Gaussian 09 GINC-KIMIK2065 CBGUSER 000201756 EM64L-G09RevD.01 8-Nov-2017 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 368.3016999999997 0 1 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,6,7,8,9,4,5,10,2,3,1/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)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.3,30.1/rA:54O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s1s2s3;s6;s7;s8;s9;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s4;s5;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6735.inp" -scrdir="/scratch/" chk=000201756.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 000201756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 10 4 10 33 5 10 34 6 7 31 8 9 32 11 15 12 16 13 17 14 18 19 35 20 36 21 37 22 38 23 39 24 40 25 41 26 42 27 43 28 44 29 45 30 46 27 47 28 48 29 49 30 50 51 52 53 54 1.2241 1.4957 1.4244 1.0206 1.4883 1.4049 1.0137 1.5195 1.5214 1.1359 1.5209 1.522 1.1358 1.4057 1.4009 1.4025 1.4014 1.4029 1.4016 1.4034 1.4022 1.3957 1.0904 1.3972 1.093 1.397 1.0891 1.397 1.0905 1.3991 1.09 1.3976 1.0897 1.3982 1.09 1.3981 1.0899 1.3994 1.0888 1.3988 1.0889 1.399 1.0887 1.3984 1.0888 1.3968 1.0887 1.3986 1.0886 1.3981 1.089 1.3977 1.0889 1.0879 1.0883 1.0883 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 5 5 10 2 2 2 6 6 7 3 3 3 8 8 9 4 4 11 4 4 12 5 5 13 5 5 14 1 1 2 6 6 19 7 7 20 8 8 21 9 9 22 6 6 23 7 7 24 8 8 25 9 9 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 19 19 23 20 20 24 21 21 25 22 22 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 10 33 33 10 34 34 6 7 31 7 31 31 8 9 32 9 32 32 11 15 15 12 16 16 13 17 17 14 18 18 2 3 3 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 27 47 47 28 48 48 29 49 49 30 50 50 23 51 51 24 52 52 25 53 53 26 54 54 116.2599 113.7383 118.6617 119.6439 116.5552 122.3204 110.8746 108.6885 107.3221 113.7128 106.6037 109.432 106.3801 112.4085 107.7507 113.611 109.9767 106.5946 118.5797 122.0196 119.32 118.7213 121.4392 119.799 120.9295 119.2736 119.7778 119.8594 120.7517 119.3033 122.4899 122.3504 115.1163 120.2964 120.0322 119.6713 120.0132 119.8637 120.1169 120.0244 119.9858 119.9856 120.2909 120.2335 119.4754 120.1814 120.4473 119.3659 120.0022 120.0593 119.9351 119.9836 120.2036 119.8117 120.2382 120.5087 119.2465 120.1992 119.8309 119.9698 120.1284 119.8242 120.0472 120.1508 119.8862 119.9631 120.2223 119.7833 119.9942 120.3298 119.6714 119.9981 120.1491 119.861 119.9899 120.1886 119.7924 120.0188 120.2719 119.7171 120.0097 119.6629 120.109 120.2273 119.9032 120.0436 120.0531 119.8741 120.0505 120.0755 119.6611 120.1576 120.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 10 10 10 33 33 33 4 4 33 33 10 10 10 34 34 34 5 5 34 34 2 2 7 7 31 31 2 2 6 6 31 31 3 3 9 9 32 32 3 3 8 8 32 32 4 4 15 15 4 4 11 11 4 4 16 16 4 4 12 12 5 5 17 17 5 5 13 13 5 5 18 18 5 5 14 14 6 6 35 35 7 7 36 36 8 8 37 37 9 9 38 38 6 6 39 39 7 7 40 40 8 8 41 41 9 9 42 42 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 2 2 2 2 2 2 2 2 2 2 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 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 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 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 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 6 7 31 6 7 31 1 3 1 3 8 9 32 8 9 32 1 2 1 2 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 14 18 19 35 19 35 23 39 23 39 20 36 20 36 24 40 24 40 21 37 21 37 25 41 25 41 22 38 22 38 26 42 26 42 27 43 27 43 28 44 28 44 29 45 29 45 30 46 30 46 27 47 27 47 28 48 28 48 29 49 29 49 30 50 30 50 23 51 23 51 24 52 24 52 25 53 25 53 26 54 26 54 19 51 19 51 20 52 20 52 21 53 21 53 22 54 22 54 -147.3818 86.9313 -31.3231 69.3706 -56.3162 -174.5707 14.3251 -168.0215 155.7 -26.6466 -129.2558 105.8005 -11.3522 64.2992 -60.6444 -177.7972 6.0067 -171.6503 171.6422 -6.0148 -164.9274 18.362 -42.1036 141.1859 78.5701 -98.1404 -93.436 84.2413 142.5485 -39.7742 23.4767 -158.8461 -73.6996 104.7096 50.503 -131.0879 169.8792 -11.7117 152.3211 -31.0678 31.447 -151.942 -89.8396 86.7714 -177.8311 2.206 -1.0298 179.0073 177.8466 -1.308 1.1597 -177.9949 178.5267 -0.5727 0.8104 -178.2891 -178.4146 2.253 -0.762 179.9056 178.6356 -2.1045 0.2343 179.4943 -178.7752 0.8416 -0.3474 179.2694 177.7986 -2.0677 1.1384 -178.7279 -177.8782 1.1836 -1.2485 177.8133 0.2473 -179.8898 -179.7897 0.0733 -0.3431 179.8441 178.7541 -1.0587 -0.0245 179.921 -179.2844 0.661 -0.289 179.8716 179.5783 -0.261 -0.5114 179.8084 178.6524 -1.0278 0.2464 -179.7293 179.5796 -0.396 0.2514 -179.9223 -179.3669 0.4594 0.5113 -179.8906 -178.5622 1.0358 0.411 -179.9058 -179.4517 0.2314 -0.1746 179.9513 179.6379 -0.2363 -0.0728 179.971 179.9819 0.0256 -0.4589 179.9155 179.3801 -0.2455 -0.28 -179.9628 179.3992 -0.2836 0.2231 -179.9027 -179.8013 0.0729 -0.0409 179.9154 -179.8668 0.0895 0.3482 179.9737 -179.2487 0.3769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 134088 LenC2= 21015 LenP2D= 63249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 7.98D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00099 0.00163 0.00220 0.00432 0.00488 0.00639 0.00811 0.00939 0.01438 0.01468 0.01563 0.01706 0.01746 0.02002 0.02034 0.02050 0.02068 0.02080 0.02085 0.02091 0.02093 0.02098 0.02101 0.02106 0.02108 0.02109 0.02109 0.02111 0.02111 0.02112 0.02115 0.02115 0.02117 0.02117 0.02119 0.02120 0.02121 0.02125 0.02127 0.02139 0.02153 0.02167 0.02176 0.02224 0.02283 0.04528 0.04561 0.04918 0.06312 0.06628 0.06873 0.07183 0.13686 0.14946 0.15651 0.15745 0.15897 0.15905 0.15974 0.15987 0.15996 0.15996 0.16000 0.16000 0.16001 0.16002 0.16006 0.16007 0.16010 0.16020 0.16032 0.16035 0.16087 0.16198 0.18473 0.19664 0.20275 0.20602 0.20991 0.21844 0.21929 0.21987 0.21994 0.22007 0.22014 0.22026 0.22062 0.22229 0.22337 0.23142 0.23497 0.23520 0.23699 0.24771 0.25438 0.25888 0.26840 0.28331 0.30003 0.30370 0.30600 0.31340 0.32277 0.32717 0.32760 0.34473 0.34565 0.34804 0.34817 0.34855 0.34892 0.34922 0.34933 0.34938 0.34944 0.34951 0.34954 0.34967 0.34974 0.34990 0.35005 0.35009 0.35044 0.35058 0.35357 0.35697 0.40439 0.41377 0.41599 0.41691 0.41734 0.41789 0.41927 0.41955 0.42228 0.43514 0.44088 0.44398 0.44846 0.45016 0.45321 0.45511 0.45581 0.45604 0.45715 0.45757 0.45878 0.45912 0.45970 0.46050 0.46059 0.46102 0.46220 0.48905 0.68410 RFO step: Lambda=-1.98740618D-09. 