Gaussian 09 GINC-KIMIK2030 CBGUSER 000278067 EM64L-G09RevD.01 25-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 302.2188999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,23,24,13,21,22,15,17,18,19,20,4,2,3,1/E:(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:53OO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;;s17;s2s4s17;s3s4s18;s17;s18;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31599.inp" -scrdir="/scratch/" chk=000278067.chk nprocshared=4 mem=7GB #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 000278067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 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 16 16 16 17 17 17 18 18 21 21 22 22 23 23 24 4 15 19 20 19 20 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 45 46 47 48 49 18 19 21 20 22 23 50 24 51 24 52 53 1.3791 1.4808 1.1982 1.1982 1.449 1.449 1.5347 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.1072 1.1072 1.5347 1.1071 1.1071 1.5347 1.1075 1.1075 1.5345 1.1071 1.1071 1.5326 1.1077 1.1077 1.5352 1.1069 1.1069 1.5264 1.1096 1.1096 1.5272 1.1076 1.1076 1.1008 1.1008 1.0959 1.0956 1.0959 1.4236 1.5054 1.3782 1.5054 1.3782 1.4155 1.091 1.4155 1.091 1.3897 1.0914 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 4 1 1 19 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 1 1 1 13 13 45 14 14 14 47 47 48 18 18 19 17 17 20 2 2 4 3 3 4 17 17 23 18 18 24 21 21 24 22 22 23 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 16 16 16 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 15 19 20 20 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 13 45 46 45 46 46 47 48 49 48 49 49 19 21 21 20 22 22 4 17 17 4 18 18 23 50 50 24 51 51 24 52 52 23 53 53 111.2101 121.0231 121.0257 114.5907 111.4278 109.8586 109.8584 109.8854 109.8856 105.77 111.4234 109.8817 109.8815 109.8554 109.8554 105.7894 111.3759 109.8372 109.8373 109.9127 109.9131 105.8146 111.4464 109.8795 109.8796 109.8547 109.855 105.7696 111.3599 109.8814 109.8817 109.9054 109.906 105.7549 111.434 109.8622 109.8621 109.8689 109.8691 105.79 111.1177 109.8112 109.8105 109.9821 109.9824 106.0096 111.4967 109.9593 109.9592 109.7814 109.7811 105.7004 110.8171 110.6474 110.6444 109.6033 109.5948 105.3918 111.718 109.8538 109.8541 109.7053 109.7056 105.8342 100.7935 108.9645 108.9835 113.3894 113.3868 110.7375 111.6039 111.1906 111.6035 107.4261 107.3618 107.4265 109.6995 121.1692 129.1312 109.6992 121.1692 129.1315 126.1723 130.8819 102.8966 126.1715 130.8823 102.897 117.772 121.3973 120.8305 117.772 121.3973 120.8306 121.0586 118.8971 120.0443 121.0585 118.8971 120.0443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 15 15 4 4 4 1 1 20 20 1 1 19 19 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 19 19 21 21 18 18 21 21 18 18 19 19 17 17 22 22 17 17 20 20 17 17 50 50 18 18 51 51 21 21 52 52 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 4 4 15 15 15 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 24 24 24 24 19 20 13 45 46 2 17 2 17 3 18 3 18 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 1 45 46 1 45 46 1 45 46 47 48 49 47 48 49 47 48 49 20 22 20 22 2 4 2 4 23 50 23 50 3 4 3 4 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 53 -100.9297 100.885 179.9126 -60.5604 60.3807 18.113 -164.2137 177.6132 -4.7136 -18.1156 164.213 -177.6152 4.7134 -179.9945 -57.9974 58.0086 -57.9724 64.0246 -179.9694 57.9833 179.9804 -64.0136 -179.9982 57.9947 -57.9906 57.9952 -64.0119 -179.9971 -57.9918 -179.9988 64.0159 -179.9994 57.9906 -57.989 57.9883 -64.0216 179.9988 -57.9874 -179.9974 64.023 179.9968 -57.9857 57.9784 -58.0398 63.9777 179.9418 58.033 -179.9495 -63.9854 179.9956 57.9877 -57.9965 -57.98 -179.9879 64.0279 57.971 -64.0369 179.9789 179.9976 -58.0977 58.0929 57.994 179.8987 -63.9107 -57.9981 63.9066 -179.9027 179.9976 57.9915 -57.9968 -57.9985 179.9955 64.0072 57.9937 -64.0124 179.9994 179.9782 58.1857 -58.2421 58.1731 -63.6194 179.9528 -58.2173 179.9902 63.5624 -179.9986 58.0157 -58.0125 -57.8899 -179.8756 64.0962 57.8929 -64.0927 179.879 179.7825 63.4927 -63.9067 -57.815 -174.1048 58.4958 57.3895 -58.9002 173.7004 60.0506 179.9837 -60.083 -177.8784 -57.9453 61.988 -62.0208 57.9122 177.8456 -0.0004 -179.9045 179.904 -0.0001 -179.7811 2.7033 0.3244 -177.1912 0.179 -179.9391 -179.9371 -0.0552 179.7836 -2.7027 -0.3221 177.1915 -0.1789 179.9391 179.9375 0.0555 -0.1786 179.7714 179.9388 -0.1112 0.1788 -179.7715 -179.9385 0.1112 -0.0001 179.9496 -179.9496 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 12883 LenP2D= 39643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.74D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00307 0.00307 0.00307 0.00307 0.00308 0.00309 0.00310 0.00333 0.00398 0.00407 0.00460 0.00623 0.00974 0.01095 0.01571 0.01600 0.01684 0.01897 0.01992 0.02066 0.02083 0.02138 0.02196 0.02225 0.03407 0.03408 0.03408 0.03411 0.03413 0.03426 0.03430 0.03476 0.03510 0.03641 0.04331 0.04768 0.04769 0.04770 0.04770 0.04773 0.04774 0.04789 0.04809 0.04824 0.04872 0.05480 0.05514 0.05542 0.05560 0.08167 0.08296 0.08405 0.08408 0.08409 0.08431 0.08433 0.08434 0.08438 0.08441 0.11130 0.12085 0.12174 0.12256 0.12262 0.12265 0.12281 0.12283 0.12284 0.12286 0.12289 0.13332 0.15492 0.15999 0.16000 0.16000 0.16000 0.16000 0.16026 0.21588 0.21834 0.21903 0.21906 0.21908 0.21909 0.21909 0.21909 0.21928 0.22000 0.22234 0.22517 0.23310 0.24114 0.24524 0.24605 0.24996 0.24999 0.25159 0.26440 0.28947 0.28989 0.28993 0.28995 0.28996 0.29006 0.29015 0.29117 0.29584 0.29796 0.30645 0.31065 0.31888 0.32644 0.32716 0.32765 0.32841 0.32851 0.32858 0.32860 0.32872 0.32880 0.32901 0.32901 0.32902 0.32906 0.32909 0.32910 0.32911 0.32913 0.32914 0.32926 0.32929 0.33568 0.33597 0.33774 0.34021 0.34138 0.34200 0.34379 0.34655 0.34671 0.34696 0.34744 0.37790 0.38739 0.40814 0.41812 0.45896 0.47605 0.47796 0.49191 0.85033 1.05747 RFO step: Lambda=-4.02398062D-07. 1 2 3 0.00137655 0.00000219 0.00000000 0.00001530 0.00001528 0.00001528 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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-0.00004 -0.00006 -0.00148 -0.00124 -0.00073 -0.00049 -0.00297 0.00046 -0.00380 -0.00037 0.00025 -0.00015 0.00117 0.00077 -0.00146 0.00188 -0.00173 0.00162 0.00041 0.00000 0.00070 0.00029 0.00004 -0.00010 0.00045 0.00031 -0.00011 -0.00027 0.00030 0.00014 -0.00011 0.00005 0.00003 0.00019 2.67529 2.85267 2.36403 2.36431 2.70876 2.70858 2.92008 2.92039 2.09804 2.09798 2.92039 2.09814 2.09825 2.91973 2.09795 2.09809 2.92037 2.09819 2.09813 2.92062 2.09721 2.09713 2.92049 2.09836 2.09828 2.92489 2.09730 2.09700 2.92124 2.09830 2.09825 2.88606 2.09124 2.09148 2.91803 2.09639 2.09632 2.09087 2.09074 2.09106 2.08949 2.09107 2.68093 2.83550 2.65025 2.83535 2.65037 2.68301 2.06826 2.68296 2.06827 2.67879 2.06970 2.06968 1.93341 2.14040 2.14390 1.98882 1.97833 1.90691 1.90691 1.90701 1.90672 1.85383 1.97796 1.90733 1.90738 1.90681 1.90644 1.85381 1.97569 1.90698 1.90630 1.90816 1.90817 1.85463 1.97862 1.90684 1.90684 1.90692 1.90697 1.85349 1.97543 1.90814 1.90806 1.90689 1.90615 1.85532 1.97894 1.90711 1.90703 1.90641 1.90663 1.85354 1.96281 1.90523 1.90671 1.91411 1.91345 1.85857 1.97818 1.90803 1.90814 1.90596 1.90596 1.85341 1.95111 1.91825 1.91739 1.90225 1.90230 1.87067 