Gaussian 09 GINC-KIMIK2029 CBGUSER 000229122 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,10,11,17,16,15,14,13,12,9,8,7,4,5,6,3,1,2/E:(2,3)(13,14)(17,18)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s8;s3;s3;s9;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28345.inp" -scrdir="/scratch/" chk=000229122.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229122 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 6 5 6 4 5 10 11 19 20 21 22 7 23 8 24 25 9 26 27 12 28 29 30 31 32 33 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 48 49 50 1.4417 1.4378 1.4417 1.4378 1.5499 1.5499 1.5318 1.5335 1.1023 1.104 1.104 1.1023 1.5253 1.1053 1.5304 1.1123 1.1123 1.5349 1.1079 1.1079 1.5346 1.1074 1.1074 1.0937 1.0937 1.1022 1.0947 1.0963 1.0963 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5345 1.1071 1.1071 1.5352 1.1069 1.1069 1.5272 1.1076 1.1076 1.0959 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 10 1 1 1 3 3 19 2 2 2 3 3 21 1 1 1 2 2 7 6 6 6 8 8 24 7 7 7 9 9 26 8 8 8 12 12 28 3 3 3 30 30 31 3 3 3 33 33 34 9 9 9 13 13 36 12 12 12 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 46 17 17 17 48 48 49 1 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 5 10 11 10 11 11 3 19 20 19 20 20 3 21 22 21 22 22 2 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 114.1939 114.195 107.525 109.7307 109.4903 109.7307 109.4902 110.8108 110.6563 108.9191 102.2123 112.3318 112.5043 109.7139 110.6583 102.2123 108.919 112.5034 112.3313 109.7133 108.9509 105.4937 109.7159 105.4933 109.7146 117.1389 112.1392 108.7431 108.7435 110.8435 110.8431 105.2667 111.1283 109.934 109.9347 109.7625 109.7625 106.1985 111.374 109.8702 109.8703 109.8981 109.8978 105.7792 112.0713 112.0713 109.6109 107.8182 107.5312 107.5313 112.3998 111.261 111.2611 107.4373 107.4373 106.7664 111.3863 109.8977 109.8977 109.8444 109.8445 105.8199 111.4342 109.8745 109.8743 109.8647 109.8659 105.7719 111.4371 109.8793 109.8781 109.8522 109.8524 105.7869 111.4407 109.8592 109.8594 109.8738 109.8732 105.7792 111.4933 109.9585 109.9576 109.7806 109.7808 105.7081 111.7228 109.8529 109.853 109.707 109.7077 105.8271 111.603 111.6038 111.1865 107.3679 107.4262 107.4253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 1 1 1 2 2 2 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 19 20 2 7 23 3 21 22 1 7 23 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 12 28 29 12 28 29 12 28 29 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 50 -57.5388 66.4119 -177.5464 58.3459 171.1927 -61.7819 57.5332 177.5407 -66.4183 -58.3428 -171.1899 61.7858 52.0805 -69.889 165.7144 -67.2186 170.8119 46.4153 170.9565 48.987 -75.4095 -52.0783 -165.713 69.8922 67.2209 -46.4139 -170.8087 -170.9544 75.4109 -48.9839 -60.3425 178.2771 58.9672 -178.2789 60.3408 -58.9692 60.6894 -60.691 179.9991 -58.8248 -179.3662 61.7167 58.8276 -61.7138 179.3691 -179.9986 59.46 -59.4571 122.3691 -114.6946 -0.5669 -122.3819 0.5544 114.6821 -0.0074 122.9289 -122.9434 -179.9996 -58.2815 58.282 58.2582 179.9762 -63.4602 -58.2571 63.4609 -179.9755 179.9955 -57.9946 57.9857 58.1775 -179.8126 -63.8322 -58.1857 63.8242 179.8046 179.9986 58.0294 -58.0321 58.0048 -63.9644 179.9741 -58.0077 -179.9768 63.9616 179.9939 57.9828 -57.9936 -58.0061 179.9829 64.0064 57.9939 -64.0172 -179.9936 179.979 57.9786 -58.0211 -58.0042 179.9953 63.9957 57.9617 -64.0388 179.9616 179.997 57.9805 -57.9873 -57.9868 179.9967 64.0289 57.9823 -64.0342 179.998 -179.9898 -57.9877 58.0084 -57.9817 64.0204 -179.9835 58.0025 -179.9954 -63.9993 179.9934 58.0031 -58.0154 57.8886 -64.1017 179.8799 -57.9027 -179.8931 64.0885 -60.1052 60.0357 179.9649 61.969 -177.8901 -57.9609 177.8201 -62.039 57.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 300 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 10775 LenP2D= 33436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.19D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00300 0.00305 0.00307 0.00308 0.00310 0.00314 0.00323 0.00344 0.00363 0.00406 0.00431 0.00564 0.01134 0.01815 0.03403 0.03404 0.03408 0.03411 0.03417 0.03430 0.03477 0.03516 0.03522 0.03735 0.04256 0.04440 0.04763 0.04768 0.04768 0.04770 0.04773 0.04795 0.04809 0.04844 0.04861 0.04915 0.05368 0.05404 0.05444 0.05479 0.05536 0.05544 0.05565 0.05569 0.05849 0.06425 0.07513 0.08320 0.08404 0.08414 0.08424 0.08430 0.08441 0.08446 0.08449 0.08557 0.09188 0.10393 0.11550 0.11619 0.12005 0.12192 0.12255 0.12270 0.12278 0.12280 0.12283 0.12288 0.12294 0.12298 0.12893 0.15031 0.15601 0.15832 0.15982 0.16000 0.16000 0.16000 0.16001 0.16009 0.16022 0.16050 0.19956 0.20967 0.21654 0.21903 0.21908 0.21909 0.21911 0.21923 0.22041 0.22101 0.23893 0.25592 0.27129 0.28883 0.28948 0.28993 0.28993 0.29003 0.29013 0.29050 0.29229 0.29268 0.29624 0.31382 0.31590 0.32345 0.32386 0.32815 0.32825 0.32838 0.32855 0.32864 0.32878 0.32896 0.32903 0.32906 0.32908 0.32909 0.32910 0.32913 0.32917 0.32928 0.32934 0.33127 0.33247 0.33302 0.33365 0.33432 0.33659 0.34088 0.34109 0.34139 0.34171 0.34247 0.34331 0.34390 0.34666 0.36807 0.37211 0.38734 0.39127 RFO step: Lambda=-2.64328671D-08. 