Gaussian 09 GINC-KIMIK2026 CBGUSER 000066439 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.20209999999986 0 1 AuxInfo=1/0/N:17,13,15,20,11,18,10,7,9,19,12,16,21,14,6,5,4,8,3,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:45OOCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3;s4;s6s7;s5;s8s9;s3;s6;s11;s14s15;s12;s14;s16;s18;s2s19s20;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s1;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24177.inp" -scrdir="/scratch/" chk=000066439.chk nprocshared=4 mem=7GB #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 000066439 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 8 39 21 45 4 7 8 13 5 9 22 6 11 23 10 14 24 10 25 26 12 27 12 28 29 30 31 15 32 33 17 34 35 36 16 18 16 37 38 19 40 41 20 42 21 43 21 44 1.415 0.9721 1.3602 0.9726 1.5454 1.5344 1.5453 1.553 1.5293 1.5286 1.1039 1.5589 1.53 1.0975 1.5524 1.5264 1.1012 1.5407 1.0979 1.0967 1.5186 1.0973 1.5157 1.0946 1.0949 1.0967 1.0962 1.5258 1.0957 1.0977 1.3381 1.0964 1.093 1.0946 1.4123 1.4061 1.5092 1.0977 1.0967 1.4061 1.0842 1.0848 1.3966 1.0859 1.3918 1.0881 1.3887 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 11 5 5 5 10 10 14 3 3 3 10 10 25 1 1 1 3 3 12 4 4 4 12 12 28 6 6 6 7 7 30 5 5 5 15 15 32 8 8 9 3 3 3 34 34 35 6 6 16 11 11 11 16 16 37 14 14 15 12 12 40 14 14 20 16 16 21 18 18 21 2 2 19 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 45 7 8 13 8 13 13 5 9 22 9 22 22 6 11 23 11 23 23 10 14 24 14 24 24 10 25 26 25 26 26 3 12 27 12 27 27 12 28 29 28 29 29 7 30 31 30 31 31 15 32 33 32 33 33 9 17 17 34 35 36 35 36 36 16 18 18 16 37 38 37 38 38 15 19 19 40 41 41 20 42 42 21 43 43 21 44 44 19 20 20 107.7598 108.9239 107.9718 99.7903 114.6053 114.6467 109.116 110.5827 112.1827 103.769 108.4783 119.14 106.5757 106.2199 108.6859 112.5821 109.5306 108.9481 109.6352 107.4263 111.2627 111.2391 107.5374 115.0764 106.2124 104.9062 111.9187 109.8772 110.681 108.3018 109.6195 106.2561 112.2854 113.377 108.8467 102.0966 110.5923 109.5032 101.6745 111.3674 111.6355 111.785 110.8709 109.3592 113.6416 109.7586 110.1714 109.9523 106.9286 106.0847 109.8437 111.2889 110.0507 108.7829 109.9097 106.9117 110.217 126.1222 123.6491 110.5424 112.7999 112.5485 106.6433 107.0513 106.8965 120.4914 121.1834 118.1931 114.0462 108.9646 108.6007 107.8052 109.7938 107.4268 122.3565 119.8802 117.7194 121.4424 120.8786 117.6785 121.296 121.1869 117.5156 120.8378 119.7863 119.3758 120.0992 119.1633 120.737 120.1795 120.1685 119.6513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 39 39 39 45 45 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 11 11 11 23 23 23 4 4 4 6 6 6 23 23 23 5 5 5 14 14 14 24 24 24 5 5 10 10 24 24 3 3 3 25 25 25 26 26 26 1 1 3 3 27 27 4 4 28 28 29 29 5 5 5 32 32 32 33 33 33 8 8 9 9 6 6 18 18 6 6 16 16 11 11 37 37 38 38 14 14 15 15 14 14 42 42 16 16 43 43 18 18 44 44 1 1 1 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 12 27 19 20 5 9 22 5 9 22 