1.97258 1.90492 1.90484 1.91171 1.91203 1.85398 1.84244 1.89006 1.89089 1.95606 1.95460 1.92575 1.93690 1.94722 1.93663 1.88131 1.87761 1.88137 1.90530 2.11866 2.25922 1.90509 2.11856 2.25953 2.20038 2.27011 1.81262 2.19980 2.27049 1.81284 2.05291 2.10665 2.12362 2.05290 2.10671 2.12358 2.11162 2.08829 2.08327 2.11171 2.08825 2.08323 -1.66892 1.63384 3.11413 -1.07126 1.01762 0.14671 -3.00735 3.14023 -0.01383 -0.14497 3.00719 -3.13815 0.01400 3.13653 -1.01573 1.00603 -1.01552 1.11541 3.13717 1.00578 3.13671 -1.12472 3.13725 1.00640 -1.01556 1.00617 -1.12468 3.13655 -1.01508 3.13725 1.11530 3.13899 1.00784 -1.01297 1.00778 -1.12338 3.13900 -1.01318 3.13885 1.11804 3.13132 -1.02198 1.00244 -1.02167 1.10821 3.13263 1.00199 3.13187 -1.12689 3.13975 1.00883 -1.01229 -1.01232 3.13995 1.11882 1.00860 -1.12232 3.13974 3.13350 -1.02115 1.00477 1.00292 3.13145 -1.12581 -1.01973 1.10880 3.13473 3.14038 1.00988 -1.01223 -1.01150 3.14119 1.11908 1.00901 -1.12149 3.13959 3.12249 1.00776 -1.04649 0.99901 -1.11572 3.11322 -1.03579 3.13266 1.07842 3.14122 1.00942 -1.00980 -1.01032 3.14107 1.12185 1.00942 -1.12238 3.14158 3.12474 1.07083 -1.10432 -1.03447 -3.08838 1.01966 1.00181 -1.05210 3.05594 1.04509 -3.13976 -1.04153 -3.11010 -1.01177 1.08646 -1.08304 1.01529 3.11352 0.00029 -3.14053 3.14104 0.00021 3.13622 0.00780 -0.00444 -3.13286 0.00175 3.14089 -3.14088 -0.00174 -3.13869 -0.00826 0.00205 3.13248 -0.00196 -3.14132 3.14058 0.00122 -0.00195 3.13851 -3.14107 -0.00061 0.00174 -3.13867 3.14108 0.00067 0.00021 3.14063 -3.14025 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000018 0.006874 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240030e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 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 16 16 16 17 17 17 18 18 21 21 22 22 23 23 24 4 15 19 20 19 20 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 45 46 47 48 49 18 19 21 20 22 23 50 24 51 24 52 53 1.416 1.5093 1.251 1.2512 1.4334 1.4333 1.5452 1.5454 1.1102 1.1102 1.5454 1.1103 1.1103 1.545 1.1102 1.1103 1.5454 1.1103 1.1103 1.5455 1.1098 1.1097 1.5454 1.1104 1.1104 1.5478 1.1098 1.1097 1.5458 1.1104 1.1103 1.5273 1.1066 1.1068 1.5441 1.1094 1.1093 1.1064 1.1064 1.1065 1.1057 1.1065 1.4187 1.5004 1.4025 1.5003 1.4025 1.4197 1.0945 1.4197 1.0945 1.4176 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 4 1 1 19 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 1 1 1 13 13 45 14 14 14 47 47 48 18 18 19 17 17 20 2 2 4 3 3 4 17 17 23 18 18 24 21 21 24 22 22 23 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 16 16 16 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 15 19 20 20 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 13 45 46 45 46 46 47 48 49 48 49 49 19 21 21 20 22 22 4 17 17 4 18 18 23 50 50 24 51 51 24 52 52 23 53 53 110.7614 122.6226 122.8226 113.9481 113.3463 109.2599 109.258 109.2658 109.2478 106.2154 113.3279 109.283 109.2844 109.2534 109.2316 106.2139 113.1984 109.2629 109.223 109.3304 109.3295 106.2612 113.3638 109.2554 109.2549 109.2599 109.2614 106.1955 113.1783 109.3306 109.3249 109.2584 109.2153 106.302 113.3829 109.2698 109.2658 109.2299 109.2429 106.1983 112.4634 109.1607 109.2458 109.6691 109.6339 106.4876 113.339 109.3235 109.3298 109.2042 109.2037 106.1917 111.7784 109.9069 109.8587 108.9941 109.0014 107.1837 113.018 109.1445 109.1405 109.5329 109.5514 106.2257 105.5651 108.3019 108.3499 112.0713 111.9868 110.3246 110.9753 111.5669 110.9602 107.7925 107.5788 107.7957 109.1653 121.3899 129.4447 109.1535 121.3836 129.463 126.0716 130.0689 103.857 126.0371 130.0887 103.8686 117.6226 120.6978 