Gaussian 09 GINC-KIMIK2024 CBGUSER 000270226 EM64L-G09RevD.01 17-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 344.2422999999997 0 1 AuxInfo=1/0/N:17,18,27,13,14,15,26,10,9,23,24,12,20,11,16,22,19,21,25,6,8,4,5,7,3,2,1/E:(1,2)(5,6)/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,26.1/rA:57OO1NNN2N2NN2CCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s3s10;s11;s3;s3;s4;s14;s15;s6s16;s16;s5s8s19;s5s7s20;s6;s8s23;s1s2s7;s1;s26;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32670.inp" -scrdir="/scratch/" chk=000270226.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 000270226 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R58 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 23 23 24 26 26 26 27 27 27 25 26 25 12 14 15 11 16 35 21 22 19 23 22 25 50 21 24 10 11 28 29 12 30 31 13 32 33 34 36 37 38 17 39 40 18 41 42 19 20 43 44 45 46 47 48 21 22 49 24 51 52 27 53 54 55 56 57 1.4027 1.4617 1.1991 1.5034 1.5037 1.505 1.4949 1.3737 1.0212 1.3759 1.3566 1.379 1.3277 1.4167 1.4086 1.0424 1.4028 1.325 1.5356 1.5468 1.1043 1.1125 1.5417 1.1101 1.1061 1.5297 1.1275 1.1122 1.1113 1.0978 1.0975 1.0969 1.528 1.1175 1.1112 1.5282 1.113 1.1122 1.46 1.3959 1.0961 1.0954 1.0997 1.0954 1.1015 1.098 1.4428 1.4197 1.094 1.4458 1.0935 1.0984 1.5141 1.1052 1.1055 1.1019 1.0968 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 25 12 12 14 11 11 16 21 19 22 22 25 21 10 10 10 11 11 28 9 9 9 12 12 30 4 4 4 9 9 13 3 3 3 10 10 33 11 11 11 36 36 37 3 3 3 17 17 39 3 3 3 18 18 41 4 4 19 14 14 14 43 43 44 15 15 15 46 46 47 6 6 16 16 16 22 5 5 8 5 5 7 6 6 24 8 8 23 1 1 2 1 1 1 27 27 53 26 26 26 55 55 56 1 3 3 3 4 4 4 5 6 7 7 7 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 17 17 17 17 17 17 18 18 18 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 26 26 26 27 27 27 27 27 27 26 14 15 15 16 35 35 22 23 25 50 50 24 11 28 29 28 29 29 12 30 31 30 31 31 9 13 32 13 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120.0635 123.3757 103.9852 132.6034 110.0752 100.5994 108.4893 113.4169 112.6174 110.8978 111.0532 111.7635 111.534 107.0656 107.254 107.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 25 25 25 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 16 16 16 35 35 35 11 11 35 35 22 22 21 21 23 23 19 19 25 25 50 50 22 22 50 50 24 24 21 21 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 4 4 4 9 9 9 32 32 32 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 4 4 20 20 4 4 19 19 6 6 16 16 16 16 49 49 6 6 51 51 1 1 1 53 53 53 54 54 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 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 19 19 19 19 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 25 25 26 26 26 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 21 21 22 22 19 19 23 23 22 22 22 22 25 25 25 25 21 21 24 24 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 27 27 27 27 27 27 27 27 27 2 7 27 53 54 10 33 34 10 33 34 17 39 40 17 39 40 18 41 42 18 41 42 9 13 32 9 13 32 19 20 19 20 8 19 7 20 16 21 24 51 5 20 5 20 1 2 1 2 5 19 23 52 12 30 31 12 30 31 12 30 31 4 13 32 4 13 32 4 13 32 3 33 34 3 33 34 3 33 34 36 37 38 36 37 38 36 37 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 6 21 6 21 22 49 22 49 5 8 5 8 5 7 5 7 8 52 8 52 55 56 57 55 56 57 55 56 57 -4.4519 173.6222 -75.9882 164.0871 47.6497 149.126 28.5657 -88.5147 -87.4671 151.9726 34.8922 -67.5619 173.1995 56.3371 169.186 49.9475 -66.915 159.8432 40.5039 -76.8585 -76.1099 164.5509 47.1884 68.5454 -168.1215 -50.4985 -111.0101 12.3231 129.946 177.2545 -3.2112 -3.1947 176.3397 -179.5075 1.3059 -178.4001 0.0514 -179.5581 0.3271 -0.0056 179.9725 -4.9488 176.4576 167.0538 -11.5397 167.1992 -14.986 -4.7113 173.1036 -179.0555 0.1658 0.1504 -179.8648 144.6837 22.551 -93.4195 -91.6181 146.2492 30.2786 23.0928 -99.0399 144.9895 -145.3621 93.2812 -27.4268 91.0762 -30.2805 -150.9885 -24.1078 -145.4644 93.8276 -86.9437 33.7687 149.024 35.7561 156.4685 -88.2763 150.8897 -88.3979 26.8574 179.5118 60.248 -61.1205 -57.6632 -176.927 61.7045 63.0553 -56.2084 -177.577 -164.3511 75.1717 -44.8613 -46.0204 -166.4975 73.4694 70.2509 -50.2263 -170.2594 179.0995 59.0695 -61.3292 -61.8031 178.1669 57.7682 54.3326 -65.6974 173.9039 -0.5192 179.5916 179.9203 0.0311 -178.3317 -0.0048 1.2136 179.5406 178.7541 -0.4195 -1.3587 179.4678 -1.3448 177.1684 -179.7085 -1.1953 -0.2465 179.7692 179.7759 -0.2084 68.705 -50.7848 -171.7199 -179.475 61.0353 -59.8998 -52.495 -171.9848 67.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 307 342 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 21118 LenP2D= 63699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.50D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00237 0.00279 0.00370 0.00386 0.00387 0.00540 0.00578 0.00659 0.00696 0.00765 0.00899 0.01068 0.01305 0.01501 0.01541 0.01594 0.01639 0.01659 0.01699 0.01804 0.01850 0.01891 0.01945 0.02010 0.02029 0.02094 0.02195 0.02333 0.02480 0.03547 0.03845 0.04008 0.04315 0.04428 0.04653 0.04754 0.04829 0.05072 0.05204 0.05350 0.05385 0.05414 0.05440 0.05493 0.05586 0.05603 0.05654 0.05660 0.05682 0.05840 0.05863 0.06407 0.07258 0.07748 0.08407 0.08505 0.09406 0.09597 0.09605 0.11652 0.12376 0.12944 0.13086 0.13121 0.13795 0.14740 0.15640 0.15851 0.15925 