Gaussian 09 GINC-KIMIK2035 CBGUSER 000142374 EM64L-G09RevD.01 17-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 294.2414999999998 0 1 AuxInfo=1/0/N:10,24,8,23,6,4,3,5,7,11,12,18,19,13,14,21,22,16,9,17,15,20,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s2s13s14;s2;s16;s17;s17;s1;s18s20;s19s20;s1;s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11097.inp" -scrdir="/scratch/" chk=000142374.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 000142374 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 20 23 15 16 4 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 12 37 38 39 13 40 14 41 15 42 15 43 17 44 18 19 21 45 22 46 21 22 47 48 24 49 50 51 52 53 1.3611 1.4268 1.3981 1.2981 1.5301 1.5319 1.0966 1.0968 1.5296 1.0967 1.0969 1.5329 1.0975 1.0976 1.5284 1.0968 1.0967 1.508 1.0978 1.098 1.5205 1.0961 1.0962 1.3948 1.3949 1.0944 1.0947 1.0947 1.3948 1.0867 1.3948 1.0868 1.3949 1.0869 1.3949 1.0869 1.4728 1.1066 1.3948 1.3948 1.3948 1.087 1.3948 1.0866 1.395 1.3949 1.0859 1.0867 1.5138 1.0955 1.0973 1.095 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 15 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 11 8 8 8 37 37 38 9 9 13 9 9 14 11 11 15 12 12 15 2 2 13 2 2 17 16 16 18 17 17 21 17 17 22 1 1 21 18 18 20 19 19 20 1 1 1 24 24 49 23 23 23 51 51 52 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 16 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 12 12 37 38 39 38 39 39 13 40 40 14 41 41 15 42 42 15 43 43 13 14 14 17 44 44 18 19 19 21 45 45 22 46 46 21 22 22 20 47 47 20 48 48 24 49 50 49 50 50 51 52 53 52 53 53 117.0718 116.2237 111.2324 109.7319 109.6514 109.5692 109.3564 107.211 111.3059 109.6297 109.5144 109.6556 109.4789 107.1636 113.022 109.4669 109.0745 109.2282 109.4227 106.4118 111.3287 109.6633 109.4859 109.4789 109.6611 107.1284 113.8478 109.5726 109.5563 109.2289 108.927 105.3598 111.4933 109.8731 109.8631 109.2077 109.0762 107.2253 120.013 119.9915 119.9955 110.2604 110.9887 111.0075 108.082 108.0866 108.3097 120.0066 120.6715 119.3219 120.0026 120.6646 119.3327 119.9979 119.4586 120.5435 119.9996 119.4469 120.5535 120.0105 119.9917 119.9977 122.4083 121.1502 116.4415 119.9872 120.0076 120.0052 120.0037 120.7859 119.2094 119.9951 121.5689 118.436 120.0012 119.9975 120.0013 119.9912 117.6499 122.3361 120.0035 119.6915 120.305 109.0056 109.1861 111.8469 109.7715 107.422 109.5785 110.6096 110.638 110.9931 106.8638 108.7945 108.8245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 20 20 20 16 16 15 15 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 33 33 34 34 6 6 6 35 35 35 36 36 36 7 7 12 12 7 7 11 11 9 9 40 40 9 9 41 41 11 11 42 42 12 12 43 43 2 2 44 44 16 16 19 19 16 16 18 18 17 17 45 45 17 17 46 46 1 1 22 22 1 1 21 21 1 1 1 49 49 49 50 50 50 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 20 20 23 23 23 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 21 22 24 49 50 13 14 17 44 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 12 11 12 11 12 37 38 39 37 38 39 37 38 39 13 40 13 40 14 41 14 41 15 42 15 42 15 43 15 43 2 14 2 14 2 13 2 13 18 19 18 19 21 45 21 45 22 46 22 46 20 47 20 47 20 48 20 48 18 47 18 47 19 48 19 48 51 52 53 51 52 53 51 52 53 -29.9917 150.1106 -150.6034 89.4847 -31.966 -90.0636 90.0051 179.99 -0.0233 178.6319 -59.8734 57.4368 -59.9614 61.5333 178.8436 57.5467 179.0414 -63.6484 -178.7459 -56.759 59.3003 59.7523 -178.2607 -62.2014 -57.488 64.4989 -179.4418 -178.6219 -57.3118 59.9586 59.8985 -178.7914 -61.521 -57.406 63.904 -178.8255 -176.8334 60.5281 -54.5993 61.0459 -61.5926 -176.72 -55.0753 -177.7138 67.1588 -178.6374 60.1438 -57.5913 59.945 -61.2738 -179.0089 -57.3201 -178.5388 63.726 89.9966 -89.9978 -147.1766 32.8289 -32.5835 147.422 -179.944 -60.2103 60.3044 -58.3385 61.3952 -178.0902 58.5519 178.2856 -61.1997 179.9925 -0.111 -0.0131 179.8834 179.9984 0.1111 0.004 -179.8833 0.0178 -179.9718 -179.8801 0.1303 0.0004 179.9748 179.8892 -0.1364 -179.9448 -0.0134 0.0447 179.9761 179.9357 0.0043 -0.0384 -179.9698 179.9199 -0.1332 -0.0673 179.8795 179.9665 0.3411 0.0197 -179.6057 -179.9662 0.0335 -0.0194 179.9803 -0.0105 -178.3124 179.6208 1.3189 0.0098 179.994 -179.9899 -0.0057 -179.8968 -1.6771 0.0009 178.2206 179.8971 -0.087 -0.0006 -179.9847 -58.5364 59.6814 -179.399 61.0128 179.2306 -59.8498 -179.9085 -61.6907 59.2289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 318 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= 20503 NPrTT= 102969 LenC2= 13570 LenP2D= 41500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00284 0.00338 0.00357 0.00374 0.00390 0.00478 0.00495 0.00590 0.00841 0.01126 0.01546 0.01851 0.02015 0.02110 0.02141 0.02148 0.02155 0.02156 0.02156 0.02157 0.02159 0.02162 0.02163 0.02171 0.02181 0.02191 0.02214 0.02316 0.02438 0.03451 0.03468 0.03472 0.03503 0.03550 0.03647 0.04092 0.04527 0.04688 0.04799 0.04808 0.04820 0.04871 0.05282 0.05457 0.05540 0.05615 0.05657 0.05741 0.05792 0.08283 0.08431 0.08447 0.08456 0.08477 0.09192 0.10931 0.12197 0.12272 0.12286 0.12301 0.12311 0.12854 0.13573 0.14401 0.15466 0.15733 0.15978 0.15996 0.15999 0.16000 0.16001 0.16003 0.16010 0.16018 0.16028 0.16070 0.16150 0.16281 0.19857 0.21379 0.21890 0.21911 0.21914 0.21962 0.22006 0.22090 0.22254 0.22512 0.22733 0.23006 0.23298 0.24034 0.24243 0.24772 0.24835 0.25220 0.28080 0.29282 0.29435 0.29518 0.29701 0.29823 0.30333 0.30610 0.30889 0.31845 0.33043 0.33822 0.33898 0.33947 0.33964 0.33979 0.34009 0.34027 0.34037 0.34045 0.34048 0.34058 0.34092 0.34112 0.34154 0.34246 0.34264 0.34277 0.34303 0.34408 0.34661 0.35104 0.35166 0.35173 0.35187 0.35207 0.35221 0.35314 0.35628 0.35880 0.36728 0.42182 0.42264 0.42729 0.43085 0.45380 0.46118 0.46338 0.46495 0.46515 0.46607 0.46716 0.49065 0.50735 0.54788 0.69889 RFO step: Lambda=-1.95912648D-08. 