121.6794 117.6219 120.7009 121.677 120.9884 119.6532 119.3584 120.9934 119.6509 119.3556 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 15 15 4 4 4 1 1 20 20 1 1 19 19 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 19 19 21 21 18 18 21 21 18 18 19 19 17 17 22 22 17 17 20 20 17 17 50 50 18 18 51 51 21 21 52 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 4 4 15 15 15 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 24 24 24 19 20 13 45 46 2 17 2 17 3 18 3 18 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 1 45 46 1 45 46 1 45 46 47 48 49 47 48 49 47 48 49 20 22 20 22 2 4 2 4 23 50 23 50 3 4 3 4 24 51 24 51 24 52 24 52 23 53 23 53 22 53 22 -95.7299 93.745 178.4145 -61.3882 58.2915 8.3956 -172.133 179.6895 -0.8392 -8.6148 172.1717 -179.889 0.8975 179.7001 -58.2051 57.6323 -58.1934 63.9013 179.7387 57.6182 179.7129 -64.4497 179.7553 57.6645 -58.184 57.6521 -64.4387 179.7128 -58.157 179.7522 63.9037 179.8564 57.7489 -58.0345 57.7451 -64.3624 179.8542 -58.0463 179.8462 64.0628 179.3987 -58.5677 57.4244 -58.5483 63.4854 179.4775 57.3975 179.4312 -64.5767 179.8911 57.7985 -58.0024 -58.0039 179.9035 64.1025 57.7857 -64.3069 179.8921 179.5416 -58.5035 57.5716 57.4676 179.4225 -64.5023 -58.4228 63.532 179.6072 179.9352 57.8665 -57.9922 -57.9501 179.9813 64.1225 57.816 -64.2526 179.8886 178.9036 57.7426 -59.9593 57.2377 -63.9233 178.3747 -59.3468 179.4922 61.7903 179.9794 57.8371 -57.8576 -57.8855 179.9723 64.2776 57.8365 -64.3057 179.9996 179.0539 61.363 -63.2422 -59.2575 -176.9485 58.4464 57.4211 -60.2698 175.125 59.8802 -179.8931 -59.6726 -178.1954 -57.9687 62.2518 -62.0524 58.1743 178.3947 0.1015 -179.868 180.01 0.0405 179.8624 0.4208 -0.0364 -179.478 0.0857 179.9686 -180.0262 -0.1434 -179.7498 -0.5812 0.2165 179.3851 -0.1355 -179.9842 179.9018 0.0531 -0.1142 179.8291 -179.9958 -0.0526 0.106 -179.817 179.9532 0.0301 0.0187 179.942 -179.9247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 302.2188999999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,23,24,13,21,22,15,17,18,19,20,4,2,3,1/E:(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:53OO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;;s17;s2s4s17;s3s4s18;s17;s18;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2778531 0.0364243 0.0358056 -10.02876 -9.94777 -9.94109 -9.94082 -9.93545 -9.93543 -9.93418 -9.93380 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 2.0148 -0.1219 -1.9558 2.8106 -104.8679 -152.9201 -147.8156 -0.4331 -7.8959 0.3219 30.3333 -17.7189 -12.6144 -0.4331 -7.8959 0.3219 729.5106 -2.2698 28.0947 46.1859 -3.0019 -47.7804 55.8655 0.8226 1.3554 0.4870 -34566.6354 -994.9804 -414.7580 -25.7885 -306.3462 -19.0898 23.0450 36.7509 15.2195 -6312.1315 -6554.2771 -213.5328 -15.5348 -38.5425 3.0618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,23,24,13,21,22,15,17,18,19,20,4,2,3,1/E:(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:53OO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;;s17;s2s4s17;s3s4s18;s17;s18;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1208297 0.0355979 0.0351108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 257 257 260 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 12775 LenP2D= 39301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.06D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 256 256 259 259 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1057.89613615080 -1057.69065041976 0.205485731041 -1058.32838961748 -0.637739197722 -1058.45220356720 -0.123813949714 -1058.50368503982 -0.051481472621 -1058.51476474290 -0.011079703086 -1058.51512698423 -0.000362241325 -1058.51515902922 -0.000032044990 -1058.51524355578 -0.000084526562 -1058.51524240890 0.000001146877 -1058.51524474266 -0.000002333757 -1058.51524606666 -0.000001323996 -1058.51524620011 -0.000000133457 -1058.51524620421 -0.000000004102 -1058.51524620426 -0.000000000045 -1058.51524620432 -0.000000000062 -1058.51524620 16 1.054107080332e+03 -6.054097127835e+03 2.147028868250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92698595e-01 -4.79402980e-02 -7.69475521e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 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 1 -0.009512659 0.000573837 0.009164651 -0.027604815 -0.073169920 0.011888121 -0.027820017 0.074002239 0.002464295 0.026695476 -0.000006189 -0.000827083 0.000232238 -0.000401927 -0.006463993 -0.000186143 0.000417132 0.006685693 -0.000011387 0.000400497 0.006386587 0.000123768 -0.000408469 -0.006549324 0.000346642 -0.000359502 -0.005640346 -0.000335791 0.000397468 0.006405407 -0.000314335 0.000243643 0.003744292 -0.001116373 -0.000374343 -0.006001804 -0.001589296 -0.000336060 -0.004783016 -0.001144417 0.000062987 0.000450975 -0.007363364 0.000753799 0.012300309 -0.005755155 -0.000132330 -0.002260624 -0.015860527 0.009993856 0.002688606 -0.015833970 -0.009641893 0.003928915 0.028230776 0.078533430 -0.014736508 0.028446967 -0.079683132 -0.004592093 0.010756060 -0.011180676 -0.001401828 0.010722908 0.010934048 -0.002830738 0.005064531 -0.016707402 0.000164943 0.005008756 0.016625356 -0.001997727 0.000021327 0.001986930 -0.000148282 0.000012941 -0.002007948 0.000015236 0.000007660 0.002067773 -0.000096631 -0.000001539 -0.002056928 0.000072872 0.000010095 0.002004459 -0.000042687 0.000000582 -0.001989033 0.000119589 0.000040562 0.002037020 -0.000086206 0.000031551 -0.002049856 0.000081454 0.000141337 0.001769508 -0.000400687 0.000129720 -0.001821102 -0.000261613 -0.000032146 -0.002064837 0.000038328 -0.000023253 0.002072457 -0.000133356 -0.000548772 -0.001490535 0.000142262 -0.000523944 0.001502459 0.000042999 0.000008780 0.002232198 -0.000011735 0.000000265 -0.002234055 0.000181942 0.000963113 -0.000530273 -0.003494983 0.000967663 0.000112651 -0.003495716 0.000884324 -0.001232220 0.000060803 0.000875086 0.001236254 -0.000011809 -0.001346067 0.002568575 -0.002389906 -0.001295543 -0.002854231 -0.002006046 0.000470059 0.005936302 0.003444443 -0.006358809 -0.000205234 -0.003390973 0.000486111 -0.005494786 0.004109440 -0.000827694 -0.002473130 0.000311027 -0.000828428 0.002493261 0.000009331 0.002776791 -0.000595184 -0.000390231 0.002778356 0.000543056 -0.000456572 0.079683132 0.013837072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.53070866858 -1058.53076457017 -0.000055901584 -1058.53118595223 -0.000421382061 -1058.53117852729 0.000007424938 -1058.53118844773 -0.000009920443 -1058.53118828000 0.000000167738 -1058.53118858141 -0.000000301414 -1058.53118858514 -0.000000003727 -1058.53118858641 -0.000000001274 -1058.53118858660 -0.000000000188 -1058.53118858661 -0.000000000010 -1058.53118859 11 1.053127644607e+03 -6.013841980559e+03 2.127415856656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13262 0.85900 0.96769 0.96206 0.84038 1.40341 1.09057 0.12578 0.44828 0.35506 1.13256 0.85910 0.98138 0.85260 1.26468 1.08168 1.01773 0.39792 0.24370 0.35274 1.13255 0.85911 0.98126 0.85286 1.26677 1.06880 1.02865 0.39996 0.23158 0.36327 1.15937 0.83082 0.83934 0.71206 0.88975 0.99335 1.12507 0.14620 0.10316 0.38280 1.17431 0.81421 0.72349 0.61942 0.85852 0.91495 0.87789 0.04942 0.21115 0.14224 1.17431 0.81421 0.72350 0.61895 0.85947 0.91418 0.87735 0.05007 0.20973 0.14308 1.17431 0.81421 