0.15994 0.15996 0.15999 0.16000 0.16002 0.16003 0.16009 0.16029 0.16043 0.16103 0.16115 0.16137 0.16242 0.16703 0.18234 0.18634 0.19057 0.21398 0.22025 0.22366 0.22420 0.22666 0.22943 0.23380 0.23742 0.24271 0.24519 0.24921 0.25001 0.25012 0.25063 0.25420 0.25590 0.25984 0.27463 0.27902 0.28773 0.29609 0.29633 0.29796 0.29942 0.30891 0.31112 0.31844 0.31963 0.32240 0.32340 0.32351 0.32502 0.32507 0.32653 0.32752 0.32764 0.33070 0.33113 0.33163 0.33211 0.33463 0.33539 0.33707 0.33822 0.33857 0.33957 0.33990 0.34007 0.34028 0.34047 0.34112 0.34120 0.34197 0.34294 0.34415 0.34591 0.35089 0.36410 0.36822 0.37146 0.38609 0.41082 0.41435 0.42956 0.43037 0.44090 0.44286 0.44899 0.45609 0.47848 0.48015 0.48915 0.52507 0.52804 0.58038 0.58680 0.99657 2.60746 RFO step: Lambda=-8.18564755D-08. 1 2 0.00081700 0.00000034 0.00000011 0.00000005 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 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 2.70048 2.81263 2.34967 2.82869 2.83216 2.82960 2.78560 2.59047 1.93844 2.60271 2.54990 2.59924 2.55513 2.66940 2.63494 1.93352 2.62681 2.55302 2.93895 2.94493 2.09271 2.08646 2.92492 2.09674 2.09286 2.91078 2.10264 2.08747 2.11417 2.08551 2.08786 2.09170 2.91017 2.08942 2.11579 2.91066 2.08916 2.11546 2.75170 2.65736 2.08881 2.08768 2.08615 2.08950 2.08931 2.08880 2.73845 2.71049 2.07092 2.70308 2.06834 2.07180 2.89466 2.08314 2.08712 2.08439 2.08639 2.09031 2.00664 1.94572 1.93088 1.93908 2.16035 2.10899 2.01141 2.02036 2.03513 2.27601 2.01918 1.98794 2.03850 1.97478 1.93669 1.89708 1.89669 1.89189 1.86291 1.97398 1.91780 1.93209 1.90555 1.88438 1.84526 1.95961 1.90685 1.87344 1.95567 1.86874 1.89640 1.98165 1.88697 1.92882 1.88850 1.91294 1.86038 1.92537 1.94525 1.93054 1.88764 1.87890 1.89426 1.98575 1.88249 1.92989 1.89091 1.91491 1.85454 1.98853 1.87858 1.92857 1.89162 1.91462 1.85653 2.06243 2.18025 2.04049 1.91688 1.96372 1.93565 1.87437 1.88643 1.88412 1.91941 1.96659 1.93250 1.86763 1.88097 1.89367 2.06446 2.14243 2.07629 2.07590 2.12468 2.08150 2.04890 2.15231 2.08197 2.08705 2.20102 1.99511 2.11500 2.05192 2.11626 2.15331 2.03169 2.09818 2.16925 1.83621 2.27770 1.93757 1.81235 1.89437 1.95636 1.93853 1.92001 1.93015 1.93698 1.91701 1.90180 1.88718 1.88954 -0.05995 3.08915 -1.48999 2.68773 0.64534 2.71079 0.61519 -1.41476 -1.40532 2.78227 0.75232 -1.26228 2.92281 0.90185 2.85846 0.76036 -1.26060 2.79356 0.69555 -1.32484 -1.31875 2.86642 0.84603 1.27315 -2.82926 -0.77592 -1.94700 0.23378 2.28712 3.06143 -0.07282 -0.00560 -3.13985 3.13930 -0.00334 -3.13295 0.00179 -3.14051 -0.00392 0.00038 3.14150 0.02237 -3.11315 -3.13161 0.01605 3.11116 -0.02227 -0.01822 3.13153 3.13800 -0.00260 -0.00082 3.14098 2.24501 0.11080 -1.92090 -1.90090 2.24807 0.21638 0.14251 -1.99170 2.25979 -2.79089 1.33862 -0.73902 1.33291 -0.82077 -2.89841 -0.68543 -2.83911 1.36643 -1.17184 0.92289 2.94507 0.96920 3.06393 -1.19707 2.96735 -1.22110 0.80108 3.14062 1.04338 -1.06572 -0.95949 -3.05672 1.11736 1.10178 -0.99545 -3.10456 -3.06370 1.13264 -0.97971 -0.97035 -3.05720 1.11364 1.04728 -1.03957 3.13127 -3.13687 1.06440 -1.06001 -1.04620 -3.12812 1.03066 0.97403 -1.10789 3.05089 0.00448 -3.13230 3.13933 0.00254 3.13035 -0.06217 -0.00398 3.08668 -3.13532 0.00521 0.00123 -3.14142 0.00195 3.13701 -3.08999 0.04507 0.00208 -3.13973 -3.13902 0.00235 1.13213 -0.98070 -3.06949 -3.13303 1.03733 -1.05146 -0.97736 -3.09019 1.10421 -0.00004 -0.00003 -0.00006 -0.00007 -0.00009 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00001 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00003 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-0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00009 -0.00001 0.00001 0.00004 0.00001 0.00005 0.00004 -0.00001 -0.00004 -0.00003 -0.00001 0.00041 0.00020 -0.00013 -0.00010 -0.00007 -0.00042 -0.00037 -0.00041 -0.00018 -0.00013 -0.00017 0.00000 -0.00007 -0.00004 -0.00033 -0.00040 -0.00037 -0.00045 -0.00047 -0.00051 -0.00020 -0.00022 -0.00026 0.00030 0.00032 0.00038 0.00078 0.00080 0.00087 -0.00004 0.00012 -0.00050 -0.00034 -0.00010 0.00011 0.00048 -0.00012 -0.00012 0.00007 -0.00010 -0.00005 -0.00112 -0.00059 -0.00026 0.00027 0.00098 0.00074 0.00013 -0.00011 0.00022 0.00002 -0.00005 -0.00003 0.00003 0.00019 0.00009 0.00011 0.00027 0.00017 0.00009 0.00025 0.00015 -0.00066 -0.00071 -0.00073 -0.00074 -0.00079 -0.00081 -0.00070 -0.00074 -0.00077 0.00053 0.00052 0.00043 0.00038 0.00037 0.00028 0.00043 0.00043 0.00033 0.00004 0.00004 0.00004 0.00011 0.00011 0.00010 0.00005 0.00005 0.00004 -0.00022 -0.00020 -0.00022 -0.00020 -0.00018 -0.00019 -0.00023 -0.00021 -0.00022 -0.00054 -0.00051 -0.00049 -0.00043 -0.00040 -0.00038 -0.00060 -0.00057 -0.00055 0.00032 0.00013 0.00017 -0.00002 -0.00015 -0.00032 0.00001 -0.00016 -0.00025 -0.00003 -0.00005 0.00017 0.00006 -0.00051 0.00023 -0.00034 0.00010 0.00008 0.00004 0.00002 -0.00008 -0.00009 -0.00009 -0.00017 -0.00018 -0.00018 -0.00011 -0.00013 -0.00013 2.70036 2.81254 2.34958 2.82846 2.83192 2.82947 2.78555 2.59050 1.93841 2.60269 2.54995 2.59922 2.55511 2.66938 2.63502 1.93353 2.62684 2.55299 2.93888 2.94488 2.09271 2.08651 2.92490 2.09677 2.09284 2.91076 2.10264 2.08752 2.11419 2.08550 2.08786 2.09169 2.91012 2.08944 2.11580 2.91065 2.08916 2.11546 2.75167 