1 2 0.00144726 0.00000082 0.00000044 0.00000025 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 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 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-0.00061 -0.00011 -0.00017 -0.00017 -0.00016 -0.00022 -0.00022 -0.00017 -0.00023 -0.00022 -0.00090 -0.00084 -0.00086 -0.00084 -0.00078 -0.00080 -0.00085 -0.00080 -0.00081 -0.00004 -0.00008 -0.00007 -0.00010 -0.00014 -0.00014 -0.00006 -0.00011 -0.00010 -0.00049 -0.00046 -0.00048 -0.00044 -0.00041 -0.00043 -0.00046 -0.00043 -0.00044 0.00007 0.00006 0.00005 0.00001 0.00001 -0.00001 0.00005 0.00005 0.00003 -0.00014 -0.00015 -0.00013 -0.00013 -0.00014 -0.00012 -0.00011 -0.00012 -0.00010 0.00008 0.00009 0.00010 0.00007 0.00008 0.00008 0.00006 0.00007 0.00008 2.79112 2.77267 2.79036 2.77327 2.93651 2.93555 2.92307 2.92164 2.10656 2.08426 2.08412 2.10625 2.89062 2.11613 2.92044 2.08940 2.08904 2.91865 2.09671 2.09695 2.91995 2.09807 2.09790 2.09063 2.09062 2.08397 2.09238 2.09053 2.09054 2.92043 2.09822 2.09795 2.92037 2.09809 2.09806 2.92069 2.09825 2.09797 2.92048 2.09827 2.09813 2.92156 2.09811 2.09836 2.91813 2.09632 2.09613 2.09099 2.09110 2.08948 1.92595 1.92787 1.86063 1.92588 1.90740 1.92565 1.90789 1.93482 1.95016 1.90688 1.83944 1.91522 1.94560 1.90469 1.94915 1.83916 1.90804 1.94509 1.91587 1.90470 1.93687 1.89879 1.87900 1.89516 1.87865 1.97588 1.98145 1.88060 1.88286 1.91909 1.92138 1.87491 1.96477 1.91230 1.91089 1.90774 1.90396 1.86129 1.97889 1.90429 1.90748 1.90702 1.90803 1.85397 1.93392 1.93314 1.92918 1.88377 1.89108 1.89127 1.95122 1.93393 1.93360 1.88327 1.88280 1.87627 1.97626 1.90707 1.90803 1.90573 1.90841 1.85439 1.97979 1.90735 1.90515 1.90706 1.90660 1.85366 1.97754 1.90703 1.90753 1.90612 1.90762 1.85393 1.97977 1.90691 1.90591 1.90664 1.90670 1.85368 1.97810 1.90840 1.90833 1.90580 1.90534 1.85375 1.97242 1.90472 1.90463 1.91190 1.91218 1.85423 1.93638 1.93674 1.94751 1.87759 1.88150 1.88133 -1.02478 1.09792 -3.14071 1.05354 3.13757 -0.99818 1.02393 3.13849 -1.09971 -1.05405 -3.14025 0.99789 0.95417 -1.16372 3.00735 -1.13709 3.02821 0.91609 3.01428 0.89639 -1.21572 -0.95292 -3.00476 1.16620 1.13849 -0.91335 -3.02557 -3.01270 1.21864 -0.89359 -1.06983 3.12324 1.02684 -3.12139 1.07168 -1.02472 1.04575 -1.04436 -3.14076 -1.00701 -3.10850 1.09367 1.02326 -1.07823 3.12394 -3.13345 1.04824 -1.03277 2.08314 -2.07037 -0.05105 -2.09018 0.03949 2.05881 -0.00498 2.12469 -2.13917 3.11014 -1.04632 0.98924 1.00201 3.12872 -1.11890 -1.06034 1.06638 3.10194 3.13469 -1.01888 1.00144 1.00539 3.13500 -1.12786 -1.02366 1.10596 3.12628 3.10907 0.98089 -1.04179 0.98098 -1.14720 3.11331 -1.04117 3.11383 1.09116 3.13308 1.00057 -1.01979 -1.02117 3.12951 1.10915 1.00097 -1.13154 3.13129 3.11946 0.98993 -1.03190 -1.03105 3.12260 1.10077 0.98995 -1.13958 3.12177 3.13448 1.00285 -1.01772 -1.01866 3.13288 1.11232 1.00271 -1.12893 3.13369 3.13212 -1.02057 1.00226 -1.01928 1.11123 3.13406 1.00157 3.13207 -1.12828 3.13812 1.00632 -1.01297 1.00617 -1.12563 3.13827 -1.01355 3.13784 1.11855 -1.04097 1.04534 -3.13940 1.08679 -3.11008 -1.01163 3.11435 -1.08252 1.01593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.006550 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.167520e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 6 5 6 4 5 10 11 19 20 21 22 7 23 8 24 25 9 26 27 12 28 29 30 31 32 33 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 48 49 50 1.477 1.4673 1.4766 1.4676 1.554 1.5535 1.5468 1.5461 1.1148 1.1029 1.1029 1.1146 1.5296 1.1198 1.5454 1.1057 1.1055 1.5445 1.1095 1.1097 1.5452 1.1102 1.1102 1.1063 1.1063 1.1028 1.1072 1.1062 1.1063 1.5454 1.1103 1.1102 1.5454 1.1103 1.1102 1.5455 1.1103 1.1102 1.5454 1.1103 1.1103 1.546 1.1103 1.1104 1.5442 1.1093 1.1092 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 4 4 4 5 5 10 1 1 1 3 3 19 2 2 2 3 3 21 1 1 1 2 2 7 6 6 6 8 8 24 7 7 7 9 9 26 8 8 8 12 12 28 3 3 3 30 30 31 3 3 3 33 33 34 9 9 9 13 13 36 12 12 12 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 46 17 17 17 48 48 49 1 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 5 10 11 10 11 11 3 19 20 19 20 20 3 21 22 21 22 22 2 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 110.3545 110.4641 106.5984 110.3447 109.2886 110.3326 109.319 110.8561 111.7344 109.2625 105.3914 109.7348 111.4745 109.1262 111.6718 105.3811 109.3271 111.4487 109.7679 109.1283 110.9687 108.8003 107.6535 108.5916 107.6343 113.2105 113.5249 107.7513 107.8861 109.9529 110.0871 107.424 112.5742 109.5675 109.4846 109.3069 109.0863 106.6443 113.3814 109.1066 109.2922 109.2625 109.3248 106.2239 110.8053 110.7609 110.5352 107.9285 108.3524 108.3629 111.8 110.8054 110.7848 107.9041 107.8757 107.5018 113.2297 109.2658 109.3232 109.189 109.3463 106.2486 113.4338 109.2851 109.1568 109.2675 109.2385 106.2053 113.3015 109.2642 109.2952 109.2126 109.301 106.222 113.433 109.2603 109.2002 109.2421 109.2451 106.2064 113.3333 109.345 109.3389 109.1955 109.1687 106.2122 113.0097 109.1338 109.127 109.5435 109.5606 106.2396 110.9474 110.9653 111.5837 107.5775 107.8026 107.793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 1 1 1 2 2 2 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 19 20 2 7 23 3 21 22 1 7 23 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 12 28 29 12 28 29 12 28 29 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 -58.7174 62.9088 -179.9494 60.3524 179.7679 -57.1911 58.6824 179.8412 -62.9886 -60.3894 -179.9299 57.1658 54.6809 -66.6723 172.3176 -65.1359 173.5109 52.5008 172.7194 51.3662 -69.644 -54.6147 -172.1806 66.8013 65.2099 -52.356 -173.3741 -172.6331 69.8009 -51.2171 -61.3138 178.9366 58.8194 -178.8503 61.4001 -58.7171 59.9029 -59.8468 -179.964 -57.7085 -178.1181 62.651 58.6124 -61.7972 178.9719 -179.5454 60.0449 -59.186 119.3405 -118.644 -2.9421 -119.772 2.2434 117.9454 -0.2993 121.7161 -122.5819 178.1739 -59.9706 56.6585 57.3901 179.2456 -64.1253 -60.7712 61.0842 177.7133 179.6459 -58.3395 57.4159 57.6429 179.6575 -64.5871 -58.6124 63.4022 179.1576 178.1432 56.2105 -59.6804 56.2155 -65.7172 178.3918 -59.6449 178.4224 62.5314 179.5636 57.3766 -58.3804 -58.4607 179.3523 63.5952 57.4001 -64.7868 179.4561 178.7339 56.7234 -59.1192 -59.0693 178.9201 63.0775 56.7234 -65.2872 178.8703 179.6208 57.4852 -58.2836 -58.3398 179.5246 63.7557 57.4772 -64.6584 179.5728 179.453 -58.4777 57.4228 -58.4012 63.6681 179.5685 57.3825 179.4517 -64.6478 179.8093 57.6667 -58.0312 57.6568 -64.4858 179.8163 -58.0655 179.7919 64.094 -59.6478 59.8884 -179.8797 62.265 -178.1988 -57.9669 178.436 -62.