0.72331 0.62017 0.85917 0.91492 0.87744 0.05022 0.20900 0.14234 1.17431 0.81421 0.72357 0.61870 0.85905 0.91432 0.87753 0.04954 0.20808 0.14274 1.17431 0.81422 0.72382 0.62005 0.85525 0.91799 0.87888 0.04427 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23.6723428,-13.6628259,-10.0095169,-1.3060055,-10.2641669,0.5270266 C01 [X(C20H29N1O3)] 0.6662243 -0.1036206 -1.0550208 @ 0.000199990 -0.000010607 -0.000030562 -0.000055389 -0.000033236 -0.000072723 0.000006148 0.000046320 0.000125844 -0.000208958 0.000019184 0.000155581 0.000000557 0.000002187 0.000001235 0.000002969 0.000002277 0.000000766 0.000003143 0.000001249 0.000004271 0.000000694 0.000001863 0.000000494 0.000001081 0.000001138 -0.000002678 0.000001966 0.000003378 0.000001039 0.000017885 0.000001822 0.000020522 -0.000001400 0.000001658 -0.000003664 -0.000023463 -0.000005409 -0.000044517 -0.000006286 0.000004776 0.000001242 -0.000127851 0.000006820 -0.000045644 0.000005309 0.000001382 -0.000006957 -0.000007309 0.000044823 -0.000097273 0.000042087 -0.000051343 0.000067547 0.000157149 -0.000027877 0.000221383 -0.000011337 -0.000005573 -0.000311567 -0.000062474 -0.000029823 -0.000012128 -0.000042315 0.000032717 0.000038950 0.000038057 0.000028174 -0.000003497 0.000032984 -0.000031369 -0.000011379 -0.000000973 0.000001701 0.000000765 0.000000695 -0.000005535 -0.000000118 0.000000901 0.000004781 0.000001483 -0.000000567 -0.000002196 -0.000002346 0.000002361 0.000004765 0.000001354 -0.000000244 -0.000003824 -0.000002395 -0.000000384 0.000002527 0.000000949 0.000000229 -0.000003623 -0.000000913 -0.000002749 0.000001506 0.000001393 -0.000001270 -0.000007638 0.000001183 0.000000169 -0.000001366 -0.000002533 0.000000851 0.000005903 0.000001291 -0.000003546 -0.000001268 -0.000006834 0.000000944 0.000000827 -0.000002023 -0.000000092 0.000004714 0.000002362 -0.000000627 -0.000003126 -0.000000679 0.000008057 -0.000008712 -0.000000760 0.000010441 0.000002759 0.000000259 0.000001180 0.000000559 -0.000001773 0.000001977 0.000006089 0.000001177 0.000008077 0.000002412 0.000007433 0.000006041 -0.000007585 0.000003869 -0.000001375 0.000010991 0.000008818 -0.000010843 0.000003664 -0.000007549 -0.000001574 -0.000007748 0.000006062 0.000018444 -0.000003440 -0.000010510 0.000019560 -0.000000760 -0.000003654 -0.000008545 -0.000018496 0.000007960 -0.000010374 0.000017589 -0.000000557 302.2188999999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,23,24,13,21,22,15,17,18,19,20,4,2,3,1/E:(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:53OO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;;s17;s2s4s17;s3s4s18;s17;s18;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000278067 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,23,24,13,21,22,15,17,18,19,20,4,2,3,1/E:(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:53OO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;;s17;s2s4s17;s3s4s18;s17;s18;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32273.inp" -scrdir="/scratch/" chk=000278067-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 000278067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000059 0.077170 0.022943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.313871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.7672513591 298 692 298 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H29NO3 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 0 302.2188999999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,23,24,13,21,22,15,17,18,19,20,4,2,3,1/E:(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:53OO1O1NCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;;s17;s2s4s17;s3s4s18;s17;s18;s21;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1208296 