Gaussian 09 GINC-KIMIK2133 CBGUSER 000035783 EM64L-G09RevD.01 4-May-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 264.1940999999998 0 1 AuxInfo=1/0/N:21,19,15,20,18,12,13,14,6,11,9,10,7,8,17,16,5,4,3,2,1/E:(11,12)(13,14)/CRV:16.3,20.1/rA:55OO1NNCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s5;s6;s11;s5;s1s2s5;s1s14;s13;s12;s4;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19081.inp" -scrdir="/scratch/" chk=000035783.chk nprocshared=8 mem=31GB #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 000035783 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 17 16 7 8 11 9 10 20 6 12 15 16 13 22 23 9 24 25 10 26 27 28 29 30 31 14 32 33 19 34 35 18 36 37 17 38 39 40 41 42 43 44 21 45 46 47 48 49 50 51 52 53 54 55 1.3662 1.431 1.2254 1.468 1.468 1.4615 1.468 1.4679 1.4616 1.5573 1.5558 1.5407 1.5361 1.5354 1.0984 1.0984 1.5326 1.0987 1.0952 1.5326 1.0944 1.0984 1.0986 1.0969 1.0969 1.0985 1.5253 1.098 1.0976 1.5253 1.0979 1.0978 1.5306 1.0958 1.095 1.5227 1.0973 1.0945 1.0955 1.0952 1.0949 1.0964 1.0956 1.5205 1.0948 1.0965 1.0934 1.0952 1.0939 1.0956 1.0957 1.096 1.0947 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 8 9 9 10 6 6 6 12 12 15 5 5 5 13 13 22 3 3 3 9 9 24 3 3 3 10 10 26 4 4 4 7 7 28 4 4 4 8 8 30 3 3 3 14 14 32 5 5 5 19 19 34 6 6 6 18 18 36 11 11 11 17 17 38 5 5 5 40 40 41 1 1 2 1 1 1 14 14 43 13 13 13 21 21 45 12 12 12 47 47 48 4 4 4 50 50 51 18 18 18 53 53 54 1 3 3 3 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 8 11 11 10 20 20 12 15 16 15 16 16 13 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 14 32 33 32 33 33 19 34 35 34 35 35 18 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 2 5 5 14 43 44 43 44 44 21 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 115.6784 110.4171 110.804 110.8025 110.446 110.7984 110.8087 107.9437 110.0668 109.7301 110.0487 109.5187 109.5113 115.4027 109.0014 109.2972 108.6051 108.1245 105.9989 110.8302 110.9755 110.8768 109.41 107.3641 107.2496 110.8495 109.6869 110.8509 108.2027 109.7656 107.3846 110.8547 110.9079 109.7169 109.6211 108.3257 107.3135 110.88 109.7967 110.8711 108.3186 109.5791 107.2935 110.3152 110.3855 111.7123 108.099 110.2443 105.9387 115.5072 109.2873 109.758 108.1041 107.7258 106.0285 111.0341 110.2876 110.1598 109.0175 108.8392 107.4146 111.5248 107.7265 111.8096 108.8838 109.9714 106.7426 111.1251 111.8314 111.856 107.9597 107.9595 105.8523 125.0466 110.6296 124.3237 108.8659 108.742 110.058 108.9017 111.7656 108.4523 111.4943 110.2937 109.6283 109.5122 108.8617 106.9319 111.7022 109.7162 111.6881 107.2551 108.6693 107.6282 110.523 110.5358 112.2497 106.6645 108.3274 108.3437 111.0312 110.9755 110.2546 108.3074 108.0819 108.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 20 20 20 9 9 9 20 20 20 9 9 9 10 10 10 12 12 12 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 6 6 6 12 12 12 16 16 16 6 6 12 12 15 15 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 13 45 45 45 46 46 46 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 18 18 18 18 18 18 18 18 18 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 2 5 14 43 44 9 24 25 9 24 25 10 26 27 10 26 27 14 32 33 14 32 33 7 28 29 7 28 29 8 30 31 8 30 31 50 51 52 50 51 52 13 22 23 13 22 23 13 22 23 19 34 35 19 34 35 19 34 35 40 41 42 40 41 42 40 41 42 1 2 1 2 1 2 18 36 37 18 36 37 18 36 37 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 17 38 39 17 38 39 17 38 39 47 48 49 47 48 49 47 48 49 21 45 46 21 45 46 21 45 46 1 43 44 1 43 44 1 43 44 53 54 55 53 54 55 53 54 55 -0.0122 -179.8867 -179.9937 -61.4748 57.1913 -56.8163 64.9639 -175.9507 -179.965 -58.1848 60.9006 56.773 176.1982 -65.3872 179.9226 -60.6522 57.7624 -78.5086 162.0869 44.4866 158.5656 39.1611 -78.4392 -56.7083 65.3108 -176.3085 -179.8812 -57.8621 60.5186 56.6685 176.3272 -65.2893 179.8354 -60.5059 57.8776 -177.4499 -59.5967 61.4916 59.5869 177.4402 -61.4716 176.8585 -60.6566 54.7747 -63.0138 59.4711 174.9024 57.5678 -179.9473 -64.516 -179.4326 58.4439 -57.4389 60.4283 -61.6952 -177.578 -60.0079 177.8686 61.9858 -59.4463 179.8308 61.2931 59.3998 -61.3231 -179.8608 179.8405 59.1176 -59.4202 58.9623 -120.9133 -59.3571 120.7673 179.8798 0.0042 -177.0219 -56.067 62.3326 60.2821 -178.763 -60.3634 -54.3121 66.6428 -174.9577 57.0278 -65.7402 177.4582 -65.6654 171.5667 54.765 178.2566 55.4886 -61.313 -56.9424 -177.482 65.7674 -177.2547 62.2056 -54.5449 65.8488 -54.6908 -171.4414 -59.1026 -178.5306 64.4906 61.6793 -57.7487 -174.7275 177.0492 57.6212 -59.3576 -65.1645 176.0346 56.7773 57.5889 -61.2119 179.5307 171.7608 52.96 -66.2974 -178.6437 59.4623 -58.0247 59.6562 -62.2379 -179.7248 -57.2209 -179.115 63.3981 -60.6378 -179.0563 61.1451 58.1018 -60.3166 179.8847 174.7331 56.3146 -63.484 60.2379 -60.2808 179.995 -177.4173 62.064 -57.6602 -60.8293 178.6521 58.9279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 330 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 55 55 55 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= 18915 NPrTT= 93208 LenC2= 16726 LenP2D= 51232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.75D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00230 0.00263 0.00341 0.00353 0.00416 0.00428 0.00492 0.00544 0.00647 0.00664 0.00875 0.00882 0.00928 