2.65735 2.08880 2.08770 2.08614 2.08951 2.08932 2.08881 2.73847 2.71049 2.07090 2.70310 2.06834 2.07180 2.89463 2.08314 2.08714 2.08439 2.08639 2.09031 2.00661 1.94578 1.93107 1.93912 2.16029 2.10897 2.01152 2.02037 2.03514 2.27599 2.01918 1.98797 2.03851 1.97479 1.93672 1.89708 1.89673 1.89184 1.86288 1.97387 1.91777 1.93220 1.90551 1.88442 1.84530 1.95967 1.90686 1.87339 1.95564 1.86867 1.89647 1.98157 1.88702 1.92895 1.88848 1.91292 1.86033 1.92533 1.94526 1.93058 1.88765 1.87889 1.89424 1.98577 1.88247 1.92992 1.89097 1.91485 1.85452 1.98852 1.87870 1.92868 1.89158 1.91451 1.85646 2.06246 2.18022 2.04049 1.91685 1.96371 1.93563 1.87437 1.88646 1.88414 1.91945 1.96656 1.93250 1.86759 1.88099 1.89367 2.06447 2.14243 2.07627 2.07594 2.12468 2.08146 2.04889 2.15233 2.08196 2.08709 2.20097 1.99510 2.11500 2.05192 2.11626 2.15331 2.03170 2.09817 2.16926 1.83617 2.27773 1.93759 1.81226 1.89437 1.95637 1.93857 1.92002 1.93020 1.93702 1.91700 1.90176 1.88715 1.88953 -0.05953 3.08935 -1.49011 2.68763 0.64528 2.71036 0.61481 -1.41517 -1.40550 2.78213 0.75215 -1.26228 2.92273 0.90181 2.85813 0.75996 -1.26097 2.79311 0.69508 -1.32535 -1.31895 2.86620 0.84578 1.27344 -2.82894 -0.77554 -1.94622 0.23458 2.28798 3.06138 -0.07270 -0.00610 -3.14019 3.13920 -0.00322 -3.13248 0.00167 -3.14063 -0.00385 0.00028 3.14145 0.02125 -3.11374 -3.13187 0.01632 3.11214 -0.02153 -0.01810 3.13142 3.13822 -0.00258 -0.00088 3.14095 2.24504 0.11099 -1.92081 -1.90079 2.24834 0.21654 0.14260 -1.99146 2.25993 -2.79155 1.33791 -0.73975 1.33217 -0.82155 -2.89922 -0.68613 -2.83985 1.36567 -1.17131 0.92341 2.94550 0.96958 3.06430 -1.19679 2.96778 -1.22068 0.80141 3.14066 1.04342 -1.06568 -0.95938 -3.05662 1.11746 1.10183 -0.99540 -3.10451 -3.06392 1.13244 -0.97992 -0.97055 -3.05738 1.11345 1.04705 -1.03978 3.13105 -3.13741 1.06388 -1.06050 -1.04663 -3.12852 1.03028 0.97343 -1.10846 3.05034 0.00481 -3.13216 3.13950 0.00253 3.13020 -0.06249 -0.00397 3.08652 -3.13557 0.00518 0.00118 -3.14126 0.00201 3.13650 -3.08977 0.04472 0.00218 -3.13965 -3.13898 0.00238 1.13205 -0.98079 -3.06958 -3.13320 1.03715 -1.05164 -0.97747 -3.09031 1.10408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.002678 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.164063e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 23 23 24 26 26 26 27 27 27 25 26 25 12 14 15 11 16 35 21 22 19 23 22 25 50 21 24 10 11 28 29 12 30 31 13 32 33 34 36 37 38 17 39 40 18 41 42 19 20 43 44 45 46 47 48 21 22 49 24 51 52 27 53 54 55 56 57 1.429 1.4884 1.2434 1.4969 1.4987 1.4974 1.4741 1.3708 1.0258 1.3773 1.3494 1.3755 1.3521 1.4126 1.3943 1.0232 1.39 1.351 1.5552 1.5584 1.1074 1.1041 1.5478 1.1095 1.1075 1.5403 1.1127 1.1046 1.1188 1.1036 1.1048 1.1069 1.54 1.1057 1.1196 1.5403 1.1055 1.1195 1.4561 1.4062 1.1053 1.1048 1.1039 1.1057 1.1056 1.1053 1.4491 1.4343 1.0959 1.4304 1.0945 1.0964 1.5318 1.1024 1.1045 1.103 1.1041 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 25 12 12 14 11 11 16 21 19 22 22 25 21 10 10 10 11 11 28 9 9 9 12 12 30 4 4 4 9 9 13 3 3 3 10 10 33 11 11 11 36 36 37 3 3 3 17 17 39 3 3 3 18 18 41 4 4 19 14 14 14 43 43 44 15 15 15 46 46 47 6 6 16 16 16 22 5 5 8 5 5 7 6 6 24 8 8 23 1 1 2 1 1 1 27 27 53 26 26 26 55 55 56 1 3 3 3 4 4 4 5 6 7 7 7 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 17 17 17 17 17 17 18 18 18 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 26 26 26 27 27 27 27 27 27 26 14 15 15 16 35 35 22 23 25 50 50 24 11 28 29 28 29 29 12 30 31 30 31 31 9 13 32 13 32 32 10 33 34 33 34 34 36 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 20 20 43 44 45 44 45 45 46 47 48 47 48 48 16 21 21 22 49 49 8 19 19 7 20 20 24 51 51 23 52 52 2 7 7 27 53 54 53 54 54 55 56 57 56 57 57 114.9721 111.4813 110.6313 111.1012 123.779 120.8361 115.2455 115.7581 116.6046 130.4057 115.6905 113.9005 116.7977 113.1465 110.964 108.6947 108.6726 108.3971 106.737 113.1009 109.8821 110.7004 109.1801 107.9669 105.7254 112.2774 109.2542 107.34 112.0514 107.0707 108.6558 113.5404 108.1153 110.5131 108.2034 109.6032 106.592 110.3156 111.4544 110.6117 108.1536 107.6529 108.5333 113.7749 107.859 110.5746 108.3414 109.7165 106.2573 113.9342 107.635 110.4991 108.382 109.6994 106.3711 118.1686 124.9189 116.9112 109.8289 112.5127 110.9043 107.3936 108.0847 107.9522 109.9739 112.6772 110.7243 107.0073 107.7714 108.4995 118.2847 122.7521 118.9626 118.9402 121.7354 119.2611 117.3932 123.3185 119.2883 119.579 126.1089 114.3111 121.1808 117.5662 121.253 123.3758 116.4075 120.2167 124.2889 105.2069 130.5026 111.0145 103.8399 108.5395 112.0909 111.0693 110.0087 110.5896 110.9809 109.8368 108.9649 108.1274 108.2627 -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 = -0.0001|-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 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 26 26 25 25 25 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 16 16 16 35 35 35 11 11 35 35 22 22 21 21 23 23 19 19 25 25 50 50 22 22 50 50 24 24 21 21 11 11 11 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 4 4 4 9 9 9 32 32 32 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 4 4 20 20 4 4 19 19 6 6 16 16 16 16 49 49 6 6 51 51 1 1 1 53 53 53 54 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 