Gaussian 09 GINC-KIMIK2067 CBGUSER 000268079 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.2529999999997 0 1 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,13,14,17,18,19,20,15,16,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:56O1O1NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s1s5;s2s6;s15;s16;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s5;s6;s21;s22;s23;s24;s25;s26;s27;s28;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22546.inp" -scrdir="/scratch/" chk=000268079.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268079 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 16 16 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 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 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 15 16 9 11 37 10 12 38 13 15 43 14 16 44 19 53 54 20 55 56 10 29 30 31 32 13 33 34 14 35 36 39 40 41 42 17 18 19 21 20 22 23 24 25 45 26 46 27 47 28 48 27 49 28 50 51 52 1.2289 1.23 1.4948 1.4931 1.0263 1.4958 1.4945 1.0281 1.4801 1.3971 1.0128 1.4798 1.3967 1.0129 1.3943 1.0229 1.0072 1.3937 1.0228 1.007 1.5428 1.1128 1.1121 1.1119 1.1126 1.5454 1.1099 1.1138 1.5447 1.1114 1.1121 1.1194 1.111 1.1173 1.113 1.4851 1.4841 1.4216 1.4061 1.4218 1.4065 1.4239 1.4242 1.3887 1.0918 1.3883 1.0919 1.3839 1.0865 1.3836 1.0866 1.4074 1.0859 1.4077 1.086 1.0913 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 12 13 13 15 14 14 16 19 19 53 20 20 55 3 3 3 10 10 29 4 4 4 9 9 31 3 3 3 13 13 33 4 4 4 14 14 35 5 5 5 11 11 39 6 6 6 12 12 41 1 1 5 2 2 6 15 15 19 16 16 20 7 7 17 8 8 18 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 37 37 12 38 38 15 43 43 16 44 44 53 54 54 55 56 56 10 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 39 40 39 40 40 12 41 42 41 42 42 5 17 17 6 18 18 19 21 21 20 22 22 17 23 23 18 24 24 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 25 51 51 26 52 52 111.9622 109.6167 109.4428 111.5398 109.3976 109.1976 120.9901 116.8588 121.408 120.6925 116.841 121.6633 118.117 118.4096 114.1835 118.2047 118.5074 114.3035 108.1014 108.4139 113.6308 110.0103 109.9753 106.674 108.17 108.3727 113.6693 110.2142 109.8044 106.5847 107.4088 113.3932 109.6663 111.0314 108.8791 106.4007 107.6813 108.7876 113.6499 110.1381 109.9136 106.6572 110.7816 109.5901 108.8813 109.3366 111.3582 106.8013 110.7099 109.124 109.1037 110.2406 110.4126 107.1685 119.9901 123.4404 116.5694 119.7279 123.5065 116.7656 119.6829 121.4114 118.864 119.7215 121.408 118.8315 121.2847 119.17 119.4425 121.3047 119.1442 119.4507 121.321 119.4359 119.2361 121.3392 119.4353 119.2186 120.0042 119.6505 120.3451 120.0097 119.6405 120.3497 119.6089 120.5293 119.8604 119.6143 120.5335 119.8511 120.724 119.9111 119.3631 120.7205 119.9233 119.3546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 37 37 37 9 9 9 37 37 37 12 12 12 38 38 38 10 10 10 38 38 38 15 15 15 43 43 43 13 13 43 43 16 16 16 44 44 44 14 14 44 44 53 53 54 54 55 55 56 56 3 3 3 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 5 5 2 2 6 6 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 7 7 17 17 8 8 18 18 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 10 29 30 10 29 30 13 33 34 13 33 34 9 31 32 9 31 32 14 35 36 14 35 36 11 39 40 11 39 40 1 17 1 17 12 41 42 12 41 42 2 18 2 18 17 23 17 23 18 24 18 24 4 31 32 4 31 32 4 31 32 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 42 19 21 19 21 20 22 20 22 7 23 7 23 25 45 25 45 8 24 8 24 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 25 51 25 51 26 52 26 52 23 51 23 51 24 52 24 52 -176.1311 -56.9048 61.5035 62.2173 -178.5564 -60.148 163.114 -73.8317 44.9388 -75.1346 47.9197 166.6902 178.4044 58.9189 -59.3733 -60.6802 179.8343 61.5421 -174.1012 -54.7517 63.9021 64.8667 -175.7838 -57.13 97.5856 -23.1434 -139.6295 -72.6733 166.5976 50.1116 1.3352 -178.5477 171.1484 -8.7345 94.5676 -26.9366 -143.7272 -75.337 163.1588 46.3681 1.3577 -178.6202 170.7692 -9.2088 19.9716 -163.7354 164.7672 -18.9399 19.6918 -163.9728 165.0513 -18.6133 -178.0608 -59.7432 57.3786 63.7282 -177.9541 -60.8323 -53.4833 64.8344 -178.0438 169.104 -70.0166 47.768 44.6077 165.487 -76.7283 -72.2123 48.6671 166.4517 174.6779 -64.4781 53.7454 56.1923 177.0363 -64.7401 -61.0381 59.806 178.0295 -32.1306 145.4933 147.7479 -34.6282 -31.2771 146.4258 148.6999 -33.5971 -3.8672 179.8498 178.4482 2.1652 -179.4841 -0.4558 -1.8412 177.1871 -3.7874 179.8882 178.4505 2.126 -179.5259 -0.4892 -1.803 177.2337 -177.4032 2.4868 -1.041 178.849 -177.4254 2.4499 -1.021 178.8543 0.3525 179.9407 -178.6778 0.9105 0.3349 179.946 -178.7038 0.9072 -0.4675 -179.989 179.6433 0.1219 -0.4674 -179.9965 179.6583 0.1292 0.8267 -179.6493 -178.7643 0.7597 0.8251 -179.6432 -178.7887 0.7431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 15046 LenP2D= 45974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.61D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00131 0.00222 0.00242 0.00255 0.00366 0.00425 0.00442 0.00450 0.00691 0.01042 0.01088 0.01110 0.01355 0.01626 0.01657 0.01684 0.01743 0.01777 0.01785 0.01811 0.01839 0.01841 0.01982 0.01999 0.02012 0.02035 0.02048 0.02059 0.02095 0.02100 0.02129 0.02135 0.02145 0.02164 0.02194 0.02211 0.02841 0.04055 0.04127 0.04156 0.04218 0.04254 0.04314 0.04541 0.05349 0.05389 0.05415 0.05455 0.05464 0.05493 0.05505 0.05847 0.08672 0.08775 0.08897 0.08945 0.09319 0.09380 0.11639 0.11848 0.12420 0.12465 0.12572 0.12603 0.12651 0.12723 0.13631 0.15638 0.15685 0.15920 0.15992 0.15998 0.15999 0.15999 0.16003 0.16010 0.16027 0.16034 0.16051 0.16203 0.20449 0.21791 0.21851 0.21900 0.21928 0.22000 0.22010 0.22037 0.22280 0.22520 0.22537 0.22746 0.23039 0.23322 0.24482 0.24537 0.24930 0.24954 0.25007 0.25054 0.26045 0.28139 0.28193 0.28596 0.30013 0.31663 0.31758 0.32022 0.32226 0.32281 0.32319 0.32334 0.32382 0.32395 0.32425 0.32457 0.32537 0.32759 0.32890 0.32972 0.33100 0.33803 0.34397 0.34592 0.34608 0.34665 0.34686 0.34728 0.35215 0.35262 0.35282 0.35411 0.37208 0.37546 0.38218 0.40151 0.40953 0.42820 0.42968 0.43194 0.43640 0.43833 0.43864 0.43953 0.44514 0.44845 0.45494 0.45908 0.46145 0.46385 0.46451 0.46509 0.46567 0.46610 0.46855 0.47741 0.49603 0.66188 0.76287 0.79020 0.91176 RFO step: Lambda=-9.02569577D-08. 