0.01157 0.01543 0.01776 0.02586 0.02797 0.02901 0.03274 0.03380 0.03546 0.03680 0.03758 0.04118 0.04387 0.04592 0.04639 0.04710 0.04773 0.04818 0.04820 0.04876 0.04911 0.05149 0.05243 0.05409 0.05417 0.05446 0.05524 0.05539 0.05564 0.05617 0.05629 0.05681 0.05762 0.05826 0.06147 0.06171 0.07093 0.07533 0.07708 0.08344 0.08418 0.08481 0.08658 0.08825 0.08880 0.08987 0.09021 0.09043 0.09084 0.09458 0.09550 0.10499 0.11232 0.12216 0.12263 0.12446 0.12595 0.12662 0.12807 0.13232 0.13643 0.14315 0.15509 0.15760 0.15846 0.15976 0.15982 0.15999 0.16000 0.16001 0.16001 0.16004 0.16017 0.16048 0.16056 0.16186 0.16254 0.18171 0.18769 0.20328 0.21740 0.21881 0.21986 0.22373 0.23160 0.24056 0.24545 0.25117 0.25841 0.26722 0.27851 0.28104 0.28511 0.28732 0.29164 0.29295 0.29449 0.29903 0.30011 0.30444 0.31590 0.32465 0.33000 0.33747 0.33832 0.33845 0.33856 0.33858 0.33892 0.33911 0.33919 0.33938 0.33958 0.33967 0.34017 0.34032 0.34045 0.34085 0.34102 0.34123 0.34151 0.34166 0.34175 0.34183 0.34191 0.34218 0.34223 0.34243 0.34252 0.34275 0.34294 0.34302 0.34318 0.34362 0.34410 0.34449 0.34604 0.34910 0.35962 0.36216 0.37101 0.39203 0.50232 0.57120 0.91746 RFO step: Lambda=-1.38214066D-07. 1 2 3 0.00242279 0.00000179 0.00000000 0.00000060 0.00000011 0.00000011 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 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 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 2.64301 2.82585 2.36805 2.80452 2.80565 2.80275 2.79956 2.79883 2.78700 2.96224 2.96242 2.92315 2.90908 2.91958 2.09765 2.09348 2.90588 2.11636 2.08852 2.90518 2.09065 2.11553 2.11801 2.09091 2.09098 2.11951 2.92026 2.08984 2.11668 2.91645 2.09561 2.09058 2.92315 2.09663 2.09368 2.88706 2.09161 2.09304 2.08999 2.08355 2.08343 2.08822 2.08598 2.91726 2.09781 2.09657 2.08740 2.08917 2.08967 2.08809 2.08821 2.11652 2.09073 2.09158 2.08948 2.02674 1.92102 1.97872 1.96304 1.92803 1.96347 1.96383 1.88316 1.93758 1.89953 1.93610 1.90649 1.90046 2.02307 1.87282 1.88949 1.90791 1.89744 1.86713 1.92770 1.94039 1.90983 1.90021 1.90119 1.88359 1.92824 1.89547 1.94666 1.90954 1.89516 1.88814 1.92759 1.94630 1.89673 1.89644 1.91050 1.88562 1.92660 1.89803 1.94661 1.91027 1.89694 1.88471 1.97225 1.87935 1.94939 1.88681 1.90325 1.86878 2.01770 1.87137 1.88740 1.91082 1.90286 1.86798 1.96227 1.91411 1.92800 1.89983 1.89826 1.85822 1.97074 1.89869 1.93059 1.91349 1.88554 1.86166 1.91317 1.94468 1.94625 1.89715 1.89726 1.86373 2.13186 1.94325 2.20807 1.86474 1.89191 1.88969 1.96474 1.94140 1.90884 1.96838 1.90669 1.90745 1.91243 1.91273 1.85255 1.95814 1.92460 1.94344 1.87624 1.88164 1.87648 1.91399 1.91458 1.97790 1.88520 1.88491 1.88477 1.93607 1.93559 1.94744 1.87632 1.88181 1.88388 0.04148 -3.09433 3.10356 -1.05809 1.01096 -1.00795 1.10351 -3.10076 3.05944 -1.11229 0.96662 1.00911 3.10349 -1.10051 -3.04955 -0.95517 1.12402 -1.28059 2.92009 0.87308 2.80905 0.72655 -1.32046 -1.00416 1.10640 -3.10011 3.06839 -1.10423 0.97244 1.00441 3.10031 -1.10631 -3.06834 -0.97244 1.10413 -3.07759 -1.00985 1.09800 1.01429 3.08203 -1.09331 3.00229 -1.14376 0.86585 -1.15597 0.98116 2.99078 0.93549 3.07263 -1.20094 -3.08438 1.06262 -0.94621 1.07296 -1.06322 -3.07206 -1.02205 3.12496 1.11612 -1.06723 3.11526 1.03460 1.02646 -1.07423 3.12829 3.12505 1.02436 -1.05630 1.04191 -2.09360 -1.01015 2.13753 -3.12692 0.02076 3.12442 -1.04253 1.00035 1.00593 3.12217 -1.11813 -1.02654 1.08970 3.13258 1.00753 -1.13247 3.09519 -1.12767 3.01551 0.95999 3.10554 0.96553 -1.08998 -1.00882 -3.09733 1.13126 -3.09472 1.09995 -0.95464 1.13120 -0.95731 -3.01190 -1.03235 3.12244 1.08309 1.04584 -1.08255 -3.12191 3.07188 0.94348 -1.09587 -1.08325 3.10912 1.02757 1.03182 -1.05900 -3.14055 3.07000 0.97918 -1.10238 3.11712 0.98597 -1.03398 0.99273 -1.13842 3.12482 -1.02516 3.12687 1.10693 -1.14321 3.06516 0.91579 0.97683 -1.09798 3.03584 2.99919 0.92437 -1.22499 1.03265 -1.05111 3.13122 -3.12261 1.07681 -1.02405 -1.09646 3.10296 1.00210 0.00006 0.00003 0.00016 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 0.00007 -0.00005 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 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0.00005 0.00004 0.00005 0.00007 0.00006 0.00006 0.00007 -0.00003 0.00010 0.00002 -0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00000 0.00000 -0.00009 -0.00003 -0.00001 -0.00001 0.00003 0.00010 0.00017 -0.00010 -0.00026 0.00006 -0.00004 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00007 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00005 -0.00002 -0.00001 0.00006 0.00001 0.00001 0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00005 -0.00005 -0.00001 0.00009 0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00002 0.00008 0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00016 0.00013 0.00039 0.00041 0.00040 -0.00003 -0.00007 -0.00007 0.00010 0.00007 0.00006 0.00003 0.00009 0.00008 -0.00005 0.00001 0.00000 0.00019 0.00022 0.00026 0.00027 0.00030 0.00034 -0.00013 -0.00015 -0.00015 -0.00008 -0.00010 -0.00011 0.00011 0.00014 0.00014 0.00006 0.00009 0.00009 0.00001 0.00003 0.00002 0.00007 0.00009 0.00008 -0.00003 0.00001 0.00002 -0.00008 -0.00003 -0.00002 0.00017 0.00021 0.00022 -0.00020 -0.00015 -0.00011 -0.00027 -0.00022 -0.00019 -0.00011 -0.00007 -0.00003 0.00028 0.00031 0.00029 0.00031 0.00034 0.00033 -0.00004 -0.00001 -0.00002 -0.00005 -0.00008 -0.00004 -0.00007 0.00021 0.00017 0.00034 0.00033 0.00031 0.00029 0.00028 0.00025 0.00028 0.00027 0.00025 0.00008 0.00011 0.00006 0.00010 0.00014 0.00009 0.00007 0.00010 0.00005 -0.00005 -0.00003 -0.00009 -0.00007 -0.00005 -0.00011 -0.00009 -0.00007 -0.00013 -0.00024 -0.00025 -0.00021 -0.00030 -0.00031 -0.00027 -0.00028 -0.00030 -0.00025 -0.00017 -0.00015 -0.00019 -0.00023 -0.00022 -0.00026 -0.00017 -0.00016 -0.00020 -0.00014 -0.00018 -0.00012 -0.00013 -0.00017 -0.00011 -0.00010 -0.00014 -0.00008 0.00030 0.00024 0.00029 0.00029 0.00023 0.00028 0.00026 0.00020 0.00025 0.00006 0.00010 0.00007 0.00007 0.00011 0.00008 0.00005 0.00009 0.00006 0.00002 0.00022 0.00007 -0.00005 -0.00004 -0.00008 -0.00004 -0.00005 -0.00001 0.00024 -0.00028 0.00008 0.00007 0.00006 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00007 -0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00004 0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00009 0.00004 0.00023 0.00011 0.00008 0.00007 -0.00001 -0.00005 -0.00034 0.00009 0.00024 0.00007 0.00022 -0.00008 -0.00012 0.00002 -0.00004 -0.00003 0.00003 -0.00006 0.00001 0.00002 0.00004 -0.00003 0.00005 0.00005 0.00001 -0.00004 -0.00007 -0.00002 0.00008 -0.00002 0.00004 -0.00004 -0.00003 -0.00003 0.00009 0.00006 -0.00008 0.00004 -0.00009 -0.00003 -0.00004 0.00003 0.00010 0.00007 -0.00015 0.00000 0.00000 -0.00001 0.00006 0.00003 -0.00006 -0.00001 0.00002 0.00010 0.00004 -0.00007 -0.00003 -0.00007 0.00003 -0.00003 -0.00013 0.00006 0.00001 0.00006 0.00005 0.00003 -0.00005 -0.00008 0.00006 -0.00001 0.00006 0.00004 -0.00010 0.00010 0.00006 -0.00011 0.00001 -0.00008 0.00002 0.00005 -0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00005 -0.00009 0.00000 0.00004 -0.00001 0.00006 0.00007 -0.00003 0.00001 -0.00005 -0.00006 0.00000 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00018 0.00054 -0.00090 -0.00080 -0.00081 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0.00004 -0.00008 0.00010 -0.00009 -0.00001 0.00001 -0.00003 0.00009 0.00005 -0.00012 0.00000 0.00001 -0.00006 0.00000 0.00001 0.00003 0.00001 0.00006 0.00008 0.00005 -0.00009 -0.00003 -0.00008 0.00005 -0.00006 -0.00011 0.00008 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00006 0.00008 0.00001 0.00006 0.00000 -0.00006 0.00007 0.00012 -0.00010 0.00001 -0.00009 -0.00002 0.00008 -0.00005 -0.00005 0.00000 0.00005 -0.00004 -0.00002 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00006 -0.00003 0.00005 -0.00005 -0.00005 -0.00001 -0.00005 0.00007 -0.00003 0.00000 0.00001 0.00035 0.00068 -0.00052 -0.00039 -0.00040 0.00007 0.00003 -0.00005 -0.00022 -0.00025 -0.00033 -0.00012 -0.00004 -0.00003 0.00011 0.00019 0.00020 0.00018 0.00013 0.00010 -0.00008 -0.00012 -0.00016 0.00010 0.00006 0.00004 -0.00010 -0.00013 -0.00016 -0.00018 0.00000 -0.00004 0.00002 0.00020 0.00016 0.00001 0.00012 0.00007 -0.00021 -0.00009 -0.00014 -0.00031 -0.00015 -0.00027 -0.00028 -0.00012 -0.00024 -0.00020 -0.00004 -0.00016 0.00020 0.00023 0.00025 0.00014 0.00017 0.00019 0.00000 0.00003 0.00005 0.00003 0.00011 0.00012 0.00008 0.00016 0.00017 0.00013 0.00021 0.00022 0.00195 0.00230 0.00204 0.00238 0.00198 0.00233 -0.00022 -0.00024 -0.00026 -0.00034 -0.00036 -0.00039 -0.00030 -0.00032 -0.00035 -0.00008 -0.00005 -0.00002 -0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00002 0.00021 0.00007 0.00008 0.00012 -0.00002 -0.00001 0.00018 0.00004 0.00005 0.00028 0.00019 0.00025 0.00028 0.00019 0.00024 0.00025 0.00016 0.00021 0.00014 0.00011 0.00010 0.00007 0.00004 0.00003 0.00011 0.00007 0.00006 -0.00020 -0.00023 -0.00012 -0.00028 -0.00031 -0.00020 -0.00012 -0.00015 -0.00004 0.00025 0.00005 0.00013 0.00026 0.00006 0.00014 0.00035 0.00015 0.00023 0.00006 0.00013 0.00010 0.00006 0.00013 0.00010 0.00003 0.00010 0.00008 2.64309 2.82602 2.36816 2.80450 2.80566 2.80274 2.79958 2.79884 2.78705 2.96246 2.96224 2.92325 2.90910 2.91965 2.09766 2.09343 2.90584 2.11637 2.08852 2.90518 2.09065 2.11551 2.11801 2.09090 2.09099 2.11950 2.92020 2.08981 2.11670 2.91648 2.09560 2.09056 2.92315 2.09662 2.09365 2.88700 2.09155 2.09308 2.08999 2.08353 2.08336 2.08817 2.08596 2.91730 2.09781 2.09655 2.08738 2.08913 2.08967 2.08806 2.08819 2.11652 2.09070 2.09157 2.08946 2.02690 1.92110 1.97876 1.96317 1.92811 1.96353 1.96389 1.88317 1.93763 1.89936 1.93608 1.90646 1.90059 2.02325 1.87279 1.88936 1.90796 1.89739 1.86710 1.92770 1.94033 1.90981 1.90022 1.90129 1.88356 1.92828 1.89551 1.94666 1.90957 1.89506 1.88812 1.92763 1.94627 1.89675 1.89641 1.91052 1.88560 1.92664 1.89807 1.94653 1.91038 1.89685 1.88470 1.97225 1.87932 1.94948 1.88686 1.90313 1.86878 2.01771 1.87131 1.88741 1.91083 1.90289 1.86799 1.96233 1.91419 1.92805 1.89974 1.89824 1.85814 1.97079 1.89863 1.93048 1.91357 1.88555 1.86169 1.91319 1.94466 1.94622 1.89709 1.89734 1.86374 2.13192 1.94324 2.20801 1.86481 1.89203 1.88960 1.96475 1.94131 1.90882 1.96847 1.90664 1.90740 1.91243 1.91278 1.85251 1.95812 1.92463 1.94343 1.87626 1.88162 1.87648 1.91402 1.91464 1.97787 1.88525 1.88486 1.88472 1.93606 1.93554 1.94751 1.87629 1.88181 1.88389 0.04183 -3.09365 3.10304 -1.05848 1.01056 -1.00788 