1 2 0.00083560 0.00000020 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.40651 2.79441 2.64005 1.93162 2.79462 2.63997 1.93166 2.90589 2.90746 2.09418 2.90737 2.90594 2.09403 2.68288 2.67708 2.67847 2.68061 2.68065 2.67829 2.68283 2.67734 2.66781 2.07084 2.66963 2.07259 2.66914 2.07299 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-0.22790 1.13945 -1.11101 -3.11710 0.11898 -3.04959 3.00081 -0.16777 -1.75812 2.27431 0.24774 1.12741 -1.12335 3.13327 -0.11598 3.05260 -2.99409 0.17449 -2.86403 0.35325 -0.66141 2.55587 1.43577 -1.63014 -1.58778 1.48054 2.47337 -0.74150 0.37464 -2.84023 -1.47308 1.59624 0.74818 -2.46568 2.84706 -0.36680 2.85397 -0.36413 0.65074 -2.56737 -1.44595 1.61913 -3.07749 0.06299 -0.00968 3.13080 3.08180 -0.04323 0.01455 -3.11048 3.07176 -0.05693 0.00124 -3.12745 -3.06547 0.09207 0.00307 -3.12258 3.06668 -0.09067 -0.00286 3.12298 -3.07300 0.05507 -0.00152 3.12654 3.07665 -0.06381 0.00968 -3.13079 -3.08105 0.04378 -0.01456 3.11026 -0.00170 3.13961 3.14100 -0.00087 -0.00386 3.13760 3.12470 -0.01703 0.00483 3.14129 -3.12101 0.01545 0.00169 -3.13966 -3.14103 0.00081 -0.00806 3.14123 3.11680 -0.01710 -0.00476 -3.14128 3.12088 -0.01564 0.00394 -3.13756 -3.12398 0.01770 0.00812 -3.14119 -3.11653 0.01734 0.00839 -3.13844 -3.13293 0.00343 0.00217 3.14123 -3.13929 -0.00023 -0.00238 3.13684 -3.13884 0.00038 -0.00833 3.13844 3.13302 -0.00339 -0.00356 -3.13992 3.13032 -0.00604 0.00211 -3.13695 3.13863 -0.00043 -0.00197 -3.14119 3.13953 0.00031 0.00348 3.13989 -3.13037 0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.003717 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.445506e-09 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 10 4 10 33 5 10 34 6 7 31 8 9 32 11 15 12 16 13 17 14 18 19 35 20 36 21 37 22 38 23 39 24 40 25 41 26 42 27 43 28 44 29 45 30 46 27 47 28 48 29 49 30 50 51 52 53 54 1.2735 1.4787 1.3971 1.0222 1.4788 1.397 1.0222 1.5377 1.5386 1.1082 1.5385 1.5378 1.1081 1.4197 1.4167 1.4174 1.4185 1.4185 1.4173 1.4197 1.4168 1.4117 1.0958 1.4127 1.0968 1.4124 1.097 1.4118 1.0958 1.4136 1.0953 1.4125 1.097 1.4128 1.0967 1.4136 1.0953 1.4145 1.096 1.4142 1.0958 1.4147 1.096 1.4144 1.096 1.413 1.0961 1.4147 1.096 1.4142 1.0958 1.413 1.0961 1.0958 1.0959 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 5 5 10 2 2 2 6 6 7 3 3 3 8 8 9 4 4 11 4 4 12 5 5 13 5 5 14 1 1 2 6 6 19 7 7 20 8 8 21 9 9 22 6 6 23 7 7 24 8 8 25 9 9 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 19 19 23 20 20 24 21 21 25 22 22 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 10 33 33 10 34 34 6 7 31 7 31 31 8 9 32 9 32 32 11 15 15 12 16 16 13 17 17 14 18 18 2 3 3 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 27 47 47 28 48 48 29 49 49 30 50 50 23 51 51 24 52 52 25 53 53 26 54 54 120.839 117.3012 120.2378 120.8122 117.305 120.2203 111.9864 109.8053 103.8264 114.9291 107.8733 107.713 109.8758 111.8933 103.8525 114.9524 107.666 107.8939 120.3165 121.0465 118.4991 119.1651 121.8421 118.8624 121.8196 119.1811 118.8728 120.3675 121.002 118.4893 122.5803 122.579 114.8218 120.76 119.5949 119.645 120.6769 119.1583 120.1606 120.5755 119.7091 119.7092 120.7605 119.6006 119.6389 120.8458 119.0474 120.1 120.5762 119.7074 119.7101 120.6667 119.1454 120.1833 120.8532 119.0479 120.092 120.3167 119.6807 120.0026 120.1179 119.8425 120.0397 120.1853 119.8606 119.9534 120.3234 119.6756 120.001 120.2503 119.7338 120.0144 120.1901 119.8541 119.9552 120.1194 119.8421 120.0385 120.2492 119.7344 120.0149 119.3227 120.3203 120.3564 119.5758 120.2293 120.1947 119.5795 120.192 120.2284 119.319 120.3222 120.3581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 10 10 10 33 33 33 4 4 33 33 10 10 10 34 34 34 5 5 34 34 2 2 7 7 31 31 2 2 6 6 31 31 3 3 9 9 32 32 3 3 8 8 32 32 4 4 15 15 4 4 11 11 4 4 16 16 4 4 12 12 5 5 17 17 5 5 13 13 5 5 18 18 5 5 14 14 6 6 35 35 7 7 36 36 8 8 37 37 9 9 38 38 6 6 39 39 7 7 40 40 8 8 41 41 9 9 42 42 11 11 43 43 12 12 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 2 2 2 2 2 2 2 2 2 2 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 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 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 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 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 6 7 31 6 7 31 1 3 1 3 8 9 32 8 9 32 1 2 1 2 11 15 11 15 11 15 12 16 12 16 12 16 13 17 13 17 13 17 14 18 14 18 14 18 19 35 19 35 23 39 23 39 20 36 20 36 24 40 24 40 21 37 21 37 25 41 25 41 22 38 22 38 26 42 26 42 27 43 27 43 28 44 28 44 29 45 29 45 30 46 30 46 27 47 27 47 28 48 28 48 29 49 29 49 30 50 30 50 23 51 23 51 24 52 24 52 25 53 25 53 26 54 26 54 19 51 19 51 20 52 20 52 21 53 21 53 22 54 22 -129.1642 101.8938 -13.0456 65.3209 -63.6212 -178.5605 6.8352 -174.7101 171.9271 -9.6181 -100.7362 130.3071 14.1935 64.6005 -64.3561 179.5302 -6.6346 174.9106 -171.5462 9.9991 -164.125 20.2072 -37.9251 146.4072 82.2346 -93.4332 -90.9554 84.845 141.7296 -42.4699 21.4816 -162.718 -84.374 91.4907 42.893 -141.2423 163.1481 -20.9873 163.5075 -20.877 37.2714 -147.1131 -82.8581 92.7574 -176.3301 3.6065 -0.5532 179.3833 176.5766 -2.4739 0.8319 -178.2187 175.9957 -3.2654 0.0691 -179.192 -175.6356 5.2816 0.1771 -178.9057 175.7122 -5.1947 -0.1648 178.9283 -176.075 3.1485 -0.0875 179.1361 176.2768 -3.6589 0.5526 -179.3831 -176.529 2.51 -0.833 178.206 -0.0979 179.8856 179.9656 -0.0509 -0.2207 179.7727 179.033 -0.9737 0.2779 179.9832 -178.8152 0.8902 0.0977 -179.8881 -179.9666 0.0476 -0.4614 179.9798 178.5793 -0.9796 -0.2725 -179.9816 178.8103 -0.8988 0.2275 -179.769 -178.988 1.0155 0.4649 -179.977 -178.5641 0.994 0.4795 -179.8199 -179.5039 0.1967 0.1255 179.9801 -179.8679 -0.0133 -0.1365 179.7274 -179.8415 0.0223 -0.477 179.8191 179.5088 -0.1952 -0.203 -179.9035 179.3546 -0.3459 0.1193 -179.7354 179.8281 -0.0265 -0.1143 -179.9781 179.8821 0.0183 0.1988 179.9026 -179.358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,6,7,8,9,4,5,10,2,3,1/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)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.3,30.1/rA:54O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s1s2s3;s6;s7;s8;s9;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s4;s5;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2101848 