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 19 19 19 19 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 25 25 26 26 26 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 21 21 22 22 19 19 23 23 22 22 22 22 25 25 25 25 21 21 24 24 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 27 27 27 27 27 27 27 27 2 7 27 53 54 10 33 34 10 33 34 17 39 40 17 39 40 18 41 42 18 41 42 9 13 32 9 13 32 19 20 19 20 8 19 7 20 16 21 24 51 5 20 5 20 1 2 1 2 5 19 23 52 12 30 31 12 30 31 12 30 31 4 13 32 4 13 32 4 13 32 3 33 34 3 33 34 3 33 34 36 37 38 36 37 38 36 37 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 6 21 6 21 22 49 22 49 5 8 5 8 5 7 5 7 8 52 8 52 55 56 57 55 56 57 55 56 -3.4348 176.9955 -85.3699 153.9956 36.9755 155.3166 35.2477 -81.0599 -80.519 159.4121 43.1046 -72.3232 167.4644 51.6723 163.7777 43.5653 -72.2268 160.0594 39.8522 -75.9076 -75.5588 164.2339 48.4742 72.9459 -162.1044 -44.4571 -111.555 13.3947 131.042 175.4069 -4.1725 -0.3208 -179.9002 179.8686 -0.1911 -179.5049 0.1028 -179.9379 -0.2247 0.022 179.9947 1.2819 -178.3703 -179.428 0.9197 178.2563 -1.2761 -1.0439 179.4237 179.7939 -0.1489 -0.0472 179.9649 128.6295 6.3482 -110.0593 -108.9137 128.8049 12.3975 8.1651 -114.1162 129.4763 -159.906 76.6975 -42.3427 76.37 -47.0265 -166.0668 -39.2724 -162.6689 78.2908 -67.1414 52.8775 168.7401 55.5312 175.5502 -68.5873 170.0169 -69.9641 45.8984 179.9443 59.7815 -61.0613 -54.9745 -175.1374 64.0198 63.1276 -57.0352 -177.8781 -175.5372 64.8955 -56.1331 -55.5971 -175.1644 63.807 60.0045 -59.5628 179.4086 -179.7294 60.9855 -60.7342 -59.9429 -179.228 59.0523 55.8077 -63.4774 174.8029 0.2569 -179.4674 179.8701 0.1458 179.3559 -3.562 -0.2283 176.8538 -179.6408 0.2984 0.0706 -179.9903 0.1119 179.7375 -177.0435 2.5821 0.1191 -179.8934 -179.8526 0.1349 64.8661 -56.19 -175.8689 -179.5093 59.4346 -60.2443 -55.9986 -177.0547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 344.2422999999997 AuxInfo=1/0/N:17,18,27,13,14,15,26,10,9,23,24,12,20,11,16,22,19,21,25,6,8,4,5,7,3,2,1/E:(1,2)(5,6)/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,26.1/rA:57OO1NNN2N2NN2CCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s3s10;s11;s3;s3;s4;s14;s15;s6s16;s16;s5s8s19;s5s7s20;s6;s8s23;s1s2s7;s1;s26;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2009901 0.1539811 0.0963393 -14.00175 -14.00079 -13.97702 -10.04101 -9.98107 -9.96673 -9.96271 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 7.8575 0.6603 2.2273 8.1937 -163.7540 -135.5790 -161.7263 -7.0491 -1.7417 1.4506 -10.0676 18.1074 -8.0398 -7.0491 -1.7417 1.4506 -92.7245 -15.1410 38.9183 -77.7995 68.2317 33.5960 -39.9397 7.9412 -1.0095 22.2368 -5997.0743 -7081.8145 -1349.0540 130.4094 -578.7998 303.8645 -252.9283 -568.4656 -299.7164 -2098.5662 -1238.7261 -1494.5052 -169.5551 -92.2006 115.6931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2422999999997 AuxInfo=1/0/N:17,18,27,13,14,15,26,10,9,23,24,12,20,11,16,22,19,21,25,6,8,4,5,7,3,2,1/E:(1,2)(5,6)/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,26.1/rA:57OO1NNN2N2NN2CCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s3s10;s11;s3;s3;s4;s14;s15;s6s16;s16;s5s8s19;s5s7s20;s6;s8s23;s1s2s7;s1;s26;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1800946 0.1552118 0.0919987 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= 321 321 321 321 321 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 20924 LenP2D= 62669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.50D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 321 321 321 321 321 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1218.83695257557 -1219.01806401641 -0.181111440846 -1219.16468542727 -0.146621410850 -1218.09473829935 1.069947127916 -1219.26879518841 -1.174056889062 -1219.36310596217 -0.094310773757 -1219.37015133554 -0.007045373371 -1219.37085999359 -0.000708658052 -1219.37090828483 -0.000048291236 -1219.37094351857 -0.000035233746 -1219.37128604141 -0.000342522836 -1219.37129394670 -0.000007905290 -1219.37128933895 0.000004607748 -1219.37129525556 -0.000005916609 -1219.37129545949 -0.000000203929 -1219.37129546355 -0.000000004058 -1219.37129546416 -0.000000000617 -1219.37129546427 -0.000000000109 -1219.37129546427 -0.000000000003 -1219.37129546 19 1.213994668681e+03 -8.096294725746e+03 3.035053134509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. 3.09137140e+00 2.59783976e-01 8.76303113e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 0.016829168 0.001481560 -0.000310461 -0.067833710 0.000048883 -0.012183800 0.012141453 -0.008093543 -0.005162178 0.007976736 -0.001660963 0.005908301 -0.000058019 -0.003062729 -0.000309091 0.020218260 -0.003234683 0.008632351 -0.001210102 0.007975460 -0.002430921 0.007049252 -0.022680561 0.000658471 -0.004844169 -0.005184707 -0.005723670 0.010556977 0.000402636 0.000895326 -0.015307843 0.003955220 -0.004293020 -0.000829315 0.001811444 0.000062650 0.001282317 0.000040485 0.007089971 -0.009728399 -0.003215078 0.005321122 -0.003531443 0.007860305 0.004708474 -0.002855346 0.015027564 -0.000981782 -0.003108054 0.001793169 -0.003944108 -0.001899181 -0.004125398 0.000145871 0.001810597 -0.000735214 0.000500668 0.006658199 -0.005781243 0.005449741 -0.002678995 -0.002928472 -0.001848569 -0.008329393 -0.002569144 -0.002175568 -0.019526035 0.002009450 -0.008564040 0.001285951 0.020787656 0.002947433 0.064767080 0.014182457 0.016707909 0.006581259 -0.003237566 -0.006766858 -0.009221263 -0.002724354 0.006791690 0.000671428 0.002867187 0.001461866 0.000517524 0.000278666 0.005978500 0.000603242 -0.001285995 -0.002285732 0.001836950 0.000659388 0.001091511 0.001990730 0.006645438 -0.007183302 -0.001822609 -0.001833202 0.005189943 0.000516789 -0.005420643 0.000506458 -0.006242874 0.000015993 -0.001065082 0.003925442 -0.001965724 0.001465585 -0.004002559 0.000814365 0.003778795 0.000023760 0.002775272 -0.006433636 0.005260547 0.005512069 -0.001942854 0.004270320 -0.000902469 0.000640414 -0.001294469 -0.000453453 -0.004046585 0.002645050 -0.000019706 -0.003409120 -0.000872940 -0.003034444 -0.004982732 0.004404738 0.003132527 -0.003248480 -0.002000132 -0.000467796 0.002100687 0.001912552 -0.004922315 0.004658902 0.000314369 -0.002123470 -0.000232491 -0.001583234 0.003837323 0.002937178 -0.001109712 -0.001192746 -0.001292839 -0.015105326 0.001771161 -0.002850934 0.000046896 0.001492316 0.000161184 0.000756859 -0.000165734 0.000296247 -0.005508241 -0.005639159 -0.001300520 -0.000244783 -0.003062612 0.000496681 -0.001053199 0.000992279 -0.001613767 0.005723025 -0.000437813 0.002161475 -0.000776126 -0.006009337 -0.002163266 0.067833710 0.009247627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.38792313150 -1219.38796752059 -0.000044389089 -1219.38796736743 0.000000153160 -1219.38796778716 -0.000000419734 -1219.38796787323 -0.000000086070 -1219.38796789435 -0.000000021116 -1219.38796789499 -0.000000000638 -1219.38796789514 -0.000000000154 -1219.38796789515 -0.000000000010 -1219.38796790 9 1.213466395178e+03 -8.004894193432e+03 2.989585388187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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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80.069996 80.070683 80.071406 80.069464 80.068181 80.070036 105.848110 105.842633 1.213466395178D+03 PT24040.100S 2018-03-17T09:18:38.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13232 0.85937 0.94132 0.89680 1.17604 0.99164 1.27611 0.39085 0.18604 0.48311 1.13246 0.85919 0.97772 0.82324 1.07577 1.27555 1.06267 0.20426 0.38951 0.36145 1.15956 0.83073 0.83779 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13239 0.85933 0.94612 0.90276 1.16900 0.97448 1.26982 0.40650 0.19507 0.48305 1.13255 0.85912 0.98096 0.84504 1.03885 1.28550 1.05186 0.23214 0.41229 0.35980 1.15948 0.83082 0.83202 0.78736 1.11544 0.97123 0.89486 0.32682 0.15823 0.05234 1.15908 0.83116 0.81551 0.74647 0.98638 0.99559 1.14376 0.14979 0.16496 0.39822 1.15970 0.83030 0.88446 0.75900 1.01823 0.99423 0.93115 0.04839 0.03699 0.26984 1.15975 0.83031 0.88530 0.75861 1.04288 1.01211 0.86865 0.12800 0.07813 0.28670 1.15909 0.83109 0.81999 0.76434 1.01990 0.97212 1.14370 0.19751 0.13646 0.42157 1.15985 0.83015 0.89834 0.77378 1.02324 1.02168 0.84832 0.13057 -0.00234 0.26563 1.17429 0.81417 0.72437 0.63539 0.86791 0.91316 0.87880 0.10009 0.12619 0.14169 1.17430 0.81419 0.72391 0.63576 0.89355 0.86562 0.89469 0.14387 0.10974 0.15366 1.17439 0.81413 0.73404 0.56133 0.78395 0.91626 0.87871 0.02238 0.10650 0.06768 1.17436 0.81416 0.73168 0.64432 0.84055 0.84958 0.92898 0.13990 0.07759 0.17723 1.17423 0.81428 0.72238 0.71284 0.92299 0.88405 0.90861 0.24163 0.17214 0.20063 1.17436 0.81423 0.73290 0.61852 0.93169 0.86408 0.82440 0.19198 0.13588 0.04322 1.17436 0.81423 0.73311 0.61537 0.89564 0.89659 0.82770 0.13257 0.13479 0.08938 1.17438 0.81389 0.76849 0.30206 0.87796 0.91929 0.78402 -0.06756 -0.09441 0.14285 1.17424 0.81432 0.72479 0.69299 0.91773 0.91036 0.88136 0.21346 0.19991 0.15489 1.17424 0.81432 0.72380 0.70013 0.88016 0.91544 0.91470 0.14880 0.20707 0.22311 1.17427 0.81387 0.75552 0.42831 0.91053 0.86356 0.83605 0.02144 0.05269 0.21795 1.17420 0.81394 0.73720 0.58233 0.92724 0.89835 0.84675 0.16527 0.09726 0.27613 1.17436 0.81400 0.77368 0.33619 0.87432 0.88882 0.80480 0.11427 0.16032 0.22705 1.17440 0.81403 0.77337 0.28619 0.90428 0.83638 0.80717 0.06810 -0.02293 0.19758 1.17440 0.81422 0.77085 0.47551 0.85366 0.95386 0.78404 0.10278 0.17338 0.21230 1.17444 0.81419 0.77542 0.47014 0.93928 0.86999 0.77281 0.17010 0.07607 0.21379 1.17452 0.81431 0.80020 0.15045 0.84632 0.82249 0.79634 0.08108 0.10481 0.15074 1.17444 0.81421 0.75046 0.59947 0.92900 0.72390 0.92012 0.15543 0.06068 0.12736 1.17424 0.81440 0.72823 0.67151 0.91802 0.91333 0.88522 0.20259 0.20103 0.15274 0.51418 0.27956 0.51467 0.23592 0.51500 0.29382 0.51384 0.27503 0.51587 0.26874 0.51749 0.26711 0.51315 0.29241 0.48322 0.18460 0.51076 0.25114 0.50949 0.25801 0.50910 0.27651 0.51717 0.27050 0.51247 0.29474 0.51834 0.27413 0.51206 0.29756 0.50862 0.27184 0.51272 0.27955 0.50992 0.25212 0.50866 0.27254 0.51113 0.26553 0.51040 0.26696 0.50627 0.19734 0.48938 0.13859 0.51498 0.24218 0.51420 0.24417 0.51669 0.26655 0.50990 0.25097 0.50776 0.23741 0.50909 0.27141 0.50723 0.27861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O N N N N N N C C C C C C C C C C C C C C C C C C C 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 H -0.338527 -0.198090 -0.128608 -0.390916 0.067709 -0.050446 -0.465781 0.050763 -0.376076 -0.409302 -0.059361 -0.378357 -0.753792 -0.331245 -0.313753 0.379015 -0.684045 -0.701769 -0.074177 -0.518667 -0.167818 0.161445 -0.315010 -0.276230 0.258742 -0.255092 -0.661305 0.206268 0.249409 0.191172 0.211133 0.215392 0.215400 0.194442 0.332177 0.238098 0.232501 0.214391 0.212327 0.192786 0.207527 0.190377 0.219532 0.207736 0.237958 0.218802 0.223343 0.222646 0.296393 0.372030 0.242841 0.241621 0.216760 0.239135 0.254830 0.219501 0.214163 0.00000 3.10433423e+00 2.24487735e-01 1.08412940e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8904 0.5706 2.7556 8.3772 -165.2747 -135.0822 -163.0335 -7.8465 -4.3034 2.0035 -10.8112 19.3812 -8.5700 -7.8465 -4.3034 2.0035 -65.9962 -17.3572 43.9971 -90.7828 67.1498 43.6772 -27.9248 4.7191 -2.9954 16.7844 -6739.5077 -6906.7092 -1406.5242 16.5316 -613.4692 200.1253 -362.6296 -557.0619 -482.5546 -2171.6692 -1388.7026 -1497.6286 -218.7460 -114.6266 74.2753 0 -1219.3879679 8.312E-9 1.904E-5 -8.0378945,14.4094778,-6.3715833,-5.8337094,-3.1995084,1.4895866 C01 [X(C19H30N6O2)] 3.1043342 0.2244877 1.0841294 @ -0.000032398 0.000005161 0.000024250 0.000047932 -0.000000857 0.000042526 0.000048402 -0.000009014 -0.000023184 0.000016423 0.000022601 0.000032739 -0.000023554 0.000036279 -0.000014379 -0.000001143 -0.000001685 -0.000012166 0.000035659 0.000023188 -0.000013369 -0.000011317 0.000015890 0.000002845 0.000012525 -0.000020686 0.000049373 0.000028967 0.000035395 -0.000019104 -0.000011518 0.000005946 -0.000016454 -0.000063733 -0.000053792 0.000001752 -0.000000350 -0.000002992 -0.000009879 -0.000020258 0.000056079 0.000049722 -0.000017187 0.000030386 -0.000050995 -0.000009425 -0.000008641 -0.000030918 0.000009227 0.000008738 0.000005329 0.000011156 0.000000664 0.000007399 0.000012736 0.000009938 0.000019091 0.000007444 0.000018289 0.000010619 0.000008405 -0.000030737 0.000003640 -0.000000350 -0.000047620 0.000049409 0.000009098 0.000002112 0.000008794 0.000002609 -0.000011099 -0.000007648 -0.000040816 -0.000049484 -0.000079696 -0.000004043 0.000015875 0.000017668 0.000009186 0.000011097 -0.000009110 0.000000164 -0.000000250 -0.000011652 -0.000011176 -0.000007664 -0.000014193 -0.000010964 -0.000011786 0.000004339 -0.000010856 -0.000010676 -0.000003945 0.000000848 -0.000006178 -0.000009822 0.000003471 0.000002059 -0.000023206 0.000006314 0.000003354 -0.000001412 0.000016878 -0.000007632 -0.000010744 0.000002213 -0.000004273 -0.000005255 0.000003258 0.000004428 -0.000000430 0.000000946 0.000000643 0.000000634 -0.000001082 -0.000002254 0.000008035 0.000003890 0.000001310 -0.000005048 0.000001318 -0.000011683 0.000005484 -0.000004997 -0.000006772 0.000012226 -0.000000302 -0.000007510 0.000001619 0.000006215 0.000001655 -0.000004238 0.000000565 -0.000009028 0.000006635 0.000001002 -0.000009209 0.000003430 -0.000004127 -0.000001940 -0.000006025 -0.000004302 0.000009012 0.000000164 -0.000011054 -0.000005254 -0.000007710 0.000003386 0.000003745 0.000002276 0.000001554 0.000000980 0.000000133 0.000000977 0.000003221 0.000001246 -0.000000017 0.000005963 0.000002258 -0.000004903 0.000004769 -0.000004109 -0.000004807 -0.000000085 0.000010251 -0.000003350 -0.000000153 0.000008148 -0.000004739 0.000000178 0.000002657 344.2422999999997 AuxInfo=1/0/N:17,18,27,13,14,15,26,10,9,23,24,12,20,11,16,22,19,21,25,6,8,4,5,7,3,2,1/E:(1,2)(5,6)/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,26.1/rA:57OO1NNN2N2NN2CCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s3s10;s11;s3;s3;s4;s14;s15;s6s16;s16;s5s8s19;s5s7s20;s6;s8s23;s1s2s7;s1;s26;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000270226 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H30N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2422999999997 0 1 AuxInfo=1/0/N:17,18,27,13,14,15,26,10,9,23,24,12,20,11,16,22,19,21,25,6,8,4,5,7,3,2,1/E:(1,2)(5,6)/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,26.1/rA:57OO1NNN2N2NN2CCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s3s10;s11;s3;s3;s4;s14;s15;s6s16;s16;s5s8s19;s5s7s20;s6;s8s23;s1s2s7;s1;s26;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1622.inp" -scrdir="/scratch/" chk=000270226-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 000270226 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000066 0.088526 0.022905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.352880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2582.4544689931 330 768 330 101 101 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 57 57 57 1.00e+00 60 F C19H30N6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2422999999997 AuxInfo=1/0/N:17,18,27,13,14,15,26,10,9,23,24,12,20,11,16,22,19,21,25,6,8,4,5,7,3,2,1/E:(1,2)(5,6)/CRV:10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,26.1/rA:57OO1NNN2N2NN2CCCCCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s3s10;s11;s3;s3;s4;s14;s15;s6s16;s16;s5s8s19;s5s7s20;s6;s8s23;s1s2s7;s1;s26;s9;s9;s10;s10;s11;s12;s12;s4;s13;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s20;s7;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1800946 0.1552118 0.0919987 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= 24753 NPrTT= 124908 LenC2= 20924 LenP2D= 62669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.50D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 