1.10354 -3.10081 3.05922 -1.11254 0.96630 1.00899 3.10345 -1.10054 -3.04944 -0.95498 1.12422 -1.28041 2.92023 0.87318 2.80897 0.72642 -1.32062 -1.00406 1.10647 -3.10007 3.06830 -1.10436 0.97228 1.00424 3.10030 -1.10635 -3.06831 -0.97225 1.10428 -3.07758 -1.00973 1.09807 1.01408 3.08193 -1.09345 3.00198 -1.14391 0.86558 -1.15626 0.98104 2.99054 0.93529 3.07259 -1.20110 -3.08418 1.06285 -0.94596 1.07310 -1.06306 -3.07187 -1.02205 3.12498 1.11617 -1.06720 3.11538 1.03473 1.02654 -1.07407 3.12846 3.12517 1.02457 -1.05608 1.04386 -2.09130 -1.00811 2.13992 -3.12494 0.02309 3.12420 -1.04277 1.00009 1.00559 3.12180 -1.11852 -1.02684 1.08937 3.13224 1.00745 -1.13252 3.09517 -1.12768 3.01553 0.96004 3.10550 0.96553 -1.08996 -1.00861 -3.09726 1.13134 -3.09460 1.09993 -0.95465 1.13138 -0.95727 -3.01186 -1.03207 3.12263 1.08333 1.04612 -1.08236 -3.12167 3.07212 0.94364 -1.09566 -1.08311 3.10922 1.02766 1.03189 -1.05896 -3.14052 3.07010 0.97925 -1.10231 3.11692 0.98574 -1.03410 0.99245 -1.13873 3.12462 -1.02528 3.12673 1.10689 -1.14296 3.06521 0.91592 0.97710 -1.09792 3.03598 2.99954 0.92452 -1.22476 1.03271 -1.05098 3.13132 -3.12255 1.07694 -1.02395 -1.09642 3.10307 1.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000016 0.009009 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.811467e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 17 16 7 8 11 9 10 20 6 12 15 16 13 22 23 9 24 25 10 26 27 28 29 30 31 14 32 33 19 34 35 18 36 37 17 38 39 40 41 42 43 44 21 45 46 47 48 49 50 51 52 53 54 55 1.3986 1.4954 1.2531 1.4841 1.4847 1.4832 1.4815 1.4811 1.4748 1.5676 1.5676 1.5469 1.5394 1.545 1.11 1.1078 1.5377 1.1199 1.1052 1.5374 1.1063 1.1195 1.1208 1.1065 1.1065 1.1216 1.5453 1.1059 1.1201 1.5433 1.1089 1.1063 1.5469 1.1095 1.1079 1.5278 1.1068 1.1076 1.106 1.1026 1.1025 1.105 1.1039 1.5437 1.1101 1.1095 1.1046 1.1055 1.1058 1.105 1.105 1.12 1.1064 1.1068 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 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 16 7 7 8 9 9 10 6 6 6 12 12 15 5 5 5 13 13 22 3 3 3 9 9 24 3 3 3 10 10 26 4 4 4 7 7 28 4 4 4 8 8 30 3 3 3 14 14 32 5 5 5 19 19 34 6 6 6 18 18 36 11 11 11 17 17 38 5 5 5 40 40 41 1 1 2 1 1 1 14 14 43 13 13 13 21 21 45 12 12 12 47 47 48 4 4 4 50 50 51 18 18 18 53 53 54 1 3 3 3 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 8 11 11 10 20 20 12 15 16 15 16 16 13 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 14 32 33 32 33 33 19 34 35 34 35 35 18 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 2 5 5 14 43 44 43 44 44 21 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 116.1235 110.0662 113.3722 112.4736 110.4681 112.4983 112.5189 107.8969 111.0154 108.8348 110.9301 109.2336 108.8885 115.9135 107.3046 108.2599 109.3152 108.7151 106.9787 110.4491 111.1763 109.4253 108.8742 108.9304 107.9217 110.4798 108.6023 111.5353 109.4087 108.5846 108.1823 110.443 111.5147 108.6746 108.6581 109.4635 108.038 110.3861 108.7491 111.5324 109.4506 108.6866 107.9862 113.0014 107.6789 111.6916 108.1064 109.0481 107.0733 115.606 107.2219 108.1403 109.4817 109.0258 107.0274 112.4296 109.6707 110.4665 108.8521 108.7624 106.4681 112.9152 108.787 110.6147 109.6349 108.0336 106.6652 109.6168 111.422 111.5117 108.6987 108.7052 106.7841 122.1464 111.3398 126.5128 106.8415 108.3986 108.2713 112.5711 111.234 109.3687 112.7801 109.2452 109.2887 109.5739 109.5914 106.1436 112.1931 110.2713 111.3511 107.5008 107.8101 107.5145 109.6635 109.6976 113.3253 108.0141 107.9975 107.9896 110.9285 110.9011 111.5801 107.5052 107.82 107.9385 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 16 16 16 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 20 20 20 9 9 9 20 20 20 9 9 9 10 10 10 12 12 12 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 6 6 6 12 12 12 16 16 16 6 6 12 12 15 15 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 13 13 13 45 45 45 46 46 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 18 18 18 18 18 18 18 18 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 2 5 14 43 44 9 24 25 9 24 25 10 26 27 10 26 27 14 32 33 14 32 33 7 28 29 7 28 29 8 30 31 8 30 31 50 51 52 50 51 52 13 22 23 13 22 23 13 22 23 19 34 35 19 34 35 19 34 35 40 41 42 40 41 42 40 41 42 1 2 1 2 1 2 18 36 37 18 36 37 18 36 37 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 17 38 39 17 38 39 17 38 39 47 48 49 47 48 49 47 48 49 21 45 46 21 45 46 21 45 46 1 43 44 1 43 44 1 43 44 53 54 55 53 54 55 53 54 2.3769 -177.2918 177.8207 -60.6239 57.9238 -57.7512 63.2262 -177.6607 175.293 -63.7296 55.3835 57.8176 177.8167 -63.0545 -174.7261 -54.727 64.4018 -73.3726 167.3089 50.0238 160.9466 41.6281 -75.6569 -57.534 63.3923 -177.6233 175.806 -63.2677 55.7167 57.5487 177.6344 -63.3867 -175.8027 -55.717 63.2619 -176.3328 -57.8601 62.9107 58.1144 176.5871 -62.6421 172.0184 -65.5328 49.6098 -66.2323 56.2165 171.3591 53.5998 176.0486 -68.8089 -176.722 60.8839 -54.2139 61.4759 -60.9182 -176.016 -58.559 179.0469 63.9491 -61.148 178.4915 59.2783 58.8117 -61.5488 179.238 179.052 58.6915 -60.5217 59.6968 -119.9542 -57.8773 122.4717 -179.1596 1.1894 179.0159 -59.7327 57.3161 57.6355 178.8869 -64.0643 -58.8164 62.435 179.4838 57.7275 -64.8858 177.3416 -64.6109 172.7758 55.0032 177.9344 55.3211 -62.4515 -57.8012 -177.464 64.8166 -177.3144 63.0228 -54.6967 64.8128 -54.85 -172.5694 -59.1492 178.9029 62.0563 59.9223 -62.0256 -178.8722 176.0056 54.0577 -62.7889 -62.0655 178.1394 58.8752 59.1189 -60.6762 -179.9404 175.8978 56.1028 -63.1615 178.5978 56.4917 -59.2427 56.8794 -65.2266 179.0389 -58.7374 179.1566 63.4222 -65.5012 175.6206 52.4711 55.9685 -62.9097 173.9408 171.8408 52.9626 -70.1869 59.1667 -60.2243 179.4054 -178.9124 61.6966 -58.6738 -62.8223 177.