Gaussian 09 GINC-KIMIK2076 CBGUSER 000015085 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.23539999999986 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,1,2,4,6,8,10,22,12,20,21,14,18,19,16/E:(17,18)(20,21)/CRV:15.3,17.3,18.3,20.3,21.3,22.3/rA:60CCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s18;s19;s20s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16682.inp" -scrdir="/scratch/" chk=000015085.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015085 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R59 R60 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 2 3 23 24 4 25 26 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 18 19 53 54 55 20 56 21 57 22 58 22 59 60 1.5302 1.5308 1.0939 1.0967 1.531 1.0969 1.0968 1.5319 1.0938 1.0973 1.5328 1.0943 1.0979 1.5328 1.0973 1.0973 1.5325 1.0955 1.0972 1.5313 1.0956 1.0975 1.5302 1.0966 1.0969 1.531 1.0948 1.0964 1.5346 1.0954 1.0955 1.5318 1.0971 1.0972 1.5339 1.0979 1.0971 1.5293 1.0973 1.0967 1.5078 1.0976 1.0978 1.5207 1.0961 1.096 1.395 1.395 1.0948 1.0944 1.0947 1.3949 1.0867 1.3949 1.0869 1.3947 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 2 2 3 3 23 1 1 1 4 4 25 1 1 1 5 5 27 2 2 2 6 6 29 3 3 3 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 8 12 12 41 9 9 9 13 13 43 10 10 10 14 14 45 11 11 11 15 15 47 12 12 12 16 16 49 13 13 13 17 17 51 14 14 18 15 15 15 53 53 54 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 3 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 15 47 48 47 48 48 16 49 50 49 50 50 17 51 52 51 52 52 18 19 19 53 54 55 54 55 55 20 56 56 21 57 57 22 58 58 22 59 59 21 60 60 110.9808 109.9544 108.7198 111.1919 109.2525 106.6115 113.7861 109.6497 108.5831 109.04 108.9545 106.5756 113.6232 111.068 108.9933 108.3488 108.1688 106.3478 116.0098 109.4159 107.4637 110.1858 107.8983 105.2798 115.9508 108.6684 108.4539 108.3138 108.7874 106.2444 116.0383 109.6326 108.4783 107.8211 108.1045 106.3378 113.687 110.0969 107.9446 109.9711 108.726 106.1056 113.4539 109.2516 108.4777 109.445 109.1958 106.7986 111.1548 110.387 109.5978 108.751 109.6334 107.2293 113.2484 107.8959 109.9634 109.8763 108.3662 107.3302 113.4895 109.4039 109.0449 108.9038 109.0124 106.7677 115.465 108.5258 108.9298 108.832 108.2831 106.4372 113.4125 109.1137 108.8085 109.2107 109.2599 106.8249 114.1471 109.1339 109.3087 109.3284 109.1616 105.3945 111.5543 109.7327 109.7322 109.236 109.2495 107.2343 119.9944 120.0099 119.9956 110.9956 110.274 110.9845 108.114 108.2669 108.1006 120.0004 120.6769 119.3225 120.0012 120.7723 119.2265 120.0004 120.0125 119.9869 119.9938 120.0117 119.9943 120.0086 119.9928 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 3 3 3 23 23 23 24 24 24 2 2 2 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 11 11 11 47 47 47 48 48 48 12 12 49 49 50 50 13 13 13 51 51 51 52 52 52 14 14 19 19 14 14 18 18 16 16 56 56 16 16 57 57 18 18 58 58 19 19 59 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 41 42 12 41 42 12 41 42 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 15 47 48 15 47 48 15 47 48 16 49 50 16 49 50 16 49 50 17 51 52 17 51 52 17 51 52 18 19 18 19 18 19 53 54 55 53 54 55 53 54 55 20 56 20 56 21 57 21 57 22 58 22 58 22 59 22 59 21 60 21 60 20 60 20 60 -61.4463 60.961 177.0413 61.9975 -175.5952 -59.5149 178.3671 -59.2256 56.8547 -178.5328 59.0083 -57.8374 58.7362 -63.7226 179.4316 -58.6633 178.8778 62.0321 -58.6002 66.7863 -179.397 178.6575 -55.956 57.8607 62.7055 -171.908 -58.0913 -61.2669 60.9613 176.0501 62.6805 -175.0913 -60.0025 177.5751 -60.1967 54.8921 -177.5134 60.08 -55.6484 57.4931 -64.9134 179.3582 -56.9501 -179.3567 64.9149 -62.713 61.1812 176.5848 174.8713 -61.2345 54.1691 59.7942 -176.3116 -60.9079 -62.1986 60.2064 176.2765 61.158 -176.4371 -60.3669 175.7384 -61.8567 54.2135 -179.362 59.8721 -58.0156 56.6756 -64.0903 178.022 -59.0997 -179.8656 62.2467 -176.6918 -54.8501 61.9148 61.0104 -177.1479 -60.3829 -55.5695 66.2722 -176.9628 178.5496 56.7059 -59.7283 -59.7259 178.4304 61.9962 57.224 -64.6197 178.9461 -179.2942 58.25 -57.244 59.9792 -62.4766 -177.9706 -57.0069 -179.4627 65.0433 177.1437 55.1693 -61.0398 -60.7344 177.2912 61.0821 55.4035 -66.571 177.22 -57.9742 179.3782 64.5884 64.3184 -58.3292 -173.119 179.6301 56.9826 -57.8073 179.4512 58.2519 -59.3328 -58.6285 -179.8278 62.5876 57.8869 -63.3124 179.103 -89.9775 89.996 32.564 -147.4626 147.3797 -32.6469 60.0799 179.867 -60.3697 -178.4322 -58.6451 61.1181 -61.4166 58.3706 178.1338 179.9918 0.1572 0.0183 -179.8162 -179.9886 0.0881 -0.0152 -179.9384 -0.0175 -179.8391 179.8193 -0.0023 0.0112 179.8714 179.9357 -0.2041 0.0136 -179.8302 179.8352 -0.0086 -0.0104 179.8334 -179.8706 -0.