1 2 0.00060815 0.00000033 0.00000022 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.64311 2.79428 2.68377 2.48076 2.92056 2.91882 2.09859 2.09850 2.92073 2.09790 2.09786 2.93873 2.09528 2.09548 2.92137 2.09821 2.09829 2.87267 2.09373 2.09467 2.91792 2.09628 2.09625 2.68550 2.68178 2.08940 2.09103 2.09106 2.65961 2.07358 2.66414 2.07388 2.68775 2.06892 2.69423 2.07230 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1.85406 2.10952 2.11710 2.05647 1.94724 1.93700 1.93651 1.88138 1.88137 1.87753 2.11691 2.08169 2.08444 2.11969 2.07967 2.08372 2.10557 2.11726 2.06034 2.10039 2.09105 2.09079 2.04988 2.16532 2.06668 2.13417 2.13072 2.01802 2.09379 2.12142 2.06797 2.11940 2.08263 2.08116 2.10737 2.06041 2.11541 2.17511 2.01128 2.09680 2.07971 2.08795 2.11553 2.09512 2.12241 2.06566 1.86354 1.90766 1.90709 1.94364 1.94436 1.89694 1.93144 1.93175 1.92114 1.89078 1.89391 1.89382 -0.00093 3.14060 3.14058 1.03616 -1.03763 -2.60911 0.58836 -3.07899 0.08894 -3.13955 -1.00965 1.01220 -1.00936 1.12053 -3.14080 1.01134 3.14123 -1.12010 3.13236 -1.02482 1.00734 1.00203 3.12805 -1.12299 -1.01865 1.10736 3.13952 3.13490 -1.01712 1.00497 1.00494 3.13611 -1.12498 -1.01661 1.11456 3.13665 -3.13362 1.01482 -1.00173 1.01621 -1.11853 -3.13509 -1.00273 -3.13748 1.12915 -3.14009 1.01073 -1.00859 1.01073 -1.12162 -3.14095 -1.00896 -3.14131 1.12255 1.46664 -1.66017 -2.69733 0.45905 -0.64875 2.50762 3.13831 -1.04636 1.04015 -1.01642 1.08209 -3.11459 1.01114 3.10965 -1.08703 -3.12340 0.03626 0.00391 -3.11961 3.10813 -0.04922 -0.01911 3.10672 0.02544 -3.11984 -3.13426 0.00365 0.00510 3.09976 -3.12070 -0.02603 -3.12796 -0.03899 0.01720 3.10617 3.10915 0.02393 0.01447 -3.07074 -3.12313 0.01841 -0.00629 3.13525 -3.14156 0.00050 0.00009 -3.14104 -3.14035 0.00048 0.00119 -3.14116 -0.00090 3.14122 3.14022 -0.00084 -0.00163 3.14039 3.14075 -0.00042 -3.14119 -0.00014 0.00047 3.14152 -3.14074 0.00044 0.00079 -3.14121 -1.04819 1.04816 -3.14156 1.03306 3.12941 -1.06031 -3.12916 -1.03281 1.06065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000006 0.002862 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.021279e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 20 23 15 16 4 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 12 37 38 39 13 40 14 41 15 42 15 43 17 44 18 19 21 45 22 46 21 22 47 48 24 49 50 51 52 53 1.3987 1.4787 1.4202 1.3128 1.5455 1.5446 1.1105 1.1105 1.5456 1.1102 1.1101 1.5551 1.1088 1.1089 1.5459 1.1103 1.1104 1.5202 1.108 1.1084 1.5441 1.1093 1.1093 1.4211 1.4191 1.1057 1.1065 1.1065 1.4074 1.0973 1.4098 1.0974 1.4223 1.0948 1.4257 1.0966 1.4679 1.1121 1.4194 1.4277 1.4104 1.0976 1.3997 1.0945 1.4189 1.4231 1.0936 1.0944 1.5259 1.1093 1.1093 1.1032 1.1032 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 15 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 11 8 8 8 37 37 38 9 9 13 9 9 14 11 11 15 12 12 15 2 2 13 2 2 17 16 16 18 17 17 21 17 17 22 1 1 21 18 18 20 19 19 20 1 1 1 24 24 49 23 23 23 51 51 52 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 16 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 12 12 37 38 39 38 39 39 13 40 40 14 41 41 15 42 42 15 43 43 13 14 14 17 44 44 18 19 19 21 45 45 22 46 46 21 22 22 20 47 47 20 48 48 24 49 50 49 50 50 51 52 53 52 53 53 118.1092 121.5526 113.3101 109.2576 109.2999 109.2416 109.3163 106.1667 113.2235 109.2733 109.3286 109.2646 109.3055 106.2047 112.6814 109.8219 109.696 109.0719 109.0988 106.2633 113.3605 109.3378 109.3018 109.2155 109.1796 106.1956 112.866 108.5153 108.3713 110.0998 110.0489 106.7319 112.9758 109.1691 109.1171 109.5669 109.5569 106.2299 120.8662 121.3021 117.8264 111.5691 110.9824 110.9529 107.7961 107.7938 107.5749 121.2908 119.273 119.4282 121.45 119.155 119.3888 120.6414 121.3103 118.048 120.3437 119.8076 119.7944 117.451 124.0633 118.4111 122.2805 122.0817 115.622 119.9668 121.5459 118.4873 121.4322 119.3266 119.2412 120.7426 118.0512 121.2061 124.6227 115.2381 120.1392 119.1578 119.6317 121.2105 120.0408 121.6064 118.3528 106.7721 109.298 109.271 111.3618 111.4036 108.6886 110.6661 110.6768 110.0746 108.3338 108.5137 108.5074 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 20 20 20 16 16 15 15 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 33 33 34 34 6 6 6 35 35 35 36 36 36 7 7 12 12 7 7 11 11 9 9 40 40 9 9 41 