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,10,11,17,16,15,14,13,12,9,8,7,4,5,6,3,1,2/E:(2,3)(13,14)(17,18)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s8;s3;s3;s9;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340428 0.000000 2.461082 2.461104 0.000000 1.441683 2.816005 1.549856 0.000000 2.815992 1.441671 1.549858 2.500148 0.000000 1.437842 1.437849 2.902753 2.417624 2.417635 0.000000 2.359166 2.359166 4.201763 3.693915 3.693908 1.525305 0.000000 3.494756 3.494863 5.433379 4.768509 4.768606 2.535362 1.530391 0.000000 4.699227 4.699308 6.715528 6.076228 6.076299 3.893431 2.528100 1.534864 0.000000 3.004333 3.004386 1.531811 2.520215 2.520216 3.602512 4.502716 5.946817 6.994392 0.000000 3.790305 3.790310 1.533451 2.517824 2.517823 4.249070 5.652617 6.771885 8.131855 2.523292 0.000000 5.931943 5.932115 7.965844 7.245286 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9.006372 10.874732 11.408244 11.577769 2.528951 3.095369 1.775759 0.000000 8.806881 8.547009 10.672985 9.976575 9.741232 7.801341 6.675771 5.269958 4.250249 11.318933 11.864740 2.803660 2.180215 1.110343 2.179684 2.815593 4.254130 5.280471 9.782110 10.715869 10.329756 9.533207 7.591902 6.809860 7.052469 5.442468 5.150255 4.448794 4.790474 12.062951 11.924731 10.629634 11.627224 12.453785 12.593608 2.578669 3.116005 3.095717 2.542834 0.000000 8.601199 8.832958 10.726678 9.810229 10.020433 7.845349 6.695727 5.302090 4.258535 11.352407 11.932596 2.822804 2.180507 1.110194 2.180721 2.810189 4.256792 5.277682 9.618386 10.402884 10.746537 9.843755 7.657852 7.043473 6.831419 5.190784 5.491645 4.785073 4.444682 11.963627 12.088816 10.649837 11.707332 12.645859 12.534320 3.157843 2.593247 2.528618 3.095594 1.775986 0.000000 9.908422 10.051018 12.092556 11.270436 11.399868 9.199590 7.813397 6.697643 5.279341 12.442017 13.447660 4.257563 2.807133 2.180307 1.110348 2.179984 2.814932 4.251938 11.290557 11.807061 12.021047 11.427129 9.279018 7.911380 7.776563 6.847436 7.036836 5.427712 5.179751 13.042649 13.124194 11.582786 13.391723 14.100838 14.031398 4.787548 4.464623 2.588194 3.113056 3.095432 2.539525 0.000000 10.092011 9.805594 12.049273 11.419246 11.159293 9.166326 7.801744 6.675952 5.278124 12.417372 13.390936 4.247569 2.812409 2.179477 1.110280 2.179972 2.806979 4.248699 11.432757 12.087705 11.654473 11.163435 9.227261 7.710831 7.977706 7.042374 6.776303 5.141071 5.486041 13.139762 12.979376 11.570887 13.324084 13.932606 14.087987 4.427728 4.787737 3.152080 2.573484 2.531199 3.095502 1.775876 0.000000 11.175117 11.336115 13.299286 12.397845 12.547732 10.406974 9.212147 7.846342 6.697985 13.894046 14.508644 5.296854 4.257142 2.818698 2.181255 1.110264 2.179816 2.801543 12.199373 12.978500 13.227034 12.360059 10.223975 9.461858 9.321737 7.778983 7.973375 7.036470 6.821797 14.512499 14.605489 13.155600 14.268132 15.202783 15.121633 5.484811 5.181671 4.445151 4.786242 3.149308 2.588511 2.533119 3.096294 0.000000 11.330348 11.111390 13.251547 12.524543 12.320995 10.369367 9.195296 7.819589 6.690603 13.865025 14.446844 5.280673 4.255576 2.810418 2.181276 1.110397 2.179566 2.804385 12.321251 13.225929 12.886674 12.106981 10.167413 9.288938 9.484163 7.941825 7.735098 6.812853 7.052176 14.592979 14.468761 13.138989 14.194500 15.037875 15.165062 5.163813 5.453017 4.792663 4.451335 2.585254 3.126232 3.096396 2.539771 1.775971 0.000000 12.476686 12.567931 14.646500 13.822214 13.907168 11.743575 10.374477 9.212538 7.821930 15.015319 15.981473 6.693965 5.278588 4.253523 2.807213 2.178314 1.109319 2.182034 13.796690 14.361222 14.502690 13.887255 11.768695 10.440715 10.359079 9.330779 9.456954 7.912632 7.762309 15.624680 15.679728 14.153422 15.884102 16.626292 16.581152 7.040425 6.833837 5.170756 5.438855 4.786929 4.452735 2.582569 3.122902 2.534812 3.093371 0.000000 12.618326 12.368427 14.605651 13.938125 13.705465 11.712718 10.362343 9.192067 7.818413 14.991482 15.927575 6.683243 5.280109 4.249606 2.809918 2.178151 1.109220 2.182181 13.906280 14.587365 14.195719 13.664575 11.721521 10.287596 10.508438 9.468682 9.259026 7.717930 7.968534 15.702416 15.555638 14.141249 15.819794 16.478008 16.622928 6.795069 7.043081 5.475461 5.150387 4.437224 4.785757 3.140107 2.576930 3.093349 2.531653 1.774592 0.000000 13.779851 13.893429 15.901260 15.011019 15.118642 13.003361 11.783932 10.436349 9.242785 16.474574 17.112560 7.868662 6.723120 5.319654 4.282329 2.842392 2.197870 1.106488 14.808072 15.584365 15.764307 14.923665 12.823002 11.974519 11.879197 10.392354 10.529236 9.483891 9.337161 17.098303 17.167067 15.712434 16.861262 17.792253 17.734137 7.996269 7.795245 6.845295 7.065486 5.504471 5.202168 4.470626 4.811363 2.613674 3.165731 2.548610 3.108231 0.000000 13.911542 13.714591 15.866034 15.121164 14.934811 12.977915 11.775549 10.420760 9.242080 16.455067 17.064711 7.862056 6.726458 5.319019 4.285875 2.844569 2.198140 1.106545 14.913753 15.796910 15.483175 14.718247 12.782289 11.842591 12.012665 10.519876 10.353489 9.323097 9.512397 17.172137 17.055404 15.703596 16.803279 17.655646 17.776206 7.782586 7.983228 7.081470 6.846330 5.204228 5.494440 4.817488 4.475403 3.164042 2.619067 3.108327 2.547563 1.785572 0.000000 14.651570 14.585016 16.726003 15.940168 15.877236 13.814832 12.511871 11.250350 9.942056 17.192698 18.000712 8.674757 7.362182 6.101148 4.781919 3.540852 2.205292 1.105686 15.822460 16.543608 16.436504 15.758043 13.730493 12.556758 12.614286 11.360343 11.328970 9.998024 10.036311 17.857894 17.818504 16.371046 17.818590 18.615046 18.660059 8.789168 8.800831 7.473741 7.454920 6.268791 6.268968 4.941843 4.936532 3.818268 3.821183 2.530150 2.531856 1.787444 1.787380 0.000000 2.1765419 0.0664521 0.0664397 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= 223 223 223 224 224 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 10685 LenP2D= 33086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.20D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 221 222 222 223 223 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -777.777117272360 -777.935797860083 -0.158680587723 -778.264245231863 -0.328447371779 -778.265094214575 -0.000848982712 -778.270654039557 -0.005559824982 -778.270727448782 -0.000073409225 -778.270732861045 -0.000005412262 -778.270986155258 -0.000253294214 -778.270986583230 -0.000000427972 -778.270986590586 -0.000000007356 -778.270986651503 -0.000000060917 -778.270986653794 -0.000000002291 -778.270986653877 -0.000000000083 -778.270986653919 -0.000000000042 -778.270986654 14 7.747969014397e+02 -4.403623628017e+03 1.554148826683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35804626e-01 -2.83356041e-01 -4.68233334e-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 8 8 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 -0.012072234 0.020205910 -0.002989512 -0.012495615 -0.012268536 0.015947815 0.007490225 -0.003384250 -0.005556342 0.004803002 0.004286026 0.001520633 0.004710101 -0.000884796 0.004422454 0.000112505 0.010950513 0.018575616 -0.005019883 -0.000257146 -0.000581540 -0.001118420 0.002315923 0.003826209 0.000548407 -0.003476608 -0.005864119 -0.009330819 0.003075273 0.004890871 0.002216801 0.000398525 0.000607347 -0.000098537 0.003462689 0.005850388 -0.000060682 -0.003405830 -0.005763611 -0.000069159 0.003418571 0.005780752 -0.000154413 -0.003289032 -0.005569414 -0.001277384 0.003123979 0.005234556 -0.001099681 -0.000290776 -0.000448146 -0.005815490 0.001170484 0.001788514 0.004231150 -0.005131328 -0.006412477 0.007094431 -0.003052359 -0.002359633 0.007116801 -0.000791044 -0.003723831 0.004233796 -0.003227167 -0.007579567 -0.003288995 -0.003685028 -0.006357683 0.000659651 -0.001823734 -0.005654231 0.000669362 -0.004072708 -0.004338819 -0.000494532 0.001275280 -0.000529935 -0.000508087 -0.001071547 0.000836791 0.000148912 -0.001739212 0.000872992 0.000209410 0.001584793 -0.001073163 0.004753307 0.006072637 -0.002873615 0.004556334 -0.005619711 0.003991870 -0.000843782 0.000586907 0.000963156 -0.002187494 -0.003994550 -0.006774299 0.002777331 -0.004103664 0.004614582 0.002948915 0.005931552 -0.001211467 0.000040252 -0.001729481 0.000998609 0.000100736 0.001737600 -0.001031643 0.000059045 0.001727840 -0.001032508 -0.000001962 -0.001771042 0.001014367 0.000003170 -0.001792494 0.001005394 0.000064167 0.001773949 -0.001081787 0.000006128 0.001784313 -0.001006958 -0.000053553 -0.001772185 0.001073667 0.000049093 0.001903867 -0.001238945 -0.000046027 -0.001988284 0.001035242 0.000871856 0.001042683 -0.000611001 0.000863597 -0.001078226 0.000612787 0.000676920 0.003037651 -0.006137745 0.000487431 -0.006868373 -0.000379592 -0.006466090 0.001702147 0.002716972 0.020205910 0.004611856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -778.281963284092 -778.282069331563 -0.000106047471 -778.282401575922 -0.000332244358 -778.282400288411 0.000001287511 -778.282402327069 -0.000002038658 -778.282402318399 0.000000008669 -778.282402341531 -0.000000023131 -778.282402342476 -0.000000000945 -778.282402342521 -0.000000000046 -778.282402342528 -0.000000000006 -778.282402343 10 7.740875075731e+02 -4.370381873280e+03 1.537902492655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 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= 29890 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 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 -18.761061 -18.760969 -9.985190 -9.940379 -9.940317 -9.917360 -9.892609 -9.886396 -9.883638 -9.883635 -9.882901 -9.882059 -9.881273 -9.881116 -9.880902 -9.880819 -9.876730 -9.875710 -0.963360 -0.900289 -0.750325 -0.727092 -0.714832 -0.694433 -0.667887 -0.638471 -0.618042 -0.609807 -0.609641 -0.580254 -0.549450 -0.526196 -0.512680 -0.505880 -0.503451 -0.487497 -0.446800 -0.427928 -0.423533 -0.418256 -0.410072 -0.407326 -0.391122 -0.389061 -0.376037 -0.367483 -0.365177 -0.364091 -0.351441 -0.349843 -0.337662 -0.335053 -0.330530 -0.329372 -0.318418 -0.311590 -0.308660 -0.304184 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0.03805 0.37468 -0.64407 -0.09130 -0.50487 0.00963 0.04034 0.12636 0.49106 0.59759 -0.22054 0.16834 -0.88173 0.20028 -0.41034 0.09192 0.31544 0.04060 0.09850 -0.07452 -0.23982 -0.31560 -0.12083 -0.07219 -0.13833 -0.21626 0.00121 -0.07782 -0.00433 0.35981 -0.06507 1.95094 -0.00581 0.02762 0.03049 -0.14216 -0.04342 1.02573 0.02725 -0.03088 -0.16278 0.28106 -0.67815 -0.29754 0.58508 -0.71641 -0.93102 -0.13449 0.00543 0.00630 0.02604 -0.01482 0.14889 0.01889 -0.12049 0.05856 0.06308 0.03098 -0.00086 -0.01037 -0.02249 0.04593 0.04471 0.03338 -0.00354 0.03311 -0.04470 0.00122 -0.05833 0.03922 0.07038 0.02320 -0.03192 -0.00343 0.01167 -0.01454 0.00010 -0.00040 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13244 0.85928 0.94961 0.91238 1.02431 1.09991 1.27715 0.24990 0.32056 0.42307 1.13244 0.85928 0.94962 0.91209 1.04091 1.21163 1.14899 0.26792 0.37118 0.35486 1.17437 0.81409 0.72981 0.44423 0.85230 0.85790 0.86299 -0.00902 0.00365 -0.00828 1.17444 0.81402 0.74291 0.62967 0.75945 0.93676 0.88006 0.08016 0.22434 0.12624 1.17444 0.81402 0.74296 0.62941 0.75809 0.89358 0.92505 0.07487 0.13355 0.22237 1.17462 0.81396 0.76533 0.51797 0.84166 0.75738 0.86537 0.01451 0.06571 0.13157 1.17424 0.81415 0.72501 0.64745 0.85036 0.93071 0.90170 0.05035 0.19587 0.15741 1.17430 0.81422 0.72431 0.62001 0.85746 0.90756 0.88838 0.07058 0.19922 0.16754 1.17430 0.81421 0.72366 0.61924 0.85849 0.90686 0.88760 0.04290 0.18616 0.15365 1.17425 0.81429 0.72416 0.69916 0.92632 0.90189 0.87824 0.23093 0.19073 0.15562 1.17425 0.81429 0.72240 0.71509 0.88513 0.91448 0.90635 0.17566 0.22138 0.20492 1.17431 0.81421 0.72325 0.62038 0.85924 0.90592 0.88601 0.05095 0.19406 0.16010 1.17431 0.81421 0.72362 0.61849 0.85909 0.90643 0.88555 0.04899 0.19558 0.15727 1.17431 0.81421 0.72355 0.61859 0.85928 0.90644 0.88501 0.04909 0.19460 0.15769 1.17431 0.81422 0.72390 0.61771 0.85947 0.90674 0.88471 0.04702 0.18990 0.15477 1.17432 0.81423 0.72488 