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 349 360 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 60 60 60 1.00e+00 60 T 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= 21736 NPrTT= 106606 LenC2= 19276 LenP2D= 58023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.01D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 349 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00221 0.00313 0.00325 0.00336 0.00346 0.00351 0.00355 0.00358 0.00373 0.00376 0.00412 0.00482 0.00591 0.00720 0.01455 0.01736 0.02120 0.02133 0.02156 0.02160 0.02163 0.02166 0.02189 0.02220 0.03330 0.03343 0.03375 0.03392 0.03421 0.03433 0.03441 0.03461 0.03478 0.03501 0.03541 0.03599 0.04017 0.04231 0.04538 0.04703 0.04741 0.04777 0.04781 0.04788 0.04797 0.04798 0.04803 0.04837 0.04865 0.04887 0.04966 0.05150 0.05345 0.05566 0.05632 0.05734 0.08305 0.08344 0.08416 0.08453 0.08472 0.08481 0.08523 0.08532 0.08557 0.08592 0.08613 0.08632 0.08748 0.08795 0.09369 0.12163 0.12217 0.12248 0.12286 0.12301 0.12350 0.12377 0.12392 0.12394 0.12414 0.12446 0.12481 0.12589 0.12871 0.14324 0.15937 0.15972 0.15981 0.16000 0.16003 0.16006 0.16038 0.16140 0.20867 0.21027 0.21442 0.21893 0.21902 0.21912 0.21954 0.21956 0.21993 0.22015 0.22122 0.22171 0.22627 0.23025 0.23231 0.23947 0.26095 0.27923 0.28815 0.29001 0.29194 0.29236 0.29272 0.29283 0.29333 0.29338 0.29405 0.29447 0.29461 0.29608 0.30066 0.30464 0.31528 0.32919 0.33794 0.33890 0.33928 0.33942 0.33955 0.33968 0.33981 0.33992 0.33997 0.34001 0.34008 0.34018 0.34030 0.34033 0.34047 0.34052 0.34054 0.34068 0.34083 0.34115 0.34129 0.34147 0.34180 0.34187 0.34215 0.34256 0.34266 0.34284 0.34295 0.34361 0.34389 0.34534 0.35179 0.35212 0.35273 0.35279 0.35310 0.35874 0.42142 0.42587 0.46235 0.46306 0.46491 0.48378 0.80408 RFO step: Lambda=-2.81433417D-08. 1 2 3 0.00148446 0.00000167 0.00000000 0.00000038 0.00000000 0.00000000 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 R59 R60 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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 2.92909 2.92337 2.09258 2.09786 2.93064 2.09770 2.09786 2.93034 2.09296 2.09759 2.92462 2.09270 2.09811 2.93050 2.09767 2.09761 2.92513 2.09659 2.09809 2.92317 2.09578 2.09729 2.92356 2.09919 2.09772 2.92111 2.09641 2.09885 2.91778 2.09562 2.09582 2.92039 2.09876 2.09870 2.94299 2.09632 2.09687 2.92150 2.09759 2.09876 2.87820 2.09385 2.09323 2.91803 2.09684 2.09648 2.68392 2.68099 2.09085 2.08978 2.09192 2.66930 2.07444 2.67276 2.07357 2.67400 2.07176 2.67106 2.07152 2.07093 1.99117 1.90795 1.89820 1.91835 1.89275 1.84997 2.00838 1.89921 1.89771 1.90264 1.89277 1.85730 1.98441 1.92005 1.89304 1.91062 1.89963 1.85116 1.98430 1.91453 1.89428 1.91816 1.89575 1.85187 2.01051 1.89405 1.90239 1.90234 1.89183 1.85674 1.99053 1.91691 1.89436 1.90067 1.90108 1.85543 1.99304 1.91991 1.89509 1.90880 1.89272 1.84848 1.99570 1.90519 1.90210 1.90559 1.89485 1.85524 1.97408 1.92287 1.90236 1.89947 1.90751 1.85364 1.96373 1.90813 1.91776 1.91136 1.90133 1.85854 1.97925 1.90619 1.90627 1.90715 1.90798 1.85274 1.98904 1.90759 1.90508 1.90386 1.89538 1.85839 1.97718 1.91277 1.90670 1.90600 1.90598 1.85094 1.97785 1.89192 1.89770 1.91145 1.91728 1.86404 1.97249 1.90647 1.90345 1.91230 1.91130 1.85406 2.10104 2.11928 2.06268 1.93402 1.94733 1.93535 1.88556 1.87759 1.88140 2.11286 2.08207 2.08823 2.11236 2.08196 2.08886 2.09684 2.09272 2.09360 2.09714 2.09194 2.09410 2.08447 2.09884 2.09987 -1.11915 1.02137 3.03754 1.03644 -3.10622 -1.09004 3.04889 -1.09377 0.92240 -3.08297 1.05034 -0.96723 1.05025 -1.09963 -3.11719 -0.96481 -3.11469 1.15093 -1.04074 1.11472 3.13083 3.10376 -1.02397 0.99214 1.08841 -3.03931 -1.02321 -1.16447 0.97317 2.98840 0.99056 3.12820 -1.13976 3.00666 -1.13889 0.87635 -2.94152 1.20280 -0.81891 1.18819 -0.95068 -2.97239 -0.83072 -2.96959 1.29189 -1.14200 1.01165 3.02709 3.00800 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-0.00032 -0.00002 0.00000 -0.00003 -0.00010 -0.00008 -0.00011 -0.00006 -0.00004 -0.00007 0.00026 0.00022 0.00024 0.00023 0.00019 0.00021 0.00024 0.00021 0.00023 0.00090 0.00085 0.00091 0.00087 0.00089 0.00085 -0.00020 -0.00025 -0.00024 -0.00016 -0.00022 -0.00021 -0.00018 -0.00023 -0.00022 -0.00005 0.00006 -0.00001 0.00010 0.00003 0.00006 -0.00001 0.00001 0.00001 0.00008 -0.00011 -0.00003 0.00004 -0.00011 0.00001 -0.00014 0.00002 0.00005 -0.00006 -0.00003 -0.00004 -0.00007 0.00011 0.00008 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00005 0.00005 -0.00003 0.00003 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00007 -0.00003 0.00000 -0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00003 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00005 -0.00005 0.00003 -0.00004 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00010 -0.00001 0.00001 0.00005 0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00004 -0.00003 0.00005 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00033 0.00025 0.00026 0.00032 0.00024 0.00024 0.00032 0.00024 0.00024 0.00046 0.00042 0.00044 0.00049 0.00044 0.00046 0.00046 0.00042 0.00043 -0.00034 -0.00036 -0.00035 -0.00025 -0.00026 -0.00026 -0.00025 -0.00027 -0.00026 0.00061 0.00060 0.00061 0.00065 0.00065 0.00065 0.00061 0.00061 0.00061 -0.00072 -0.00069 -0.00065 -0.00069 -0.00065 -0.00062 -0.00071 -0.00067 -0.00064 0.00011 0.00010 0.00011 0.00010 0.00009 0.00010 0.00008 0.00008 0.00009 -0.00014 -0.00007 -0.00006 -0.00017 -0.00010 -0.00009 -0.00020 -0.00013 -0.00012 -0.00011 -0.00008 -0.00009 -0.00008 -0.00005 -0.00007 -0.00012 -0.00009 -0.00011 -0.00008 -0.00014 -0.00012 -0.00015 -0.00020 -0.00019 -0.00017 -0.00022 -0.00020 -0.00041 -0.00042 -0.00042 -0.00044 -0.00046 -0.00045 -0.00041 -0.00043 -0.00042 -0.00074 -0.00073 -0.00074 -0.00068 -0.00067 -0.00068 -0.00068 -0.00067 -0.00068 -0.00043 -0.00041 -0.00044 -0.00043 -0.00040 -0.00043 -0.00043 -0.00040 -0.00043 -0.00021 -0.00023 -0.00025 -0.00025 -0.00027 -0.00029 -0.00020 -0.00021 -0.00023 0.00004 0.00002 0.00001 0.00002 0.00000 0.00000 0.00006 0.00004 0.00004 -0.00002 -0.00007 0.00005 0.00000 0.00002 -0.00003 -0.00031 -0.00038 -0.00038 -0.00029 -0.00036 -0.00035 -0.00030 -0.00037 -0.00037 -0.00004 0.00002 0.00000 0.00007 0.00010 0.00011 0.00005 0.00007 -0.00006 0.00001 -0.00012 -0.00006 -0.00005 -0.00013 -0.00007 -0.00015 0.00006 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00008 0.00010 2.92910 2.92336 2.09258 2.09786 2.93070 2.09770 2.09787 2.93034 2.09298 2.09760 2.92461 2.09271 2.09811 2.93052 2.09766 2.09763 2.92512 2.09659 2.09811 2.92319 2.09578 2.09729 2.92355 2.09920 2.09773 2.92113 2.09641 2.09885 2.91781 2.09561 2.09582 2.92042 2.09876 2.09870 2.94297 2.09632 2.09686 2.92150 2.09760 2.09875 2.87823 2.09386 2.09325 2.91804 2.09685 2.09648 2.68393 2.68098 2.09086 2.08980 2.09191 2.66930 2.07443 2.67277 2.07357 2.67401 2.07176 2.67105 2.07152 2.07093 1.99111 1.90795 1.89820 1.91837 1.89279 1.84997 2.00837 1.89916 1.89776 1.90261 1.89281 1.85731 1.98447 1.92005 1.89303 1.91062 1.89958 1.85115 1.98427 1.91451 1.89430 1.91817 1.89577 1.85187 2.01053 1.89405 1.90235 1.90233 1.89183 1.85676 1.99060 1.91687 1.89436 1.90062 1.90110 1.85542 1.99303 1.91989 1.89508 1.90881 1.89273 1.84850 1.99566 1.90523 1.90207 1.90564 1.89482 1.85525 1.97407 1.92286 1.90237 1.89946 1.90753 1.85365 1.96378 1.90808 1.91779 1.91132 1.90132 1.85856 1.97927 1.90618 1.90626 1.90715 1.90796 1.85274 1.98894 1.90758 1.90509 1.90391 1.89542 1.85840 1.97714 1.91278 1.90669 1.90600 1.90600 1.85096 1.97784 1.89200 1.89768 1.91143 1.91727 1.86402 1.97251 1.90648 1.90344 1.91230 1.91127 1.85406 2.10104 2.11926 2.06270 1.93398 1.94731 1.93539 1.88553 1.87764 1.88139 2.11285 2.08206 2.08826 2.11236 2.08196 2.08887 2.09684 2.09273 2.09359 2.09713 2.09196 2.09409 2.08449 2.09883 2.09987 -1.11882 1.02162 3.03780 1.03676 -3.10598 -1.08980 3.04921 -1.09353 0.92264 -3.08251 1.05076 -0.96679 1.05074 -1.09918 -3.11673 -0.96435 -3.11427 1.15137 -1.04108 1.11436 3.13048 3.10351 -1.02423 0.99188 1.08816 -3.03959 -1.02347 -1.16386 0.97377 2.98901 0.99120 3.12884 -1.13911 3.00727 -1.13828 0.87696 -2.94224 1.20212 -0.81956 1.18750 -0.95133 -2.97301 -0.83143 -2.97026 1.29125 -1.14189 1.01175 3.02720 3.00810 -1.12145 0.89400 0.99407 -3.13547 -1.12002 -1.10585 1.03426 3.05364 1.04185 -3.10123 -1.08185 3.05838 -1.08469 0.93469 -3.08637 1.06671 -0.96074 1.03720 -1.09291 -3.12035 -0.97097 -3.10108 1.15466 -3.06683 -0.93920 1.09460 1.07647 -3.07908 -1.04529 -0.93916 1.18848 -3.06091 3.09967 0.96824 -1.05099 -1.04036 3.11140 1.09217 0.97694 -1.15449 3.10946 -3.12832 1.01993 -1.00620 1.02907 -1.10587 -3.13200 -0.99722 -3.13216 1.12490 3.10978 0.97648 -1.04454 -1.04251 3.10737 1.08636 0.97821 -1.15509 3.10708 -1.14680 3.01069 0.99045 0.99015 -1.13554 3.12740 3.00892 0.88322 -1.13701 3.12307 0.98943 -1.02998 -1.02304 3.12650 1.10709 0.99382 -1.13982 3.12395 -1.32313 1.79705 0.79167 -2.37134 2.83372 -0.32929 1.02325 3.12503 -1.06068 -3.12955 -1.02778 1.06970 -1.10248 0.99929 3.09677 3.11737 -0.03109 -0.00349 3.13124 -3.11668 0.02705 0.00395 -3.13550 0.00054 3.13529 -3.13417 0.00059 -0.00146 -3.14134 3.13798 -0.00189 0.00203 -3.14157 -3.13271 0.00686 -0.00158 -3.14115 3.13829 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.006524 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.445431e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 2 3 23 24 4 25 26 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 15 47 48 16 49 50 17 51 52 18 19 53 54 55 20 56 21 57 22 58 22 59 60 1.55 1.547 1.1073 1.1101 1.5508 1.1101 1.1101 1.5507 1.1075 1.11 1.5476 1.1074 1.1103 1.5508 1.11 1.11 1.5479 1.1095 1.1103 1.5469 1.109 1.1098 1.5471 1.1108 1.1101 1.5458 1.1094 1.1107 1.544 1.109 1.1091 1.5454 1.1106 1.1106 1.5574 1.1093 1.1096 1.546 1.11 1.1106 1.5231 1.108 1.1077 1.5442 1.1096 1.1094 1.4203 1.4187 1.1064 1.1059 1.107 1.4125 1.0977 1.4144 1.0973 1.415 1.0963 1.4135 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 2 2 2 3 3 23 1 1 1 4 4 25 1 1 1 5 5 27 2 2 2 6 6 29 3 3 3 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 8 12 12 41 9 9 9 13 13 43 10 10 10 14 14 45 11 11 11 15 15 47 12 12 12 16 16 49 13 13 13 17 17 51 14 14 18 15 15 15 53 53 54 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 