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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0.00001 -0.00004 -0.00006 0.00039 0.00100 -0.00051 0.00060 0.00302 0.00040 0.00015 0.00040 0.00006 0.00175 0.00069 -0.00516 -0.00006 0.00125 0.00015 0.00489 0.00381 0.01177 0.00109 -0.00549 -0.00407 -0.00732 0.00935 -0.01860 -0.00168 -0.01675 -0.00055 0.00101 0.00099 -0.00452 0.00793 0.00305 -0.00695 -0.01060 -0.00120 -0.01083 -0.00810 0.00233 -0.01239 -0.01295 -0.07767 0.06314 -0.03876 0.02026 -0.04007 0.01930 0.00922 -0.02499 -0.00544 -0.06441 0.00340 0.02591 -0.02486 0.01878 0.03405 -0.10591 0.02479 0.02012 -0.02110 0.04744 0.01410 0.00528 0.00964 -0.01166 -0.10678 0.01690 0.00791 0.00087 -0.00659 0.00050 -0.08593 -0.12179 -0.00600 0.12561 0.03016 -0.02682 0.23207 -0.24368 -0.17169 0.16271 0.02244 -0.14026 -0.40812 -0.12204 -0.58263 0.21579 0.49460 0.27486 0.04656 -0.35118 -0.48694 0.64063 -0.38538 0.02036 -0.18162 0.26924 0.17260 0.08395 0.28234 0.06480 -0.01882 -0.09277 -0.01861 -0.02552 0.23936 0.14157 -0.27996 -0.09272 0.11783 0.22182 0.45748 0.26267 0.65275 -1.13625 0.39510 -0.52305 -0.09812 0.10977 -0.33283 0.21006 0.20776 -0.13348 -0.27534 -0.33717 -0.18625 -0.27443 0.14252 0.13022 0.24093 -0.00470 0.28351 -0.11221 0.11457 0.46802 0.15833 0.55467 -0.10312 -0.20823 -0.12767 -0.69930 -0.53495 -0.27755 0.11616 -0.14431 -0.32023 -0.57678 0.30099 0.13140 -0.06239 -0.69052 0.10778 0.12925 -0.21103 -0.52536 0.11197 -0.34736 0.08205 0.34066 -0.12551 -0.05315 0.17728 -0.09842 -0.21714 0.17436 -0.42255 -0.32563 -0.04515 -0.34605 -0.05174 -0.21015 0.02064 -0.44637 -0.12779 -0.13408 0.03814 -0.02081 -0.04064 -0.80578 -0.11317 0.22753 -0.52689 0.23053 -0.01170 0.15775 0.52956 -0.01755 0.58532 0.27200 0.16463 -0.79735 0.06061 -0.13761 -0.20585 -0.13669 0.04905 -0.56039 -0.39257 0.18394 -0.21016 0.70022 -0.22188 -0.00657 0.07211 0.02807 -0.64146 -0.11997 0.13513 -0.43374 -0.08353 -0.05353 0.94605 -0.08499 -0.16846 -0.63885 -0.50821 -1.04829 1.00673 -0.25173 0.13321 0.25571 -0.86126 1.25175 0.37955 -0.25895 0.43260 0.07918 -0.42585 0.06551 0.15422 0.17776 0.09164 -0.00673 0.11093 0.04496 -0.16838 0.15457 0.27031 0.01207 -0.01617 0.11505 -0.06220 0.10474 0.08095 -0.05833 0.00767 0.00827 0.05738 0.02057 -0.00298 -0.00866 -0.00263 -0.02731 -0.06908 -0.00999 0.02655 0.05728 -0.04076 -0.04279 -0.02710 0.01960 0.01091 0.00013 0.01189 -0.00188 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 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 H 1S 2S 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 1 0.9251 0.1504 -1.8977 2.1165 -130.2024 -123.9591 -138.4707 3.4371 10.1335 -1.1888 0.6750 6.9183 -7.5933 3.4371 10.1335 -1.1888 -17.7242 37.2344 -14.7635 7.7229 0.2961 15.7279 15.4322 3.7978 0.5053 5.2609 -7515.2476 -2797.1005 -853.5013 37.8748 162.4708 41.7275 30.8576 -2.7766 -7.3604 -1678.2700 -1434.5616 -603.9744 0.7568 -14.6231 20.1633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:21,19,15,20,18,12,13,14,6,11,9,10,7,8,17,16,5,4,3,2,1/E:(11,12)(13,14)/CRV:16.3,20.1/rA:55OO1NNCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s5;s6;s11;s5;s1s2s5;s1s14;s13;s12;s4;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4267680 0.1624569 0.1330753 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= 266 266 266 266 266 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 18915 NPrTT= 93208 LenC2= 16635 LenP2D= 50785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.00D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -926.345707158548 -926.538709958501 -0.193002799953 -926.742024847862 -0.203314889361 -925.295379255113 1.446645592750 -926.702415544813 -1.407036289700 -926.881025386890 -0.178609842078 -926.881202852707 -0.000177465817 -926.881668335694 -0.000465482986 -926.881694953241 -0.000026617548 -926.881624136832 0.000070816409 -926.881624644297 -0.000000507465 -926.881624656860 -0.000000012563 -926.881625020980 -0.000000364120 -926.881625074565 -0.000000053586 -926.881625076094 -0.000000001528 -926.881625076180 -0.000000000086 -926.881625076175 0.000000000005 -926.881625076 17 9.232842452144e+02 -5.932214338645e+03 2.194808928608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115455. IVT= 254404 IEndB= 254404 NGot= 4160749568 MDV= 3408492794 LenX= 3408492794 LenY= 3408415069 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.63962500e-01 5.91587031e-02 -7.46622640e-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 8 8 7 7 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 -0.003566402 -0.005724272 -0.018407587 0.006584426 0.010425935 0.039370005 -0.001429252 -0.004420553 0.000284492 0.005726583 -0.000382477 -0.004612956 -0.006051313 -0.006271908 -0.005717618 0.003351679 0.002596545 0.003619885 0.004631699 -0.003902738 0.012879606 0.003240271 -0.007296652 0.009197875 0.000612454 0.005871991 -0.009559583 -0.000562624 0.002661783 -0.011944720 -0.008210462 0.002434673 0.004175414 0.001654674 0.003099709 -0.002418454 -0.003721495 0.002396608 -0.008447413 -0.008296993 -0.002802080 -0.006759870 0.001272229 0.001810948 0.004531030 -0.022608209 -0.024563487 -0.028375617 0.017908226 0.026610701 0.010390829 -0.002273839 -0.001501312 0.005483617 -0.002685411 0.001159396 -0.000140495 0.008843948 -0.000755194 -0.006666765 0.004491447 -0.003993419 -0.002436277 -0.006648832 -0.003084689 -0.001922099 0.002635559 0.005042228 -0.003789427 0.007583828 0.001967749 -0.010639010 -0.004595471 0.005481488 0.002200702 -0.007631691 -0.001997432 -0.000533052 0.008026980 -0.000043633 -0.010812711 -0.007936861 -0.000511154 0.011633082 0.006569769 0.001680035 0.000501749 0.003811244 -0.005125809 -0.002329949 -0.009035621 -0.002387930 0.011072224 -0.002577442 -0.005464366 0.000753385 0.007284690 0.006543087 -0.009957414 -0.002296809 -0.007427075 -0.002089531 0.006527166 0.000249078 -0.003059345 0.004770012 0.004649082 0.004933489 -0.002896649 -0.004028546 0.006010411 -0.004660378 0.005196383 -0.003182012 0.003952523 0.003606213 0.004791845 -0.003250944 -0.003401506 -0.005492737 -0.002316151 0.004228365 0.002199765 0.003686732 -0.002550221 0.002945198 -0.003720712 0.003978541 0.006442864 0.003782591 -0.003068072 0.001991221 0.003366523 0.005451363 -0.006405504 -0.005507677 -0.003082917 -0.005405053 -0.004723200 -0.001256134 0.005497204 -0.003407882 0.004371989 -0.004319108 0.003214663 0.005007598 0.004828430 0.000121365 -0.005677386 -0.003015334 0.004373920 0.004550730 0.001439745 -0.005032423 -0.003835555 0.013664381 -0.002778012 -0.004051152 0.005224136 0.005093659 0.003465117 0.004824788 0.005303897 -0.005929661 -0.002447729 0.039370005 0.007477846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -926.896012844974 -926.896055658765 -0.000042813790 -926.895999280050 0.000056378715 -926.895997291884 0.000001988165 -926.896000205451 -0.000002913567 -926.896000261642 -0.000000056191 -926.896000337758 -0.000000076116 -926.896000348491 -0.000000010733 -926.896000348560 -0.000000000069 -926.896000348582 -0.000000000022 -926.896000349 10 9.220584229546e+02 -5.879632511789e+03 2.169382192604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115455. IVT= 254404 IEndB= 254404 NGot= 4160749568 MDV= 3408492794 LenX= 3408492794 LenY= 3408415069 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792756 -18.747855 -13.986837 -13.985762 -10.011877 -9.942243 -9.919946 -9.917184 -9.915173 -9.914781 -9.914428 -9.913964 -9.907864 -9.900256 -9.892328 -9.890685 -9.888916 -9.884107 -9.878908 -9.878902 -9.875311 -0.994136 -0.916084 -0.855050 -0.818125 -0.751174 -0.712510 -0.705468 -0.686585 -0.662355 -0.656041 -0.631192 -0.616208 -0.588491 -0.576581 -0.567560 -0.547828 -0.543171 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 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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 H 1S|2S|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 1.13239 0.85927 0.94674 0.91212 1.09100 1.14142 1.18494 0.29166 0.33865 0.39009 1.13252 0.85915 0.97502 0.85783 1.17991 1.14182 1.05693 0.41075 0.40162 0.21884 1.15940 0.83089 0.83002 0.75760 0.97005 0.91532 1.12372 0.13720 0.06457 0.30977 1.15941 0.83090 0.83411 0.73281 0.97361 0.91249 1.12289 0.12586 0.06392 0.30816 1.17438 0.81387 0.72390 0.54918 0.85369 0.85342 0.86680 -0.01189 -0.00806 -0.05483 1.17432 0.81412 0.72256 0.65840 0.88868 0.88242 0.87644 0.11100 0.12323 0.15030 1.17432 0.81416 0.73170 0.62776 0.83789 0.88459 0.91217 0.07415 0.13760 0.15253 1.17433 0.81412 0.73165 0.63029 0.92271 0.81996 0.88828 0.15917 0.06548 0.15101 1.17434 0.81417 0.73184 0.62974 0.91963 0.82267 0.88774 0.17273 0.07428 0.15726 1.17434 0.81416 0.73178 0.63167 0.83858 0.88286 0.90838 0.09397 0.14161 0.15916 1.17434 0.81420 0.73245 0.62213 0.86879 0.89477 0.86343 0.11599 0.10351 0.13172 1.17432 0.81418 0.72357 0.63977 0.89331 0.88094 0.87285 0.13776 0.09486 0.15498 1.17429 0.81419 0.72197 0.63511 0.88651 0.88957 0.88344 0.11717 0.11554 0.14103 1.17427 0.81416 0.72510 0.63485 0.89627 0.89121 0.88236 0.15480 0.15487 0.12315 1.17423 0.81426 0.72195 0.72590 0.89902 0.91047 0.90305 0.21084 0.22695 0.17698 1.17468 0.81377 0.80294 0.30359 0.79473 0.78135 0.84484 0.11715 0.13163 0.05200 1.17443 0.81414 0.74895 0.61604 0.81367 0.86146 0.90239 0.09215 0.11836 0.10459 1.17431 0.81426 0.72328 0.61580 0.88289 0.88506 0.88048 0.11264 0.12204 0.14338 1.17424 0.81433 0.72210 0.70389 0.90622 0.88914 0.91235 0.21277 0.18383 0.20859 1.17430 0.81432 0.73522 0.68236 0.87945 0.90839 0.88734 0.16128 0.19238 0.18003 1.17426 0.81433 0.72346 0.69650 0.89300 0.90498 0.90261 0.18538 0.20780 0.20506 0.51288 0.29394 0.51246 0.28674 0.50936 0.30144 0.51751 0.28430 0.51633 0.27349 0.50981 0.30084 0.50899 0.30507 0.51528 0.27943 0.51509 0.27949 0.50882 0.30952 0.51399 0.26832 0.51239 0.29920 0.51371 0.28825 0.51299 0.26831 0.51370 0.27410 0.51457 0.28506 0.51054 0.27056 0.51264 0.28582 0.51093 0.28697 0.51081 0.25587 0.51101 0.25758 0.51383 0.26587 0.50872 0.24341 0.51443 0.29977 0.51408 0.28826 0.51197 0.26515 0.51069 0.27561 0.51145 0.25918 0.51311 0.26445 