1 2 3 0.00259072 0.00000289 0.00000000 0.00000126 0.00000009 0.00000009 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 R57 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 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2.79448 2.78789 1.94692 2.79662 2.79163 1.94803 2.77983 2.62009 1.92515 2.77765 2.62013 1.92556 2.60671 1.94901 1.92105 2.60683 1.94854 1.92101 2.91184 2.09590 2.10994 2.09758 2.10858 2.92520 2.11588 2.08837 2.92417 2.09439 2.10888 2.08215 2.09340 2.08749 2.08748 2.82039 2.81984 2.73362 2.69181 2.73328 2.69156 2.70766 2.70759 2.65473 2.07337 2.65479 2.07339 2.64700 2.07312 2.64708 2.07309 2.68479 2.06779 2.68481 2.06777 2.07131 2.07130 2.01457 1.94283 1.94995 2.00780 1.93530 1.93311 2.12053 2.07039 2.08588 2.12252 2.06744 2.08716 2.03823 2.10167 2.14170 2.03871 2.10193 2.14098 1.93099 1.87653 1.98833 1.90607 1.89449 1.86504 1.92769 1.87996 1.98513 1.90993 1.89357 1.86566 1.92023 1.98421 1.89277 1.91032 1.88390 1.86917 1.91066 1.88627 1.98658 1.91400 1.89399 1.87131 1.96786 1.89477 1.89221 1.89101 1.92425 1.89221 1.96922 1.87032 1.91481 1.90537 1.90910 1.89331 2.08153 2.14038 2.06125 2.08251 2.14006 2.06058 2.08664 2.13080 2.06574 2.08711 2.12978 2.06629 2.11692 2.09643 2.06982 2.11682 2.09671 2.06965 2.13576 2.09168 2.05525 2.13538 2.09114 2.05614 2.11677 2.06965 2.09670 2.11658 2.06977 2.09677 2.07459 2.10366 2.10490 2.07455 2.10371 2.10488 2.10272 2.08638 2.09401 2.10290 2.08630 2.09390 -3.02423 -0.94415 1.11902 1.01248 3.09256 -1.12745 2.91875 -1.21496 0.86190 -1.12148 1.02800 3.10487 3.08124 0.99628 -1.06806 -0.99146 -3.07642 1.14243 -3.02606 -0.94220 1.13437 1.04551 3.12938 -1.07724 1.49870 -0.59670 -2.64892 -1.52105 2.66674 0.61452 -0.02348 3.12633 2.99521 -0.13817 1.57923 -0.51847 -2.57065 -1.44368 2.74180 0.68962 -0.01729 3.13224 3.00431 -0.12934 0.07628 -3.06933 -3.12408 0.01351 0.07966 -3.06636 -3.12048 0.01668 3.13743 -1.07901 0.95065 1.07528 -3.14116 -1.11150 -0.95205 1.11470 -3.13882 3.09727 -1.08835 0.97980 0.90509 3.00266 -1.21238 -1.12359 0.97398 3.04213 -3.09971 -1.02225 1.04696 1.11677 -3.08895 -1.01974 -0.92213 1.15534 -3.05864 -0.18446 2.95453 2.94862 -0.19557 -0.20080 2.94042 2.93257 -0.20939 0.04200 -3.09564 -3.09708 0.04846 3.10792 -0.06817 -0.03625 3.07085 0.04482 -3.09241 -3.09642 0.04954 3.10557 -0.07170 -0.03640 3.06952 3.11662 -0.01290 -0.02887 3.12479 3.11621 -0.01275 -0.02969 3.12454 0.00244 3.13398 -3.10535 0.02619 0.00138 3.13309 -3.10522 0.02649 -0.00525 -3.13385 3.12408 -0.00452 -0.00563 -3.13372 3.12314 -0.00495 0.01885 -3.13579 -3.11268 0.01587 0.02016 -3.13499 -3.11154 0.01649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.009857 0.002591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.368561e-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 R57 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 15 16 9 11 37 10 12 38 13 15 43 14 16 44 19 53 54 20 55 56 10 29 30 31 32 13 33 34 14 35 36 39 40 41 42 17 18 19 21 20 22 23 24 25 45 26 46 27 47 28 48 27 49 28 50 51 52 1.2893 1.2897 1.4788 1.4753 1.0303 1.4799 1.4773 1.0309 1.471 1.3865 1.0188 1.4699 1.3865 1.0189 1.3794 1.0314 1.0166 1.3795 1.0311 1.0166 1.5409 1.1091 1.1165 1.11 1.1158 1.5479 1.1197 1.1051 1.5474 1.1083 1.116 1.1018 1.1078 1.1047 1.1046 1.4925 1.4922 1.4466 1.4245 1.4464 1.4243 1.4328 1.4328 1.4048 1.0972 1.4049 1.0972 1.4007 1.0971 1.4008 1.097 1.4207 1.0942 1.4208 1.0942 1.0961 1.0961 -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 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 9 9 11 10 10 12 13 13 15 14 14 16 19 19 53 20 20 55 3 3 3 10 10 29 4 4 4 9 9 31 3 3 3 13 13 33 4 4 4 14 14 35 5 5 5 11 11 39 6 6 6 12 12 41 1 1 5 2 2 6 15 15 19 16 16 20 7 7 17 8 8 18 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 37 37 12 38 38 15 43 43 16 44 44 53 54 54 55 56 56 10 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 39 40 39 40 40 12 41 42 41 42 42 5 17 17 6 18 18 19 21 21 20 22 22 17 23 23 18 24 24 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 25 51 51 26 52 52 115.4271 111.315 111.7239 115.0383 110.8853 110.7571 121.5015 118.6194 119.5114 121.6018 118.4557 119.5961 116.7842 120.4174 122.7071 116.8115 120.4333 122.6687 110.6414 107.5198 113.9209 109.2062 108.5455 106.8584 110.4485 107.7084 113.7422 109.4341 108.4927 106.8951 110.0255 113.683 108.4476 109.4514 107.9438 107.0929 109.474 108.0774 113.8213 109.663 108.5135 107.2217 112.7504 108.5588 108.4162 108.3546 110.2481 108.4137 112.8309 107.1667 109.7031 109.1668 109.3866 108.4775 119.2651 122.6376 118.0959 119.3077 122.6197 118.0706 119.5558 122.0857 118.3583 119.5812 122.0311 118.3877 121.291 120.1157 118.593 121.286 120.1291 118.5843 122.369 119.8409 117.7617 122.3484 119.8147 117.8064 121.2805 118.582 120.1338 121.2703 118.5886 120.1372 118.8651 120.5314 120.6009 118.8636 120.5342 120.5997 120.4774 119.5409 119.9775 120.4873 119.5369 119.