3 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 15 47 48 47 48 48 16 49 50 49 50 50 17 51 52 51 52 52 18 19 19 53 54 55 54 55 55 20 56 56 21 57 57 22 58 58 22 59 59 21 60 60 114.0855 109.3175 108.7586 109.9134 108.4467 105.9954 115.0719 108.817 108.7305 109.0131 108.448 106.4156 113.698 110.0109 108.4632 109.4704 108.841 106.0634 113.6922 109.6945 108.5343 109.9024 108.6187 106.1041 115.1935 108.5212 108.9988 108.9963 108.3937 106.3832 114.0492 109.8308 108.5389 108.9002 108.9241 106.3085 114.1929 110.0025 108.5809 109.3659 108.445 105.91 114.345 109.1593 108.9824 109.1824 108.5669 106.2973 113.1066 110.1726 108.9974 108.8316 109.2923 106.2056 112.5137 109.3281 109.8797 109.5129 108.9384 106.4863 113.4027 109.2169 109.2209 109.2715 109.319 106.1543 113.9634 109.2971 109.153 109.0831 108.5972 106.4782 113.2843 109.5936 109.2459 109.2056 109.2047 106.0511 113.3227 108.3992 108.7301 109.5178 109.852 106.8014 113.0153 109.2327 109.0594 109.5667 109.5093 106.2299 120.3807 121.4256 118.1828 110.8109 111.5739 110.8873 108.0346 107.5782 107.7964 121.0582 119.2938 119.6468 121.0293 119.2877 119.6829 120.1403 119.9042 119.9542 120.1574 119.8592 119.9832 119.4315 120.2547 120.3137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 3 3 3 23 23 23 24 24 24 2 2 2 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 11 11 11 47 47 47 48 48 48 12 12 49 49 50 50 13 13 13 51 51 51 52 52 52 14 14 19 19 14 14 18 18 16 16 56 56 16 16 57 57 18 18 58 58 19 19 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 41 42 12 41 42 12 41 42 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 15 47 48 15 47 48 15 47 48 16 49 50 16 49 50 16 49 50 17 51 52 17 51 52 17 51 52 18 19 18 19 18 19 53 54 55 53 54 55 53 54 55 20 56 20 56 21 57 21 57 22 58 22 58 22 59 22 59 21 60 21 60 20 60 20 -64.1228 58.5202 174.0384 59.3839 -177.9731 -62.4549 174.6885 -62.6685 52.8497 -176.6412 60.18 -55.4181 60.1749 -63.0039 -178.602 -55.2796 -178.4585 65.9435 -59.6298 63.8688 179.3833 177.8323 -58.6691 56.8454 62.3615 -174.1399 -58.6253 -66.7191 55.7585 171.223 56.7548 179.2324 -65.3032 172.269 -65.2533 50.2111 -168.5365 68.9155 -46.9198 68.0782 -54.4698 -170.3051 -47.5969 -170.1449 74.0198 -65.4316 57.9634 173.4397 172.3455 -64.2595 51.2168 56.9512 -179.6537 -64.1774 -63.3524 59.2631 174.9641 59.7032 -177.6814 -61.9803 175.2441 -62.1405 53.5605 -176.8297 61.1223 -55.041 59.4321 -62.6159 -178.7792 -55.6258 -177.6737 66.1629 -175.7117 -53.804 62.7231 61.6855 -176.4068 -59.8798 -53.8003 68.1074 -175.3655 177.6213 55.5004 -60.1935 -59.583 178.2961 62.6022 55.9983 -66.1226 178.1834 -179.197 58.4796 -57.6086 59.0002 -63.3232 -179.4114 -57.0976 -179.421 64.4909 178.2021 55.9719 -59.8223 -59.7072 178.0625 62.2684 56.0716 -66.1587 178.0472 -65.6948 172.5129 56.7627 56.7461 -65.0463 179.2035 172.4097 50.6173 -65.1329 178.9367 56.6894 -59.0142 -58.6172 179.1354 63.4319 56.9382 -65.3092 178.9873 -75.8083 102.9672 45.3564 -135.8681 162.3592 -18.8653 58.646 179.0727 -60.7508 -179.2938 -58.8671 61.3095 -63.1504 57.2763 177.4528 178.6147 -1.7825 -0.1999 179.4029 -178.5783 1.5436 0.2232 -179.6549 0.034 179.6383 -179.5675 0.0368 -0.0809 -179.9777 179.7967 -0.1 0.1131 -180.0007 -179.4909 0.3952 -0.09 -179.9761 179.8066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 264.23539999999986 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-0.07969 0.09035 -0.15789 0.29893 0.30524 0.23403 -0.03671 0.60620 0.06767 -0.12943 -0.22391 0.04266 -0.13822 0.05854 -0.04468 -0.19261 0.15398 -0.35612 -0.51332 -0.11352 -0.14040 -0.16125 0.07979 -0.07965 0.24812 0.26543 0.45299 -0.00938 0.15870 0.19811 -0.19907 0.20381 -0.38332 -0.29760 -0.16273 0.39207 -0.30203 -0.26239 -0.39795 0.52407 -0.39596 -0.12468 0.30547 -0.10007 0.20564 -0.07856 0.40197 0.16555 -0.02766 0.26301 0.11366 0.39316 -0.26080 -0.24829 -0.17581 -0.21336 0.29722 0.39327 -0.48874 -0.14036 -0.09129 -0.40406 0.50405 0.09668 -0.27613 -1.87546 0.60564 1.33316 -0.14086 -1.04658 -0.08620 -0.09049 -0.39806 0.03465 0.17709 0.51723 -0.21872 -0.14489 -0.08684 0.18458 0.20463 -0.12372 0.20971 -0.11623 -0.16077 0.06367 0.42034 0.15568 0.22313 0.22441 0.40803 -0.27208 0.04951 0.54477 0.29676 0.17273 0.28255 -1.08543 -0.34161 -0.99964 0.28107 -2.96949 1.87113 -1.38023 0.38693 0.29678 -0.56065 -0.26056 0.42021 0.10936 0.39939 -0.06529 -0.08455 0.46890 -0.01866 -0.35312 0.13343 -0.38401 0.36086 0.08624 -0.46574 -0.41000 -0.41663 0.23347 -0.24805 -0.04610 0.02220 0.00365 0.13645 0.06647 -0.05162 -0.12561 0.83526 0.52811 -0.88552 -0.07762 0.32580 0.36678 -0.00044 -1.31636 -0.72315 -0.55359 0.76804 -0.39715 -0.03572 -0.00936 0.27266 -0.22537 0.32852 -0.44288 -0.11488 0.36270 -0.56550 1.13949 -2.58921 0.25763 -0.81427 -1.70447 1.98545 -0.89484 0.53936 0.09666 0.20730 0.73687 0.52030 0.34677 -0.36291 0.71453 1.38926 1.73822 -1.99420 -0.11478 0.00284 0.07930 -0.04301 -0.09857 -0.00191 0.00254 -0.05993 0.03227 -0.00772 0.02755 -0.02835 -0.01146 0.02742 -0.01558 -0.01572 -0.02739 0.04611 -0.04727 -0.04387 -0.01481 -0.04708 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.2669 -0.3494 0.2123 0.4882 -140.8806 -136.9415 -139.2795 -2.0722 -3.2789 -2.9929 -1.8467 2.0923 -0.2456 -2.0722 -3.2789 -2.9929 -34.9793 -29.4898 -19.7872 -19.6915 1.1813 12.1767 -3.1085 -2.4040 -10.5277 13.7057 -6667.4989 -4295.3491 -1591.7391 16.9448 -24.6909 54.3710 -26.3279 55.7091 -10.1022 -1830.8637 -1415.8718 -989.5355 -53.7882 22.1853 -3.6515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.23539999999986 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,1,2,4,6,8,10,22,12,20,21,14,18,19,16/E:(17,18)(20,21)/CRV:15.3,17.3,18.3,20.3,21.3,22.3/rA:60CCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s18;s19;s20s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2295313 0.1664337 0.1105810 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 21736 NPrTT= 106606 LenC2= 18776 LenP2D= 55915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.10D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 289 289 289 289 289 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -859.296461488852 -859.497780402538 -0.201318913687 -859.907587980171 -0.409807577632 -859.907524095581 0.000063884590 -859.910616144752 -0.003092049171 -859.911327413034 -0.000711268282 -859.911348570391 -0.000021157357 -859.911247523342 0.000101047049 -859.911270121823 -0.000022598481 -859.911269179610 0.000000942213 -859.911270403699 -0.000001224089 -859.911270422351 -0.000000018652 -859.911270422753 -0.000000000402 -859.911270422845 -0.000000000092 -859.911270422889 -0.000000000044 -859.911270423 15 8.562470631635e+02 -5.718102152548e+03 2.139668120916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285070 IEndB= 285070 NGot= 402653184 MDV= 402472667 LenX= 402472667 LenY= 402384610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04988286e-01 -1.37454888e-01 8.35086067e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000190557 -0.005347394 -0.006404511 -0.000508884 0.002710522 0.008022522 -0.000396654 0.008830467 0.000463088 -0.001798144 -0.009893985 0.000799367 0.003111095 0.002238463 -0.002347450 0.002704414 0.003694959 0.001500166 -0.001078053 -0.003698076 -0.004984173 0.002165322 -0.003081060 -0.004016645 0.002703298 0.006902749 0.004966771 -0.003627442 -0.002094499 0.001274615 -0.004574938 -0.002813764 -0.000290522 0.003048613 0.002445253 0.004900077 0.005249266 0.003270539 0.000412722 -0.002001506 -0.003695021 -0.004926098 0.000761493 -0.002981808 -0.003322247 0.005172865 -0.020695586 0.006517182 -0.004296099 0.002311231 0.004283190 -0.006899232 0.002625839 0.006053276 0.006270629 0.002995389 -0.007968743 -0.008632440 0.005596028 0.005326209 0.005755901 0.005077958 -0.008151864 -0.004003129 0.012124577 -0.004670024 -0.003645732 0.003550911 0.005519349 0.006544597 0.005193437 -0.001194733 0.003550549 -0.002907824 -0.006059112 0.005427923 -0.002047731 0.006831036 -0.006302647 -0.004874486 0.002064001 0.003678165 -0.004908444 -0.005182020 -0.004888168 0.000359951 -0.006449193 0.000936534 -0.008805251 0.001379435 0.007678392 0.003141289 -0.002193380 -0.004227925 0.001335439 -0.007190465 -0.001709436 0.008949245 -0.001357186 0.005638279 0.001510898 0.006543388 0.003510809 0.000050300 0.007373538 -0.000596822 0.007682917 -0.001520893 0.001705394 -0.008495006 0.002784265 -0.003974394 0.002271036 0.006478804 -0.000412995 -0.008545668 0.001835617 -0.004268972 -0.001157251 -0.007205740 -0.002597502 0.007154643 -0.004255684 0.004115249 -0.002318907 -0.007236192 0.001195049 0.008137170 -0.002171132 0.004863928 0.000679765 0.006938338 -0.003463220 0.002999921 0.006475810 0.001841710 -0.007334398 0.002842611 -0.001440199 -0.008014489 0.001285362 -0.005023082 -0.001140909 -0.006267468 -0.004740769 -0.003120623 0.003852641 0.004590736 -0.003348853 -0.004837670 0.001857596 0.008101662 -0.001628597 0.005345012 0.000511958 0.006490736 -0.001285075 -0.006995984 0.001416325 -0.005694543 0.003137522 0.005317421 -0.004476825 -0.000185849 -0.005861407 -0.002581771 -0.004783266 0.004686608 0.004371973 -0.004831952 -0.001645301 -0.005593764 0.003345001 0.002673161 0.003338472 0.003077498 -0.005411637 -0.002202346 0.006103543 -0.002557546 0.020695586 0.004937383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.923072488697 -859.923067806697 0.000004682000 -859.923203241842 -0.000135435144 -859.923218966818 -0.000015724976 -859.923217709584 0.000001257234 -859.923219313454 -0.000001603870 -859.923219351708 -0.000000038254 -859.923219352010 -0.000000000301 -859.923219352057 -0.000000000047 -859.923219352095 -0.000000000038 -859.923219352 10 8.549186102776e+02 -5.579392443077e+03 2.071099044409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285070 IEndB= 285070 NGot= 402653184 MDV= 402472667 LenX= 402472667 LenY= 402384610 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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0.15758 1.17442 0.81417 0.75490 0.53275 0.83280 