0.0913174 0.0689581 -9.94358 -9.91271 -9.91015 -9.90973 -9.90847 -9.90573 -9.90437 -9.90401 -9.90392 -9.90198 -9.90188 -9.90094 -9.90085 -9.90062 -9.90018 -9.90013 -9.89999 -9.89992 -9.89990 -9.89907 -9.89841 -9.89776 -9.89687 -9.89682 -9.89591 -0.97646 -0.85422 -0.83796 -0.78823 -0.78126 -0.77912 -0.77806 -0.71900 -0.70312 -0.68160 -0.67831 -0.67759 -0.67661 -0.67389 -0.67219 -0.62670 -0.60493 -0.55715 -0.55381 -0.55091 -0.54832 -0.54284 -0.53823 -0.53226 -0.52270 -0.51770 -0.50644 -0.47203 -0.47112 -0.46937 -0.45436 -0.43095 -0.41799 -0.41603 -0.41283 -0.41085 -0.40703 -0.39830 -0.39534 -0.39475 -0.38535 -0.38257 -0.37904 -0.37522 -0.37371 -0.37139 -0.36652 -0.36497 -0.35617 -0.35315 -0.34374 -0.32898 -0.32774 -0.32074 -0.31834 -0.31098 -0.30900 -0.30530 -0.30153 -0.29766 -0.29555 -0.29468 -0.28980 -0.23779 -0.23491 -0.23225 -0.23044 -0.22855 -0.22613 -0.22399 -0.21741 -0.21234 -0.20643 -0.19955 -0.04375 -0.04175 -0.03887 -0.03482 -0.03426 -0.03144 -0.02872 -0.02657 0.01222 0.04908 0.08389 0.08717 0.08929 0.09559 0.09880 0.10074 0.10218 0.10378 0.10479 0.11853 0.12898 0.13181 0.13454 0.13583 0.13811 0.13875 0.13985 0.14259 0.14337 0.14587 0.15140 0.15793 0.15849 0.16237 0.16680 0.16951 0.17149 0.17641 0.18807 0.19426 0.20102 0.20318 0.20661 0.21420 0.21640 0.22049 0.23037 0.23416 0.23623 0.24004 0.24306 0.25279 0.25710 0.26183 0.26252 0.26868 0.27359 0.27757 0.27988 0.28193 0.28466 0.28936 0.29319 0.29620 0.30034 0.30433 0.31344 0.31586 0.32075 0.32819 0.33030 0.33200 0.33952 0.34238 0.34618 0.34849 0.35198 0.35349 0.35866 0.36071 0.36650 0.36910 0.37164 0.37267 0.37525 0.37751 0.38011 0.38188 0.38282 0.38592 0.38773 0.39819 0.40217 0.40588 0.40698 0.41029 0.41053 0.41293 0.41765 0.41870 0.42610 0.42781 0.43790 0.44231 0.44325 0.44513 0.45209 0.45398 0.45776 0.46639 0.47502 0.48227 0.48359 0.48662 0.49761 0.50016 0.51439 0.52139 0.52386 0.52528 0.53319 0.54136 0.54690 0.56214 0.56698 0.57193 0.58769 0.59516 0.59825 0.60975 0.61840 0.62624 0.63272 0.63505 0.63693 0.64395 0.65191 0.65522 0.65767 0.66161 0.66597 0.67528 0.67706 0.68003 0.70083 0.70702 0.71304 0.72127 0.73594 0.74664 0.75320 0.76289 0.77825 0.79012 0.79507 0.81610 0.83910 0.84203 0.85003 0.86923 0.87871 0.89030 0.89855 0.91173 0.91424 0.91970 0.92489 0.93626 0.93906 0.94628 0.95053 0.95551 0.96982 0.98539 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-0.03314 -0.07877 0.00411 -0.02198 -0.00302 0.01438 -0.01025 -0.00289 0.00083 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.3759 -0.9123 -3.0767 3.2311 -161.1487 -160.0519 -172.6545 0.5585 0.7990 -6.6352 3.4697 4.5664 -8.0361 0.5585 0.7990 -6.6352 1.3244 -21.6670 -0.5603 -13.0313 1.9374 -18.5810 -0.3381 -26.6864 -4.6564 -11.2805 -13536.9915 -5408.6594 -1018.6514 -305.5761 12.9618 -372.2180 2.3404 84.5222 136.4262 -2968.2269 -2561.4430 -1121.9721 75.1281 -39.3238 -56.6782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,6,7,8,9,4,5,10,2,3,1/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)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.3,30.1/rA:54O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s1s2s3;s6;s7;s8;s9;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s4;s5;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2006831 0.0928151 0.0674508 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= 334 334 334 334 334 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 134088 LenC2= 20963 LenP2D= 62888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 8.84D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 331 331 331 331 331 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1225.88201758591 -1225.93208916464 -0.050071578728 -1226.20272789830 -0.270638733668 -1225.30606315630 0.896664742001 -1226.28647939787 -0.980416241570 -1226.36136088133 -0.074881483454 -1226.36354079553 -0.002179914205 -1226.36368083561 -0.000140040080 -1226.36376293923 -0.000082103617 -1226.36377566604 -0.000012726807 -1226.36379107240 -0.000015406362 -1226.36378341575 0.000007656645 -1226.36379308514 -0.000009669387 -1226.36379342649 -0.000000341348 -1226.36379342987 -0.000000003378 -1226.36379342995 -0.000000000080 -1226.36379343004 -0.000000000098 -1226.36379343012 -0.000000000080 -1226.36379343 18 1.221130659334e+03 -8.094944565620e+03 3.025915890247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 402653184 MDV= 402405131 LenX= 402405131 LenY= 402283586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47902180e-01 -3.58932122e-01 -1.21046755e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001121193 -0.000521763 0.062881242 -0.004747247 -0.002961676 0.015730738 0.003713898 0.006382492 0.018383902 -0.007678282 0.009214267 0.006087271 0.008601482 -0.005650381 0.005148898 -0.004990140 -0.005989630 0.003578163 -0.002736314 0.009817922 0.007436772 0.002037225 0.006779716 0.012072030 0.004904295 -0.005913273 -0.000246533 -0.000816779 0.003797703 -0.066241571 0.003480620 -0.003614228 0.003521023 -0.003934206 0.000985358 0.007879707 0.000508404 0.003479150 -0.003739069 -0.005047817 -0.005420101 0.001602608 -0.007343626 0.002416531 -0.002854091 0.001578427 0.001959013 -0.006670030 0.001336698 -0.001153926 0.004212232 0.007436059 0.002274799 -0.000178448 0.009394807 -0.000584081 0.002886830 -0.002728837 -0.006319635 0.007521623 -0.002839561 0.000585241 -0.009889258 -0.009618541 -0.000631741 0.001000694 -0.002875857 0.007358394 -0.005252303 0.004029232 -0.002578357 -0.008727967 0.000615418 -0.009074754 0.006136444 0.004465382 0.008697794 -0.000807140 0.007287543 0.007148027 -0.003841598 0.003329902 -0.010446459 0.000435770 -0.004395204 -0.009272179 -0.003218511 -0.006389410 0.008564445 -0.000909142 -0.002586187 -0.007891147 -0.016941362 0.002775032 -0.000829712 -0.018467946 -0.002356311 -0.000163422 -0.004357138 0.002290118 0.000559237 -0.006386183 0.000596120 -0.002841986 0.001711463 -0.000555892 0.001932646 0.000955730 -0.001011038 0.004535296 -0.002767381 -0.000717993 -0.002822271 0.000033487 -0.003390733 -0.002216112 0.000569646 0.001815925 0.003012632 -0.002993645 0.001695197 0.001459364 0.003714166 0.003687286 -0.001363995 -0.000651924 0.004740870 -0.000339037 0.001186213 -0.000782460 -0.003031988 0.003605017 -0.001984594 -0.000279449 -0.004560018 -0.004883411 -0.000362598 0.000197808 -0.001441331 0.003978919 -0.002840880 0.002643651 -0.001956863 -0.003919147 -0.000254662 -0.004038242 0.002527477 0.001909143 0.004456550 -0.000390003 0.003615071 0.003712385 -0.001993099 0.001867961 -0.004921052 -0.000005161 -0.002256856 -0.004332393 -0.001688687 -0.003113673 0.004414570 -0.000478719 0.066241571 0.008860927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.37924279131 -1226.37927013175 -0.000027340439 -1226.37926983085 0.000000300897 -1226.37927026507 -0.000000434216 -1226.37927027853 -0.000000013463 -1226.37927028153 -0.000000002998 -1226.37927028182 -0.000000000293 -1226.37927028189 -0.000000000061 -1226.37927028 8 1.219944273756e+03 -8.044898949856e+03 3.001538277716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 402653184 MDV= 402405131 LenX= 402405131 LenY= 402283586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -18.724940 -14.022649 -14.022643 -10.023066 -9.948168 -9.948093 -9.916413 -9.916185 -9.915762 -9.915573 -9.908259 -9.908153 -9.907676 -9.907565 -9.906913 -9.906780 -9.906303 -9.906152 -9.906140 -9.906080 -9.905862 -9.905729 -9.905307 -9.905154 -9.903546 -9.903342 -9.902937 -9.902756 -9.902722 -9.902606 -0.954039 -0.854077 -0.840417 -0.782058 -0.775352 -0.772812 -0.772640 -0.717359 -0.699903 -0.675895 -0.675815 -0.674770 -0.674169 -0.670495 -0.670331 -0.630344 -0.605676 -0.557676 -0.551453 -0.550121 -0.546937 -0.542054 -0.537456 -0.533032 -0.523710 -0.522522 -0.507400 -0.471121 -0.467664 -0.466438 -0.454883 -0.432844 -0.417992 -0.413852 -0.413605 -0.410200 -0.408922 -0.397030 -0.395696 -0.395122 -0.385504 -0.381646 -0.374824 -0.373693 -0.372509 -0.370777 -0.367964 -0.363002 -0.353097 -0.352749 -0.340353 -0.325486 -0.325306 -0.318290 -0.317410 -0.311258 -0.310683 -0.305057 -0.303190 -0.297536 -0.296648 -0.294600 -0.292371 -0.235224 -0.233323 -0.228765 -0.228611 -0.226765 -0.224772 -0.223351 -0.217569 -0.211540 -0.205987 -0.201851 -0.046352 -0.045154 -0.043806 -0.038902 -0.037943 -0.036390 -0.032666 -0.032107 0.010928 0.039825 0.082844 0.086348 0.087023 0.091728 0.093362 0.095756 0.099251 0.099982 0.101720 0.115513 0.129117 0.130140 0.130990 0.133725 0.134276 0.134687 0.135695 0.138744 0.141692 0.143376 0.146862 0.152718 0.156296 0.159755 0.161876 0.164390 0.168317 0.174208 0.187466 0.189950 0.193719 0.198801 0.203418 0.208877 0.209946 0.215503 0.226898 0.230179 0.232642 0.235356 0.237928 0.251759 0.252004 0.255772 0.259278 0.264974 0.267432 0.276146 0.277932 0.278100 0.283249 0.288412 0.290833 0.291308 0.292287 0.299424 0.310690 0.314936 0.318558 0.328062 0.331541 0.332960 0.334998 0.337228 0.341006 0.344121 0.344620 0.350420 0.354090 0.354831 0.358312 0.361417 0.364193 0.369542 0.371449 0.371777 0.373935 0.375615 0.379358 0.380808 0.383054 0.395290 0.396344 0.398816 0.400368 0.402240 0.403703 0.409791 0.410324 0.413244 0.417639 0.423602 0.427685 0.431252 0.435367 0.437096 0.443099 0.444752 0.444883 0.465327 0.470657 0.474431 0.478151 0.481619 0.488253 0.494847 0.499215 0.511024 0.512158 0.512863 0.515134 0.523745 0.532906 0.540744 0.552621 0.555328 0.575521 0.587741 0.592496 0.597548 0.604454 0.615577 0.619467 0.622395 0.628126 0.628221 0.635121 0.635499 0.642697 0.646485 0.660557 0.666797 0.673486 0.681780 0.693704 0.698045 0.703678 0.710566 0.723134 0.729895 0.747838 0.762915 0.776571 0.795476 0.797549 0.818383 0.822200 0.829765 0.847773 0.861331 0.883604 0.891619 0.898224 0.907329 0.908546 0.910924 0.915833 0.916444 0.930788 0.938070 0.948215 0.953961 0.957490 0.966556 0.984803 0.994430 1.014659 1.018175 1.025167 1.036279 1.042377 1.044391 1.060948 1.070585 1.086385 1.095138 1.109424 1.113609 1.128932 1.132921 1.137045 1.152433 1.163227 1.173559 1.179765 1.183863 1.211376 1.247755 1.257197 1.275802 1.308761 1.315975 1.329866 1.342584 1.352377 1.366876 1.459364 1.463399 1.478152 1.499068 1.512899 1.582549 1.619625 1.744975 22.281172 22.313615 22.380237 22.388103 22.410273 22.540753 22.543207 22.553051 22.554532 22.557545 22.561936 22.565319 22.567501 22.637897 22.641230 22.646809 22.650269 22.680203 22.681683 22.688949 22.692810 22.723948 22.731082 22.777206 22.778553 22.780820 22.783962 31.505209 31.525826 41.573711 29.117937 22.045484 22.045581 15.959732 15.957262 15.957267 15.954834 15.954827 15.954905 15.954889 15.955744 15.955742 15.956073 15.956077 15.955860 15.955858 15.955715 15.954383 15.955741 15.954398 15.955617 15.955615 15.956271 15.956271 15.954561 15.954556 15.954460 15.954434 15.954448 15.954484 2.309262 2.196420 1.804615 1.512933 1.553376 1.493154 1.497646 1.553337 1.641648 1.604182 1.604824 1.604034 1.614848 1.641115 1.641954 1.652923 1.638942 1.553753 1.394080 1.418197 1.457062 1.542245 1.496569 1.582940 1.440480 1.490958 1.467066 1.123704 0.984489 0.982907 1.165199 1.360982 1.409546 1.311960 1.367727 1.374746 1.342667 1.345587 1.332050 1.266220 1.305787 1.402906 1.220261 1.197053 1.254708 1.204837 1.361977 1.542817 1.321514 1.427350 1.974384 0.995189 0.985962 1.160699 1.104304 1.302960 1.336061 1.394778 1.386309 1.379348 1.407465 1.408966 1.470935 1.318678 1.302277 1.137134 1.147160 1.464387 1.148374 1.274086 1.214882 1.938785 1.784370 1.910060 1.384147 1.331384 1.423167 1.452055 1.413602 1.445040 1.416958 1.422662 2.254265 1.309253 1.670198 1.499992 1.329646 1.547241 1.698762 1.250260 1.204997 1.256442 1.173968 1.488817 1.152699 1.138701 1.214374 1.230542 1.432122 1.197229 1.195642 1.188982 1.237474 1.225072 1.370960 1.553931 1.321866 1.552290 1.343463 1.339589 1.298882 1.385981 1.811617 1.736022 1.747686 1.302972 1.185719 1.029919 1.226685 1.068338 1.075382 1.332559 1.586197 1.153486 1.043678 1.435000 1.261662 1.199253 1.279894 1.276461 1.269326 1.394862 1.419248 1.548778 1.323277 1.483214 1.404001 1.358566 1.393452 1.497701 1.640219 1.541057 1.646657 1.510528 1.398355 1.842267 1.472229 1.410407 1.542290 2.023427 2.065627 1.787414 1.737534 1.797769 1.903719 1.720294 1.826585 1.759484 1.521877 1.566149 1.522272 1.474702 1.712874 1.578151 1.958494 1.662209 1.665606 1.963241 1.529957 1.505510 1.999250 1.834157 1.828303 1.714066 1.722162 1.809309 2.004439 1.988734 2.301606 2.328139 2.021419 1.988453 2.011110 2.030983 2.061481 1.904798 2.212229 1.696530 2.652549 2.065007 2.084512 2.082086 2.162715 