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 37 37 37 9 9 9 37 37 37 12 12 12 38 38 38 10 10 10 38 38 38 15 15 15 43 43 43 13 13 43 43 16 16 16 44 44 44 14 14 44 44 53 53 54 54 55 55 56 56 3 3 3 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 5 5 2 2 6 6 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 7 7 17 17 8 8 18 18 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 10 29 30 10 29 30 13 33 34 13 33 34 9 31 32 9 31 32 14 35 36 14 35 36 11 39 40 11 39 40 1 17 1 17 12 41 42 12 41 42 2 18 2 18 17 23 17 23 18 24 18 24 4 31 32 4 31 32 4 31 32 5 39 40 5 39 40 5 39 40 6 41 42 6 41 42 6 41 42 19 21 19 21 20 22 20 22 7 23 7 23 25 45 25 45 8 24 8 24 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 25 51 25 51 26 52 26 52 23 51 23 51 24 52 24 -173.2814 -54.1015 64.1094 58.0052 177.1851 -64.6041 167.2724 -69.5733 49.4163 -64.216 58.9382 177.9278 176.5325 57.0726 -61.204 -56.8183 -176.2782 65.4452 -173.3581 -53.961 65.0225 59.9272 179.3243 -61.6922 86.004 -34.0611 -151.6406 -86.9982 152.9367 35.3571 -1.3241 179.101 171.617 -7.9579 90.362 -29.8294 -147.408 -82.8511 156.9575 39.379 -1.0192 179.4792 172.1181 -7.3835 4.3978 -175.8212 -178.9843 0.7966 4.5196 -175.7413 -178.7722 0.9669 179.7887 -61.8001 54.4929 61.6328 -179.956 -63.663 -54.5214 63.8897 -179.8172 177.4449 -62.3726 56.1246 51.845 172.0275 -69.4754 -64.3877 55.7948 174.292 -177.5682 -58.5316 60.0241 64.0162 -176.9472 -58.3915 -52.8055 66.2312 -175.2131 -10.5883 169.2623 168.9713 -11.1781 -11.4912 168.4753 167.9928 -12.0407 2.4348 -177.3494 -177.4214 2.7944 178.0577 -3.9222 -2.09 175.9302 2.5408 -177.2022 -177.4269 2.8301 177.9547 -4.0974 -2.0784 175.8695 178.548 -0.7533 -1.6651 179.0335 178.5574 -0.726 -1.6965 179.0201 0.1405 179.561 -177.9188 1.5016 0.0778 179.5063 -177.9093 1.5192 -0.3024 -179.5528 178.9883 -0.2622 -0.3216 -179.5499 178.9508 -0.2775 1.0869 -179.666 -178.3331 0.914 1.1527 -179.6224 -178.2754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.00081 0.00109 0.02221 -0.00042 -0.00060 0.01098 -0.00057 -0.02956 0.00038 0.00309 -0.00134 -0.00050 0.00481 -0.00226 0.01712 0.08465 -0.06300 -0.01436 0.01884 -0.00946 0.00469 -0.00109 0.00405 -0.00266 -0.00754 -0.01119 0.02669 -0.01880 0.01781 0.01175 0.04227 0.01719 0.01690 0.02015 -0.01585 -0.00572 0.04029 0.01500 -0.03669 -0.01356 -0.04331 0.02030 -0.01034 -0.00563 -0.00308 0.00381 -0.00057 0.00805 0.00433 -0.00088 0.00032 -0.00556 0.02356 -0.00685 0.00942 0.04726 -0.03372 0.02919 -0.02125 -0.01517 0.02409 0.02603 0.00643 -0.02030 0.03767 -0.06223 -0.00656 0.01411 -0.04719 -0.01274 -0.04120 0.01091 -0.02047 0.03153 0.03334 0.02224 0.01377 0.00535 0.01499 -0.01408 0.02572 -0.01396 0.00413 0.02167 -0.03153 -0.02088 0.02743 0.00998 0.00069 0.00051 0.05207 0.07057 -0.07087 0.00415 -0.06108 0.00683 0.01555 0.05186 -0.00104 0.03331 -0.04266 -0.04659 0.10174 -0.00525 0.04180 0.08714 -0.02677 -0.05667 0.03966 -0.01953 -0.07494 -0.01866 -0.03277 -0.05511 -0.02510 -0.03285 -0.04142 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0.00002 0.00007 0.00131 0.00002 0.00000 0.00013 0.00000 0.00067 0.00000 -0.00001 0.00000 0.00089 0.00000 -0.00060 0.00000 -0.00005 0.00000 0.00000 0.00021 0.00000 0.00001 0.00022 0.00000 0.00029 0.00000 0.00109 0.00000 -0.00002 0.00000 0.00019 0.00000 0.00729 0.00000 -0.00672 0.00638 0.00430 -0.00027 0.00220 0.00172 -0.01196 0.00106 -0.00487 0.00555 0.00461 0.00948 0.01128 -0.01098 -0.00781 -0.00609 -0.00030 0.02386 0.02623 -0.01483 0.02097 0.01894 0.00135 0.00019 0.01306 0.00613 0.11897 -0.00242 -0.00075 0.00167 -0.01235 -0.00578 -0.04053 0.03862 0.01263 0.00122 0.04119 -0.04010 -0.07211 0.04264 0.02083 -0.00699 0.01885 0.03359 0.00041 -0.01599 -0.00485 -0.02178 -0.00727 -0.00543 0.00379 -0.01123 -0.02100 -0.00548 0.00847 -0.03129 0.04274 0.02510 0.04016 -0.00139 0.01064 -0.00582 -0.00004 -0.01465 0.00072 0.03702 -0.02353 0.01470 -0.00002 0.00084 0.01049 -0.00063 -0.00269 -0.00031 0.00009 -0.11075 0.00141 0.06956 -0.03029 0.00098 0.04720 -0.02325 0.19406 1.11715 -0.83900 -0.21708 0.45168 -0.52974 -0.26383 -0.11397 -0.04632 0.05645 0.07974 0.04315 0.26572 -0.29353 0.17147 0.20441 0.31019 0.00854 0.16121 -0.08959 -0.30070 -0.05667 0.59913 0.16207 -0.31385 -0.26228 -0.53743 0.22778 -0.11259 -0.06360 -0.03641 0.02982 0.03023 0.10026 0.07956 -0.01021 -0.16362 -0.12432 0.56261 -0.04672 0.34753 0.40978 -0.04249 0.15871 0.11105 -0.10711 0.11015 0.06895 -0.04644 -0.04746 0.38302 -0.60530 -0.12915 0.18183 -0.52464 -0.13304 -0.39309 -0.01664 -0.31885 0.27738 -0.03728 0.04351 -0.00733 0.00284 0.05022 -0.01687 0.04169 -0.02869 0.05465 0.13686 -0.04879 -0.13126 0.00982 -0.05802 -0.02014 0.02806 -0.04005 -0.11222 0.08495 -0.01510 0.07470 0.00371 -0.02845 0.10924 0.08414 0.06501 -0.20535 -0.14689 0.40530 -0.02512 0.18331 0.35146 -0.14344 0.03894 -0.03732 0.01682 -0.44529 -0.28022 -0.19234 -0.34830 -0.36448 0.13111 -0.07867 -0.03723 -0.02532 -0.16723 0.33832 0.07497 0.15689 -0.17644 -0.20828 0.08951 0.25377 0.16644 -0.20496 0.18067 0.43171 -0.23459 0.00380 0.07026 0.03308 0.39306 -0.30391 -0.68643 -0.11882 -0.27851 -0.14438 0.31082 0.08909 0.28254 0.93874 0.04305 -0.25145 -1.56972 -0.00681 -0.12279 0.44188 -0.12111 0.37790 0.10716 -0.33118 0.01644 0.29223 0.33969 0.32253 -0.07358 -0.02001 0.35076 0.25460 0.09118 -0.19844 0.01937 -0.16236 -0.10438 -0.57481 0.40721 -0.21482 0.92495 0.14633 0.80095 -0.00907 0.32561 0.07964 -0.01230 -0.14087 -0.03657 0.06123 0.23076 0.31656 0.30381 0.28782 -0.17969 0.07042 -0.12066 -0.06001 0.01025 0.08913 -0.22959 0.07211 -0.05985 -0.09845 -0.10500 -0.01845 -0.06964 0.00182 -0.03864 0.23016 0.35027 -0.38729 0.07570 -0.29066 0.10916 -0.01902 -0.01885 -0.00140 -0.03282 -0.02275 -0.02545 -0.00090 0.00788 0.00032 0.00359 0.00515 0.00579 0.00002 0.01675 -0.04725 -0.01262 -0.00601 0.00261 -0.01452 0.00017 -0.00150 -0.02146 0.00979 0.00008 -0.00961 0.00232 -0.00099 -0.00027 -0.02700 0.00002 0.00015 0.00272 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.0177 -0.0634 3.0524 3.0531 -147.8591 -170.4454 -150.0872 -20.4474 -3.0404 -4.4998 8.2714 -14.3148 6.0434 -20.4474 -3.0404 -4.4998 -1.3174 4.2304 -47.3260 -7.5169 -8.4310 14.0110 4.6639 -4.4904 -18.0936 128.2831 -42971.9582 -950.7767 -1124.7979 -1933.2462 -18.6899 280.7117 9.8175 -4.1138 7.9517 -8217.6366 -7203.1658 -328.4185 -50.2267 5.5631 -84.5069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2529999999997 