0.90475 0.86657 0.15281 0.13931 0.05216 0.51747 0.26765 0.51442 0.29654 0.51417 0.29522 0.51429 0.29432 0.51672 0.27408 0.51447 0.29605 0.51685 0.26997 0.51413 0.29980 0.51419 0.29562 0.51426 0.29343 0.51471 0.28641 0.51440 0.29018 0.51506 0.28656 0.51434 0.29641 0.51334 0.30382 0.51415 0.29326 0.51496 0.28624 0.51369 0.29763 0.51309 0.27726 0.51538 0.28618 0.51356 0.30425 0.51352 0.29915 0.51411 0.28272 0.51411 0.28737 0.51239 0.29007 0.51337 0.30671 0.51283 0.27676 0.51356 0.28298 0.51428 0.29373 0.51424 0.29126 0.51126 0.26571 0.51154 0.27670 0.51101 0.28580 0.51642 0.25283 0.51649 0.25214 0.51631 0.25913 0.51627 0.26084 0.51569 0.26147 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 58 59 60 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.386680 -0.411609 -0.389397 -0.386624 -0.402119 -0.393326 -0.385329 -0.381728 -0.384087 -0.367611 -0.361790 -0.379281 -0.345621 -0.578891 -0.354743 0.497039 -0.702823 -0.402869 -0.418502 -0.239389 -0.238649 -0.224627 0.214874 0.189042 0.190604 0.191396 0.209198 0.189477 0.213188 0.186074 0.190185 0.192306 0.198877 0.195422 0.198379 0.189249 0.182837 0.192589 0.198804 0.188685 0.209647 0.198436 0.182189 0.187326 0.203170 0.198518 0.197538 0.179917 0.210415 0.203458 0.191988 0.194496 0.223032 0.211755 0.203183 0.230750 0.231362 0.224559 0.222890 0.222842 0.00000 1.26952270e-01 -1.50898258e-01 7.05876531e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3227 -0.3835 0.1794 0.5324 -143.1535 -136.5622 -138.2388 -2.2354 -3.6403 -2.7937 -3.8353 2.7560 1.0793 -2.2354 -3.6403 -2.7937 -8.9703 -21.0523 -38.5446 -13.4515 11.6241 12.9789 -8.5809 -1.1300 -13.6222 12.5054 -7773.3603 -5423.2605 -1135.4360 -192.4530 -47.7742 -91.5885 0.8737 81.1033 24.1767 -2201.4085 -1474.9316 -1108.5573 -51.0921 15.3257 -53.4668 0 -859.9232194 4.97E-9 6.863E-6 -2.8514575,2.0489982,0.8024593,-1.6619482,-2.7064736,-2.077067 C01 [X(C22H38)] 0.1269523 -0.1508983 0.0705877 @ 0.000001250 0.000005558 -0.000010235 0.000009841 0.000001070 0.000004759 0.000000671 -0.000010763 0.000003425 -0.000014312 -0.000002188 0.000001669 0.000002604 -0.000003263 -0.000012556 -0.000004228 -0.000011882 -0.000008054 0.000006065 0.000010264 -0.000000390 0.000003038 0.000006946 -0.000000137 -0.000005733 -0.000008112 -0.000013028 0.000011477 0.000010134 -0.000001301 0.000003173 0.000000428 -0.000003438 -0.000023634 -0.000009132 0.000006515 -0.000009525 -0.000004329 -0.000014114 0.000016788 -0.000002003 0.000021927 0.000010639 0.000001772 0.000002940 -0.000008420 0.000018397 -0.000005367 0.000001456 0.000005016 -0.000025203 -0.000008145 -0.000000220 0.000020487 0.000003576 -0.000010792 0.000005499 -0.000004822 -0.000001988 0.000010098 -0.000004969 0.000004434 -0.000002875 0.000005693 0.000001068 0.000009933 0.000002777 -0.000003531 -0.000006370 0.000000550 -0.000000658 -0.000006019 -0.000002899 -0.000001159 -0.000004372 0.000000774 -0.000003606 -0.000002561 -0.000008649 -0.000006425 -0.000006084 -0.000001145 -0.000006310 -0.000006755 -0.000005079 -0.000002552 -0.000002420 0.000000015 -0.000000811 -0.000000774 -0.000000098 -0.000006483 -0.000010399 -0.000005386 -0.000006347 -0.000009816 0.000000165 0.000002288 -0.000000702 0.000004677 0.000001253 0.000005763 0.000003196 -0.000001594 -0.000009116 0.000000684 -0.000004495 -0.000010992 0.000000389 0.000001150 0.000007686 0.000001573 0.000009137 0.000006003 0.000002984 -0.000000271 -0.000001452 -0.000000527 -0.000003627 -0.000005365 -0.000002363 -0.000002291 0.000006463 -0.000000397 -0.000003529 0.000007052 0.000004732 0.000000945 -0.000010642 0.000002206 0.000002036 -0.000003751 0.000005241 0.000003311 0.000011227 -0.000001252 0.000002355 0.000008361 0.000003267 0.000000034 -0.000001200 0.000001741 0.000003147 0.000001073 -0.000006348 -0.000000501 0.000006123 -0.000001955 -0.000001157 0.000006980 0.000003545 0.000004578 -0.000008932 0.000004540 0.000005332 -0.000002335 0.000005288 0.000001014 0.000008149 0.000000474 0.000005095 0.000004687 0.000000687 0.000005887 0.000007587 0.000006702 0.000003854 0.000008863 -0.000007795 -0.000006283 0.000007682 0.000000277 0.000005910 0.000006944 -0.000001434 0.000001457 0.000006804 -0.000003639 0.000002430 0.000002056 264.23539999999986 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,1,2,4,6,8,10,22,12,20,21,14,18,19,16/E:(17,18)(20,21)/CRV:15.3,17.3,18.3,20.3,21.3,22.3/rA:60CCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s18;s19;s20s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000015085 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C22H38)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.23539999999986 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,1,2,4,6,8,10,22,12,20,21,14,18,19,16/E:(17,18)(20,21)/CRV:15.3,17.3,18.3,20.3,21.3,22.3/rA:60CCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s18;s19;s20s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17734.inp" -scrdir="/scratch/" chk=000015085-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000015085 