5 9 22 10 25 26 10 25 26 10 25 26 1 12 27 1 12 27 1 12 27 34 35 36 34 35 36 34 35 36 6 11 23 6 11 23 6 11 23 12 28 29 12 28 29 12 28 29 10 14 24 10 14 24 10 14 24 15 32 33 15 32 33 15 32 33 7 30 31 7 30 31 7 30 31 16 18 16 18 16 18 6 30 31 6 30 31 6 30 31 9 17 9 17 9 17 8 17 8 17 8 17 16 37 38 16 37 38 16 37 38 40 41 40 41 15 19 15 19 20 42 20 42 14 19 14 19 14 19 21 43 21 43 21 44 21 44 2 20 2 20 2 19 2 19 -173.5091 71.4108 -50.721 -179.9254 -0.239 -62.4064 167.7016 55.051 177.5364 47.6444 -65.0062 59.4108 -70.4812 176.8682 55.7364 -64.6223 178.3355 165.9496 45.5908 -71.4514 -69.4119 170.2294 53.1871 -161.5835 -39.8222 76.6185 83.3503 -154.8884 -38.4477 -40.5105 81.2508 -162.3086 -179.5631 -60.2681 60.7903 -58.3722 60.9229 -178.0188 68.6132 -172.0917 -51.0334 61.4747 -177.7348 -58.2843 -177.0859 -56.2954 63.1551 -57.1118 63.6787 -176.8707 -35.3913 -154.5858 82.8585 -160.96 79.8455 -42.7102 78.8849 -40.3096 -162.8653 -53.6273 176.6429 62.2961 -176.6322 53.638 -60.7088 66.0664 -63.6633 -178.0101 174.2223 53.6916 -64.6393 -65.1375 174.3317 56.0009 53.5565 -66.9742 174.695 50.2101 -73.3662 170.1731 177.891 54.3147 -62.146 -66.5256 169.8981 53.4374 -23.73 160.5233 -151.4228 32.8305 92.2466 -83.5001 -51.8574 71.6133 -173.6409 69.4153 -167.1139 -52.3681 -175.0586 -51.5879 63.158 140.3536 -38.4318 19.3457 -159.4397 -97.8807 83.334 9.7446 -171.434 128.6417 -52.5369 -109.0525 69.7689 44.9321 -75.5579 167.7125 166.9671 46.4771 -70.2525 -76.2911 163.219 46.4894 -0.9919 179.2672 -179.6226 0.6365 4.1256 -178.3386 179.9972 -2.467 177.9346 -1.5994 2.0928 -177.4411 -14.673 167.7406 106.463 -71.1234 -136.8002 45.6134 1.4506 -178.6628 179.0992 -1.0142 -0.6493 179.6111 178.9012 -0.8385 179.7226 0.0346 -0.1645 -179.8525 179.8696 -0.4424 -0.3949 179.2931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13536 LenP2D= 43699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00171 0.00280 0.00508 0.00556 0.00639 0.00919 0.01065 0.01101 0.01180 0.01563 0.01611 0.01775 0.02073 0.02083 0.02099 0.02182 0.02192 0.02217 0.02228 0.02638 0.02807 0.02871 0.02961 0.03174 0.03461 0.03783 0.03978 0.04180 0.04416 0.04552 0.04661 0.04809 0.04903 0.05057 0.05177 0.05249 0.05381 0.05542 0.05586 0.05652 0.05718 0.05932 0.05943 0.06098 0.06735 0.07631 0.07706 0.07919 0.08070 0.08186 0.08327 0.08405 0.08988 0.09528 0.11033 0.11612 0.11666 0.13414 0.13848 0.14872 0.15633 0.15952 0.15984 0.16000 0.16005 0.16031 0.16043 0.16080 0.16326 0.16693 0.17224 0.18588 0.19010 0.19978 0.20967 0.21613 0.22639 0.23164 0.24086 0.24514 0.24688 0.25302 0.26486 0.27129 0.27209 0.27438 0.28074 0.28298 0.28680 0.29026 0.29372 0.29794 0.30519 0.30572 0.31418 0.33348 0.33614 0.33931 0.33935 0.33955 0.34009 0.34039 0.34074 0.34087 0.34115 0.34152 0.34180 0.34207 0.34324 0.34383 0.34633 0.34936 0.35100 0.35311 0.35349 0.35508 0.37029 0.39711 0.41109 0.42671 0.44252 0.46205 0.46827 0.48093 0.50787 0.52905 0.53868 0.58524 RFO step: Lambda=-1.24050814D-07. 