0.0355979 0.0351108 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 12775 LenP2D= 39301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.06D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 258 259 259 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1057.92036566409 -1057.55307870020 0.367286963892 -1058.32908405051 -0.776005350319 -1058.47843831532 -0.149354264809 -1058.51764978328 -0.039211467955 -1058.53052453707 -0.012874753792 -1058.53098541583 -0.000460878755 -1058.53101503151 -0.000029615684 -1058.53112873808 -0.000113706575 -1058.53112680056 0.000001937521 -1058.53113000229 -0.000003201727 -1058.53113066016 -0.000000657868 -1058.53113082905 -0.000000168890 -1058.53113083444 -0.000000005395 -1058.53113083477 -0.000000000329 -1058.53113083483 -0.000000000060 -1058.53113083487 -0.000000000034 -1058.53113083 17 1.053127868063e+03 -6.013842238381e+03 2.127415988124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 510000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.24D+02 1.56D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 3.46D+02 5.02D+00. 159 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.24D+00 1.33D-01. 157 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 5.92D-04 2.67D-03. 84 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 6.39D-08 3.04D-05. 11 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 6.15D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.41D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 731 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.838 -0.090 220.842 27.042 0.040 159.130 459.059 -0.706 515.971 61.599 1.686 270.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4675.900S 2018-03-25T20:41:35.000+02:00 -18.82343 -18.77526 -18.77515 -14.09601 -10.03309 -10.03300 -9.95298 -9.94746 -9.94718 -9.94163 -9.94159 -9.94036 -9.94007 -9.89890 -9.89730 -9.88965 -9.88668 -9.88458 -9.88452 -9.88350 -9.88269 -9.88223 -9.88185 -9.87637 -1.02605 -0.97491 -0.96697 -0.86084 -0.80188 -0.73764 -0.72583 -0.71505 -0.71417 -0.70192 -0.68099 -0.65356 -0.62964 -0.62261 -0.59539 -0.57650 -0.56847 -0.54805 -0.52922 -0.52416 -0.51404 -0.50734 -0.50463 -0.48110 -0.47637 -0.44281 -0.43918 -0.43814 -0.42434 -0.42086 -0.41657 -0.41101 -0.39262 -0.39247 -0.38717 -0.38279 -0.37548 -0.36965 -0.36877 -0.36119 -0.35883 -0.35177 -0.34874 -0.34307 -0.33823 -0.33543 -0.33019 -0.32258 -0.31859 -0.30529 -0.29842 -0.29150 -0.28735 -0.28458 -0.27977 -0.27598 -0.27358 -0.27048 -0.26823 -0.26197 -0.26023 -0.25438 -0.25220 -0.24806 -0.23819 -0.22210 -0.12673 -0.08153 -0.02568 -0.00230 0.01073 0.06673 0.08371 0.08401 0.08664 0.09138 0.09358 0.09438 0.09548 0.10600 0.10677 0.11461 0.11706 0.11949 0.12560 0.13222 0.13402 0.14267 0.14446 0.14708 0.14996 0.15530 0.15640 0.16281 0.16844 0.16867 0.17573 0.18074 0.18170 0.18261 0.18448 0.18688 0.18855 0.19183 0.19721 0.19891 0.20129 0.20692 0.20722 0.20885 0.21740 0.22868 0.22995 0.23067 0.23518 0.23892 0.24050 0.24816 0.25133 0.26080 0.26280 0.26588 0.27126 0.27434 0.27710 0.28184 0.28372 0.28899 0.30028 0.30083 0.30650 0.31023 0.31048 0.31185 0.31463 0.31694 0.32304 0.32635 0.32692 0.33793 0.34665 0.34918 0.35112 0.35172 0.35938 0.36462 0.36575 0.37432 0.38496 0.38812 0.39427 0.40142 0.40610 0.41506 0.41700 0.42067 0.42960 0.43074 0.43407 0.43899 0.46010 0.46278 0.47182 0.47314 0.47922 0.49372 0.49802 0.50488 0.51034 0.51478 0.52720 0.52937 0.53702 0.55126 0.55409 0.56104 0.56873 0.58974 0.59049 0.59344 0.61736 0.62182 0.64711 0.65377 0.69438 