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000376 0.000089 0.067513 0.022350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.217256e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1793.4515693508 296 680 296 85 85 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 60 60 60 1.00e+00 60 T C22H38 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 0 0 0 264.23539999999986 AuxInfo=1/0/N:17,15,13,11,9,7,5,3,1,2,4,6,8,10,22,12,20,21,14,18,19,16/E:(17,18)(20,21)/CRV:15.3,17.3,18.3,20.3,21.3,22.3/rA:60CCCCCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s18;s19;s20s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2295313 0.1664337 0.1105810 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= 21736 NPrTT= 106606 LenC2= 18776 LenP2D= 55915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.10D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 289 289 289 289 289 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -859.353188103912 -859.537557816574 -0.184369712662 -859.920379801842 -0.382821985268 -859.920676781381 -0.000296979539 -859.922909173605 -0.002232392223 -859.923207786734 -0.000298613129 -859.923229071274 -0.000021284540 -859.923151186453 0.000077884821 -859.923169794065 -0.000018607612 -859.923168531967 0.000001262098 -859.923170104691 -0.000001572724 -859.923170125044 -0.000000020352 -859.923170125455 -0.000000000412 -859.923170125444 0.000000000011 -859.923170125481 -0.000000000036 -859.923170125 15 8.549188744192e+02 -5.579392853902e+03 2.071099240006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285574 IEndB= 285574 NGot= 402653184 MDV= 402472163 LenX= 402472163 LenY= 402384106 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 2.79D+02 7.80D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 4.89D+01 1.98D+00. 180 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.09D-01 3.77D-02. 178 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.11D-05 4.32D-04. 77 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 9.56D-10 2.63D-06. 3 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 3.79D-14 1.23D-08. 1 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 5.02D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 802 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.416 19.467 246.964 -17.996 11.605 199.619 348.727 33.481 404.815 -44.296 25.584 369.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8424.900S 2017-04-19T20:39:57.000+02:00 -9.90871 -9.90196 -9.90161 -9.90023 -9.89880 -9.89873 -9.89430 -9.88903 -9.88278 -9.88199 -9.88143 -9.88134 -9.88119 -9.88078 -9.88028 -9.87943 -9.87902 -9.87894 -9.87867 -9.87858 -9.87690 -9.87361 -0.77240 -0.73005 -0.72327 -0.71384 -0.70148 -0.68555 -0.66817 -0.66757 -0.64970 -0.62712 -0.60507 -0.58346 -0.56043 -0.54318 -0.53810 -0.52609 -0.51534 -0.50526 -0.50328 -0.49363 -0.47527 -0.45263 -0.41788 -0.41763 -0.40736 -0.40583 -0.40254 -0.39562 -0.38850 -0.37717 -0.37460 -0.37004 -0.36747 -0.36575 -0.35749 -0.35508 -0.34921 -0.34107 -0.33443 -0.32811 -0.32515 -0.31581 -0.31327 -0.31086 -0.30469 -0.29840 -0.29487 -0.29328 -0.28914 -0.28464 -0.27885 -0.27633 -0.27296 -0.27120 -0.26652 -0.26498 -0.26333 -0.25700 -0.25595 -0.25248 -0.24945 -0.22065 -0.21125 -0.03394 -0.03101 0.06623 0.08316 0.08813 0.09046 0.09113 0.09344 0.09824 0.10245 0.10585 0.11255 0.11505 0.12052 0.12527 0.12855 0.13036 0.13816 0.14258 0.14421 0.14582 0.15060 0.15306 0.15534 0.15587 0.15951 0.16187 0.16605 0.16908 0.17387 0.17447 0.17607 0.17756 0.18152 0.18271 0.18666 0.18982 0.19051 0.19279 0.20099 0.20208 0.20602 0.20649 0.21045 0.21331 0.21880 0.22525 0.22806 0.23119 0.23228 0.23561 0.24134 0.24755 0.25052 0.25318 0.25989 0.26141 0.26546 0.26864 0.26998 0.27643 0.28146 0.29221 0.29242 0.29949 0.30184 0.31332 0.31476 0.31632 0.32003 0.32323 0.32616 0.33283 0.33663 0.33775 0.34420 0.34444 0.35055 0.35833 0.36093 0.36449 0.37596 0.38019 0.38145 0.38624 0.39308 0.39771 0.40129 0.41163 0.41337 0.41871 0.42241 0.42934 0.43347 0.43986 0.44437 0.45299 0.45698 0.46285 0.46664 0.47346 0.48086 0.48364 0.49517 0.49733 0.50942 0.51137 0.51371 0.52291 0.52697 0.54359 0.54558 0.55104 0.56257 0.56574 0.57572 0.61103 0.61882 0.62418 0.63073 0.63794 0.65941 0.66795 0.67373 0.70708 0.71537 0.72605 0.76533 0.76942 0.79328 0.83279 0.85927 0.87196 0.89080 0.89653 0.90738 0.91851 0.92568 0.93935 0.94399 0.94595 0.96852 0.97107 0.98931 1.00112 1.00372 1.01062 1.01944 1.02729 1.03437 1.04003 1.04956 1.05874 1.07443 1.08582 1.09394 1.09795 1.10396 1.11324 1.11670 1.14134 1.14271 1.14581 1.15220 1.15843 1.16087 1.17084 1.17757 1.18368 1.19531 1.20641 1.21213 1.22611 1.23656 1.26157 1.26734 1.27133 1.29511 1.31090 1.32510 1.33603 1.34764 1.36227 1.40684 1.43071 1.44984 1.48794 1.51867 1.55179 22.32491 22.48174 22.50782 22.53169 22.54912 22.55978 22.57794 22.59645 22.62201 22.63646 22.65272 22.66442 22.67673 22.67817 22.68063 22.68456 22.68770 22.69046 22.69307 22.70009 22.70388 22.78428 