1 2 0.00134240 0.00000090 0.00000058 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 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1.89204 1.86686 1.88640 2.11375 2.11190 2.05651 1.97728 1.89847 1.92954 1.89279 1.91078 1.85022 2.12765 2.09455 2.06084 2.13523 2.12655 2.02134 2.13502 2.08840 2.05976 2.11130 2.10308 2.06881 2.07633 2.09923 2.10763 2.04305 2.14747 2.09266 3.06642 1.00221 -1.13253 -3.13896 -0.00100 -1.07605 2.91533 0.95180 3.09308 0.80128 -1.16225 1.07901 -1.21279 3.10687 0.97835 -1.12188 3.11529 2.90603 0.80580 -1.24022 -1.20662 2.97633 0.93032 -2.89658 -0.70815 1.29544 1.36912 -2.72564 -0.72205 -0.81900 1.36943 -2.91017 3.05134 -1.13565 0.98782 -1.10064 0.99555 3.11902 1.13669 -3.05030 -0.92683 1.05359 -3.10756 -1.01265 -3.08937 -0.96732 1.12759 -0.97099 1.15106 -3.03722 -0.57658 -2.69649 1.48766 -2.78524 1.37804 -0.72099 1.38096 -0.73895 -2.83798 -0.94972 3.07930 1.05788 -3.11951 0.90951 -1.11190 1.11775 -1.13641 3.12536 3.02547 0.90910 -1.14323 -1.14294 3.02388 0.97154 0.91696 -1.19941 3.03145 0.90781 -1.24207 3.01233 3.13787 0.98799 -1.04080 -1.09112 3.04219 1.01340 -0.38673 2.80453 -2.62087 0.57040 1.61674 -1.47518 -0.92671 1.21207 -3.04983 1.17362 -2.97079 -0.94950 -3.07089 -0.93211 1.08918 2.51351 -0.62118 0.37657 -2.75812 -1.62801 1.52048 0.12343 -3.02520 2.25357 -0.89506 -1.94678 1.18777 0.80754 -1.29869 2.95969 2.93531 0.82907 -1.19574 -1.29584 2.88111 0.85630 0.01737 -3.13772 -3.11605 0.01204 0.06669 -3.09320 -3.12305 0.00025 3.09427 -0.04452 0.00077 -3.13802 -0.27595 2.88360 1.83350 -1.29013 -2.43837 0.72118 -0.00097 3.13811 3.12302 -0.02109 -0.00105 -3.14058 3.13778 -0.00176 3.13877 0.00068 -0.00036 -3.13844 -3.13755 0.00031 0.00197 3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.007472 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.302440e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 8 39 21 45 4 7 8 13 5 9 22 6 11 23 10 14 24 10 25 26 12 27 12 28 29 30 31 15 32 33 17 34 35 36 16 18 16 37 38 19 40 41 20 42 21 43 21 44 1.4636 0.9898 1.4095 0.9892 1.5664 1.5448 1.554 1.5517 1.5366 1.5518 1.1155 1.5621 1.5436 1.1114 1.5578 1.5381 1.1165 1.5533 1.1112 1.1067 1.5439 1.117 1.5355 1.1048 1.1084 1.1074 1.1064 1.5415 1.1068 1.1097 1.3529 1.1031 1.103 1.1044 1.4294 1.4183 1.5278 1.1104 1.107 1.4138 1.098 1.0959 1.4103 1.0946 1.4086 1.0957 1.4136 1.098 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 8 21 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 11 5 5 5 10 10 14 3 3 3 10 10 25 1 1 1 3 3 12 4 4 4 12 12 28 6 6 6 7 7 30 5 5 5 15 15 32 8 8 9 3 3 3 34 34 35 6 6 16 11 11 11 16 16 37 14 14 15 12 12 40 14 14 20 16 16 21 18 18 21 2 2 19 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 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 45 7 8 13 8 13 13 5 9 22 9 22 22 6 11 23 11 23 23 10 14 24 14 24 24 10 25 26 25 26 26 3 12 27 12 27 27 12 28 29 28 29 29 7 30 31 30 31 31 15 32 33 32 33 33 9 17 17 34 35 36 35 36 36 16 18 18 16 37 