2.169110 2.481693 2.408428 1.942879 1.880272 1.971679 1.931895 2.048214 1.923171 2.225320 2.295181 2.201520 2.718714 2.062782 3.045308 3.230120 3.128017 2.016627 2.045811 2.152581 2.306432 1.832038 1.893534 2.173749 2.176310 2.613379 2.545475 2.636291 2.642065 2.563637 2.783400 2.367165 2.382615 2.401182 2.659836 2.452268 2.430164 2.914160 2.591456 2.668431 2.738413 2.443686 2.605822 2.658883 2.711058 2.898075 2.872214 2.891339 2.725263 2.968359 2.896120 2.924663 2.886583 2.937416 2.939243 2.942990 2.932495 3.016022 2.928168 2.749657 2.985942 3.104548 2.948293 2.967006 3.003410 2.873307 2.795073 2.886695 2.745879 2.694759 2.687123 2.613954 2.546225 2.965399 2.567664 2.535565 2.551417 2.595204 2.695337 2.691737 2.692005 2.721903 3.177787 2.756386 2.945567 2.932865 2.755526 3.667437 2.886342 2.890598 2.921684 2.973214 3.478472 3.459609 5.113364 57.409531 57.407912 57.406562 57.405667 57.394771 57.412081 57.411226 57.406985 57.406762 57.408273 57.406405 57.405796 57.407160 57.402652 57.402321 57.393781 57.394504 57.397007 57.396926 57.398054 57.398620 57.390272 57.391397 57.381496 57.380304 57.382069 57.381002 80.072349 80.074390 105.844598 1.219944273756D+03 PT30878.600S Wed Nov 8 19:27:57 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13240 0.85929 0.96540 0.84270 1.28982 1.08543 1.04972 0.43130 0.40102 0.21109 1.15925 0.83101 0.82580 0.75247 0.92744 1.19465 0.95816 0.14716 0.50315 0.13158 1.15915 0.83114 0.81697 0.73665 0.93756 1.20950 0.96352 0.14244 0.51013 0.14142 1.17431 0.81391 0.72154 0.71318 0.79502 0.89477 0.92171 0.01201 0.07216 0.23063 1.17430 0.81390 0.72049 0.73017 0.79361 0.89468 0.92483 0.02658 0.08893 0.19679 1.17436 0.81385 0.75238 0.41853 0.91452 0.87255 0.81397 -0.18174 -0.03139 0.09186 1.17436 0.81389 0.75507 0.37748 0.81436 0.89147 0.89743 0.09871 -0.12128 -0.19362 1.17437 0.81388 0.75609 0.37900 0.79885 0.90126 0.89923 0.09720 -0.12969 -0.20885 1.17437 0.81389 0.75575 0.38746 0.92094 0.90941 0.76949 -0.21505 -0.15298 0.22025 1.17444 0.81433 0.79366 0.13001 0.86280 0.78065 0.86860 0.08098 0.15284 0.06190 1.17434 0.81399 0.75085 0.54043 0.91853 0.89417 0.82309 0.05539 0.15737 0.23903 1.17436 0.81399 0.75324 0.55647 0.80982 0.91643 0.90365 0.21253 0.07189 0.21426 1.17433 0.81398 0.75073 0.52751 0.80229 0.93057 0.90547 0.20452 0.15169 0.12412 1.17434 0.81398 0.75110 0.54642 0.92280 0.94715 0.76495 0.08146 0.15450 0.23117 1.17435 0.81399 0.74992 0.55233 0.94954 0.86920 0.81479 0.21502 0.09431 0.20374 1.17433 0.81398 0.75020 0.53984 0.80891 0.92590 0.90350 0.19351 0.06998 0.21989 1.17436 0.81401 0.75306 0.54868 0.80090 0.91146 0.91784 0.21532 0.08357 0.23209 1.17434 0.81399 0.75041 0.55003 0.95115 0.91874 0.76443 0.21621 0.03655 0.23854 1.17438 0.81410 0.75473 0.51939 0.94129 0.87020 0.81190 0.16486 0.03944 0.15745 1.17438 0.81410 0.75500 0.51904 0.80093 0.92022 0.90140 0.16980 0.07185 0.11180 1.17438 0.81411 0.75498 0.51815 0.79584 0.90941 0.91776 0.21926 -0.02027 0.16342 1.17438 0.81410 0.75512 0.51794 0.94502 0.92061 0.75739 0.16250 -0.04833 0.24578 1.17438 0.81409 0.75480 0.51466 0.92116 0.88329 0.81707 -0.04239 0.17113 0.21809 1.17438 0.81411 0.75488 0.51835 0.80858 0.91262 0.90301 0.22685 0.01378 0.11847 1.17439 0.81411 0.75547 0.51647 0.79039 0.92627 0.90491 0.18381 0.13008 0.03825 1.17438 0.81409 0.75473 0.51896 0.92548 0.93917 0.75737 -0.02803 0.13768 0.24425 1.17438 0.81413 0.75488 0.52428 0.92665 0.88019 0.81572 0.05362 0.13584 0.17429 1.17439 0.81414 0.75521 0.52625 0.80551 0.92828 0.88731 0.18886 0.15056 0.01847 1.17439 0.81414 0.75497 0.52652 0.79877 0.92428 0.89877 0.21460 0.11499 0.02650 1.17439 0.81413 0.75514 0.52401 0.92704 0.93334 0.76165 0.03138 0.09087 0.24008 0.49347 0.22948 0.49296 0.23464 0.49927 0.21466 0.49901 0.20539 0.51783 0.22273 0.51433 0.21221 0.51949 0.22428 0.51745 0.22054 0.51665 0.21551 0.51853 0.21834 0.51828 0.23379 0.51815 0.22439 0.51982 0.24968 0.51949 0.25040 0.51968 0.24980 0.51974 0.24993 0.52001 0.25235 0.51989 0.25045 0.51939 0.25007 0.51967 0.25087 0.51979 0.24845 0.51955 0.24830 0.51932 0.24779 0.51968 0.24775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.268180 -0.430660 -0.448483 -0.349216 -0.364295 0.361099 0.492110 0.518654 0.416476 0.279777 -0.367195 -0.426649 -0.385204 -0.387869 -0.437189 -0.400020 -0.451298 -0.414391 -0.247740 -0.238511 -0.247048 -0.244499 -0.226281 -0.245033 -0.234147 -0.238092 -0.253972 -0.248966 -0.247927 -0.252030 0.277045 0.272407 0.286072 0.295601 0.259446 0.273461 0.256224 0.262005 0.267842 0.263133 0.247925 0.257457 0.230497 0.230117 0.230518 0.230335 0.227645 0.229665 0.230547 0.229466 0.231765 0.232151 0.232886 0.232568 0.00000 -9.94809 -9.91641 -9.91619 -9.91576 -9.91557 -9.90826 -9.90815 -9.90768 -9.90757 -9.90691 -9.90678 -9.90630 -9.90615 -9.90614 -9.90608 -9.90586 -9.90573 -9.90531 -9.90515 -9.90355 -9.90334 -9.90294 -9.90276 -9.90272 -9.90261 -0.95404 -0.85408 -0.84042 -0.78206 -0.77535 -0.77281 -0.77264 -0.71736 -0.69990 -0.67589 -0.67581 -0.67477 -0.67417 -0.67050 -0.67033 -0.63034 -0.60568 -0.55768 -0.55145 -0.55012 -0.54694 -0.54205 -0.53746 -0.53303 -0.52371 -0.52252 -0.50740 -0.47112 -0.46766 -0.46644 -0.45488 -0.43284 -0.41799 -0.41385 -0.41361 -0.41020 -0.40892 -0.39703 -0.39570 -0.39512 -0.38550 -0.38165 -0.37482 -0.37369 -0.37251 -0.37078 -0.36796 -0.36300 -0.35310 -0.35275 -0.34035 -0.32549 -0.32531 -0.31829 -0.31741 -0.31126 -0.31068 -0.30506 -0.30319 -0.29754 -0.29665 -0.29460 -0.29237 -0.23522 -0.23332 -0.22876 -0.22861 -0.22677 -0.22477 -0.22335 -0.21757 -0.21154 -0.20599 -0.20185 -0.04635 -0.04515 -0.04381 -0.03890 -0.03794 -0.03639 -0.03267 -0.03211 0.01093 0.03982 0.08284 0.08635 0.08702 0.09173 0.09336 0.09576 0.09925 0.09998 0.10172 0.11551 0.12912 0.13014 0.13099 0.13373 0.13428 0.13469 0.13570 0.13874 0.14169 0.14338 0.14686 0.15272 0.15630 0.15975 0.16188 0.16439 0.16832 0.17421 0.18747 0.18995 0.19372 0.19880 0.20342 0.20888 0.20995 0.21550 0.22690 0.23018 0.23264 0.23536 0.23793 0.25176 0.25200 0.25577 0.25928 0.26497 0.26743 0.27615 0.27793 0.27810 0.28325 0.28841 0.29083 0.29131 0.29229 0.29942 0.31069 0.31494 0.31856 0.32806 0.33154 0.33296 0.33500 0.33723 0.34101 0.34412 0.34462 0.35042 0.35409 0.35483 0.35831 0.36142 0.36419 0.36954 0.37145 0.37178 0.37393 0.37562 0.37936 0.38081 