0.51314 0.26502 0.50869 0.30258 0.51073 0.27652 0.51220 0.26659 0.51145 0.27464 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 O O N N 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 -0.288280 -0.234390 -0.098553 -0.064153 0.239557 -0.401459 -0.346879 -0.357014 -0.384405 -0.376496 -0.321313 -0.386546 -0.378817 -0.451042 -0.763628 0.183317 -0.246178 -0.354137 -0.727453 -0.615081 -0.707386 0.193178 0.200800 0.189202 0.198191 0.210175 0.189355 0.185933 0.205287 0.205420 0.181661 0.217698 0.188412 0.198036 0.218694 0.212199 0.200373 0.218901 0.201543 0.202094 0.233328 0.231411 0.220298 0.247864 0.185799 0.197653 0.222879 0.213699 0.229369 0.222437 0.221841 0.188733 0.212750 0.221212 0.213909 0.00000 3.66798214e-01 3.92215988e-02 -7.52368688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9323 0.0997 -1.9123 2.1298 -129.4172 -124.1094 -138.8134 2.9822 9.7660 -0.8846 1.3628 6.6706 -8.0334 2.9822 9.7660 -0.8846 -17.0299 38.1678 -14.9257 8.7981 -1.9112 14.7304 17.4453 4.2688 1.8841 5.9616 -7874.4462 -2767.2375 -891.8830 37.4946 147.0233 50.0350 18.5406 -13.7279 -19.1294 -1740.4302 -1503.4152 -604.3906 4.5426 -18.3022 25.9891 0 -926.8960003 6.402E-9 2.436E-5 1.0131887,4.9594393,-5.972628,2.2171624,7.2608109,-0.6576571 C01 [X(C17H34N2O2)] 0.3667982 0.0392216 -0.7523687 @ -0.000003359 0.000021200 -0.000015403 0.000002599 0.000007037 0.000162124 0.000014343 -0.000004304 -0.000012164 -0.000022019 0.000008242 0.000000400 -0.000031333 0.000025968 -0.000015769 0.000041008 -0.000029933 -0.000029303 0.000015936 0.000000033 0.000047380 -0.000014737 -0.000017460 0.000018904 -0.000005359 0.000037433 -0.000010322 -0.000012351 -0.000019995 -0.000045260 -0.000030548 0.000025564 0.000009658 0.000037655 0.000010287 0.000023042 -0.000016399 -0.000003003 -0.000026644 -0.000037656 -0.000021602 -0.000002769 -0.000032739 -0.000034335 0.000038390 -0.000038852 -0.000035730 -0.000160870 0.000013886 0.000040558 -0.000022770 0.000012423 -0.000005946 0.000024928 -0.000022860 0.000014678 -0.000010483 0.000061756 -0.000019725 -0.000001867 0.000019243 -0.000030310 -0.000013847 -0.000002224 0.000003434 -0.000010283 -0.000016376 -0.000005743 0.000022827 -0.000003972 -0.000000955 0.000001057 -0.000007800 0.000003545 -0.000008855 0.000002138 0.000003043 -0.000005476 0.000003154 -0.000006011 0.000011819 0.000000568 -0.000002621 -0.000002435 -0.000004812 -0.000006776 0.000006841 0.000004511 -0.000006292 0.000009066 0.000001461 0.000006823 -0.000004208 0.000016188 0.000002916 0.000006762 -0.000005061 0.000012746 -0.000002475 0.000005272 -0.000005605 0.000006070 0.000002517 -0.000012011 0.000003569 0.000006442 -0.000012312 0.000006726 0.000017879 0.000006091 -0.000010517 0.000023171 -0.000009517 0.000008964 0.000020133 0.000004190 0.000007819 -0.000003026 0.000008768 -0.000005596 -0.000000592 -0.000003536 -0.000015127 -0.000015266 0.000025474 -0.000018534 0.000022166 -0.000004826 -0.000000112 -0.000001433 0.000007924 -0.000000303 -0.000007749 0.000001953 -0.000005705 0.000000347 0.000014169 -0.000003164 0.000009805 0.000000723 -0.000001043 0.000011748 -0.000005902 0.000012189 -0.000007118 0.000000186 0.000006095 -0.000011258 0.000005741 0.000013102 -0.000012847 -0.000006926 0.000009626 -0.000001871 -0.000003214 0.000004105 0.000006582 0.000008393 -0.000011704 -0.000004011 0.000001896 0.000002988 0.000000700 0.000005577 0.000008560 264.1940999999998 AuxInfo=1/0/N:21,19,15,20,18,12,13,14,6,11,9,10,7,8,17,16,5,4,3,2,1/E:(11,12)(13,14)/CRV:16.3,20.1/rA:55OO1NNCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s5;s6;s11;s5;s1s2s5;s1s14;s13;s12;s4;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000035783 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C17H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,19,15,20,18,12,13,14,6,11,9,10,7,8,17,16,5,4,3,2,1/E:(11,12)(13,14)/CRV:16.3,20.1/rA:55OO1NNCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s5;s6;s11;s5;s1s2s5;s1s14;s13;s12;s4;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30717.inp" -scrdir="/scratch/" chk=000035783-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 000035783 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000034 0.068856 0.023349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.819099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1861.2958972345 278 640 278 83 83 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 55 55 55 1.00e+00 60 F C17H34N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,19,15,20,18,12,13,14,6,11,9,10,7,8,17,16,5,4,3,2,1/E:(11,12)(13,14)/CRV:16.3,20.1/rA:55OO1NNCCCCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s4s7;s4s8;s3;s5;s6;s11;s5;s1s2s5;s1s14;s13;s12;s4;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4267680 0.1624569 0.1330753 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= 18915 NPrTT= 93208 LenC2= 16635 LenP2D= 50785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.00D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -926.389553981130 -926.568319834045 -0.178765852914 -926.720849982358 -0.152530148313 -925.372333403581 1.348516578777 -926.745341899072 -1.373008495492 -926.893667402058 -0.148325502986 -926.895027764185 -0.001360362127 -926.895941538863 -0.000913774678 -926.896023722024 -0.000082183161 -926.895986425706 0.000037296318 -926.895988020298 -0.000001594592 -926.895982851283 0.000005169015 -926.895991096545 -0.000008245263 -926.895991363632 -0.000000267087 -926.895991368352 -0.000000004720 -926.895991368401 -0.000000000049 -926.895991368458 -0.000000000057 -926.895991368 17 9.220585162424e+02 -5.879632633972e+03 2.169382229126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254320 IEndB= 254320 NGot= 402653184 MDV= 402493067 LenX= 402493067 LenY= 402415342 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652352 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= 770000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.91D+02 4.43D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 8.51D+01 3.63D+00. 