0.61175 0.85866 0.90640 0.88390 0.03973 0.18793 0.15181 1.17431 0.81428 0.72451 0.60692 0.85290 0.90920 0.88638 0.04912 0.18706 0.15197 1.17427 0.81436 0.72499 0.68405 0.88524 0.91194 0.90112 0.17155 0.22604 0.20334 0.51329 0.30358 0.51645 0.25508 0.51648 0.25517 0.51334 0.30324 0.51725 0.29008 0.50906 0.26468 0.50923 0.26340 0.51394 0.28408 0.51397 0.28588 0.51353 0.29424 0.51362 0.29276 0.51077 0.28669 0.51077 0.28678 0.50713 0.23457 0.51028 0.27897 0.50944 0.27117 0.50943 0.27112 0.51383 0.29378 0.51389 0.29197 0.51388 0.29200 0.51386 0.29299 0.51381 0.29467 0.51387 0.29362 0.51368 0.29658 0.51369 0.29694 0.51360 0.29869 0.51355 0.29909 0.51419 0.29104 0.51423 0.29087 0.51099 0.27943 0.51098 0.27947 0.51145 0.27372 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 O O 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 -0.248605 -0.248913 0.277958 -0.368054 -0.368343 0.051919 -0.447262 -0.423598 -0.367064 -0.695580 -0.733941 -0.388418 -0.383552 -0.382775 -0.372744 -0.353616 -0.356653 -0.696899 0.183127 0.228470 0.228350 0.183417 0.192667 0.226266 0.227370 0.201978 0.200154 0.192223 0.193621 0.202540 0.202450 0.258303 0.210745 0.219387 0.219452 0.192398 0.194140 0.194121 0.193153 0.191516 0.192514 0.189737 0.189362 0.187708 0.187355 0.194762 0.194895 0.209576 0.209550 0.214832 0.00000 4.72539844e-01 -3.76936018e-01 -5.69865259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2011 -0.9581 -1.4485 2.1115 -101.2767 -116.0686 -116.2812 -5.0425 -6.9959 0.6706 9.9321 -4.8597 -5.0724 -5.0425 -6.9959 0.6706 207.3788 16.0267 -12.0142 12.7890 -11.7273 -22.8231 16.4596 6.3675 -4.0274 4.1074 -20510.3281 -456.2436 -489.3273 -15.1792 -283.3661 101.1874 -7.2751 -125.5395 -16.2181 -3521.6148 -3598.7937 -159.0006 -58.0993 -38.2546 28.4935 0 -778.2824023 2.401E-9 1.268E-5 7.3843098,-3.6131035,-3.7712064,-3.7489501,-5.2012477,0.498548 C01 [X(C16H32O2)] 0.4725398 -0.376936 -0.5698653 @ -0.000030779 -0.000011863 0.000009343 -0.000036363 -0.000022264 0.000010062 -0.000030602 -0.000007697 -0.000014071 0.000006726 -0.000005587 0.000015384 0.000020410 0.000020850 -0.000025412 0.000095943 0.000014366 -0.000021795 -0.000034047 -0.000011443 -0.000005373 -0.000000876 0.000002296 0.000017077 0.000019209 -0.000004112 -0.000005194 0.000010684 -0.000016972 -0.000003940 -0.000010901 0.000004258 -0.000006986 0.000005379 -0.000000518 -0.000002039 -0.000009519 -0.000003788 0.000002327 0.000008053 0.000006026 0.000004204 -0.000007880 -0.000003924 -0.000000190 0.000002906 0.000009905 0.000012420 -0.000007425 -0.000002937 -0.000011702 0.000017587 0.000007842 0.000010147 -0.000009024 0.000000786 0.000005549 0.000006139 0.000009386 0.000009851 0.000002427 -0.000002997 0.000001761 -0.000009667 -0.000001519 -0.000008001 -0.000011276 -0.000001872 -0.000013255 0.000008297 -0.000011359 0.000007657 0.000007427 0.000002611 0.000001332 -0.000001868 0.000003083 -0.000002681 0.000000967 0.000002501 -0.000004032 -0.000000639 -0.000008946 0.000003039 0.000001193 0.000002631 0.000005442 0.000002386 0.000005084 0.000000212 0.000001537 -0.000020337 0.000005693 -0.000011910 -0.000005119 0.000011403 -0.000007790 0.000000847 -0.000009938 0.000006942 -0.000015042 0.000000842 0.000007885 0.000006683 -0.000003156 0.000001278 0.000002526 -0.000003411 -0.000002784 0.000007212 -0.000000519 0.000003367 0.000005659 0.000006124 -0.000000493 -0.000008872 -0.000000448 -0.000000343 0.000001956 -0.000002893 -0.000001489 0.000011320 -0.000000641 0.000004053 0.000007688 0.000006363 -0.000000902 -0.000006905 0.000000004 0.000001027 0.000013588 -0.000003124 -0.000001469 0.000001580 -0.000003612 0.000002781 0.000006404 0.000007775 -0.000001215 -0.000004312 0.000003538 -0.000000036 0.000016996 -0.000007402 -0.000003404 -0.000003779 -0.000006027 -0.000011903 0.000008078 0.000008292 224.1699999999999 AuxInfo=1/0/N:18,10,11,17,16,15,14,13,12,9,8,7,4,5,6,3,1,2/E:(2,3)(13,14)(17,18)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s8;s3;s3;s9;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000229122 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,10,11,17,16,15,14,13,12,9,8,7,4,5,6,3,1,2/E:(2,3)(13,14)(17,18)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s8;s3;s3;s9;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28968.inp" -scrdir="/scratch/" chk=000229122-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229122 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000070 0.080084 0.024406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.603001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.1094796873 244 560 244 72 72 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,10,11,17,16,15,14,13,12,9,8,7,4,5,6,3,1,2/E:(2,3)(13,14)(17,18)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s8;s3;s3;s9;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418222 0.000000 2.509226 2.507522 0.000000 1.476998 2.863412 1.553973 0.000000 2.865724 1.476573 1.553463 2.491440 0.000000 1.467280 1.467556 2.912357 2.417030 2.418513 0.000000 2.437072 2.434114 4.311912 3.761023 3.759685 1.529640 0.000000 3.567505 3.568630 5.480817 4.777456 4.778934 2.572033 1.545447 0.000000 4.816954 4.793268 6.837372 6.153040 6.134299 3.944097 2.570318 1.544513 0.000000 3.045514 3.044223 1.546813 2.545357 2.544751 3.625414 4.696140 6.103809 7.258098 0.000000 3.847642 3.846546 1.546056 2.528313 2.528372 4.267159 5.746470 6.774593 8.207254 2.546713 0.000000 6.058682 6.044921 8.062375 7.301621 7.290223 5.153777 3.957730 2.582098 1.545163 8.639719 9.332865 0.000000 7.344019 7.301340 9.399055 8.666014 8.628992 6.492039 5.150732 3.963688 2.580593 9.833165 10.732811 1.545404 0.000000 8.609672 8.579785 10.645514 9.861893 9.835261 7.737084 6.502307 5.165779 3.965207 11.197161 11.903260 2.583809 1.545391 0.000000 9.902666 9.845743 11.970326 11.213750 11.162129 9.060124 7.732465 6.510160 5.162517 12.411276 13.281338 3.966157 2.581970 1.545549 0.000000 