41 11 11 42 42 12 12 43 43 2 2 44 44 16 16 19 19 16 16 18 18 17 17 45 45 17 17 46 46 1 1 22 22 1 1 21 21 1 1 1 49 49 49 50 50 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 20 20 23 23 23 15 15 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 21 22 24 49 50 13 14 17 44 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 12 11 12 11 12 37 38 39 37 38 39 37 38 39 13 40 13 40 14 41 14 41 15 42 15 42 15 43 15 43 2 14 2 14 2 13 2 13 18 19 18 19 21 45 21 45 22 46 22 46 20 47 20 47 20 48 20 48 18 47 18 47 19 48 19 48 51 52 53 51 52 53 51 52 -0.0661 179.9333 179.9402 59.3683 -59.4528 -149.4755 33.7221 -176.4254 5.084 -179.9257 -57.8948 57.9507 -57.8768 64.1541 -180.0004 57.8985 179.9294 -64.2251 179.4339 -58.7571 57.6804 57.3761 179.1851 -64.3774 -58.3994 63.4096 179.8471 179.5768 -58.3148 57.541 57.5411 179.6494 -64.4948 -58.2867 63.8216 179.6774 -179.5256 58.1608 -57.3786 58.242 -64.0716 -179.611 -57.4345 -179.7482 64.7124 -179.9237 57.9014 -57.7989 57.8999 -64.275 -179.9753 -57.8197 -179.9946 64.3051 84.0889 -95.0588 -154.4905 26.3618 -37.1107 143.7417 179.7924 -59.9701 59.5778 -58.256 61.9816 -178.4706 57.9146 178.1521 -62.3 -178.9529 2.083 0.2236 -178.7406 178.082 -2.8318 -1.0907 177.9955 1.4528 -178.7496 -179.5846 0.213 0.2885 177.6035 -178.7957 -1.4806 -179.2172 -2.2286 0.9787 177.9673 178.1438 1.3699 0.8284 -175.9455 -178.9468 1.0481 -0.3651 179.6298 -180.0011 0.0233 0.0038 -179.9717 -179.9191 0.0308 0.0759 -179.9742 -0.0557 179.9796 179.9199 -0.0449 -0.1021 179.9242 179.9496 -0.0242 -179.971 -0.0068 0.0297 179.9939 -179.9508 0.0238 0.0486 -179.9768 -60.0917 60.0199 -180.0364 59.1508 179.2624 -60.7939 -179.3251 -59.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:10,24,8,23,6,4,3,5,7,11,12,18,19,13,14,21,22,16,9,17,15,20,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s2s13s14;s2;s16;s17;s17;s1;s18s20;s19s20;s1;s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6760464 0.0448320 0.0428871 -9.92208 -9.91193 -9.90887 -9.90607 -9.90420 -9.90369 -9.89246 -9.89086 -9.88947 -9.88942 -9.88906 -9.88905 -9.88116 -9.87882 -9.87787 -9.87721 -9.87634 -9.87584 -9.86993 -0.99695 -0.86571 -0.79373 -0.77273 -0.73211 -0.72323 -0.70974 -0.69076 -0.68724 -0.67235 -0.67125 -0.64310 -0.60706 -0.59372 -0.57045 -0.55495 -0.54650 -0.54398 -0.52349 -0.51280 -0.50938 -0.50382 -0.49484 -0.46701 -0.44368 -0.43771 -0.43062 -0.42038 -0.41839 -0.40613 -0.40160 -0.39565 -0.38492 -0.38188 -0.37875 -0.36893 -0.36722 -0.36120 -0.36047 -0.35879 -0.35227 -0.34204 -0.33680 -0.33394 -0.32589 -0.32267 -0.31845 -0.30779 -0.30602 -0.29721 -0.29478 -0.28890 -0.28522 -0.27963 -0.27846 -0.27241 -0.27165 -0.25587 -0.25383 -0.23852 -0.23498 -0.21883 -0.19817 -0.17868 -0.07432 -0.04123 -0.02630 -0.01219 0.01265 0.06815 0.08653 0.08951 0.09090 0.09406 0.09676 0.10235 0.10975 0.11202 0.11536 0.11915 0.12079 0.12414 0.14475 0.14807 0.14928 0.15244 0.15331 0.15913 0.15937 0.16203 0.16449 0.16653 0.16877 0.17016 0.17102 0.17329 0.17934 0.18438 0.18721 0.19215 0.19764 0.20067 0.20095 0.20715 0.21013 0.21147 0.21384 0.21925 0.22529 0.23381 0.23706 0.24086 0.24683 0.24890 0.25021 0.25759 0.26282 0.26756 0.27205 0.27779 0.28118 0.28285 0.28660 0.29387 0.30203 0.30736 0.30908 0.31040 0.31212 0.31819 0.32380 0.32634 0.32825 0.33462 0.34111 0.34274 0.34770 0.35635 0.36052 0.36304 0.36542 0.36829 0.37216 0.37685 0.37906 0.38549 0.38857 0.39399 0.40166 0.40601 0.40798 0.41503 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-0.13348 0.04322 0.01975 0.19173 -0.17556 0.36517 -1.15460 0.00672 0.04641 0.06605 -0.00731 -0.02495 0.12283 -0.00320 0.00373 -0.00096 0.00599 -0.00588 -0.03633 -0.16689 0.00670 -0.14610 -0.57398 0.23334 0.02503 0.05525 0.00453 -0.03289 0.00471 0.01423 0.00065 0.00194 -0.00265 -0.03550 0.00263 0.00045 0.01757 -0.00068 0.00067 0.00048 -0.00038 0.00033 0.00004 -0.00299 -0.00026 0.00854 -0.00002 -0.00089 -0.00036 -0.00004 0.00003 0.00011 0.00222 0.00009 -0.00126 -0.00023 0.00030 -0.00108 -0.00041 0.00001 -0.00049 0.00032 0.00010 0.00005 0.00019 -0.00009 0.00010 0.00004 -0.00002 0.00001 0.00341 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00288 -0.00016 0.00221 0.00059 -0.00017 0.00034 -0.00094 0.00037 0.00414 -0.00356 -0.00001 -0.00246 0.00952 0.01807 0.00694 -0.01818 0.00002 0.01177 0.00729 0.00031 0.00298 -0.00301 0.00022 0.00603 0.01418 -0.02026 0.00016 -0.00219 -0.00024 -0.00171 -0.02905 0.00028 0.00761 -0.01092 -0.01852 -0.00006 -0.01374 0.04407 0.16076 0.01303 0.05903 0.08870 0.06269 -0.00164 0.02406 -0.00048 0.05115 -0.00776 -0.01597 0.01469 -0.00844 -0.00101 0.00993 -0.04356 0.00377 -0.00270 -0.00193 -0.04550 -0.00362 -0.00356 0.00375 0.00154 -0.03600 -0.00013 -0.02512 -0.00353 -0.01050 -0.00368 -0.05471 0.24659 -0.38009 0.00191 -0.21323 0.14980 -0.13049 0.02739 -0.09610 -0.16364 -0.13111 -0.07538 0.10729 0.03890 0.00192 -0.01445 -0.42146 -0.55660 0.56659 0.52206 -1.17797 0.77542 0.79846 -0.52092 -0.54867 -0.12488 0.26333 -0.30322 0.04454 -0.31515 0.03213 0.08367 -0.33694 0.11399 0.00785 0.04093 0.23472 -0.58896 -0.36677 0.39474 -0.08074 -0.06786 0.02502 0.03076 -0.22999 0.04963 0.04528 0.03505 -0.05909 -0.04057 -0.11615 -0.06132 0.30580 -0.43312 0.46309 -0.08128 -0.07159 -0.03043 -0.07258 0.17300 -0.33514 0.04166 0.05458 -0.09490 0.00800 -0.09334 0.08568 -0.10511 0.05794 0.03317 -0.01183 0.03776 -0.05803 0.06730 0.09047 -0.11324 0.15052 -0.09368 0.09926 0.06823 0.03024 -0.03404 -0.16826 -0.00013 -0.13358 0.03040 0.01790 0.25725 -0.30157 -0.04256 0.01207 -0.13731 0.01796 -0.00957 -0.01355 0.15767 0.03103 -0.14269 0.11498 0.03022 -0.25097 -0.21421 0.05496 -0.20635 0.19492 0.23266 0.12107 0.15919 0.16049 0.04730 0.02169 -0.14035 -0.00641 -0.02089 0.05599 -0.02113 -0.02742 -0.01932 -0.13242 0.10181 0.03527 0.00086 -0.14457 -0.50166 -0.14600 0.00906 0.76216 -0.17725 0.31530 0.04111 1.02174 0.00617 0.08873 -0.19781 -0.05514 -0.50224 0.36642 0.50770 0.20176 -0.42859 -0.03581 0.02226 0.01782 -0.06762 -0.01300 0.02037 0.12437 -0.19290 0.17913 -0.06395 -0.03617 -0.31808 0.35842 -0.72577 2.18160 -0.02277 -0.08569 -0.12323 0.01249 0.08701 -0.43204 0.01960 -0.00461 0.02930 0.01010 0.00019 0.06509 0.31205 -0.03858 0.37827 0.17306 -0.09315 -0.00444 -0.02167 0.01287 -0.04887 0.02031 0.09527 0.01163 0.00497 0.00613 0.16272 -0.00053 -0.00391 -0.08356 0.00349 -0.00235 -0.00306 0.00224 -0.00245 -0.00006 0.02486 0.00297 -0.11876 0.00087 0.01164 0.00553 0.00171 -0.00076 0.00201 0.00606 0.00004 -0.00305 0.00071 -0.00058 0.01556 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 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 1 1.1403 3.4437 -0.6357 3.6829 -123.1019 -142.6113 -142.1951 16.7212 -6.0103 -0.7739 12.8676 -6.6419 -6.2257 16.7212 -6.0103 -0.7739 309.8363 0.4845 1.4239 91.6447 88.6888 -50.5656 7.7533 -17.4700 4.3830 -2.4308 -29686.4107 -1936.5312 -479.6313 1136.0446 -361.5656 152.0064 3.6553 37.5714 2.4334 -5058.6236 -5164.4536 -402.7506 -42.5255 10.8953 39.0765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:10,24,8,23,6,4,3,5,7,11,12,18,19,13,14,21,22,16,9,17,15,20,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s2s13s14;s2;s16;s17;s17;s1;s18s20;s19s20;s1;s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9117683 0.0407575 0.0399624 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= 258 258 259 259 259 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 20503 NPrTT= 102969 LenC2= 13246 LenP2D= 40593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 255 255 256 257 257 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.846722754946 -984.020218647376 -0.173495892430 -984.321772388755 -0.301553741380 -984.322309231388 -0.000536842632 -984.336895625540 -0.014586394152 -984.339105299574 -0.002209674034 -984.339340625867 -0.000235326293 -984.339347726558 -0.000007100691 -984.339162735040 0.000184991518 -984.339169292308 -0.000006557268 -984.339168647419 0.000000644889 -984.339169443864 -0.000000796445 -984.339169462174 -0.000000018311 -984.339169463827 -0.000000001652 -984.339169463939 -0.000000000112 -984.339169463983 -0.000000000044 -984.339169464 16 9.806145126720e+02 -5.769767599017e+03 2.063825953969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.48628562e-01 1.35486335e+00 -2.50119757e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019992541 -0.027235059 0.001128804 0.014543566 -0.001712360 0.000299701 0.008190361 0.006232365 -0.000848535 -0.004817119 -0.010050460 -0.000788701 -0.001484047 -0.003246625 0.000730209 0.005776503 0.009634171 0.000351642 0.000555596 -0.005398190 0.000305791 -0.003787047 -0.004653896 0.000512140 -0.024340155 -0.002291867 -0.001435390 -0.004545026 0.005275519 -0.000096774 0.003927353 0.000101517 0.006196931 0.004272955 0.001013744 -0.005799156 -0.002763897 -0.001504767 0.015924484 -0.001903451 0.000837963 -0.016174814 -0.000225034 -0.004838154 -0.000383331 0.014073110 0.007843153 0.000802685 -0.030521990 -0.004295569 -0.001549366 0.002855305 0.008842387 0.000807264 0.016221518 -0.013020023 0.000577936 -0.007528987 0.008131151 0.001910330 -0.013794519 0.016493532 0.001300196 0.001094174 -0.017257508 0.001023725 0.015801844 0.020212486 -0.007603520 0.006028334 -0.007755393 0.003274606 -0.002799874 -0.004830760 0.005857826 -0.003383983 -0.004401464 -0.006010461 0.002696175 0.004296721 0.005974586 0.002773846 0.004605809 -0.005686698 0.002505076 0.004235204 -0.005517528 0.003233493 0.003326066 0.005741548 -0.002746372 -0.004381152 -0.005970147 -0.003129537 -0.004427871 0.005916400 -0.003457646 -0.001347975 -0.006487254 -0.003915919 -0.002146234 0.006107399 0.004048594 0.004109538 -0.005692842 0.004337949 0.004066235 0.005547170 -0.006006430 0.005917314 0.000128989 -0.003499161 -0.003780036 -0.005338664 -0.003192390 -0.003762869 0.005461965 -0.004660922 -0.000850496 0.004767288 -0.004414877 -0.000105040 -0.005007133 0.005498864 -0.000547173 0.003639100 0.005667510 -0.000017325 -0.003397998 -0.001164046 0.002644801 0.000178584 -0.005414578 0.004024364 0.000338486 -0.006802149 -0.002525700 -0.000632824 0.005074408 0.003811258 0.000158555 0.005719005 -0.002258689 -0.000199774 -0.001721768 0.008391001 0.004690452 -0.009039960 0.001943766 -0.002070654 0.004619079 -0.000602821 0.004477819 -0.000577562 -0.003044261 -0.005302299 0.002131285 0.006299669 -0.002138749 0.030521990 0.007155387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -984.364208419515 -984.364484104523 -0.000275685008 -984.364484104873 -0.000000000349 -984.364499473693 -0.000015368821 -984.364495701940 0.000003771754 -984.364502291799 -0.000006589859 -984.364504529168 -0.000002237369 -984.364504586763 -0.000000057595 -984.364504587488 -0.000000000726 -984.364504587657 -0.000000000168 -984.364504587663 -0.000000000006 -984.364504588 11 9.791077069241e+02 -5.700219007114e+03 2.030014842393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796250 -13.990610 -9.970523 -9.962050 -9.938164 -9.929379 -9.914888 -9.911536 -9.911508 -9.905869 -9.905694 -9.905341 -9.899753 -9.898727 -9.897882 -9.896706 -9.895143 -9.892267 -9.887260 -9.885186 -9.885090 -9.883647 -9.882866 -9.876839 -0.972193 -0.847225 -0.781059 -0.765560 -0.726343 -0.715618 -0.704989 -0.685121 -0.680598 -0.668267 -0.667614 -0.640275 -0.604554 -0.589340 -0.569080 -0.549825 -0.544481 -0.542429 -0.521021 -0.510924 -0.507594 -0.498572 -0.485071 -0.463069 -0.435129 -0.433849 -0.424368 -0.418003 -0.409256 -0.402665 -0.396770 -0.390717 -0.381228 -0.379468 -0.376472 -0.365823 -0.359486 -0.358313 -0.357798 -0.355063 -0.354274 -0.343530 -0.338305 -0.329838 -0.325734 -0.322290 -0.315966 -0.312889 -0.301234 -0.300249 -0.296646 -0.289178 -0.285822 -0.282611 -0.275961 -0.274056 -0.269603 -0.267933 -0.258487 -0.231563 -0.223420 -0.219198 -0.195949 -0.177829 -0.081182 -0.040680 -0.030677 -0.016188 0.018076 0.050691 0.080206 0.086042 0.086582 0.090243 0.093563 0.098251 0.103696 0.109992 0.110824 0.112247 0.118563 0.121276 0.139428 0.143880 0.145050 0.149421 0.151075 0.155010 0.157521 0.157808 0.160431 0.161019 0.162380 0.166581 0.168843 0.170048 0.177584 0.179386 0.179453 0.182084 0.189712 0.192820 0.194063 0.198528 0.202835 0.204633 0.205070 0.212692 0.217286 0.225968 0.229273 0.230881 0.244062 0.245709 0.250222 0.256390 0.257206 0.265011 0.267373 0.272763 0.280740 0.281043 0.286910 0.291207 0.298886 0.303212 0.304238 0.307666 0.309647 0.315329 0.318072 0.323926 0.325019 0.333969 0.336131 0.338815 0.342359 0.349189 0.352432 0.357914 0.358993 0.362956 0.368460 0.374854 0.378008 0.383605 0.385370 0.389781 0.393604 0.401662 0.404493 0.408810 0.410311 0.413925 0.417168 0.428243 0.431393 0.434311 0.439036 0.441058 0.447024 0.454724 0.459169 0.472602 0.473837 0.478543 0.485508 0.495807 0.504025 0.507913 0.512605 0.528916 0.534778 0.541496 0.554116 0.561935 0.567156 0.591588 0.601973 0.620940 0.624010 0.635789 0.643575 0.651776 0.661546 0.676790 0.688601 0.698669 0.708283 0.717002 0.733394 0.763252 0.782257 0.802738 0.811517 0.842246 0.849398 0.861701 0.867401 0.888487 0.906862 0.916062 0.921228 0.935437 0.939775 0.950841 0.959236 0.967283 0.983108 0.986413 0.991634 1.000789 1.007394 1.019362 1.040962 1.043455 1.049069 1.051884 1.059717 1.064329 1.069499 1.073962 1.083845 1.087253 1.091491 1.094818 1.104281 1.129973 1.156241 1.162572 1.167151 1.169794 1.185216 1.190990 1.197664 1.208194 1.231933 1.270599 1.276938 1.288901 1.293761 1.325888 1.364311 1.380012 1.416870 1.470358 1.474101 1.523196 1.538653 1.787337 22.290407 22.363415 22.492836 22.500815 22.513415 22.550457 22.570461 22.579183 22.584479 22.592364 22.616338 22.621759 22.642053 22.661433 22.674675 22.682065 22.688796 22.696511 22.719490 22.727683 22.779782 22.792587 31.571602 41.557935 29.116003 22.045537 15.957003 15.959573 15.954403 15.955916 15.954628 15.954229 15.954254 15.955493 15.954035 15.954802 15.954518 15.954746 15.956337 15.954668 15.954412 15.956858 15.958101 15.958114 15.958960 15.958195 15.958261 15.957735 2.530432 1.899241 1.532355 1.526978 1.352271 1.545723 1.425611 1.554991 1.587353 1.595114 1.574828 1.568987 1.544751 1.520651 1.577577 1.472176 1.519272 1.449052 1.527889 1.222187 1.253572 1.305218 1.449111 1.273716 1.040198 1.284912 1.000418 1.245534 1.154994 1.402952 1.270437 1.068955 1.233713 1.188367 1.100278 1.183726 1.056094 1.179663 1.118676 1.302153 1.274660 1.272276 1.253506 1.322077 1.136248 1.119741 1.226023 1.536228 1.374127 1.258791 1.233147 1.209255 1.210700 1.978138 1.173683 1.074608 1.010078 1.445668 1.513787 1.147228 1.456293 1.177023 1.759320 1.554346 1.616978 1.375021 1.367683 1.606770 1.719610 2.063798 1.183858 1.001769 1.139429 1.062712 0.987281 1.140737 1.503990 1.368509 1.300804 1.283077 1.169231 1.196601 1.225837 1.251859 1.095768 0.844118 1.280457 1.309713 1.215014 1.219941 1.283980 1.147435 1.295597 1.394067 1.510091 1.262575 1.272044 1.112604 1.104766 0.887466 1.371451 1.367135 1.233959 1.100371 1.508663 1.119493 1.209953 1.293527 1.281218 1.407555 1.197642 1.326352 1.464895 1.564352 1.401362 1.320581 1.271044 1.397656 1.560813 1.389593 1.266500 1.288278 1.378585 1.394502 1.400357 1.478157 1.356299 1.437684 1.034094 1.728073 1.793888 1.313534 1.371283 1.468884 1.471754 1.626941 1.783033 1.495180 1.680684 1.941309 1.605652 1.394836 