0.38305 0.39529 0.39634 0.39882 0.40037 0.40224 0.40370 0.40979 0.41032 0.41324 0.41764 0.42360 0.42768 0.43125 0.43537 0.43710 0.44310 0.44475 0.44488 0.46533 0.47066 0.47443 0.47815 0.48162 0.48825 0.49485 0.49921 0.51102 0.51216 0.51286 0.51513 0.52374 0.53291 0.54074 0.55262 0.55533 0.57552 0.58774 0.59250 0.59755 0.60445 0.61558 0.61947 0.62240 0.62813 0.62822 0.63512 0.63550 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13250 0.85923 0.96803 0.86339 1.28687 1.09081 1.00940 0.45381 0.42109 0.23204 1.15914 0.83115 0.81791 0.72265 0.93895 1.21399 0.96118 0.13798 0.51949 0.14013 1.15914 0.83115 0.81803 0.72227 0.93871 1.21425 0.96111 0.13800 0.52001 0.13934 1.17429 0.81390 0.72190 0.71285 0.79197 0.88329 0.94202 0.00869 0.06791 0.20220 1.17429 0.81390 0.72201 0.71196 0.79036 0.88384 0.94297 0.00850 0.06715 0.20359 1.17441 0.81390 0.75227 0.43757 0.90810 0.89059 0.78022 -0.19038 -0.11438 0.17340 1.17441 0.81394 0.75451 0.40140 0.80610 0.89111 0.88162 0.09227 -0.12865 -0.16868 1.17441 0.81394 0.75454 0.40103 0.80407 0.89015 0.88477 0.09947 -0.12691 -0.17914 1.17441 0.81390 0.75216 0.43831 0.90894 0.88931 0.78068 -0.19224 -0.11024 0.17174 1.17448 0.81439 0.79252 0.11599 0.85769 0.77552 0.86210 0.10077 0.14577 0.05551 1.17437 0.81401 0.75042 0.56083 0.91171 0.92503 0.78059 0.06306 0.15363 0.23959 1.17439 0.81403 0.75280 0.56675 0.80064 0.91404 0.89780 0.22221 0.05124 0.22359 1.17437 0.81400 0.74998 0.55716 0.79944 0.92799 0.88978 0.20509 0.09161 0.18172 1.17437 0.81401 0.75044 0.56132 0.91233 0.92362 0.78135 0.06376 0.15364 0.23907 1.17438 0.81402 0.74972 0.56520 0.94343 0.89360 0.77851 0.20765 0.05376 0.23663 1.17437 0.81400 0.75001 0.55711 0.80150 0.92932 0.88634 0.20291 0.09534 0.17954 1.17439 0.81403 0.75286 0.56679 0.79827 0.91347 0.90073 0.22203 0.05384 0.22166 1.17438 0.81402 0.74967 0.56531 0.94410 0.89223 0.77928 0.20925 0.05507 0.23389 1.17441 0.81413 0.75473 0.53029 0.93621 0.89579 0.77254 0.15953 -0.01614 0.21920 1.17442 0.81413 0.75487 0.52949 0.79217 0.92455 0.88722 0.18200 0.08914 0.08526 1.17441 0.81414 0.75476 0.52876 0.79691 0.91061 0.89754 0.23175 -0.01516 0.14482 1.17441 0.81413 0.75475 0.53024 0.93699 0.89438 0.77317 0.15916 -0.01368 0.21710 1.17442 0.81412 0.75474 0.52689 0.91399 0.91442 0.77484 -0.03220 0.14822 0.23669 1.17441 0.81414 0.75477 0.52877 0.79915 0.91122 0.89463 0.23066 -0.01892 0.14966 1.17442 0.81413 0.75486 0.52949 0.79005 0.92306 0.89082 0.18479 0.08632 0.08532 1.17442 0.81412 0.75475 0.52685 0.91468 0.91283 0.77576 -0.03268 0.14887 0.23640 1.17442 0.81416 0.75488 0.53645 0.91926 0.90806 0.77551 0.04643 0.10048 0.21847 1.17442 0.81416 0.75518 0.53867 0.79470 0.93050 0.87625 0.19389 0.13043 0.03626 1.17442 0.81416 0.75517 0.53868 0.79280 0.92980 0.87885 0.19730 0.13296 0.03032 1.17442 0.81416 0.75490 0.53641 0.91969 0.90666 0.77646 0.04458 0.10235 0.21851 0.50250 0.22157 0.50265 0.22140 0.49674 0.21374 0.49678 0.21375 0.51504 0.23223 0.51384 0.23048 0.51528 0.23156 0.51502 0.23187 0.51477 0.23229 0.51523 0.23125 0.51377 0.22982 0.51478 0.23205 0.51630 0.25735 0.51606 0.25738 0.51630 0.25794 0.51629 0.25731 0.51633 0.25974 0.51630 0.25788 0.51606 0.25743 0.51632 0.25969 0.51596 0.25557 0.51591 0.25513 0.51591 0.25518 0.51596 0.25550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.317160 -0.442571 -0.442015 -0.319014 -0.318573 0.374293 0.481980 0.483681 0.373035 0.305267 -0.373257 -0.417499 -0.391134 -0.373913 -0.416903 -0.390443 -0.418066 -0.417201 -0.240704 -0.233268 -0.238552 -0.240656 -0.226132 -0.238504 -0.233266 -0.225999 -0.248126 -0.244461 -0.244462 -0.248140 0.275930 0.275947 0.289515 0.289472 0.252732 0.255678 0.253152 0.253107 0.252945 0.253517 0.256405 0.253168 0.226357 0.226557 0.225756 0.226401 0.223934 0.225822 0.226503 0.223990 0.228466 0.228967 0.228902 0.228538 0.00000 2.55864048e-03 -3.55159451e-01 -1.41058800e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0065 -0.9027 -3.5854 3.6973 -161.5111 -157.7024 -175.7829 0.0841 0.0363 -7.7300 3.4877 7.2964 -10.7841 0.0841 0.0363 -7.7300 0.4827 -26.6058 0.2154 0.0039 16.3692 -19.5799 -0.2204 -31.1524 -13.9831 1.2422 -13445.9590 -5707.0877 -850.9115 8.1650 -15.4115 10.6705 -13.3071 -31.2254 169.3947 -3056.8001 -2571.9855 -1192.0603 98.6091 -6.9392 0.9327 0 -1226.3792703 9.686E-9 5.108E-6 2.593,5.424688,-8.017688,0.0625583,0.027013,-5.7470812 C01 [X(C27H24N2O1)] 0.0025586 -0.3551595 -1.410588 @ 0.000001703 -0.000005389 0.000006628 0.000002983 -0.000006106 0.000006884 0.000004234 -0.000000495 -0.000000217 -0.000010188 0.000002105 -0.000001663 -0.000004311 -0.000004590 -0.000003469 0.000004099 0.000000493 -0.000001648 0.000003044 -0.000002815 -0.000004568 0.000003501 0.000007702 0.000000255 -0.000014372 -0.000004368 0.000005785 0.000001724 -0.000001550 -0.000003144 -0.000000300 -0.000001944 0.000003910 0.000000924 -0.000010297 -0.000006451 -0.000001050 0.000004974 0.000002804 0.000007072 -0.000002039 0.000002242 0.000001218 -0.000000929 0.000007695 -0.000002065 0.000007564 0.000006249 -0.000000240 -0.000009891 -0.000010847 0.000001036 0.000006704 0.000005137 0.000000193 0.000001001 0.000006109 -0.000003797 0.000001222 -0.000005374 0.000000771 0.000003270 -0.000007313 -0.000000065 0.000004829 0.000003654 -0.000001363 0.000001388 0.000010132 -0.000001820 -0.000000638 -0.000002804 0.000002838 0.000000677 -0.000009806 0.000003499 -0.000000676 0.000008361 0.000000790 -0.000000480 0.000009361 0.000003869 0.000002065 -0.000017921 -0.000000332 -0.000001440 -0.000009570 -0.000002623 -0.000000750 0.000008743 -0.000000658 -0.000004697 0.000000309 0.000003769 -0.000003080 -0.000001006 0.000000135 0.000004664 0.000002563 -0.000001835 0.000004162 0.000001029 0.000000715 -0.000000648 0.000000521 -0.000000477 -0.000002915 -0.000005239 0.000000264 0.000000550 -0.000006882 -0.000000928 -0.000000608 0.000000735 0.000000359 0.000002819 0.000007327 0.000000439 0.000001611 -0.000005399 -0.000002736 -0.000004980 -0.000004983 -0.000000743 0.000000085 0.000007208 -0.000000846 -0.000000760 0.000005811 0.000000573 -0.000004158 -0.000010892 -0.000000266 0.000006066 -0.000007370 0.000000532 -0.000000802 0.000004048 0.000001137 0.000002341 0.000011566 -0.000000163 0.000005713 -0.000006935 -0.000000524 -0.000003955 -0.000011667 -0.000000540 