321 321 321 321 321 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1218.85548382973 -1219.02613040023 -0.170646570494 -1219.11886275610 -0.092732355867 -1218.27347779877 0.845384957322 -1219.32013734895 -1.046659550174 -1219.38383373801 -0.063696389065 -1219.38780089804 -0.003967160029 -1219.38795495218 -0.000154054142 -1219.38807338419 -0.000118432009 -1219.38808672614 -0.000013341943 -1219.38799317479 0.000093551349 -1219.38799980758 -0.000006632798 -1219.38799445451 0.000005353073 -1219.38800105150 -0.000006596990 -1219.38800128780 -0.000000236300 -1219.38800129005 -0.000000002249 -1219.38800129029 -0.000000000244 -1219.38800129049 -0.000000000197 -1219.38800129049 -0.000000000004 -1219.38800129 19 1.213466304291e+03 -8.004894720662e+03 2.989585946087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 720000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 7.57D+02 1.31D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.89D+02 3.34D+00. 171 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.04D+00 7.35D-02. 171 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.52D-04 1.32D-03. 90 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 7.77D-08 2.63D-05. 13 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 8.02D-12 4.10D-07. 2 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 3.15D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-14 Solved reduced A of dimension 789 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.372 -15.254 308.555 1.427 -13.262 170.571 641.715 -19.947 570.457 2.741 -40.927 275.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12608.800S 2018-03-17T10:11:26.000+01:00 -18.79276 -18.74465 -14.04125 -14.02245 -14.02022 -14.00444 -14.00110 -13.97998 -10.04281 -9.98612 -9.96939 -9.96443 -9.95089 -9.95012 -9.94972 -9.94376 -9.94294 -9.92878 -9.92679 -9.92543 -9.90469 -9.90422 -9.90172 -9.89725 -9.89412 -9.88759 -9.88721 -0.99975 -0.92144 -0.91230 -0.88475 -0.87156 -0.84313 -0.84228 -0.81829 -0.74313 -0.71310 -0.70777 -0.69480 -0.68582 -0.68369 -0.65567 -0.62952 -0.61888 -0.60612 -0.58215 -0.57125 -0.56771 -0.55931 -0.54047 -0.52414 -0.52061 -0.50741 -0.48760 -0.47668 -0.47341 -0.44513 -0.44314 -0.43404 -0.42939 -0.42712 -0.41875 -0.41373 -0.41024 -0.40511 -0.40281 -0.39680 -0.39319 -0.38717 -0.38210 -0.37758 -0.37541 -0.36351 -0.35558 -0.34914 -0.34540 -0.34421 -0.34096 -0.33959 -0.33535 -0.32952 -0.32710 -0.32325 -0.32069 -0.31531 -0.31041 -0.30326 -0.29978 -0.29318 -0.29039 -0.28672 -0.27926 -0.25588 -0.25233 -0.24318 -0.22923 -0.20892 -0.20805 -0.18818 -0.18303 -0.17758 -0.09585 -0.05787 -0.02754 0.00587 0.03732 0.03927 0.05799 0.06292 0.06875 0.07652 0.07948 0.08710 0.09401 0.09861 0.10078 0.10569 0.10800 0.11184 0.11443 0.11631 0.12224 0.12672 0.12835 0.13163 0.13501 0.13630 0.13916 0.14130 0.14553 0.14909 0.15250 0.16118 0.16288 0.16399 0.17002 0.17216 0.17488 0.17538 0.17932 0.18402 0.18600 0.18810 0.19022 0.19640 0.20041 0.20210 0.20447 0.20547 0.21391 0.22017 0.23111 0.23224 0.23956 0.24443 0.24706 0.25150 0.25653 0.25985 0.26288 0.26354 0.26537 0.26916 0.27719 0.28059 0.28321 0.28936 0.29036 0.29628 0.29934 0.30919 0.31162 0.31878 0.32182 0.33072 0.33358 0.33515 0.33833 0.34456 0.34791 0.35197 0.35610 0.35671 0.36537 0.36741 0.37427 0.37618 0.38514 0.38764 0.38942 0.39566 0.40566 0.40851 0.41151 0.42008 0.42691 0.42849 0.43460 0.43869 0.44491 0.45578 0.46002 0.46618 0.47063 0.47959 0.48111 0.48669 0.49390 0.49633 0.50442 0.50699 0.51649 0.53456 0.54351 0.55415 0.55758 0.56349 0.57051 0.59183 0.59854 0.60682 0.62301 0.63492 0.64113 0.65497 0.66453 0.67639 0.69769 0.70264 0.71681 0.72292 0.72944 0.74345 0.75834 0.78198 0.78532 0.79400 0.79667 0.81065 0.82835 0.83146 0.84450 0.85226 0.85643 0.86573 0.89295 0.89982 0.90334 0.91715 0.92363 0.93435 0.93679 0.94629 0.95509 0.96872 0.98338 0.99594 0.99624 1.01214 1.02113 1.03133 1.05250 1.05661 1.06384 1.07851 1.08501 1.08841 1.09334 1.09484 1.10121 1.10627 1.11910 1.11965 1.12750 1.13670 1.14069 1.15407 1.16330 1.16954 1.18683 1.20170 1.20977 1.21241 1.24723 1.25324 1.27896 1.28582 1.29338 1.32546 1.33756 1.36614 1.38018 1.40183 1.41443 1.46890 1.49138 1.52300 1.55694 1.56850 1.57643 1.61651 1.68884 1.75124 22.31468 22.39247 22.40861 22.48766 22.49443 22.50964 22.55124 22.56047 22.56704 22.60233 22.61207 22.61937 22.62842 22.63912 22.64588 22.66253 22.68203 22.69623 22.78078 31.49009 31.52887 31.53435 31.55405 31.56362 31.59564 41.52255 41.54973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O N N N N N N C C C C C C C C C C C C C C C C C C C 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 H -0.338569 -0.198046 -0.128725 -0.391049 0.067717 -0.050513 -0.465779 0.050766 -0.375991 -0.409676 -0.059600 -0.378145 -0.753860 -0.330992 -0.313654 0.379276 -0.683989 -0.701916 -0.074071 -0.518908 -0.167700 0.161474 -0.315082 -0.276258 0.258554 -0.254810 -0.661302 0.206290 0.249471 0.191266 0.211178 0.215480 0.215373 0.194479 0.332200 0.238110 0.232544 0.214422 0.212258 0.192730 0.207533 0.190344 0.219485 0.207692 0.237926 0.218840 0.223388 0.222678 0.296488 0.372012 0.242851 0.241620 0.216670 0.239071 0.254814 0.219479 0.214155 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 O O N N N N N