1.754842 1.894605 1.505652 1.827196 2.205967 1.766727 1.815278 1.528063 1.621031 1.844704 1.623279 2.015350 2.296502 2.177894 1.618785 1.977178 2.032180 2.405185 2.108884 2.243362 1.854639 2.187208 2.086741 1.840472 2.047918 2.322336 1.640099 2.417123 2.112816 2.183716 1.878681 1.748950 2.148833 1.915159 2.198533 2.403651 2.195856 2.691785 2.797626 3.271150 2.173108 2.125222 1.966523 2.681240 2.060812 2.128328 1.870679 1.933846 1.984141 2.380417 2.226297 2.541165 2.721622 2.489831 3.094424 2.992973 2.594150 2.749830 2.917097 2.786770 2.943082 2.989482 3.012941 2.940129 2.931151 3.031499 2.868380 2.649328 2.877555 3.009612 2.987046 3.063909 2.961761 2.898195 2.918564 2.913238 2.854897 2.453435 2.608279 2.644216 2.855064 2.575513 2.744410 2.942983 2.601430 2.716704 2.541140 2.964105 2.569373 2.541921 2.596317 2.552096 2.612484 2.587035 2.596764 2.661588 2.772249 2.800126 2.690377 2.691926 2.780526 2.768838 2.762264 2.932246 2.917153 3.626143 3.220167 5.389084 57.409716 57.409099 57.405330 57.417019 57.410761 57.414408 57.407406 57.412878 57.408066 57.400173 57.407613 57.382917 57.399333 57.389779 57.389417 57.382169 57.372129 57.381243 57.397785 57.398696 57.381625 57.382562 80.067498 105.841967 9.791077069241D+02 PT10195.600S 2017-07-17T22:31:07.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|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 1.13220 0.85948 0.93760 0.88606 1.06520 1.14599 1.26784 0.23394 0.27610 0.43414 1.15965 0.83040 0.87282 0.79875 1.00027 1.08450 0.86545 0.02584 0.18522 0.27186 1.17427 0.81420 0.72518 0.60302 0.87130 0.88156 0.92088 0.06787 0.11098 0.21215 1.17427 0.81419 0.72540 0.60228 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0.22298 0.21545 1.17429 0.81393 0.75556 0.40214 0.91159 0.92977 0.80127 -0.15292 -0.32520 0.21053 1.17436 0.81396 0.75156 0.55837 0.93737 0.93930 0.75255 0.13667 0.09422 0.24215 1.17436 0.81397 0.75513 0.55171 0.92540 0.96177 0.73940 0.05341 0.17182 0.21696 1.17439 0.81398 0.78039 0.25490 0.78336 0.97404 0.80909 -0.00927 -0.11727 0.18473 1.17427 0.81407 0.74647 0.52568 0.92781 0.93376 0.80173 0.02334 0.16330 0.27481 1.17431 0.81405 0.74919 0.53776 0.94141 0.92388 0.78247 0.08449 0.11928 0.24519 1.17433 0.81422 0.74793 0.58701 0.91548 0.77378 0.93172 0.07737 0.08336 0.15690 1.17419 0.81430 0.72711 0.67631 0.87584 0.93084 0.92907 0.13083 0.20799 0.22227 0.51940 0.27955 0.51933 0.28162 0.51929 0.28019 0.51918 0.28244 0.51893 0.26965 0.51881 0.26807 0.51913 0.28526 0.51913 0.28567 0.51843 0.27242 0.51828 0.27456 0.51968 0.27894 0.51968 0.27936 0.51642 0.26657 0.51576 0.27270 0.51574 0.27247 0.52108 0.23823 0.52109 0.23867 0.51829 0.23383 0.51835 0.23424 0.51524 0.25692 0.51963 0.24374 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0.26595 1.17431 0.81422 0.72370 0.61853 0.86184 0.88042 0.90956 0.06038 0.12937 0.18827 1.17431 0.81422 0.72379 0.61917 0.86318 0.87797 0.91006 0.06284 0.13563 0.19528 1.17433 0.81420 0.72600 0.61765 0.86000 0.87091 0.91457 0.07336 0.12181 0.21526 1.17432 0.81424 0.72508 0.61097 0.86162 0.87860 0.90877 0.06205 0.12633 0.18978 1.17426 0.81415 0.72070 0.69305 0.86405 0.88455 0.92488 0.08699 0.15748 0.25504 1.17431 0.81428 0.72453 0.60691 0.85693 0.88029 0.91149 0.04935 0.14689 0.19145 1.17442 0.81395 0.75591 0.40706 0.90217 0.76858 0.90206 -0.14991 0.16010 -0.24720 1.17427 0.81436 0.72500 0.68413 0.86849 0.91486 0.91514 0.14118 0.22717 0.23158 1.17439 0.81403 0.75081 0.55017 0.92107 0.77879 0.91374 0.10674 0.25445 0.12931 1.17439 0.81400 0.74997 0.56373 0.91477 0.77486 0.92157 0.09428 0.24586 0.17375 1.17439 0.81401 0.75247 0.55922 0.92149 0.76602 0.92181 0.06023 0.22687 0.18620 1.17437 0.81404 0.75010 0.53757 0.92199 0.77955 0.91538 0.07976 0.26264 0.11620 1.17440 0.81407 0.76512 0.38448 0.83990 0.81151 0.92510 -0.04814 0.16986 -0.06948 1.17445 0.81400 0.76921 0.54015 0.91921 0.84677 0.80684 0.06191 0.22983 0.22801 1.17434 0.81395 0.75425 0.42997 0.90419 0.86589 0.84435 -0.12165 -0.10141 -0.01065 1.17440 0.81398 0.75093 0.57679 0.91964 0.85671 0.82749 0.10230 0.15916 0.19974 1.17440 0.81400 0.75516 0.56181 0.92322 0.86206 0.81849 0.07742 0.18684 0.18589 1.17449 0.81402 0.77938 0.30574 0.76484 0.89555 0.86234 -0.03177 0.01368 0.07937 1.17430 0.81412 0.74432 0.53501 0.91900 0.87382 0.84883 0.04514 0.19963 0.20982 1.17435 0.81408 0.74908 0.55351 0.92537 0.86001 0.84256 0.05936 0.17284 0.21055 1.17442 0.81421 0.74804 0.60962 0.84664 0.83392 0.89897 0.05390 0.12028 0.14546 1.17422 0.81433 0.72520 0.69119 0.86132 0.93047 0.92817 0.12400 0.21758 0.21743 0.51360 0.29608 0.51369 0.29485 0.51353 0.29533 0.51358 0.29483 0.51373 0.27645 0.51397 0.27622 0.51355 0.29862 0.51352 0.29881 0.51373 0.27984 0.51279 0.28119 0.51417 0.29070 0.51415 0.29061 0.51140 0.27339 0.51096 0.27946 0.51094 0.27935 0.51637 0.25205 0.51644 0.25366 0.51343 0.23799 0.51561 0.24957 0.51442 0.27323 0.51519 0.26005 0.51060 0.21166 0.51640 0.23816 0.51141 0.23738 0.51451 0.27500 0.51453 0.27502 0.50828 0.25826 0.50826 0.25828 0.50748 0.28437 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259354 -0.079700 -0.360615 -0.376440 -0.388084 -0.351764 -0.575159 -0.356415 0.512862 -0.696161 -0.393480 -0.427179 -0.382714 -0.351611 0.233185 -0.390368 0.446758 -0.381136 -0.359306 0.342359 -0.364001 -0.361693 -0.245455 -0.683899 0.190326 0.191460 0.191139 0.191591 0.209820 0.209810 0.187829 0.187669 0.206428 0.206017 0.195129 0.195240 0.215215 0.209585 0.209712 0.231575 0.229897 0.248585 0.234823 0.212353 0.224768 0.277744 0.245441 0.251204 0.210493 0.210456 0.233462 0.233453 0.208145 0.00000 5.31688982e-01 9.82312220e-01 -6.94599150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3514 2.4968 -1.7655 3.3432 -109.1130 -144.9083 -140.1957 16.7919 -8.6466 -6.8927 22.2927 -13.5026 -8.7900 16.7919 -8.6466 -6.8927 428.3042 -46.5504 15.2279 64.0331 93.4339 -54.5626 22.8556 -23.7012 6.3907 -21.1156 -30726.0747 -1328.1640 -598.6923 1194.5970 -324.8814 76.3957 11.4627 223.6050 22.7490 -5573.4821 -5636.9953 -308.6883 -173.0841 36.4670 26.7308 0 -984.3645046 7.935E-9 9.144E-6 16.5740467,-10.0388617,-6.535185,12.4843319,-6.4285345,-5.124531 C01 [X(C22H29N1O1)] 0.531689 0.9823122 -0.6945992 @ 0.000012954 0.000023363 -0.000027311 0.000020716 -0.000024365 0.000044073 -0.000001513 -0.000001811 -0.000001525 -0.000009165 -0.000001090 -0.000001267 0.000009949 -0.000016417 -0.000002613 0.000011677 -0.000003023 0.000002531 -0.000021172 0.000017270 0.000005527 -0.000008146 0.000003289 -0.000006990 0.000013467 0.000000058 0.000010405 0.000001628 -0.000001564 0.000003849 -0.000002800 0.000000711 0.000009795 0.000007382 -0.000014103 -0.000001174 0.000014291 -0.000005920 -0.000005169 -0.000010060 0.000001797 0.000001062 -0.000016567 0.000014592 -0.000011875 0.000004391 0.000023287 -0.000027266 -0.000024770 -0.000013764 0.000001207 0.000011271 0.000002860 -0.000007059 0.000001270 0.000008574 0.000006646 0.000006108 -0.000005349 0.000015683 -0.000013821 0.000005987 -0.000007178 0.000005399 0.000004643 -0.000006558 -0.000014611 -0.000009125 0.000027997 0.000009264 -0.000008752 -0.000010713 -0.000004402 -0.000000584 0.000001543 0.000007209 -0.000004237 0.000003358 0.000005139 -0.000000035 -0.000000032 -0.000004643 0.000000014 -0.000003944 -0.000003392 0.000004174 0.000000405 -0.000002424 -0.000002679 -0.000000666 0.000000668 -0.000006318 -0.000001210 -0.000003040 0.000002595 0.000001169 0.000002461 -0.000006990 0.000002295 0.000005106 -0.000001837 0.000003071 -0.000001219 -0.000001933 -0.000003068 0.000002937 -0.000000497 -0.000000743 -0.000000349 0.000000502 -0.000006838 -0.000000763 -0.000005184 -0.000003080 -0.000000858 0.000001333 -0.000000927 -0.000000373 0.000005228 0.000001443 -0.000000927 0.000002594 0.000001619 0.000001836 0.000007257 0.000005488 0.000003038 -0.000004356 -0.000000728 -0.000002088 -0.000003257 0.000000952 -0.000003133 -0.000000423 -0.000001951 0.000001894 0.000003405 0.000004167 -0.000004009 -0.000004463 -0.000003459 -0.000000093 0.000002482 0.000002088 0.000002613 0.000006529 -0.000012805 -0.000006835 -0.000007997 -0.000001684 -0.000002838 0.000000532 0.000001420 0.000005072 0.000007591 -0.000000896 -0.000003729 0.000005404 0.000000934 294.2414999999998 AuxInfo=1/0/N:10,24,8,23,6,4,3,5,7,11,12,18,19,13,14,21,22,16,9,17,15,20,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s2s13s14;s2;s16;s17;s17;s1;s18s20;s19s20;s1;s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000142374 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:10,24,8,23,6,4,3,5,7,11,12,18,19,13,14,21,22,16,9,17,15,20,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s2s13s14;s2;s16;s17;s17;s1;s18s20;s19s20;s1;s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21922.inp" -scrdir="/scratch/" chk=000142374-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 000142374 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000118 0.000028 0.086180 0.023755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1706.7319958322 298 692 298 88 88 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 C22H29NO 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 0 294.2414999999998 AuxInfo=1/0/N:10,24,8,23,6,4,3,5,7,11,12,18,19,13,14,21,22,16,9,17,15,20,2,1/E:(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s11;s12;s2s13s14;s2;s16;s17;s17;s1;s18s20;s19s20;s1;s23;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9117683 0.0407575 0.0399624 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= 20503 NPrTT= 102969 LenC2= 13246 LenP2D= 40593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 255 257 257 257 257 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.909909481679 -984.079542506530 -0.169633024851 -984.334555921284 -0.255013414754 -984.336854837179 -0.002298915895 -984.361583690854 -0.024728853675 -984.364113326940 -0.002529636085 -984.364378414328 -0.000265087388 -984.364391370167 -0.000012955838 -984.364416086205 -0.000024716039 -984.364420614382 -0.000004528177 -984.364418906849 0.000001707533 -984.364421154344 -0.000002247495 -984.364421206088 -0.000000051744 -984.364421206905 -0.000000000817 -984.364421207052 -0.000000000146 -984.364421207056 -0.000000000005 -984.364421207 16 9.791080374869e+02 -5.700219691233e+03 2.030015236707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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= 939523264 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= 530000000 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= 1.85D-14 1.00D-09 XBig12= 1.31D+03 2.85D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 3.10D+02 2.42D+00. 