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,13,14,17,18,19,20,15,16,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:56O1O1NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s1s5;s2s6;s15;s16;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s5;s6;s21;s22;s23;s24;s25;s26;s27;s28;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6328414 0.0277846 0.0271245 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= 293 294 294 294 294 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 15013 LenP2D= 45809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.49D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 295 295 295 295 295 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1255.73418188085 -1255.70360517775 0.030576703101 -1256.05250214878 -0.348896971023 -1256.17259331082 -0.120091162047 -1256.26303894274 -0.090445631916 -1256.26881446993 -0.005775527190 -1256.26954596770 -0.000731497775 -1256.26973067491 -0.000184707211 -1256.26973908369 -0.000008408781 -1256.26996738553 -0.000228301835 -1256.26997002803 -0.000002642496 -1256.26996850262 0.000001525409 -1256.26997094604 -0.000002443425 -1256.26997104144 -0.000000095396 -1256.26997104430 -0.000000002861 -1256.26997104441 -0.000000000115 -1256.26997104446 -0.000000000041 -1256.26997104 17 1.250826622423e+03 -7.366828293767e+03 2.640521244842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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. 6.94762510e-03 -2.49345608e-02 1.20089450e+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 8 8 7 7 7 7 7 7 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 0.025218257 -0.001930765 -0.065905841 -0.022939130 0.007682628 -0.065501484 -0.004915480 0.020084904 -0.007618176 0.005026641 -0.018954574 0.004725833 0.005673473 -0.006451351 -0.007585718 -0.005093370 0.007032184 -0.007882436 0.004801010 -0.007972199 -0.002596011 -0.004394504 0.008261912 -0.002039306 0.000549646 -0.013543809 -0.000730141 -0.000152075 0.013921547 0.000562049 0.005350910 -0.010544485 -0.007079771 -0.005381757 0.010763082 0.002303678 -0.006299871 -0.001534293 -0.004780163 0.005905946 0.002202316 0.001284215 -0.013698544 0.000455814 0.060866492 0.011476786 -0.005446061 0.060273885 0.002214270 -0.000576632 0.000949192 -0.002044555 0.000751757 0.001045374 0.001874551 0.010682818 -0.011766465 -0.001791253 -0.009559933 -0.012621021 0.007819723 -0.004635015 0.005879688 -0.007975279 0.004422094 0.005928067 0.007656398 0.001058220 -0.006100102 -0.007612406 -0.000272978 -0.006433779 -0.010243311 -0.001261743 0.007706689 0.010111674 0.000183037 0.008106286 -0.011689163 -0.000861238 0.007446013 0.011474701 -0.000165276 0.007922559 0.000204373 -0.003144606 0.001876897 0.001699000 0.000369074 0.001769713 -0.000244088 0.002732242 -0.000805478 -0.001251664 0.000122864 -0.001423865 -0.001695628 0.001271389 0.004152117 0.001822237 -0.004574359 0.003418645 -0.001442613 0.003061498 -0.000883418 0.001040272 -0.000084167 -0.001881043 0.001387477 -0.004005374 0.003728654 -0.000910701 0.003086951 -0.003015400 -0.003940110 0.005946283 0.009808053 0.000942447 0.003238454 0.000512599 0.003422598 -0.005944997 0.006090209 -0.001065122 -0.005035149 -0.002430799 -0.006018257 0.002354590 0.004583193 0.005443783 -0.002604049 0.004507455 0.001535526 -0.002789051 0.001181366 -0.001398793 0.002701468 0.001364346 -0.001897761 0.004580491 -0.004454963 0.001891554 -0.004214191 -0.004795140 -0.002865835 -0.002604863 0.004586404 0.002744218 0.002105719 0.004854214 -0.003191491 0.001166235 0.000084246 0.003117996 -0.001268172 0.000067856 0.002048052 -0.003460691 0.004834859 -0.008079457 0.009041826 -0.004262405 -0.002191776 0.003117086 0.004954529 0.007970476 -0.008958462 -0.004782450 0.065905841 0.011588264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1256.29230464318 -1256.29244905051 -0.000144407324 -1256.29232161913 0.000127431376 -1256.29232257767 -0.000000958542 -1256.29232400584 -0.000001428165 -1256.29232535229 -0.000001346451 -1256.29232579989 -0.000000447606 -1256.29232581152 -0.000000011630 -1256.29232581207 -0.000000000551 -1256.29232581222 -0.000000000146 -1256.29232581215 0.000000000073 -1256.29232581 11 1.250019671729e+03 -7.351167572933e+03 2.633248044082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.022504 -13.993656 -13.993242 -13.979357 -13.978606 -9.999300 -9.998670 -9.954790 -9.954504 -9.928885 -9.928458 -9.917085 -9.916581 -9.915399 -9.914963 -9.913003 -9.912750 -9.911667 -9.911570 -9.908217 -9.908034 -9.900791 -9.900572 -9.897225 -9.897083 -0.940093 -0.939616 -0.842886 -0.842091 -0.834254 -0.833743 -0.824435 -0.809890 -0.760406 -0.760140 -0.700815 -0.695119 -0.679115 -0.661806 -0.658558 -0.655051 -0.624389 -0.582058 -0.572029 -0.559777 -0.554735 -0.544927 -0.540350 -0.539516 -0.533227 -0.531283 -0.487810 -0.486935 -0.467502 -0.467383 -0.447819 -0.447697 -0.437455 -0.435787 -0.434688 -0.429088 -0.405809 -0.404093 -0.399127 -0.391026 -0.389211 -0.386452 -0.385885 -0.381893 -0.379242 -0.371251 -0.368345 -0.357874 -0.353064 -0.346901 -0.342203 -0.339158 -0.335362 -0.327248 -0.323628 -0.323313 -0.315232 -0.310636 -0.310200 -0.306273 -0.302921 -0.299467 -0.294337 -0.272296 -0.272079 -0.226567 -0.226190 -0.215237 -0.213056 -0.204351 -0.203296 -0.171982 -0.171972 -0.170968 -0.163577 -0.065063 -0.064803 -0.020279 -0.020022 0.017777 0.018225 0.047255 0.051272 0.059462 0.074147 0.081496 0.081790 0.094737 0.096625 0.102992 0.111488 0.115113 0.116882 0.119701 0.120954 0.126719 0.127743 0.133083 0.134342 0.143642 0.144381 0.149318 0.152632 0.156304 0.159678 0.165136 0.165793 0.169409 0.177601 0.182100 0.185370 0.187560 0.189912 0.193695 0.196709 0.198544 0.210446 0.211468 0.213369 0.213893 0.216699 0.218391 0.221553 0.223271 0.229599 0.233709 0.237118 0.249091 0.251598 0.267767 