N C C C C C C C C C C C C C C C C C C C -0.338569 -0.198046 -0.128725 -0.058849 0.067717 -0.050513 -0.093767 0.050766 0.079770 -0.007232 0.155880 0.031706 -0.068785 0.073996 0.084223 0.379276 -0.018886 -0.037009 -0.074071 -0.222420 -0.167700 0.161474 -0.072230 -0.034638 0.258554 0.200931 0.027147 0.00000 -9.19891527e-03 3.27446172e+00 -3.78052167e-01 3.60371864e+02 -1.52537840e+01 3.08555394e+02 1.42665695e+00 -1.32622836e+01 1.70570706e+02 -5.9468 0.0002 0.0004 0.0006 0.8359 7.3171 13.4027 19.1771 30.7748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9763 18.4232 30.7292 35.8731 41.5259 55.8361 62.7089 70.4049 79.1726 84.2000 88.9535 94.1226 110.5783 122.2615 141.9936 181.2716 187.8191 196.2541 210.4117 224.9999 226.9346 236.6739 242.2171 251.5214 259.5096 283.2737 287.2122 304.9952 310.3535 326.5046 331.6722 356.2862 412.6146 418.4181 435.4756 444.4176 463.5603 476.3848 506.0520 508.8292 541.5799 557.9687 568.5137 606.3514 626.7576 647.5618 655.5776 667.9249 692.4985 696.7653 717.1344 723.9451 768.8851 786.8102 801.8935 803.6287 811.7806 815.1206 838.3572 851.7884 854.1381 880.1753 889.4169 897.4423 913.4420 922.0836 940.7488 941.3751 944.2321 986.2027 993.1962 1029.7188 1036.3235 1048.5288 1052.0863 1069.4121 1074.6562 1084.0222 1087.9345 1093.5021 1101.8077 1107.4532 1124.3389 1126.2841 1155.2943 1164.2764 1175.2430 1190.4618 1207.0695 1220.2503 1242.1910 1246.9548 1254.9923 1272.8570 1280.8702 1285.9074 1292.4932 1308.9912 1316.6831 1324.9896 1348.4183 1350.1728 1355.6308 1359.5712 1361.9672 1366.2242 1375.0489 1378.1076 1388.2942 1391.2708 1392.5152 1396.2947 1399.8647 1426.1905 1450.5913 1456.3023 1461.4001 1462.8947 1464.8153 1468.4988 1470.3931 1473.7736 1475.0456 1476.3828 1479.8448 1481.8449 1483.7703 1485.7766 1491.1633 1497.5601 1518.5457 1530.9452 1557.6399 1617.2255 1708.9586 2859.9807 2864.0033 2876.8564 2936.5250 2971.2758 2978.0231 2980.6933 2989.8069 2990.2319 2993.9936 3024.7493 3024.8552 3028.2676 3029.6535 3047.8514 3063.6817 3073.7403 3074.7360 3076.8573 3081.4254 3084.3631 3088.5949 3091.7020 3092.6393 3110.8143 3114.3540 3124.2786 3154.9850 3487.7915 3531.4359 3.5021 3.7863 4.3375 4.1951 4.0062 4.1411 4.3064 3.6482 3.7806 5.1687 1.8473 3.0335 2.6923 4.1671 3.7054 4.0193 1.6218 1.4978 1.7530 3.1270 2.1044 1.6539 2.2471 2.0024 2.5201 2.2871 2.7175 1.9114 3.6636 4.1053 2.4917 3.4024 2.6764 2.9983 2.4103 5.6953 2.7152 4.7255 3.4645 4.1022 5.1118 4.6667 6.3240 6.8993 1.3552 1.8354 3.8721 2.8699 2.4177 3.7573 3.7099 5.2351 6.3014 1.2712 1.2066 1.1442 1.6285 5.6596 2.3418 3.8692 1.2396 1.8233 1.9304 2.7098 2.0900 1.6177 1.4869 4.5082 2.4671 1.7651 3.7295 3.2407 2.9898 2.1006 3.4724 1.9981 2.9553 2.2284 2.6321 2.2271 2.2972 1.9544 3.0384 2.2184 1.7243 1.9725 2.5749 2.3160 2.4803 1.4135 4.2793 1.5500 1.4391 1.2210 1.1089 1.1430 1.1850 1.3068 2.0842 1.4162 1.7477 1.2287 1.2644 1.5195 1.5662 1.2881 2.1510 1.6616 1.2363 1.2460 1.2441 1.2357 2.1732 2.5946 2.5929 1.0914 1.0582 1.0848 1.0758 1.8965 1.1059 1.1188 1.1329 1.1896 1.0710 1.0752 1.0523 1.0813 1.0763 1.0786 5.9669 2.3692 3.2553 5.5075 8.6624 1.0723 1.0718 1.0707 1.0829 1.0632 1.0362 1.0370 1.0362 1.0360 1.0668 1.0906 1.0614 1.0870 1.0879 1.0900 1.0988 1.0978 1.0990 1.1007 1.0981 1.0985 1.1026 1.0998 1.0988 1.0948 1.1051 1.0888 1.0970 1.0767 1.0760 0.0003 0.0008 0.0024 0.0032 0.0041 0.0076 0.0100 0.0107 0.0140 0.0216 0.0086 0.0158 0.0194 0.0367 0.0440 0.0778 0.0337 0.0340 0.0457 0.0933 0.0639 0.0546 0.0777 0.0746 0.1000 0.1081 0.1321 0.1048 0.2079 0.2579 0.1615 0.2545 0.2685 0.3093 0.2693 0.6628 0.3438 0.6319 0.5227 0.6258 0.8834 0.8560 1.2043 1.4945 0.3137 0.4535 0.9805 0.7544 0.6831 1.0747 1.1241 1.6165 2.1949 0.4637 0.4572 0.4354 0.6323 2.2155 0.9698 1.6540 0.5328 0.8322 0.8997 1.2859 1.0274 0.8104 0.7753 2.3538 1.2960 1.0115 2.1675 2.0246 1.8918 1.3606 2.2645 1.3464 2.0109 1.5428 1.8355 1.5690 1.6431 1.4123 2.2630 1.6580 1.3559 1.5754 2.0954 1.9338 2.1292 1.2401 3.8904 1.4200 1.3354 1.1655 1.0719 1.1135 1.1664 1.3193 2.1289 1.4649 1.8722 1.3197 1.3691 1.6548 1.7117 1.4166 2.3963 1.8593 1.4039 1.4210 1.4214 1.4194 2.5091 3.1094 3.2146 1.3638 1.3316 1.3678 1.3600 2.4096 1.4088 1.4317 1.4523 1.5277 1.3818 1.3911 1.3650 1.4064 1.4100 1.4252 8.1070 3.2716 4.6534 8.4868 14.9057 5.1675 5.1799 5.2212 5.5017 5.5302 5.4145 5.4283 5.4571 5.4577 5.6342 5.8790 5.7220 5.8731 5.8835 5.9659 6.0766 6.1110 6.1214 6.1394 6.1433 6.1573 6.1969 6.1936 6.1921 6.2420 6.3154 6.2620 6.4335 7.7167 7.9062 0.3725 0.0438 0.5479 1.4500 0.4654 0.8161 1.2609 0.4603 0.5798 0.0361 0.1907 0.0602 0.2916 0.4413 0.5273 7.5654 0.4337 5.1658 0.0376 0.4440 0.3035 0.6139 0.9216 1.9152 0.5996 2.5399 0.6357 2.9776 4.0153 9.5575 2.1642 1.1113 2.0398 6.3682 3.1739 2.4253 2.2076 2.5069 5.3355 2.9942 2.1189 2.1509 10.0569 3.8357 28.5581 69.3579 24.2052 3.6051 11.5241 5.0567 44.9018 32.0200 1.8385 2.6794 2.2319 4.7761 9.7147 2.6452 3.1482 9.4197 26.5387 15.5470 44.5028 24.7988 0.8247 0.6509 0.6977 85.7131 3.8076 10.2014 17.6113 123.4471 87.4164 82.6935 193.9786 14.0761 5.9604 2.1360 10.6092 76.4480 17.2752 19.3936 220.5290 38.4641 12.8350 19.0049 58.0528 25.3536 30.0887 14.0520 11.8244 24.9646 29.8307 3.1581 3.2173 5.1614 7.9312 8.8152 32.5518 12.3621 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