159 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 8.93D-01 7.28D-02. 158 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.73D-04 1.29D-03. 79 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 3.78D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 2.10D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.47D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 723 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 537.478 -47.576 193.207 11.877 27.813 186.637 804.505 -107.059 356.807 23.981 92.650 363.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4924.600S 2017-07-17T22:51:54.000+02:00 -18.79624 -13.99061 -9.97052 -9.96205 -9.93816 -9.92938 -9.91488 -9.91153 -9.91150 -9.90587 -9.90569 -9.90533 -9.89975 -9.89872 -9.89788 -9.89670 -9.89514 -9.89226 -9.88726 -9.88518 -9.88509 -9.88364 -9.88286 -9.87684 -0.97219 -0.84722 -0.78105 -0.76556 -0.72634 -0.71562 -0.70499 -0.68512 -0.68060 -0.66826 -0.66761 -0.64027 -0.60455 -0.58934 -0.56908 -0.54982 -0.54448 -0.54243 -0.52102 -0.51092 -0.50759 -0.49857 -0.48507 -0.46307 -0.43513 -0.43385 -0.42437 -0.41800 -0.40925 -0.40266 -0.39677 -0.39072 -0.38123 -0.37947 -0.37647 -0.36582 -0.35948 -0.35831 -0.35780 -0.35506 -0.35427 -0.34353 -0.33830 -0.32984 -0.32573 -0.32229 -0.31597 -0.31289 -0.30123 -0.30025 -0.29665 -0.28918 -0.28582 -0.28261 -0.27596 -0.27406 -0.26960 -0.26793 -0.25849 -0.23156 -0.22342 -0.21919 -0.19595 -0.17783 -0.08118 -0.04068 -0.03067 -0.01619 0.01808 0.05070 0.08021 0.08604 0.08658 0.09024 0.09356 0.09825 0.10370 0.11000 0.11083 0.11225 0.11856 0.12127 0.13943 0.14388 0.14505 0.14942 0.15108 0.15501 0.15752 0.15781 0.16043 0.16102 0.16238 0.16658 0.16884 0.17005 0.17759 0.17939 0.17945 0.18209 0.18972 0.19282 0.19406 0.19853 0.20284 0.20464 0.20507 0.21269 0.21728 0.22597 0.22928 0.23088 0.24406 0.24571 0.25022 0.25640 0.25722 0.26501 0.26738 0.27276 0.28074 0.28105 0.28692 0.29120 0.29890 0.30322 0.30425 0.30768 0.30965 0.31533 0.31807 0.32394 0.32503 0.33398 0.33614 0.33882 0.34237 0.34918 0.35243 0.35791 0.35899 0.36295 0.36846 0.37487 0.37801 0.38360 0.38538 0.38981 0.39363 0.40167 0.40447 0.40879 0.41031 0.41394 0.41717 0.42824 0.43140 0.43433 0.43902 0.44106 0.44702 0.45472 0.45918 0.47261 0.47383 0.47855 0.48552 0.49581 0.50401 0.50791 0.51260 0.52892 0.53478 0.54150 0.55412 0.56195 0.56716 0.59158 0.60197 0.62094 0.62401 0.63579 0.64357 0.65178 0.66155 0.67679 0.68862 0.69867 0.70830 0.71698 0.73340 0.76326 0.78227 0.80275 0.81152 0.84225 0.84940 0.86171 0.86741 0.88848 0.90686 0.91607 0.92123 0.93544 0.93978 0.95084 0.95924 0.96729 0.98311 0.98641 0.99163 1.00079 1.00739 1.01936 1.04097 1.04346 1.04908 1.05189 1.05973 1.06433 1.06950 1.07396 1.08385 1.08725 1.09149 1.09481 1.10428 1.12997 1.15624 1.16258 1.16715 1.16979 1.18521 1.19099 1.19766 1.20820 1.23193 1.27060 1.27693 1.28891 1.29376 1.32588 1.36431 1.38000 1.41686 1.47036 1.47410 1.52318 1.53864 1.78734 22.29041 22.36342 22.49283 22.50082 22.51342 22.55046 22.57047 22.57919 22.58449 22.59237 22.61635 22.62175 22.64206 22.66144 22.67468 22.68207 22.68880 22.69652 22.71950 22.72769 22.77979 22.79259 31.57160 41.55794 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259379 -0.079704 -0.360577 -0.376408 -0.388156 -0.351739 -0.575027 -0.356364 0.512748 -0.696177 -0.393333 -0.427095 -0.382749 -0.351570 0.233155 -0.390382 0.446807 -0.381190 -0.359329 0.342467 -0.364103 -0.361678 -0.245423 -0.683902 0.190307 0.191454 0.191129 0.191571 0.209806 0.209828 0.187818 0.187650 0.206396 0.205968 0.195106 0.195225 0.215220 0.209585 0.209709 0.231519 0.229875 0.248595 0.234803 0.212365 0.224780 0.277755 0.245453 0.251206 0.210472 0.210459 0.233463 0.233448 0.208143 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.259379 -0.079704 0.021184 0.006293 0.031477 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7641 12.0132 18.1570 29.8769 35.9925 45.3462 53.0151 64.5058 84.1352 88.5903 112.1755 120.4521 123.2371 132.7002 138.8818 151.0466 181.6524 211.3053 218.2730 225.2094 245.7777 258.2701 290.1739 325.3390 354.2766 360.9451 393.7895 403.2608 410.9172 420.0894 428.0856 462.1321 483.6329 516.6099 532.9507 560.9363 616.7308 630.7682 637.6045 720.0614 727.7638 730.5680 739.9951 746.4220 759.3406 786.0853 804.6934 818.8365 826.2816 830.6381 831.5219 843.5477 852.3546 867.5193 888.2417 900.8045 904.4268 935.9278 948.4063 969.1824 978.4646 989.0533 991.1087 995.2636 999.0379 1004.7948 1026.9868 1034.1661 1038.3614 1070.6644 1073.2395 1081.0269 1111.0748 1116.8048 1117.9336 1123.6308 1134.5220 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