0.000002941 0.000011418 -0.000000728 0.000001084 0.000010731 0.000000320 0.000001874 -0.000010795 0.000000392 0.000001612 -0.000011617 0.000000839 0.000001484 0.000010362 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,6,7,8,9,4,5,10,2,3,1/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)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.3,30.1/rA:54O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s1s2s3;s6;s7;s8;s9;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s4;s5;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000201756 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C27H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.3016999999997 0 1 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,6,7,8,9,4,5,10,2,3,1/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)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.3,30.1/rA:54O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s1s2s3;s6;s7;s8;s9;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s4;s5;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8455.inp" -scrdir="/scratch/" chk=000201756-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000027 0.086352 0.023589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.753809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2597.0371402240 348 816 348 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C27H24N2O 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 0 368.3016999999997 AuxInfo=1/0/N:27,28,29,30,19,23,20,24,21,25,22,26,11,15,12,16,13,17,14,18,6,7,8,9,4,5,10,2,3,1/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)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.3,30.1/rA:54O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s5;s5;s1s2s3;s6;s7;s8;s9;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s4;s5;s2;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2006831 0.0928151 0.0674508 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= 26106 NPrTT= 134088 LenC2= 20963 LenP2D= 62888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 8.84D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 331 331 331 331 331 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1225.92120592110 -1225.90566082215 0.015545098955 -1226.20261247774 -0.296951655591 -1226.11515126970 0.087461208041 -1226.34733215358 -0.232180883884 -1226.37790397594 -0.030571822358 -1226.37866717229 -0.000763196349 -1226.37912416117 -0.000456988882 -1226.37916057794 -0.000036416768 -1226.37935481975 -0.000194241808 -1226.37936871000 -0.000013890252 -1226.37936213776 0.000006572244 -1226.37937075334 -0.000008615584 -1226.37937112891 -0.000000375569 -1226.37937113382 -0.000000004913 -1226.37937113436 -0.000000000535 -1226.37937113439 -0.000000000028 -1226.37937113444 -0.000000000057 -1226.37937113 18 1.219943647653e+03 -8.044897670261e+03 3.001537511250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 402653184 MDV= 402404555 LenX= 402404555 LenY= 402283010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 6.56D+02 8.01D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.24D+02 2.65D+00. 162 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 5.13D-01 6.40D-02. 162 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.20D-04 7.28D-04. 113 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 4.76D-08 1.20D-05. 11 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.67D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 775 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.971 0.383 362.394 -0.165 23.174 201.118 535.581 1.203 652.849 -0.250 77.795 434.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13073.200S Wed Nov 8 20:22:44 2017 -18.72495 -14.02265 -14.02264 -10.02308 -9.94817 -9.94810 -9.91642 -9.91620 -9.91577 -9.91559 -9.90826 -9.90816 -9.90768 -9.90757 -9.90692 -9.90679 -9.90631 -9.90616 -9.90614 -9.90609 -9.90587 -9.90573 -9.90531 -9.90516 -9.90356 -9.90335 -9.90294 -9.90276 -9.90273 -9.90261 -0.95404 -0.85408 -0.84042 -0.78206 -0.77535 -0.77281 -0.77264 -0.71736 -0.69991 -0.67590 -0.67582 -0.67477 -0.67417 -0.67050 -0.67033 -0.63035 -0.60568 -0.55768 -0.55146 -0.55012 -0.54694 -0.54206 -0.53746 -0.53303 -0.52371 -0.52252 -0.50740 -0.47112 -0.46767 -0.46644 -0.45488 -0.43285 -0.41799 -0.41386 -0.41361 -0.41020 -0.40892 -0.39703 -0.39570 -0.39513 -0.38551 -0.38165 -0.37483 -0.37370 -0.37251 -0.37078 -0.36797 -0.36301 -0.35310 -0.35275 -0.34036 -0.32549 -0.32532 -0.31830 -0.31741 -0.31126 -0.31069 -0.30506 -0.30319 -0.29754 -0.29665 -0.29460 -0.29238 -0.23523 -0.23333 -0.22877 -0.22862 -0.22677 -0.22478 -0.22335 -0.21757 -0.21154 -0.20599 -0.20185 -0.04636 -0.04516 -0.04381 -0.03891 -0.03795 -0.03640 -0.03267 -0.03211 0.01092 0.03982 0.08284 0.08634 0.08702 0.09173 0.09336 0.09574 0.09924 0.09997 0.10171 0.11550 0.12911 0.13013 0.13098 0.13372 0.13427 0.13468 0.13568 0.13874 0.14169 0.14336 0.14684 0.15271 0.15629 0.15975 0.16187 0.16438 0.16830 0.17421 0.18744 0.18994 0.19370 0.19876 0.20340 0.20884 0.20993 0.21548 0.22685 0.23017 0.23262 0.23535 0.23790 0.25174 0.25199 0.25575 0.25926 0.26495 0.26740 0.27608 0.27790 0.27808 0.28322 0.28841 0.29081 0.29126 0.29228 0.29937 0.31067 0.31491 0.31852 0.32805 0.33153 0.33294 0.33498 0.33722 0.34100 0.34412 0.34461 0.35039 0.35408 0.35483 0.35830 0.36141 0.36419 0.36954 0.37146 0.37178 0.37393 0.37561 0.37934 0.38080 0.38305 0.39527 0.39632 0.39880 0.40035 0.40224 0.40370 0.40977 0.41031 0.41323 0.41764 0.42360 0.42767 0.43124 0.43536 0.43709 0.44309 0.44474 0.44488 0.46534 0.47064 0.47441 0.47813 0.48159 0.48824 0.49484 0.49919 0.51098 0.51215 0.51284 0.51512 0.52373 0.53290 0.54071 0.55260 0.55531 0.57551 0.58774 0.59248 0.59754 0.60446 0.61557 0.61945 0.62239 0.62812 0.62822 0.63512 0.63549 0.64268 0.64648 0.66056 0.66678 0.67349 0.68177 0.69370 0.69802 0.70366 0.71055 0.72313 0.72989 0.74782 0.76290 0.77655 0.79544 0.79750 0.81833 0.82220 0.82973 0.84773 0.86132 0.88358 0.89158 0.89820 0.90730 0.90854 0.91091 0.91582 0.91643 0.93079 0.93806 0.94821 0.95396 0.95748 0.96654 0.98479 0.99442 1.01465 1.01816 1.02512 1.03629 1.04238 1.04437 1.06090 1.07055 1.08637 1.09513 1.10940 1.11360 1.12891 1.13291 1.13703 1.15243 1.16322 1.17356 1.17976 1.18385 1.21137 1.24775 1.25718 1.27579 1.30875 1.31596 1.32985 