11.177843 11.134399 13.228697 12.434063 12.394006 10.320463 9.068573 7.749529 6.511683 13.763760 14.478473 5.167725 3.966268 2.583967 1.545449 0.000000 12.472404 12.406249 14.546531 13.775928 13.714337 11.635544 10.315172 9.078059 7.745363 14.991360 15.842104 6.513537 5.164849 3.967173 2.582883 1.546019 0.000000 13.745770 13.692418 15.805029 15.003799 14.953574 12.897056 11.636036 10.326395 9.072853 16.329194 17.048955 7.744720 6.507361 5.161003 3.961714 2.577045 1.544213 0.000000 2.123802 3.284129 2.197131 1.114751 2.777905 2.688467 4.087359 4.785058 6.259080 3.510032 2.697672 7.223243 8.672628 9.742974 11.165835 12.292017 13.694079 14.846361 0.000000 2.064631 3.845259 2.210468 1.102928 3.473542 3.338814 4.500879 5.545326 6.830741 2.751751 2.869517 7.994533 9.308786 10.516246 11.836079 13.065777 14.384644 15.620738 1.806878 0.000000 3.846518 2.064079 2.209640 3.473250 1.102861 3.339707 4.497531 5.546582 6.799981 2.749525 2.870583 7.975383 9.247337 10.471630 11.749400 12.998168 14.280364 15.535424 3.818732 4.354151 0.000000 3.288279 2.124130 2.196984 2.779352 1.114583 2.691810 4.087891 4.788567 6.241712 3.509539 2.697155 7.213107 8.635846 9.716671 11.113521 12.251522 13.631181 14.795153 2.600221 3.819658 1.806709 0.000000 2.098429 2.098417 3.228938 2.615369 2.616894 1.119798 2.223484 2.616734 4.147528 4.302780 4.295897 5.086464 6.547969 7.633257 9.050466 10.198990 11.589538 12.764656 2.394941 3.606120 3.607802 2.398945 0.000000 3.148670 2.359435 4.578874 4.375568 3.830215 2.143253 1.105649 2.185649 2.800899 4.743942 6.050625 4.249579 5.262174 6.679013 7.799247 9.190013 10.358670 11.725805 4.818588 5.149387 4.322025 4.308514 2.938470 0.000000 2.366945 3.142431 4.580320 3.837468 4.373982 2.144880 1.105461 2.187228 2.829539 4.741291 6.053561 4.265979 5.305530 6.708848 7.852271 9.230131 10.417303 11.772930 4.317115 4.332150 5.143084 4.821859 2.944548 1.782271 0.000000 3.512223 4.090919 5.593719 4.628485 5.095374 2.825100 2.183582 1.109527 2.179392 6.355970 6.778743 2.809216 4.260783 5.289292 6.704505 7.839623 9.225988 10.400029 4.472694 5.297399 5.999070 4.976140 2.607535 3.099990 2.529056 0.000000 4.058754 3.502867 5.562816 5.053132 4.605474 2.798195 2.182611 1.109662 2.176632 6.338352 6.740830 2.813396 4.242824 5.281770 6.677033 7.822903 9.193492 10.377225 4.920362 5.957292 5.284448 4.440282 2.558637 2.546139 3.100139 1.779804 0.000000 5.214646 4.748673 7.005560 6.545946 6.170046 4.215902 2.796673 2.177328 1.110245 7.289216 8.418377 2.179921 2.795561 4.245346 5.261625 6.677668 7.802975 9.186203 6.756088 7.276489 6.676371 6.378037 4.563069 2.570083 3.162988 3.093320 2.524199 0.000000 4.800119 5.194250 7.028651 6.224508 6.542631 4.232896 2.792247 2.179667 1.110153 7.299280 8.449135 2.180659 2.823366 4.259680 5.298223 6.701553 7.843404 9.215921 6.441065 6.746909 7.252502 6.763842 4.594288 3.109988 2.597072 2.538224 3.093006 1.775897 0.000000 3.459406 4.035745 2.198219 2.810053 3.514507 4.367962 5.405955 6.809145 7.942929 1.106298 2.803458 9.326553 10.507699 11.874773 13.080778 14.436286 15.657627 16.998442 3.795162 2.563322 3.788165 4.364740 5.014774 5.566052 5.268768 6.940806 7.149847 8.055100 7.865017 0.000000 4.037660 3.459627 2.197654 3.514768 2.809540 4.369084 5.406173 6.810580 7.933420 1.106295 2.802328 9.320915 10.486717 11.859710 13.049960 14.412366 15.619684 16.967485 4.364541 3.789623 2.561214 3.793707 5.015510 5.270552 5.561949 7.172352 6.929829 7.840167 8.049334 1.789214 0.000000 2.704454 2.702404 2.192132 2.784167 2.782792 3.209779 3.982035 5.479391 6.484970 1.102768 3.508331 7.933343 9.032945 10.449141 11.595771 12.990735 14.165951 15.539945 3.830184 3.049916 3.045840 3.829495 4.107570 3.930228 3.925315 5.831999 5.822858 6.455199 6.456024 1.791158 1.791273 0.000000 4.116104 4.119811 2.210815 2.775035 2.782597 4.380054 5.908597 6.717990 8.220178 3.522495 1.107233 9.202876 10.666097 11.732299 13.165812 14.281599 15.693925 16.833826 2.475289 3.240293 3.253133 2.483677 4.119815 6.316386 6.319080 6.619099 6.575763 8.511467 8.547717 3.823362 3.826113 4.373191 0.000000 4.685709 4.196956 2.197508 3.502342 2.793278 4.925436 6.358634 7.429654 8.827781 2.804380 1.106238 9.979522 11.351718 12.541733 13.896800 15.109942 16.454457 17.675004 3.726837 3.878797 2.692495 3.037317 5.008200 6.495503 6.739102 7.556691 7.306346 8.921024 9.126556 3.162386 2.605308 3.815627 1.789646 0.000000 4.202100 4.684602 2.197256 2.799856 3.502247 4.928981 6.362511 7.434467 8.841813 2.797168 1.106251 9.991612 11.377332 12.563185 13.932422 15.140208 16.497460 17.712342 3.049439 2.697942 3.875670 3.730114 5.014376 6.739712 6.502892 7.344961 7.521695 9.114628 8.969558 2.598635 3.150326 3.810549 1.789334 1.784270 0.000000 6.346480 6.001892 8.106661 7.467995 7.168921 5.258909 4.242394 2.797952 2.180028 8.800988 9.293574 1.110332 2.179243 2.816015 4.249686 5.286647 6.687560 7.822546 7.291685 8.268024 7.790896 6.973310 5.038362 4.450839 4.793846 3.109979 2.571784 2.545953 3.095919 9.570295 9.405261 8.171625 9.081051 9.876284 10.040614 0.000000 6.036811 6.384242 8.155809 7.219325 7.521370 5.300260 4.257297 2.825912 2.180665 8.831047 9.354840 1.110188 2.181176 2.810150 4.259943 5.287864 6.701118 7.828243 7.038365 7.835507 8.316484 7.362919 5.103254 4.792939 4.452427 2.597689 3.163673 3.095823 2.525960 9.432386 9.601035 8.189234 9.152865 10.094240 9.941913 1.776280 0.000000 7.343470 7.573277 9.547836 8.729717 8.929853 6.678928 5.267689 4.257661 2.804997 9.868356 10.930080 2.180428 1.110251 2.180190 2.819603 4.257525 5.292521 6.692700 8.820874 9.261511 9.587892 9.029300 6.851242 5.428431 5.188512 4.469510 4.783271 3.103958 2.591578 10.455436 10.577137 9.014319 10.934144 11.594477 11.489496 3.095229 2.541260 0.000000 7.604338 7.258835 9.509801 8.939329 8.638495 6.649836 5.261688 4.241492 2.810841 9.848092 10.880167 2.178763 1.110247 2.179811 2.800782 4.248783 5.271055 6.679420 9.024903 9.633543 9.140001 