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 58 59 60 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.386792 -0.411569 -0.389461 -0.386570 -0.402167 -0.393810 -0.385425 -0.381356 -0.384061 -0.367743 -0.361840 -0.379215 -0.345588 -0.578765 -0.354650 0.497118 -0.702814 -0.402857 -0.418580 -0.239315 -0.238736 -0.224588 0.214945 0.189073 0.190587 0.191391 0.209228 0.189518 0.213190 0.186107 0.190215 0.192337 0.198994 0.195542 0.198419 0.189270 0.182762 0.192513 0.198816 0.188698 0.209629 0.198417 0.182195 0.187339 0.203154 0.198486 0.197523 0.179911 0.210376 0.203372 0.191960 0.194464 0.223010 0.211751 0.203178 0.230799 0.231352 0.224540 0.222897 0.222820 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 C C C C C C C C C C C C C C C C C C C C C C 0.017227 -0.029590 0.009285 0.012728 -0.019616 0.000726 0.002264 -0.006081 0.003453 0.040304 0.007695 0.022426 0.031846 -0.165017 0.031775 0.497118 -0.064875 -0.172058 -0.187228 -0.014775 -0.015839 -0.001767 0.00000 -1.10139960e-01 -1.62948960e-01 -7.22419673e-02 2.42415684e+02 1.94665882e+01 2.46963549e+02 -1.79957560e+01 1.16054460e+01 1.99619091e+02 -25.6125 -10.7864 -4.0488 -0.0006 -0.0003 -0.0002 5.1713 9.7346 17.3660 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.6783 5.1099 16.6836 19.4118 28.4926 28.8361 41.7599 52.8479 68.6780 76.6861 89.3092 107.9190 109.3505 127.2688 156.5648 172.4025 178.4030 185.6513 203.0474 211.6556 232.3835 247.7731 258.4802 268.6909 300.0751 337.1431 344.6852 385.7219 401.8981 407.9315 414.5120 466.6272 487.8859 503.8403 527.8793 564.3801 617.3380 702.9673 703.2434 716.4384 722.8320 731.7931 749.3022 752.6516 765.3970 786.4590 800.3669 808.5621 826.1323 851.6641 855.3919 863.3897 882.6268 894.8478 900.7179 916.4772 932.1032 947.7389 971.5621 973.7068 980.8842 989.8134 990.5862 1000.2322 1011.1683 1019.8435 1026.2146 1041.7020 1055.1458 1058.2563 1062.6733 1076.3996 1080.0798 1082.1742 1094.2098 1103.7772 1111.1134 1121.6728 1122.3306 1137.7275 1162.6969 1170.5485 1172.4728 1186.3454 1189.0863 1203.6300 1216.1672 1226.9795 1237.6480 1246.3746 1255.7620 1269.8079 1272.7078 1281.5130 1283.3150 1284.9406 1288.8611 1292.1281 1295.2048 1296.6497 1308.1143 1312.6194 1320.0170 1329.5206 1333.5344 1338.8856 1343.4214 1347.2413 1354.0902 1356.0908 1358.2707 1361.7314 1363.2133 1381.9408 1387.4901 1438.7552 1458.1884 1459.3053 1460.6396 1461.4114 1462.8621 1463.5875 1465.8971 1467.9670 1471.2396 1471.6744 1474.7938 1475.4248 1476.0897 1481.7597 1483.9747 1484.0894 1485.3732 1487.9755 1591.8807 1613.3065 2947.4964 2947.6653 2949.8717 2950.8218 2952.1989 2955.2878 2956.9159 2959.2877 2961.9517 2964.4694 2966.3514 2968.6422 2968.7205 2971.2657 2973.2439 2976.6586 2982.4100 2992.6474 2994.4552 2998.5011 3000.6254 3003.6822 3007.5952 3011.5279 3017.7926 3025.2628 3031.1221 3035.3783 3036.5086 3040.2266 3042.6700 3063.9412 3068.8035 3111.4825 3114.3743 3129.8175 3140.4263 3159.9126 1.5489 4.4764 4.2061 3.5637 4.3046 3.5174 3.8361 3.1318 2.7796 3.2148 2.9037 1.7636 2.2128 2.2742 2.6144 2.0934 2.6689 2.7689 2.4545 2.4935 1.1234 3.1648 2.5279 2.3008 1.8621 2.5807 2.1864 2.5291 2.8245 2.9713 2.5821 2.7183 3.3762 2.5783 2.3029 2.7680 6.3260 1.4298 1.4458 1.0897 1.1930 1.2041 1.3508 2.2544 1.4618 1.3754 1.6443 1.6686 1.7366 1.3976 1.6540 1.7330 1.6897 1.9093 1.6145 1.4778 2.1652 1.6894 1.7737 1.3888 1.5859 5.6551 1.3300 2.7869 2.0056 1.8058 2.2051 1.7226 1.6498 2.4008 2.1009 2.0982 2.4090 1.5930 1.7944 2.1192 1.5015 2.2627 1.6757 2.0628 1.4248 1.1633 1.3214 1.1189 1.6397 1.7088 1.8030 1.3824 1.3338 1.3357 1.3186 1.2772 1.2505 1.1461 1.2550 1.1036 1.1609 1.1496 1.1469 1.1573 1.1766 1.3856 1.2172 1.2753 1.3905 1.3979 1.4133 1.4891 1.6493 1.5597 1.5156 1.4853 1.4886 7.3798 1.2207 2.1611 1.0741 1.0851 1.0722 1.0745 1.0784 1.0833 1.0877 1.0778 1.1186 1.0780 1.0948 1.0466 1.0759 1.2778 1.7261 1.0851 1.0952 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1.2496 1.3282 1.4569 1.4764 1.5028 1.5925 1.7817 1.6899 1.6474 1.6227 1.6299 8.3038 1.3845 2.6357 1.3457 1.3614 1.3478 1.3520 1.3596 1.3672 1.3771 1.3684 1.4265 1.3756 1.4030 1.3424 1.3811 1.6530 2.2395 1.4081 1.4237 1.4205 9.0049 9.4386 5.4205 5.4202 5.4313 5.4390 5.4422 5.4525 5.4653 5.4648 5.4817 5.4923 5.5012 5.5062 5.3829 5.5247 5.5318 5.5415 5.7429 5.7974 5.7915 5.8175 5.8247 5.8526 5.8706 5.8836 5.8960 5.9489 5.9675 5.9861 5.9901 6.0030 6.0201 6.0849 6.1023 6.1981 6.2099 6.2959 6.3680 6.4794 0.0224 0.0019 0.0021 0.0064 0.0130 0.0251 0.0006 0.0282 0.0174 0.0147 0.0752 0.0057 0.1857 0.0033 1.3653 0.0964 0.0034 0.0106 0.0126 0.0149 0.0581 0.3124 0.0891 0.0798 0.6976 0.4361 0.0559 0.2940 0.0276 1.0818 0.3303 0.2909 4.6115 3.0547 0.5115 10.6753 0.1367 23.6652 36.5010 18.8258 8.7814 6.5794 34.8495 19.0811 12.6162 1.8216 1.4082 0.3063 5.3869 0.8889 1.2158 0.9097 4.1484 2.3749 0.7543 2.0950 0.6916 5.9490 1.0331 0.0131 1.1852 0.0291 0.3091 2.5315 5.6249 0.2403 7.6018 0.3585 2.1966 0.0281 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