1.34258 1.35236 1.36687 1.45932 1.46341 1.47815 1.49907 1.51291 1.58254 1.61960 1.74497 22.28116 22.31361 22.38023 22.38810 22.41026 22.54075 22.54320 22.55305 22.55453 22.55754 22.56193 22.56532 22.56749 22.63789 22.64122 22.64680 22.65026 22.68020 22.68168 22.68894 22.69280 22.72394 22.73107 22.77720 22.77855 22.78081 22.78396 31.50521 31.52583 41.57370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.317026 -0.442388 -0.441835 -0.319305 -0.318805 0.374256 0.481917 0.483579 0.372970 0.304930 -0.373283 -0.417470 -0.391146 -0.373929 -0.416849 -0.390434 -0.417976 -0.417114 -0.240675 -0.233234 -0.238578 -0.240643 -0.226120 -0.238519 -0.233231 -0.225990 -0.248104 -0.244414 -0.244411 -0.248111 0.276012 0.276009 0.289498 0.289455 0.252753 0.255696 0.253167 0.253119 0.252970 0.253534 0.256400 0.253190 0.226343 0.226551 0.225769 0.226390 0.223932 0.225829 0.226496 0.223992 0.228463 0.228951 0.228886 0.228532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.317026 -0.152890 -0.152380 -0.043293 -0.042796 0.374256 0.481917 0.483579 0.372970 0.304930 -0.120530 -0.161775 -0.137979 -0.120810 -0.163879 -0.136899 -0.161576 -0.163924 -0.014332 -0.006683 -0.012809 -0.014254 -0.002188 -0.012690 -0.006734 -0.001998 -0.019641 -0.015463 -0.015524 -0.019579 0.00000 2.34913085e-03 2.69770472e-01 -1.42938285e+00 3.28970887e+02 3.83102514e-01 3.62393698e+02 -1.64506058e-01 2.31737471e+01 2.01117699e+02 -0.0003 0.0004 0.0006 3.5661 4.3888 7.6131 9.2151 13.2914 27.7322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9888 12.9147 27.6519 29.2221 35.1660 45.3887 49.0618 51.5725 66.9478 75.6844 82.8824 94.2242 162.9168 181.0631 210.8802 213.7944 222.7036 241.8733 260.2648 293.0781 296.6471 308.7400 312.1255 377.8151 402.8593 403.2661 407.0437 408.1124 417.9880 447.7151 469.5875 490.6657 537.4294 549.0547 603.2041 606.0848 609.4294 610.1804 616.9368 617.2430 622.1806 622.4405 643.1950 696.2756 704.4016 705.4933 708.6868 709.1974 713.1271 747.0527 748.5779 772.1660 774.9733 827.9750 849.5578 856.3547 858.0137 861.9897 863.4621 863.9292 869.9318 927.5896 930.2118 936.1631 936.8708 980.7508 981.4463 985.2771 985.9129 990.2554 990.5059 991.4171 991.6266 994.4746 997.0610 998.0536 998.1149 1002.0807 1021.6028 1026.6029 1028.1338 1028.5753 1038.3222 1080.2212 1082.3027 1083.6257 1087.2641 1137.5324 1170.7538 1171.4463 1172.6078 1172.8574 1181.1217 1186.0012 1189.5975 1190.8872 1191.7354 1195.1548 1214.6817 1217.9807 1218.7108 1270.0578 1271.1581 1293.6534 1307.9653 1318.5421 1323.0991 1342.9130 1343.4888 1380.2120 1380.5904 1383.9567 1384.1369 1434.5216 1434.5965 1444.0852 1444.4395 1448.7256 1480.4835 1480.8229 1482.3535 1483.1118 1487.6763 1588.2402 1589.3924 1594.1634 1594.3169 1611.1387 1611.3301 1613.6741 1613.8510 1619.2150 3000.0896 3001.2500 3117.1383 3117.4881 3121.4954 3121.6471 3123.5185 3123.6802 3128.5124 3128.7312 3134.6676 3134.7961 3141.3942 3141.6759 3145.2102 3145.4194 3149.0345 3149.2265 3162.3390 3162.4796 3163.4496 3163.6207 3529.7153 3536.7757 5.5944 5.6758 3.7499 3.7762 6.0463 4.4227 3.9931 5.2492 5.5697 6.5510 4.5458 4.6711 5.6242 5.0780 4.2053 4.7571 4.5388 4.8487 5.8326 3.6533 4.5850 4.4516 2.7006 3.2377 2.9171 2.8329 2.8332 2.8741 2.1627 3.6808 3.4655 3.2783 3.4413 1.4546 3.7222 5.5302 4.2917 5.6671 6.2936 6.3928 5.9685 5.2485 5.0595 5.7355 2.4454 2.0266 1.7811 1.9272 3.9238 1.6662 1.7623 2.0029 1.9902 3.6956 3.3170 1.2602 1.2524 1.2686 1.3142 3.3748 3.2510 1.4684 1.4833 1.4932 1.5455 1.4439 1.4394 1.5150 1.5252 4.7922 5.0070 4.4999 4.3855 1.9614 1.3343 1.3198 1.3240 2.2900 3.2813 2.3185 2.1539 2.1288 2.9334 1.6439 1.6144 1.5961 1.6756 3.6292 1.0666 1.0530 1.0657 1.0596 1.5571 1.2496 1.1314 1.1181 1.6799 2.4681 1.5610 2.2293 2.4239 1.5431 1.5328 1.2861 1.4411 1.3189 1.3928 1.3041 1.3034 7.6459 7.1965 6.1764 6.1203 2.2292 2.2237 2.1187 2.1180 1.6255 2.2560 2.2545 2.2554 2.2474 2.2095 5.9429 6.0497 6.2161 6.2177 6.0110 5.9879 6.0359 6.1072 5.0190 1.0815 1.0817 1.0860 1.0859 1.0843 1.0843 1.0871 1.0870 1.0875 1.0875 1.0918 1.0918 1.0919 1.0919 1.0962 1.0961 1.0958 1.0958 1.1015 1.1015 1.1015 1.1014 1.0775 1.0766 0.0003 0.0006 0.0017 0.0019 0.0044 0.0054 0.0057 0.0082 0.0147 0.0221 0.0184 0.0244 0.0880 0.0981 0.1102 0.1281 0.1326 0.1671 0.2328 0.1849 0.2377 0.2500 0.1550 0.2723 0.2789 0.2714 0.2766 0.2820 0.2226 0.4347 0.4502 0.4650 0.5856 0.2584 0.7980 1.1969 0.9391 1.2432 1.4113 1.4350 1.3613 1.1981 1.2332 1.6383 0.7149 0.5943 0.5271 0.5711 1.1757 0.5479 0.5818 0.7036 0.7042 1.4927 1.4105 0.5445 0.5432 0.5554 0.5773 1.4841 1.4495 0.7444 0.7562 0.7710 0.7992 0.8183 0.8169 0.8666 0.8735 2.7687 2.8943 2.6059 2.5407 1.1429 0.7815 0.7746 0.7771 1.3548 2.0177 1.4397 1.3415 1.3269 1.8633 1.1302 1.1142 1.1043 1.1670 2.7669 0.8614 0.8514 0.8634 0.8588 1.2798 1.0356 0.9433 0.9343 1.4057 2.0771 1.3570 1.9485 2.1211 1.4665 1.4593 1.2681 1.4526 1.3510 1.4366 1.3856 1.3862 8.5816 8.0817 6.9700 6.9085 2.7028 2.6964 2.6032 2.6036 2.0100 2.9134 2.9128 2.9200 2.9126 2.8812 8.8324 9.0042 9.3076 9.3117 9.1932 9.1600 9.2603 9.3718 7.7531 5.7353 5.7405 6.2172 6.2179 6.2250 6.2256 6.2487 6.2493 6.2711 6.2719 6.3210 6.3217 6.3488 6.3498 6.3888 6.3896 6.4024 6.4032 6.4899 6.4905 6.4944 6.4950 7.9092 7.9347 0.0040 0.0094 0.1324 0.1867 0.1025 0.2864 0.4626 0.3554 7.9621 9.0377 0.8011 1.8119 0.7210 0.2181 0.7447 1.1340 6.2402 0.6496 30.2244 3.1966 0.0697 1.2670 0.9616 22.5622 0.0097 0.0433 0.0568 0.4241 5.9364 5.6749 4.8213 9.9613 54.3394 166.2947 27.4429 11.7158 91.7548 6.3362 0.6212 0.0296 8.5655 26.0959 7.3644 3.1216 63.2993 22.1514 68.8466 5.4744 64.3552 0.6897 67.6130 43.6707 40.8909 12.0359 1.0521 0.2645 1.3732 0.1913 1.6573 34.4047 0.5507 4.4775 5.5891 1.1239 0.0338 0.1550 0.5481 0.0403 0.4316 0.3438 0.6734 0.0687 0.7603 1.1443 2.0973 0.0612 0.0984 2.6173 40.9208 2.3215 4.4806 18.2030 14.3823 18.5962 2.8645 6.5138 1.5637 1.1976 8.3910 0.0509 0.5450 0.2896 77.4732 1.9749 4.7139 0.9331 7.8103 5.4887 176.3222 6.8710 16.1598 7.8595 11.7757 11.5579 112.6737 0.3838 102.7366 6.0716 11.8203 1.6484 0.1146 1.2837 0.3076 4.9185 12.1772 8.1852 7.9017 41.8504 12.7301 9.6753 106.0120 43.3826 733.7483 13.4424 2.1486 0.2883 0.7856 0.0163 15.2026 24.4949 10.6767 105.6063 37.3046 6.1806 5.4812 6.0649 1.5901 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