0.271703 0.273705 0.274860 0.278596 0.281348 0.285237 0.289044 0.292138 0.297436 0.299739 0.303842 0.311523 0.313345 0.322241 0.327560 0.330850 0.337260 0.338878 0.346657 0.351886 0.360729 0.363342 0.366478 0.369188 0.369698 0.371203 0.371563 0.374190 0.374430 0.380505 0.391607 0.392799 0.398972 0.402907 0.403637 0.404568 0.406299 0.411372 0.414255 0.420403 0.423102 0.426371 0.431127 0.437992 0.444781 0.447468 0.450000 0.454322 0.458955 0.477120 0.481181 0.484164 0.499086 0.501127 0.503009 0.505866 0.508296 0.518629 0.529358 0.533460 0.546599 0.561185 0.570074 0.577243 0.603349 0.610111 0.610846 0.616352 0.626348 0.626971 0.635931 0.639717 0.654180 0.676808 0.681914 0.685566 0.701595 0.713264 0.715796 0.721871 0.746258 0.749209 0.760719 0.784586 0.797023 0.807168 0.809558 0.815527 0.847682 0.850015 0.854500 0.861865 0.869668 0.880512 0.882570 0.903117 0.922370 0.924474 0.932469 0.941668 0.944072 0.946888 0.955313 0.964834 0.980106 0.987069 0.988627 0.996041 0.996859 1.003194 1.008539 1.032508 1.041776 1.048475 1.052507 1.066360 1.075519 1.090188 1.094470 1.114107 1.119430 1.124991 1.132036 1.137380 1.140141 1.146743 1.157224 1.157680 1.178442 1.190165 1.201790 1.209540 1.217215 1.226767 1.232627 1.249729 1.294172 1.295901 1.305268 1.336914 1.413494 1.413613 1.439828 1.476676 1.480142 1.492001 1.553626 1.607305 1.718449 1.719270 22.281920 22.283887 22.502732 22.518649 22.519409 22.535999 22.568257 22.578083 22.578502 22.600984 22.602490 22.614614 22.628224 22.647594 22.672976 22.673226 22.694630 22.695365 22.778467 22.778780 31.501624 31.502257 31.510284 31.511322 31.516267 31.516710 41.573912 41.574903 29.117853 29.117802 22.045591 22.045612 22.045789 22.045778 22.049192 22.049200 15.957554 15.957519 15.956713 15.956708 15.958381 15.958282 15.958682 15.958699 15.958785 15.958478 15.953675 15.953656 15.955040 15.955058 15.956207 15.956205 15.954875 15.954869 15.955797 15.955787 2.397889 2.398682 1.957312 1.971859 1.929071 1.954702 1.816130 1.836476 1.580271 1.581038 1.536298 1.598243 1.587799 1.659666 1.695575 1.676890 1.674630 1.662373 1.623515 1.440511 1.456317 1.303522 1.518563 1.579437 1.523017 1.520392 1.223548 1.219447 1.394772 1.394279 1.490715 1.485069 1.233993 1.233063 1.146190 1.418137 1.383404 1.442643 1.536112 1.233568 1.375168 1.187807 1.321861 1.187022 1.328592 1.445608 1.289796 1.323315 1.563008 1.755076 1.749289 1.516070 1.384314 1.269720 1.541581 1.539341 1.349313 1.256522 1.326142 1.374115 1.330646 1.440325 1.164203 1.219310 1.219374 1.381529 1.369118 1.906515 1.932547 2.352328 2.355177 1.525572 1.505492 1.562228 1.698909 1.682352 1.681690 1.553654 1.554130 1.844968 1.841480 1.430366 1.377737 1.269497 1.114713 1.323120 1.324949 1.040306 1.261592 1.276693 1.375620 1.413388 1.650053 1.482885 1.483210 1.486849 1.367375 1.363837 1.247688 1.329455 1.304130 1.428675 1.236507 1.229037 1.119549 1.335182 1.510720 1.479297 1.448176 1.471149 1.323169 1.427076 1.413679 1.312973 1.459274 1.619217 1.440363 1.734160 1.495343 1.734682 1.451235 1.457141 1.192997 1.220834 1.543726 1.576288 1.503557 1.396812 1.431614 1.448518 1.299580 1.425585 1.300140 1.374708 1.323628 1.701458 1.600860 1.304635 1.318453 1.460520 1.429871 1.640338 1.461988 1.664173 1.643336 1.777849 1.472781 1.401522 1.676152 2.046942 1.695438 1.660256 1.850381 2.043805 1.986171 1.950810 1.825618 1.985974 1.753833 1.791793 1.973175 1.868949 1.881129 1.774480 2.100923 2.368736 1.888571 1.935027 1.915274 2.211621 2.230395 2.234291 2.148884 2.132421 2.206866 2.342591 2.359804 2.086658 1.629151 2.202861 2.525917 2.398453 2.283136 2.056148 2.038692 2.123973 1.891194 2.280323 2.271774 2.252229 2.060106 2.058956 1.962069 2.033340 2.197511 1.945540 1.988349 2.263224 3.150107 3.142225 2.112908 2.008560 2.267400 2.264272 2.705130 2.522476 2.277091 2.867200 2.788490 2.354114 2.358105 2.502844 2.457190 2.560990 2.568756 2.709712 2.675532 2.564912 2.638149 2.767981 2.727586 2.683432 2.842977 2.881244 2.737606 2.774345 2.831831 2.801522 2.870903 2.925365 2.928852 2.911412 2.965245 3.021272 2.797050 2.931054 2.863998 2.992522 2.991557 2.872285 2.840030 2.784153 2.758666 2.887510 2.879707 2.718423 2.766996 2.773215 2.717511 2.637961 2.815539 2.739544 2.713722 2.693183 2.633527 2.751887 2.679353 2.684893 2.768176 2.855759 2.704970 2.834860 2.748955 2.673115 2.706128 2.852662 2.754212 2.768650 3.112893 3.211136 3.194184 3.193446 3.840559 3.285813 3.265895 3.507900 3.474071 3.523614 5.176290 5.145274 57.412787 57.412728 57.405248 57.406484 57.406629 57.409832 57.411538 57.403289 57.403492 57.403564 57.404926 57.383313 57.383389 57.381839 57.395402 57.395358 57.395045 57.395026 57.380531 57.380523 80.073578 80.073390 80.073195 80.072672 80.071718 80.071629 105.843931 105.843965 1.250019671729D+03 PT11117.400S Thu Mar 1 21:09:55 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13239 0.85932 0.96213 0.85348 1.25918 1.07002 1.09569 0.40684 0.39927 0.24433 1.13239 0.85933 0.96165 0.85420 1.25910 1.07118 1.09489 0.41169 0.39734 0.24484 1.15946 0.83089 0.84146 0.78563 0.89315 1.03895 1.08411 0.09792 0.29272 0.25398 1.15947 0.83088 0.84216 0.78565 0.89144 1.02374 1.09870 0.09620 0.27834 0.27177 1.15917 0.83117 0.82327 0.71468 0.97589 1.15613 0.97501 0.18216 0.44759 0.12765 1.15917 0.83117 0.82339 0.71443 0.97905 1.14855 0.97959 0.18849 0.43494 0.13024 1.15910 0.83127 0.82022 0.77402 1.02627 1.11436 1.00143 0.25779 0.41794 0.25850 1.15910 0.83127 0.82007 0.77351 1.03272 1.12614 0.98394 0.26822 0.43451 0.23164 1.17436 0.81421 0.73175 0.63227 0.83022 0.85215 0.93721 0.05609 0.12502 0.23519 1.17436 0.81421 0.73196 0.63120 0.83000 0.85211 0.93770 0.05196 0.12451 0.23723 1.17436 0.81423 0.73418 0.61929 0.79487 0.88584 0.93922 0.02411 0.11549 0.26781 1.17436 0.81423 0.73417 0.61858 0.79407 0.88443 0.94122 0.02162 0.12002 0.25834 1.17435 0.81422 