8.715595 6.803681 5.137544 5.491936 4.784907 4.414037 2.567628 3.158741 10.586718 10.406830 9.006372 10.874732 11.408245 11.577769 2.528951 3.095370 1.775759 0.000000 8.806880 8.547009 10.672985 9.976575 9.741232 7.801341 6.675771 5.269958 4.250249 11.318933 11.864740 2.803659 2.180215 1.110343 2.179684 2.815592 4.254130 5.280471 9.782110 10.715869 10.329756 9.533207 7.591902 6.809859 7.052469 5.442468 5.150256 4.448795 4.790473 12.062951 11.924731 10.629634 11.627224 12.453785 12.593608 2.578670 3.116005 3.095717 2.542834 0.000000 8.601200 8.832959 10.726679 9.810230 10.020434 7.845350 6.695728 5.302090 4.258535 11.352407 11.932597 2.822804 2.180508 1.110195 2.180721 2.810189 4.256792 5.277681 9.618386 10.402884 10.746537 9.843755 7.657853 7.043472 6.831420 5.190785 5.491646 4.785074 4.444682 11.963627 12.088817 10.649838 11.707333 12.645860 12.534320 3.157843 2.593247 2.528619 3.095595 1.775986 0.000000 9.908422 10.051019 12.092556 11.270436 11.399868 9.199591 7.813398 6.697643 5.279341 12.442017 13.447660 4.257563 2.807133 2.180307 1.110348 2.179983 2.814932 4.251938 11.290557 11.807062 12.021048 11.427129 9.279019 7.911380 7.776563 6.847437 7.036837 5.427713 5.179751 13.042649 13.124194 11.582786 13.391724 14.100839 14.031399 4.787548 4.464624 2.588194 3.113056 3.095432 2.539525 0.000000 10.092011 9.805594 12.049273 11.419246 11.159293 9.166326 7.801743 6.675951 5.278124 12.417372 13.390935 4.247569 2.812409 2.179477 1.110280 2.179972 2.806980 4.248699 11.432757 12.087704 11.654473 11.163435 9.227261 7.710830 7.977706 7.042374 6.776303 5.141071 5.486041 13.139761 12.979375 11.570887 13.324084 13.932606 14.087986 4.427728 4.787737 3.152079 2.573483 2.531199 3.095502 1.775876 0.000000 11.175117 11.336115 13.299286 12.397846 12.547733 10.406974 9.212147 7.846342 6.697985 13.894046 14.508644 5.296854 4.257142 2.818698 2.181255 1.110264 2.179816 2.801543 12.199373 12.978500 13.227034 12.360059 10.223975 9.461857 9.321737 7.778983 7.973375 7.036470 6.821796 14.512499 14.605489 13.155600 14.268132 15.202783 15.121633 5.484811 5.181671 4.445151 4.786242 3.149308 2.588510 2.533119 3.096295 0.000000 11.330347 11.111390 13.251547 12.524543 12.320995 10.369367 9.195296 7.819588 6.690603 13.865024 14.446844 5.280673 4.255575 2.810418 2.181275 1.110397 2.179566 2.804385 12.321251 13.225928 12.886674 12.106981 10.167413 9.288937 9.484163 7.941824 7.735098 6.812853 7.052175 14.592978 14.468760 13.138989 14.194499 15.037875 15.165062 5.163812 5.453016 4.792663 4.451334 2.585254 3.126231 3.096395 2.539771 1.775971 0.000000 12.476686 12.567931 14.646500 13.822214 13.907169 11.743576 10.374478 9.212538 7.821930 15.015319 15.981473 6.693965 5.278588 4.253523 2.807213 2.178315 1.109319 2.182035 13.796690 14.361222 14.502691 13.887255 11.768696 10.440715 10.359079 9.330779 9.456954 7.912632 7.762309 15.624680 15.679728 14.153422 15.884102 16.626292 16.581152 7.040426 6.833837 5.170756 5.438854 4.786929 4.452735 2.582568 3.122902 2.534812 3.093371 0.000000 12.618326 12.368428 14.605651 13.938125 13.705465 11.712719 10.362343 9.192068 7.818413 14.991482 15.927576 6.683244 5.280110 4.249607 2.809919 2.178152 1.109220 2.182181 13.906280 14.587366 14.195720 13.664575 11.721521 10.287596 10.508439 9.468682 9.259027 7.717931 7.968534 15.702416 15.555638 14.141249 15.819795 16.478008 16.622928 6.795070 7.043082 5.475461 5.150387 4.437225 4.785757 3.140106 2.576931 3.093349 2.531653 1.774592 0.000000 13.779851 13.893429 15.901260 15.011019 15.118642 13.003361 11.783932 10.436349 9.242784 16.474574 17.112560 7.868662 6.723120 5.319654 4.282329 2.842392 2.197869 1.106488 14.808071 15.584365 15.764307 14.923666 12.823003 11.974519 11.879198 10.392355 10.529237 9.483891 9.337161 17.098302 17.167067 15.712434 16.861262 17.792253 17.734136 7.996269 7.795245 6.845295 7.065486 5.504470 5.202168 4.470625 4.811363 2.613673 3.165732 2.548611 3.108232 0.000000 13.911542 13.714591 15.866034 15.121164 14.934811 12.977916 11.775550 10.420760 9.242080 16.455067 17.064711 7.862056 6.726458 5.319020 4.285875 2.844569 2.198140 1.106544 14.913753 15.796910 15.483175 14.718248 12.782289 11.842590 12.012665 10.519877 10.353490 9.323097 9.512397 17.172137 17.055404 15.703596 16.803280 17.655647 17.776206 7.782586 7.983228 7.081470 6.846330 5.204228 5.494439 4.817488 4.475404 3.164042 2.619067 3.108328 2.547563 1.785572 0.000000 14.651570 14.585016 16.726003 15.940168 15.877235 13.814832 12.511871 11.250349 9.942055 17.192697 18.000712 8.674756 7.362182 6.101148 4.781919 3.540852 2.205292 1.105685 15.822459 16.543608 16.436503 15.758043 13.730493 12.556757 12.614286 11.360343 11.328970 9.998024 10.036310 17.857893 17.818503 16.371045 17.818590 18.615046 18.660058 8.789168 8.800831 7.473741 7.454919 6.268790 6.268967 4.941842 4.936532 3.818267 3.821182 2.530150 2.531856 1.787443 1.787379 0.000000 C16H32O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,10,11,17,16,15,14,13,12,9,8,7,4,5,6,3,1,2/E:(2,3)(13,14)(17,18)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s8;s3;s3;s9;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1765420 0.0664521 0.0664397 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= 14878 NPrTT= 72864 LenC2= 10685 LenP2D= 33086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.20D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 220 220 220 221 222 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -777.815214104221 -777.965088243093 -0.149874138872 -778.274773337942 -0.309685094849 -778.275523332909 -0.000749994967 -778.282115962281 -0.006592629372 -778.282216332277 -0.000100369996 -778.282221684466 -0.000005352189 -778.282395601326 -0.000173916859 -778.282396118518 -0.000000517193 -778.282396111294 0.000000007224 -778.282396189231 -0.000000077937 -778.282396193061 -0.000000003829 -778.282396193210 -0.000000000150 -778.282396193237 -0.000000000026 -778.282396193251 -0.000000000015 -778.282396193 15 7.740876243557e+02 -4.370382056259e+03 1.537902556023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274537. IVT= 200602 IEndB= 200602 NGot= 939524096 MDV= 492602500 LenX= 492602500 LenY= 492542523 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454088499. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.54D+02 2.90D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.56D+01 5.80D-01. 150 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.33D-02 1.66D-02. 149 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.82D-06 2.71D-04. 57 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.90D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.07D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 659 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.939 -2.329 154.700 0.229 0.008 150.137 279.975 -5.725 260.226 0.470 0.081 266.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3057.700S Sat Jan 6 00:58:45 2018 -18.76106 -18.76098 -9.98519 -9.94038 -9.94032 -9.91735 -9.89259 -9.88640 -9.88364 -9.88363 -9.88290 -9.88206 -9.88128 -9.88112 -9.88090 -9.88082 -9.87672 -9.87571 -0.96336 -0.90029 -0.75032 -0.72709 -0.71483 -0.69443 -0.66789 -0.63847 -0.61803 -0.60981 -0.60964 -0.58026 -0.54945 -0.52620 -0.51268 -0.50588 -0.50345 -0.48750 -0.44680 -0.42793 -0.42354 -0.41826 -0.41007 -0.40732 -0.39112 -0.38906 -0.37603 -0.36748 -0.36518 -0.36409 -0.35144 -0.34984 -0.33765 -0.33505 -0.33053 -0.32937 -0.31842 -0.31159 -0.30866 -0.30418 -0.29311 -0.29246 -0.28675 -0.28441 -0.27801 -0.27321 -0.27192 -0.26843 -0.26819 -0.26692 -0.26221 -0.24910 -0.21460 -0.20437 0.05749 0.06574 0.07403 0.08812 0.09001 0.09360 0.09660 0.10724 0.11460 0.11566 0.11737 0.11808 0.12421 0.13327 0.14139 0.14236 0.14470 0.14798 0.15145 0.15310 0.15549 0.15814 0.16181 0.16197 0.16723 0.17031 0.17745 0.18203 0.18497 0.18638 0.18909 0.18989 0.19628 0.20009 0.20241 0.20283 0.20681 0.20844 0.21143 0.21258 0.22830 0.23418 0.23598 0.23701 0.23991 0.24539 0.24587 0.26656 0.26762 0.27463 0.27850 0.27946 0.28276 0.28784 0.30662 0.30973 0.31133 0.31275 0.31365 0.31454 0.31690 0.32290 0.33382 0.34134 0.34466 0.35132 0.35817 0.36058 0.36829 0.38498 0.38672 0.39257 0.39504 0.40350 0.40990 0.41610 0.42495 0.42934 0.44806 0.46771 0.47329 0.47633 0.48585 0.48948 0.49228 0.50050 0.51076 0.51674 0.53015 0.53902 0.55196 0.55753 0.56777 0.58730 0.60258 0.62234 0.63562 0.73936 0.78861 0.81863 0.82152 0.82651 0.84472 0.87670 0.90761 0.91253 0.91581 0.94941 0.95093 0.95539 0.96747 0.97576 0.97678 0.97779 0.98660 0.99500 1.01621 1.02105 1.02336 1.02539 1.03360 1.04044 1.07418 1.08146 1.08569 1.08801 1.10980 1.11084 1.12917 1.13280 1.13753 1.14155 1.15457 1.15741 1.16275 1.17262 1.17836 1.17989 1.18398 1.18707 1.20051 1.23914 1.25234 1.26963 1.29217 1.30158 1.32031 1.33664 1.39990 1.45581 1.51372 1.57390 1.73917 1.82328 22.44356 22.49183 22.51790 22.55769 22.58675 22.58750 22.61472 22.63328 22.63955 22.65247 22.66407 22.67616 22.68099 22.69263 22.69612 22.69833 41.54078 41.56811 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 O O 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 -0.248625 -0.248933 0.278558 -0.368307 -0.368797 0.052141 -0.447254 -0.423702 -0.367073 -0.695621 -0.733852 -0.388446 -0.383574 -0.382774 -0.372757 -0.353570 -0.356700 -0.696865 0.183159 0.228486 0.228437 0.183505 0.192630 0.226260 0.227350 0.202003 0.200175 0.192236 0.193631 0.202511 0.202431 0.258280 0.210697 0.219353 0.219358 0.192412 0.194151 0.194130 0.193160 0.191522 0.192516 0.189742 0.189362 0.187699 0.187348 0.194766 0.194898 0.209568 0.209543 0.214831 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 O O C C C C C C C C C C C C C C C C -0.248625 -0.248933 0.278558 0.043338 0.043146 0.244770 0.006355 -0.021524 0.018794 -0.032398 -0.084444 -0.001883 0.003716 0.001264 0.006346 0.021477 0.032964 -0.062924 0.00000 4.69681895e-01 -6.83668750e-01 4.60240508e-02 2.39939210e+02 -2.32939352e+00 1.54699745e+02 2.29154154e-01 7.79584826e-03 1.50136660e+02 -36.9262 -10.3431 -2.8408 -0.0018 0.0011 0.0018 9.9541 21.5358 23.5186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.4102 19.1366 22.8171 46.7973 54.9263 61.0590 85.0038 103.1857 109.7493 124.7232 131.0913 148.4865 156.0172 164.9452 178.8356 204.1336 212.4089 229.1930 229.9692 261.5143 291.1428 303.9484 320.9876 343.3083 390.0932 403.7326 409.5505 446.7574 481.0302 488.4857 504.8915 567.2005 637.6382 719.8760 721.5319 725.4178 740.4070 771.2950 772.2246 811.4320 855.2634 886.0721 890.7474 895.2947 911.6335 919.3404 938.4540 940.2165 953.3869 972.3877 978.8060 991.8464 1004.3869 1018.4143 1023.3099 1027.8850 1046.9587 1059.4720 1066.1324 1080.1411 1080.3574 1083.8136 1111.9460 1127.7864 1130.9145 1178.0696 1183.9943 1199.9732 1200.4310 1210.2276 1214.0488 1239.9935 1243.8510 1267.4107 1268.2361 1273.0908 1279.8329 1288.9914 1289.3594 1294.3525 1298.3954 1300.1952 1305.1411 1314.3330 1323.6524 1342.8161 1346.2592 1353.3032 1355.3201 1357.2135 1359.5746 1375.2838 1382.1948 1389.0656 1397.3186 1447.5217 1452.8979 1454.6867 1461.0179 1461.4477 1464.7848 1465.4991 1465.5964 1470.3050 1470.7000 1476.1442 1476.9440 1478.8957 1481.9586 1486.8929 1487.0427 1489.7614 2864.4046 2919.1276 2929.0795 2949.9077 2950.2712 2951.9431 2953.6017 2957.0381 2961.8307 2966.8228 2967.0212 2969.1234 2971.7464 2978.2585 2983.1856 2986.9782 2993.1169 3001.4060 3005.8216 3011.9969 3023.5951 3034.3205 3042.9603 3059.8731 3063.2067 3065.7523 3068.4287 3070.3001 3071.8824 3072.2543 3072.8788 3098.7264 3.1330 3.5048 3.7176 1.8575 3.8157 2.4846 1.8387 3.5217 2.0232 2.0322 4.2517 1.9319 2.0585 1.0315 3.5277 1.4299 2.1762 1.1340 3.4515 2.1025 3.2076 3.4684 2.3505 2.7419 2.7420 2.0354 2.1032 3.2673 3.0140 5.6504 3.3623 5.1496 3.9628 1.2233 1.0687 1.0861 1.1686 1.3819 3.1446 1.5209 1.4214 2.3134 3.3200 1.9508 1.3101 2.2901 1.4855 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