.195271 0.192661 0.193768 0.191531 0.208486 0.231143 0.216503 0.218080 0.228428 0.230244 0.209298 0.208262 0.239211 0.223961 0.223900 0.267212 0.223366 0.239194 0.208217 0.269493 0.269019 0.249630 0.251938 0.230363 0.249895 0.250060 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 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.259899 -0.286085 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