0.70518 0.70894 0.75696 0.76450 0.76915 0.78216 0.80339 0.83591 0.84030 0.85530 0.86486 0.86975 0.87729 0.88945 0.89187 0.91663 0.92966 0.93439 0.93989 0.95720 0.96352 0.96817 0.97948 0.98154 0.98405 0.99358 0.99808 1.00777 1.00918 1.02389 1.02661 1.04295 1.05993 1.07086 1.08575 1.09538 1.09903 1.11247 1.11314 1.12100 1.14221 1.15171 1.15398 1.15722 1.17014 1.17454 1.17927 1.18172 1.18223 1.18698 1.19496 1.19634 1.22273 1.25402 1.27512 1.33834 1.33988 1.37615 1.41019 1.43235 1.48528 1.56388 1.65926 1.71521 1.74831 22.23252 22.46109 22.47769 22.51937 22.52479 22.55369 22.55443 22.55518 22.58067 22.60433 22.62693 22.64527 22.65421 22.66288 22.66486 22.67413 22.68603 22.69345 22.69593 22.76091 31.44104 41.49819 41.53321 41.54555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O 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 H -0.184834 -0.184077 -0.184781 -0.181899 -0.385566 -0.384799 -0.385057 -0.382034 -0.380425 -0.372745 -0.380971 -0.353434 -0.399948 -0.356631 -0.287349 -0.696650 0.175668 0.176717 0.118690 0.119847 -0.346883 -0.346985 -0.210524 -0.210567 0.194862 0.194778 0.193360 0.193101 0.194885 0.194296 0.192298 0.192307 0.198539 0.198439 0.189278 0.189374 0.195288 0.196910 0.187780 0.187801 0.221859 0.221258 0.194634 0.194722 0.224043 0.222217 0.209749 0.214881 0.209705 0.269757 0.269744 0.239685 0.239686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.184834 -0.184077 -0.184781 -0.181899 0.004074 0.001662 0.004125 0.002571 0.016553 0.005907 0.011227 0.022147 0.043169 0.032725 0.158911 -0.062314 0.175668 0.176717 0.118690 0.119847 -0.077126 -0.077240 0.029160 0.029118 0.00000 6.66214345e-01 -9.25916096e-03 1.06018402e+00 3.41837926e+02 -8.95043946e-02 2.20842081e+02 2.70422056e+01 3.98967209e-02 1.59129779e+02 -10.4857 -5.6870 -0.0020 0.0013 0.0014 3.4893 6.6760 12.7894 19.3199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1901 12.3399 18.9433 26.7998 34.4620 39.9939 56.6506 68.0440 74.2957 90.2814 101.9366 102.4109 124.9028 126.5878 132.3934 137.3304 152.2851 155.1017 156.2084 186.2345 220.2983 225.4712 232.3783 260.3343 281.4786 305.1985 322.3783 372.2075 392.3150 404.6097 443.4011 453.6770 477.2965 497.9215 511.0856 540.5159 593.7165 657.5014 686.9301 688.1144 696.1843 719.6354 721.7698 727.6377 740.9881 763.7371 779.7703 789.3932 797.1892 838.7652 852.1900 879.3494 887.4326 888.5467 907.2047 935.0214 940.8591 973.7066 981.2433 989.6340 990.6762 1006.1244 1014.3302 1017.8177 1028.9587 1035.6057 1054.0587 1057.0594 1070.2914 1077.2010 1080.2097 1081.6872 1084.0033 1098.5172 1125.4290 1136.9067 1164.9160 1167.8341 1180.7472 1192.9487 1200.2821 1203.2890 1225.8338 1233.6691 1251.4657 1259.3822 1269.1511 1272.3589 1277.9844 1282.5649 1283.3941 1288.8587 1289.4892 1291.5037 1297.5652 1299.0026 1313.8109 1334.6571 1349.4380 1353.4839 1356.3260 1357.8939 1376.4189 1387.3119 1414.4210 1452.2122 1452.6776 1459.7224 1459.7848 1463.0853 1463.3462 1466.4529 1469.9790 1471.2692 1475.2208 1476.1152 1479.9116 1484.4492 1487.9874 1489.6015 1611.8396 1618.2346 1643.7184 1684.8013 2948.5528 2948.8634 2950.8340 2951.5131 2954.8745 2957.0081 2961.2555 2966.2220 2968.0028 2971.1663 2981.6857 2985.1195 2988.6141 2990.1469 2996.5966 2997.9782 3004.1235 3014.5049 3025.3403 3034.8796 3041.9467 3047.9889 3067.6922 3069.9617 3075.5332 3140.0923 3153.3610 3164.8579 3174.9239 2.9208 4.6913 4.1551 2.5945 3.8385 3.0507 2.0353 2.3098 3.8059 2.1466 1.9954 6.0839 2.2302 4.1284 1.9251 4.9800 2.0886 1.9927 6.9259 5.1327 3.8300 1.1327 6.5452 5.1220 10.8454 3.5271 9.1781 4.4049 3.4201 3.0898 3.6506 4.9032 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