38 37 38 38 15 19 19 40 41 41 20 42 42 21 43 43 21 44 44 19 20 20 109.3319 110.5935 108.271 99.3921 113.6105 115.6624 110.7582 108.8056 112.2402 104.013 106.2967 120.0767 106.6123 106.7662 108.4054 113.6934 108.9894 109.1717 108.8829 107.6089 111.9259 111.4898 105.4025 114.0884 106.2106 107.0676 111.4096 109.0129 110.5575 109.0011 109.839 106.8985 111.4171 115.9391 108.9735 103.6938 108.2746 108.2104 103.1543 113.0768 110.9557 112.2212 110.4515 107.0335 112.8107 109.2449 109.8857 110.3877 108.011 106.2884 110.1737 110.6258 109.1577 109.5272 110.2069 107.1007 108.2598 125.0822 126.6565 109.1382 112.0911 111.9695 108.4087 106.9659 108.0803 121.1165 120.9966 117.8279 113.2776 108.7632 110.5617 108.4594 109.4832 106.0133 121.9001 120.0104 118.0818 122.3461 121.8307 115.819 122.3278 119.656 118.016 120.9715 120.4902 118.5381 118.969 120.28 120.7508 117.0613 123.0452 119.8933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 39 39 39 45 45 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 22 22 22 3 3 3 5 5 5 22 22 22 4 4 4 11 11 11 23 23 23 4 4 4 6 6 6 23 23 23 5 5 5 14 14 14 24 24 24 5 5 10 10 24 24 3 3 3 25 25 25 26 26 26 1 1 3 3 27 27 4 4 28 28 29 29 5 5 5 32 32 32 33 33 33 8 8 9 9 6 6 18 18 6 6 16 16 11 11 37 37 38 38 14 14 15 15 14 14 42 42 16 16 43 43 18 18 44 1 1 1 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 8 8 8 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 12 27 19 20 5 9 22 5 9 22 5 9 22 10 25 26 10 25 26 10 25 26 1 12 27 1 12 27 1 12 27 34 35 36 34 35 36 34 35 36 6 11 23 6 11 23 6 11 23 12 28 29 12 28 29 12 28 29 10 14 24 10 14 24 10 14 24 15 32 33 15 32 33 15 32 33 7 30 31 7 30 31 7 30 31 16 18 16 18 16 18 6 30 31 6 30 31 6 30 31 9 17 9 17 9 17 8 17 8 17 8 17 16 37 38 16 37 38 16 37 38 40 41 40 41 15 19 15 19 20 42 20 42 14 19 14 19 14 19 21 43 21 43 21 44 21 44 2 20 2 20 2 19 2 175.7865 57.52 -64.8047 -179.8433 -0.0503 -61.659 167.0337 54.5311 177.2186 45.9113 -66.5912 61.8216 -69.4857 178.0117 56.0457 -64.2859 178.4825 166.4895 46.1579 -71.0737 -69.1381 170.5303 53.2988 -166.0092 -40.6162 74.1677 78.3951 -156.2119 -41.428 -46.985 78.408 -166.8081 174.7874 -65.1066 56.5547 -63.1001 57.0059 178.6672 65.0936 -174.8004 -53.1391 60.3995 -178.0002 -57.9744 -176.9764 -55.3761 64.6496 -55.6003 66.0 -173.9742 -32.9982 -154.4464 85.2798 -159.5345 79.0173 -41.2565 79.1651 -42.2831 -162.5569 -54.4599 176.3928 60.5668 -178.7976 52.0552 -63.7709 63.9816 -65.1657 179.0082 173.3251 52.0749 -65.5301 -65.5019 173.2478 55.6429 52.5216 -68.7286 173.6664 52.0398 -71.1305 172.6258 179.8124 56.6421 -59.6016 -62.4913 174.3384 58.0948 -22.086 160.7667 -150.0818 32.771 92.7149 -84.4324 -53.092 69.4405 -174.7442 67.2466 -170.2209 -54.4057 -175.9415 -53.409 62.4062 144.0851 -35.4926 21.642 -157.9357 -93.1877 87.2346 7.0044 -173.4263 129.0298 -51.4009 -111.6252 67.944 46.3447 -74.3312 169.6544 168.2482 47.5723 -68.4421 -74.1713 165.1528 49.1384 0.9761 -179.7919 -178.524 0.708 3.8145 -177.2174 -178.9506 0.0175 177.282 -2.5552 0.0437 -179.7936 -15.8819 165.1309 104.9659 -74.0213 -139.783 41.2298 -0.0611 179.7918 178.946 -1.2011 -0.061 -179.9393 179.7788 -0.0995 179.8438 0.0439 -0.012 -179.8118 -179.771 0.0164 0.