0.73230 0.64054 0.75423 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0.18541 1.17432 0.81418 0.74873 0.50617 0.90226 0.84107 0.89784 0.06050 0.16223 0.17487 1.17441 0.81412 0.75877 0.50387 0.92173 0.82689 0.86531 0.15659 0.13038 0.05163 1.17441 0.81412 0.75883 0.50402 0.91568 0.81791 0.88019 0.15970 0.14989 0.02867 0.51423 0.28108 0.51297 0.27787 0.51512 0.29021 0.51240 0.27203 0.51624 0.29523 0.51150 0.25010 0.51480 0.28789 0.51331 0.26041 0.51143 0.25016 0.50981 0.24659 0.49968 0.23202 0.51306 0.27741 0.50368 0.25696 0.50927 0.25829 0.50048 0.19743 0.49998 0.19667 0.51930 0.24481 0.51926 0.24531 0.51913 0.25363 0.51910 0.25361 0.52009 0.24921 0.52003 0.24905 0.51866 0.25439 0.51862 0.25424 0.48011 0.16890 0.50496 0.20696 0.47987 0.16846 0.50492 0.20667 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 55 56 O O N N N N N N 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 -0.282664 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199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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1.15933 0.83105 0.83141 0.75805 0.89793 1.04168 1.10913 0.08888 0.28401 0.28347 1.15935 0.83103 0.83304 0.75981 0.89507 1.03482 1.11492 0.08456 0.27953 0.29522 1.15914 0.83118 0.82172 0.71094 0.98395 1.15669 0.97392 0.18933 0.44245 0.11696 1.15914 0.83118 0.82173 0.71178 0.98380 1.15588 0.97511 0.18719 0.44198 0.11623 1.15907 0.83131 0.81659 0.76974 1.03997 1.14072 0.96814 0.28871 0.46651 0.20431 1.15907 0.83131 0.81651 0.76950 1.04530 1.14741 0.95636 0.29709 0.47645 0.18608 1.17434 0.81423 0.73179 0.62320 0.82848 0.85784 0.93983 0.04772 0.12729 0.23177 1.17434 0.81423 0.73199 0.62268 0.82944 0.85884 0.93775 0.04664 0.12855 0.23003 1.17435 0.81426 0.73414 0.61106 0.79452 0.88498 0.94664 0.01056 0.11767 0.26288 1.17435 0.81426 0.73436 0.61180 0.79506 0.88568 0.94427 0.01542 0.12387 0.24752 1.17433 0.81421 0.73380 0.63398 0.76058 0.89646 0.97455 0.05256 0.13407 0.21150 1.17431 0.81422 0.73231 0.63733 0.76019 0.89746 0.97780 0.05103 0.13785 0.20728 1.17453 0.81400 0.78796 0.23804 0.90058 0.75500 0.83125 0.07260 0.16865 0.04046 1.17454 0.81400 0.78798 0.23924 0.89856 0.75456 0.83313 0.08013 0.16935 0.03864 1.17424 0.81395 0.74050 0.48185 0.87876 0.85703 0.89829 -0.03692 0.17924 -0.12296 1.17424 0.81395 0.74069 0.47930 0.87713 0.85534 0.90189 -0.03018 0.19718 -0.14817 1.17445 0.81393 0.76758 0.35703 0.90243 0.79377 0.85405 -0.05128 0.11949 -0.04451 1.17445 0.81393 0.76761 0.35700 0.90362 0.79012 0.85654 -0.05123 0.12836 -0.05323 1.17439 0.81402 0.75158 0.55191 0.91306 0.79667 0.89813 0.06364 0.23109 0.12112 1.17439 0.81402 0.75159 0.55222 0.91046 0.79023 0.90730 0.07623 0.23534 0.10434 1.17432 0.81415 0.74662 0.52833 0.88508 0.82995 0.91768 0.07642 0.24731 0.17675 1.17432 0.81415 0.74664 0.52821 0.88308 0.82570 0.92396 0.08362 0.24849 0.16808 1.17435 0.81420 0.74729 0.52492 0.90104 0.81504 0.90785 0.07405 0.21176 0.13039 1.17435 0.81420 0.74736 0.52484 0.89702 0.81081 0.91606 0.06903 0.21904 0.12764 1.17444 0.81414 0.75918 0.51551 0.92134 0.77808 0.89603 0.14609 0.20279 -0.00637 1.17444 0.81414 0.75921 0.51558 0.91726 0.77260 0.90556 0.15071 0.21326 -0.02159 0.51552 0.28217 0.51193 0.28522 0.51610 0.29213 0.51151 0.27800 0.51298 0.31165 0.51371 0.23610 0.51633 0.28892 0.51195 0.26282 0.50774 0.25515 0.50628 0.24644 0.50707 0.22597 0.51508 0.28520 0.50862 0.25343 0.51286 0.25526 0.49878 0.20280 0.49830 0.20292 0.52000 0.28908 0.51984 0.28767 0.51496 0.26821 0.51495 0.26812 0.51601 0.25779 0.51598 0.25757 0.51613 0.25963 0.51613 0.25956 0.46262 0.15700 0.49700 0.20831 0.46294 0.15698 0.49697 0.20811 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 55 56 O O N N N N N N 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 -0.348681 -0.352698 -0.284935 -0.287351 -0.386278 -0.384010 -0.685080 -0.685073 -0.376502 -0.374493 -0.351058 -0.346580 -0.386057 -0.389795 0.216922 0.209892 0.136016 0.138641 0.313051 0.312833 -0.315619 -0.316101 -0.396616 -0.396256 -0.300909 -0.300336 -0.201253 -0.201156 0.202308 0.202843 0.191767 0.210493 0.175370 0.250186 0.194758 0.225232 0.237111 0.247277 0.266957 0.199718 0.237951 0.231878 0.298418 0.298786 0.190913 0.192494 0.216828 0.216929 0.226200 0.226446 0.224237 0.224318 0.380372 0.294688 0.380077 0.294929 0.00000 -5.43394907e-02 -8.03562344e-02 1.20028352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1381 -0.2042 3.0508 3.0608 -137.8709 -173.3141 -142.5492 -16.7441 -2.9375 -5.0151 13.3738 -22.0694 8.6955 -16.7441 -2.9375 -5.0151 -1.8960 0.3374 -50.0193 -8.3382 -10.9157 -13.2255 -2.9637 -7.9793 -8.5406 99.4531 -42172.0697 -709.0325 -1457.8065 -1661.0335 -48.2292 365.2698 38.9070 39.0490 14.7426 -8457.3929 -6725.8564 -393.3025 -72.8168 33.7693 -70.1902 0 -1256.2923258 4.524E-9 1.848E-5 9.9431099,-16.4080306,6.4649207,-12.4488178,-2.183993,-3.7286348 C01 [X(C20H28N6O2)] -0.0543395 -0.0803562 1.2002835 @ 0.000026150 0.000020939 -0.000043994 0.000008374 0.000017302 -0.000044028 0.000010688 -0.000044949 0.000009030 0.000006093 0.000019825 -0.000015269 0.000032300 0.000027133 -0.000007099 0.000010457 0.000007819 -0.000003612 -0.000011430 0.000022372 -0.000021187 -0.000010185 -0.000032427 -0.000013744 0.000020840 0.000034102 0.000000851 0.000004391 -0.000014568 -0.000008719 -0.000008679 0.000032501 0.000014781 -0.000007765 -0.000039617 -0.000013057 -0.000028955 -0.000006653 0.000011880 0.000021625 0.000042902 0.000001749 -0.000082697 -0.000084651 0.000043828 -0.000001439 -0.000078287 0.000041354 0.000026112 0.000013266 -0.000002575 0.000007661 0.000028430 -0.000002646 -0.000002525 -0.000006041 -0.000006824 -0.000004485 0.000003028 -0.000001841 0.000021437 0.000000516 -0.000022710 -0.000021173 0.000014017 -0.000024305 -0.000000347 0.000000943 0.000006063 -0.000002793 -0.000004939 0.000008104 -0.000018102 -0.000001891 -0.000014508 0.000026309 -0.000008322 -0.000016008 0.000011294 -0.000007153 0.000018214 -0.000009824 0.000013403 0.000021705 -0.000008174 0.000003439 0.000001198 -0.000002352 -0.000001952 -0.000000696 -0.000012156 -0.000006364 0.000007840 0.000005169 0.000002531 0.000003052 0.000005554 -0.000005453 -0.000009943 -0.000004668 0.000004856 -0.000009047 -0.000000579 -0.000000090 0.000002087 -0.000004173 0.000002140 0.000007901 -0.000007317 0.000002654 -0.000007704 -0.000001182 -0.000008890 0.000015008 -0.000000415 0.000002337 -0.000005025 0.000004945 -0.000011632 0.000007247 -0.000007704 -0.000005422 0.000003538 -0.000003483 0.000006162 0.000003829 0.000002396 -0.000009523 -0.000001988 0.000006615 0.000000388 0.000005346 -0.000006474 0.000008588 0.000006390 -0.000006072 -0.000001045 0.000000197 -0.000001968 -0.000005657 0.000011124 0.000001918 0.000009550 0.000010105 0.000007635 0.000000067 -0.000003490 -0.000007615 -0.000001684 -0.000002716 0.000002808 -0.000003206 -0.000001815 -0.000003249 0.000002816 -0.000003703 0.000016561 0.000010319 0.000015803 0.000000988 -0.000016801 0.000013536 0.000006120 0.000033417 -0.000001523 -0.000006459 0.000019452 0.000018016 356.2529999999997 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,13,14,17,18,19,20,15,16,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:56O1O1NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s1s5;s2s6;s15;s16;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s5;s6;s21;s22;s23;s24;s25;s26;s27;s28;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000268079 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H28N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2529999999997 0 1 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,13,14,17,18,19,20,15,16,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:56O1O1NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s1s5;s2s6;s15;s16;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s5;s6;s21;s22;s23;s24;s25;s26;s27;s28;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6348.inp" -scrdir="/scratch/" chk=000268079-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 000268079 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 16 16 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 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| 0.000204 0.000050 0.086252 0.023117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2211.6075782440 336 784 336 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C20H28N6O2 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 0 0 356.2529999999997 AuxInfo=1/0/N:25,26,27,28,21,22,23,24,9,10,11,12,13,14,17,18,19,20,15,16,7,8,3,4,5,6,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:56O1O1NNNNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s5s11;s6s12;s1s5;s2s6;s15;s16;s7s17;s8s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s5;s6;s21;s22;s23;s24;s25;s26;s27;s28;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6328415 0.0277846 0.0271245 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= 25200 NPrTT= 127932 LenC2= 15013 LenP2D= 45809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.49D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 291 292 293 294 295 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1255.76399907232 -1255.92293785998 -0.158938787656 -1256.01154110288 -0.088603242904 -1255.27474478562 0.736796317262 -1256.23758820237 -0.962843416752 -1256.28674207918 -0.049153876810 -1256.29221731625 -0.005475237073 -1256.29234033531 -0.000123019055 -1256.29237179147 -0.000031456161 -1256.29232488960 0.000046901873 -1256.29232705048 -0.000002160883 -1256.29232530892 0.000001741559 -1256.29232882438 -0.000003515462 -1256.29232895154 -0.000000127157 -1256.29232895321 -0.000000001668 -1256.29232895345 -0.000000000239 -1256.29232895349 -0.000000000046 -1256.29232895 17 1.250019621841e+03 -7.351167628426e+03 2.633248099388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 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= 480000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 6.90D+02 9.17D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 2.26D+02 2.31D+00. 168 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 7.96D-01 8.30D-02. 168 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 2.51D-04 1.09D-03. 98 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 4.83D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 6.62D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 2.22D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 779 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.113 -3.030 276.793 -47.990 -0.414 165.911 605.057 -2.945 622.896 -104.999 -4.348 280.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6302.700S Thu Mar 1 21:37:57 2018 -18.72999 -18.72924 -14.02291 -14.02250 -13.99366 -13.99324 -13.97935 -13.97860 -9.99929 -9.99867 -9.95479 -9.95450 -9.92888 -9.92846 -9.91709 -9.91657 -9.91540 -9.91497 -9.91300 -9.91276 -9.91167 -9.91157 -9.90822 -9.90804 -9.90079 -9.90057 -9.89723 -9.89709 -0.94009 -0.93962 -0.84289 -0.84209 -0.83425 -0.83374 -0.82443 -0.80989 -0.76041 -0.76014 -0.70081 -0.69512 -0.67912 -0.66181 -0.65856 -0.65505 -0.62439 -0.58206 -0.57203 -0.55978 -0.55473 -0.54493 -0.54035 -0.53952 -0.53323 -0.53128 -0.48781 -0.48694 -0.46750 -0.46738 -0.44782 -0.44770 -0.43745 -0.43579 -0.43469 -0.42909 -0.40581 -0.40409 -0.39913 -0.39103 -0.38921 -0.38645 -0.38588 -0.38189 -0.37924 -0.37125 -0.36834 -0.35787 -0.35306 -0.34690 -0.34220 -0.33916 -0.33536 -0.32725 -0.32363 -0.32331 -0.31523 -0.31064 -0.31020 -0.30627 -0.30292 -0.29947 -0.29434 -0.27229 -0.27208 -0.22657 -0.22619 -0.21524 -0.21306 -0.20435 -0.20330 -0.17198 -0.17197 -0.17097 -0.16357 -0.06506 -0.06481 -0.02028 -0.02002 0.01778 0.01822 0.04726 0.05127 0.05947 