165 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 8.27D-02 3.06D-02. 165 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.02D-05 2.58D-04. 66 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.65D-09 2.70D-06. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 8.83D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.89D-15 Solved reduced A of dimension 729 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.196 -3.872 205.221 -4.067 0.954 174.095 313.950 10.572 310.945 0.217 -1.016 324.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9212S Thu May 4 11:12:14 2017 -18.79276 -18.74785 -13.98683 -13.98576 -10.01188 -9.94224 -9.91994 -9.91718 -9.91517 -9.91478 -9.91443 -9.91397 -9.90786 -9.90026 -9.89232 -9.89068 -9.88892 -9.88411 -9.87891 -9.87890 -9.87531 -0.99414 -0.91608 -0.85505 -0.81812 -0.75117 -0.71251 -0.70547 -0.68659 -0.66235 -0.65604 -0.63119 -0.61621 -0.58849 -0.57658 -0.56756 -0.54783 -0.54317 -0.51547 -0.51084 -0.48668 -0.47982 -0.44246 -0.43136 -0.42709 -0.41608 -0.41158 -0.40756 -0.40676 -0.40492 -0.39907 -0.38584 -0.38233 -0.37629 -0.37365 -0.36780 -0.36262 -0.34866 -0.34475 -0.34220 -0.34062 -0.33024 -0.32735 -0.32586 -0.32213 -0.31680 -0.31156 -0.30505 -0.30266 -0.30242 -0.29925 -0.29355 -0.28985 -0.28636 -0.28369 -0.28233 -0.27459 -0.26789 -0.26128 -0.24438 -0.21181 -0.16448 -0.16056 -0.03521 0.04562 0.06088 0.07475 0.07671 0.08431 0.09007 0.09762 0.10086 0.10504 0.10949 0.11917 0.11960 0.12380 0.12595 0.12973 0.13149 0.13435 0.13815 0.13992 0.14520 0.14813 0.15408 0.15588 0.15897 0.16139 0.16172 0.16644 0.17082 0.17183 0.17560 0.17945 0.18338 0.18637 0.18912 0.19060 0.19217 0.19899 0.20111 0.20278 0.20601 0.20767 0.21069 0.21153 0.21586 0.21983 0.22674 0.22785 0.23267 0.24088 0.24214 0.24689 0.24862 0.25784 0.26016 0.26604 0.26852 0.28186 0.28292 0.28735 0.29248 0.30489 0.30746 0.31428 0.31614 0.32352 0.32923 0.33873 0.34541 0.34802 0.35306 0.36118 0.36837 0.37251 0.38125 0.38254 0.38957 0.39580 0.39686 0.40420 0.40735 0.41085 0.42106 0.42711 0.42856 0.44013 0.44643 0.45586 0.46207 0.47585 0.48148 0.49347 0.49936 0.50022 0.51110 0.51533 0.52963 0.53790 0.54998 0.56220 0.57288 0.57443 0.58691 0.59906 0.63387 0.65627 0.65755 0.69999 0.72207 0.72716 0.75076 0.78262 0.80186 0.81877 0.83332 0.84644 0.85820 0.87359 0.88234 0.89862 0.90546 0.91543 0.92750 0.93839 0.94230 0.95121 0.95879 0.96478 0.97624 0.98702 0.99981 1.01462 1.02163 1.03264 1.04040 1.05011 1.05689 1.06788 1.08157 1.08349 1.09083 1.09666 1.10493 1.11354 1.11956 1.12722 1.13640 1.14331 1.15598 1.16080 1.17178 1.18400 1.18834 1.19510 1.21191 1.22010 1.22704 1.23404 1.24990 1.26571 1.27077 1.29739 1.32027 1.34472 1.36595 1.38105 1.39688 1.41458 1.51451 1.52315 1.53497 1.59373 1.73807 1.80472 22.43291 22.48255 22.52571 22.54758 22.57675 22.57942 22.59248 22.60533 22.62112 22.63509 22.64002 22.66562 22.66840 22.67618 22.68473 22.69309 22.71491 31.53747 31.54735 41.54118 41.58317 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 O O N N 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 -0.288313 -0.234397 -0.098526 -0.064125 0.239737 -0.401549 -0.346824 -0.357090 -0.384506 -0.376473 -0.321362 -0.386586 -0.378793 -0.451051 -0.763620 0.183325 -0.246159 -0.354147 -0.727425 -0.615085 -0.707374 0.193186 0.200809 0.189200 0.198180 0.210181 0.189387 0.185965 0.205301 0.205414 0.181661 0.217699 0.188425 0.198031 0.218675 0.212189 0.200378 0.218904 0.201554 0.202080 0.233319 0.231405 0.220300 0.247858 0.185801 0.197653 0.222865 0.213691 0.229355 0.222441 0.221839 0.188737 0.212748 0.221204 0.213909 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 O O N N C C C C C C C C C C C C C C C C C -0.288313 -0.234397 -0.098526 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2686 20.4434 40.1432 47.9573 57.2013 62.6683 69.4767 88.1512 92.1994 97.5838 110.2348 132.8479 158.1705 178.3706 201.0336 215.9031 221.7475 228.7130 238.3905 244.8967 255.5997 270.3195 285.9899 292.5706 294.4001 319.4565 327.6254 329.5767 347.4874 365.0240 400.7593 410.5585 435.3522 472.1664 487.5883 490.5316 527.8128 569.2325 596.4652 714.8721 726.2123 730.6453 755.2178 772.7384 779.7271 791.5592 801.5371 848.4171 858.4203 871.7806 897.4004 902.8229 918.4545 920.9396 930.5051 983.0531 1001.2927 1009.3528 1012.2954 1026.3776 1030.8102 1050.0945 1054.9995 1059.1364 1070.7380 1084.8427 1085.6446 1087.1025 1101.6168 1103.1699 1110.0983 1126.0982 1142.0597 1148.3429 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