0.07415 0.08150 0.08179 0.09474 0.09663 0.10299 0.11149 0.11512 0.11688 0.11970 0.12095 0.12672 0.12774 0.13308 0.13434 0.14364 0.14438 0.14932 0.15262 0.15630 0.15967 0.16513 0.16579 0.16941 0.17760 0.18210 0.18537 0.18756 0.18991 0.19369 0.19671 0.19855 0.21045 0.21147 0.21337 0.21389 0.21670 0.21839 0.22156 0.22327 0.22961 0.23371 0.23713 0.24909 0.25160 0.26777 0.27171 0.27371 0.27486 0.27859 0.28135 0.28525 0.28906 0.29217 0.29746 0.29975 0.30384 0.31153 0.31336 0.32223 0.32756 0.33087 0.33727 0.33888 0.34666 0.35188 0.36073 0.36335 0.36646 0.36920 0.36970 0.37120 0.37157 0.37418 0.37443 0.38051 0.39163 0.39279 0.39896 0.40290 0.40364 0.40456 0.40629 0.41137 0.41424 0.42040 0.42310 0.42637 0.43113 0.43799 0.44478 0.44746 0.45000 0.45433 0.45895 0.47711 0.48118 0.48416 0.49908 0.50112 0.50300 0.50587 0.50828 0.51863 0.52936 0.53345 0.54661 0.56118 0.57008 0.57725 0.60335 0.61010 0.61087 0.61635 0.62635 0.62697 0.63595 0.63975 0.65418 0.67681 0.68191 0.68556 0.70160 0.71326 0.71579 0.72186 0.74624 0.74922 0.76072 0.78458 0.79702 0.80717 0.80955 0.81552 0.84767 0.85002 0.85449 0.86187 0.86967 0.88050 0.88257 0.90312 0.92237 0.92447 0.93246 0.94166 0.94407 0.94689 0.95531 0.96483 0.98011 0.98707 0.98862 0.99603 0.99686 1.00319 1.00854 1.03251 1.04178 1.04848 1.05251 1.06636 1.07552 1.09019 1.09448 1.11411 1.11942 1.12499 1.13204 1.13738 1.14013 1.14675 1.15722 1.15767 1.17844 1.19017 1.20182 1.20954 1.21722 1.22678 1.23262 1.24972 1.29417 1.29590 1.30526 1.33691 1.41350 1.41362 1.43983 1.47668 1.48015 1.49200 1.55363 1.60731 1.71846 1.71926 22.28192 22.28389 22.50273 22.51865 22.51941 22.53600 22.56825 22.57808 22.57850 22.60099 22.60249 22.61461 22.62822 22.64759 22.67298 22.67322 22.69463 22.69536 22.77847 22.77878 31.50162 31.50226 31.51029 31.51132 31.51627 31.51671 41.57391 41.57490 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 55 56 O O N N N N N N 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 -0.348731 -0.352706 -0.284982 -0.287372 -0.386222 -0.384057 -0.685192 -0.685061 -0.376506 -0.374505 -0.351022 -0.346547 -0.385967 -0.389943 0.216977 0.209928 0.135832 0.138780 0.313221 0.312787 -0.315602 -0.316130 -0.396656 -0.396251 -0.300865 -0.300368 -0.201288 -0.201156 0.202310 0.202868 0.191771 0.210516 0.175373 0.250177 0.194759 0.225240 0.237103 0.247276 0.266935 0.199681 0.237979 0.231913 0.298407 0.298795 0.190944 0.192479 0.216856 0.216924 0.226181 0.226462 0.224239 0.224323 0.380381 0.294697 0.380089 0.294928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N N N C C C C C C C C C C C C C C C C C C C C -0.348731 -0.352706 -0.047880 -0.040097 -0.087815 -0.085263 -0.010114 -0.010044 0.028672 0.027781 0.074529 0.073452 0.080649 0.079948 0.216977 0.209928 0.135832 0.138780 0.313221 0.312787 -0.124658 -0.123650 -0.179800 -0.179327 -0.074684 -0.073906 0.022951 0.023166 0.00000 -5.80081312e-02 -1.20257129e+00 1.94589349e-02 4.04113481e+02 -3.02994503e+00 2.76793242e+02 -4.79897760e+01 -4.14396710e-01 1.65911281e+02 -7.9842 -2.3742 -1.4474 -0.0014 0.0005 0.0007 8.6968 11.2102 13.5383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2709 10.9624 13.3233 17.1270 25.1696 37.0852 41.7809 49.6078 55.5785 72.5715 77.7429 111.1233 122.2916 132.1872 136.9083 139.4914 149.4701 166.3498 185.0296 216.5831 231.7428 247.7316 266.1089 287.3620 336.6763 353.8279 354.6279 386.7078 401.9400 403.8714 417.6887 423.0223 426.0925 452.1776 453.2963 470.5498 478.5398 504.7489 511.4130 521.6048 528.6667 540.6827 554.4938 554.7121 569.5305 653.2856 654.4243 676.4054 680.3733 681.9072 704.8233 743.9344 743.9920 751.6906 752.6556 753.9191 756.0232 799.6564 804.9251 809.7390 818.8979 823.6909 842.4740 842.7849 854.5165 856.7018 924.8273 925.1794 970.5381 970.6078 978.2820 992.1087 1009.4091 1017.8472 1029.0108 1032.2317 1038.5579 1053.8820 1059.9147 1062.2061 1065.6796 1092.5145 1095.7505 1135.9349 1137.7707 1145.6234 1155.9297 1162.9190 1164.2746 1166.2340 1177.8300 1178.6809 1178.8600 1229.0554 1239.8659 1271.1618 1276.3536 1277.8524 1284.5349 1289.1418 1290.4583 1295.2790 1298.5836 1314.9702 1334.1147 1335.1627 1340.7712 1364.4382 1381.9766 1398.6299 1402.5122 1402.8553 1430.3049 1430.4751 1450.0622 1450.4199 1453.8274 1465.8058 1475.7503 1476.3388 1479.6308 1485.9230 1494.4530 1498.0274 1504.8137 1505.6616 1524.9536 1525.7236 1577.0093 1577.5750 1603.8781 1607.7531 1633.1242 1633.3475 2856.7329 2889.2893 2899.0850 2906.7088 2979.1800 2995.4975 3003.9619 3006.3388 3014.5526 3042.7002 3082.2470 3096.3214 3113.8253 3114.5447 3119.2045 3119.5423 3141.5150 3141.6607 3166.0602 3166.0792 3336.9308 3340.2299 3418.3633 3422.5070 3579.1947 3580.6967 3640.1312 3640.9108 5.7583 4.7788 5.4982 4.9621 5.9055 2.9464 4.4526 5.1483 2.7321 4.4745 3.5942 2.7489 2.8753 3.2332 3.2842 5.0611 2.5914 3.6210 3.8014 3.2876 4.0624 4.2239 3.6969 3.7207 3.7649 4.6062 4.4415 3.5441 7.4282 6.6978 2.3924 2.2503 3.4551 1.3626 1.3622 3.2502 2.8177 1.4783 1.7170 2.3774 2.3064 3.4427 5.5329 5.8598 4.3455 4.9400 5.3411 1.4924 3.9829 2.9466 1.2993 1.6750 1.6453 1.7808 1.7583 1.7129 1.8749 1.4217 1.3703 1.3115 2.5531 2.1291 1.5601 1.5566 2.9416 2.8234 1.3915 1.3903 1.3263 1.3350 4.0423 4.9958 3.2940 3.4485 2.3028 2.2179 2.5063 3.6073 1.7706 1.7475 1.7583 2.9293 1.5225 2.0782 2.1079 3.1116 4.0519 1.5468 1.4760 1.9924 1.3872 1.1248 1.1144 1.4763 1.3224 1.1838 1.7434 1.8476 1.4314 1.7268 1.7118 1.1863 1.1745 1.2823 1.7652 1.8534 1.3526 1.3484 1.3787 1.5118 5.9080 4.9881 1.9594 1.9526 1.4489 1.4290 1.2321 1.2270 1.9044 1.8242 1.1446 1.1097 1.0882 1.0877 1.9394 1.9416 3.5765 3.5891 6.4569 6.6064 1.5318 1.5240 6.7517 6.7712 1.0714 1.0688 1.0681 1.0664 1.0888 1.0664 1.0917 1.0948 1.0589 1.0864 1.1055 1.0986 1.0865 1.0863 1.0877 1.0878 1.0936 1.0936 1.0998 1.0997 1.0597 1.0595 1.0737 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