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:17,13,15,20,11,18,10,7,9,19,12,16,21,14,6,5,4,8,3,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:45OOCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3;s4;s6s7;s5;s8s9;s3;s6;s11;s14s15;s12;s14;s16;s18;s2s19s20;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s1;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.958391 0.000000 2.459381 8.539937 0.000000 3.648959 7.929944 1.545441 0.000000 4.941434 6.452361 2.551819 1.529288 0.000000 5.422696 5.709503 3.005674 2.509298 1.558927 0.000000 3.262578 8.036528 1.534415 2.491219 2.993587 2.588831 0.000000 1.415009 9.996781 1.545284 2.363992 3.784721 4.357702 2.592284 0.000000 3.651729 9.023187 2.418597 1.528621 2.636677 3.948636 3.774441 2.488868 0.000000 4.684960 6.535543 2.548195 2.920202 2.568149 1.552384 1.540732 3.936371 4.381175 0.000000 6.171914 6.183152 3.921140 2.544908 1.529982 2.513972 4.404804 4.900773 3.141860 3.901836 0.000000 2.452274 10.242442 2.382774 2.360462 3.793738 4.822136 3.763931 1.518607 1.515723 4.828092 4.551556 0.000000 2.799852 8.623326 1.553010 2.607461 3.103859 3.696283 2.515358 2.546981 3.054459 3.094482 4.508114 3.076940 0.000000 6.864338 4.183702 4.431419 3.873966 2.546429 1.526428 3.967385 5.845636 5.171227 2.597784 2.912428 6.214513 4.826706 0.000000 7.407291 4.879966 5.048043 3.876867 2.500728 2.996301 5.330446 6.223558 4.523996 4.430696 1.525763 5.951271 5.355023 2.560087 0.000000 7.685961 3.674143 5.230281 4.360598 2.870268 2.551943 5.092668 6.585059 5.377130 3.857377 2.546056 6.649113 5.520942 1.412327 1.509247 0.000000 2.980987 11.487241 3.665122 3.656018 5.043069 6.144813 5.026168 2.548041 2.517063 6.153881 5.634067 1.338104 4.140755 7.514218 7.037687 7.863486 0.000000 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11.090187 0.000000 2.493635 8.646238 0.000000 3.718346 8.022590 1.566429 0.000000 5.011834 6.539756 2.576190 1.536572 0.000000 5.447879 5.798678 3.009051 2.513335 1.562081 0.000000 3.261255 8.128293 1.544812 2.521396 3.020426 2.591429 0.000000 1.463590 10.106691 1.554042 2.379759 3.807544 4.370891 2.623132 0.000000 3.751046 9.149619 2.457436 1.551804 2.675655 3.982115 3.822480 2.495365 0.000000 4.698396 6.617261 2.559455 2.945494 2.585378 1.557808 1.553251 3.968303 4.429502 0.000000 6.278303 6.231919 3.969584 2.578765 1.543613 2.531116 4.450860 4.951169 3.202486 3.931088 0.000000 2.549994 10.392083 2.436106 2.418744 3.855493 4.881611 3.835601 1.543888 1.535483 4.899685 4.641208 0.000000 2.825706 8.773236 1.551673 2.609285 3.131214 3.722509 2.548190 2.525348 3.059469 3.128400 4.545956 3.062208 0.000000 6.906221 4.261612 4.451690 3.892915 2.562476 1.538122 3.976708 5.873727 5.224129 2.597787 2.921949 6.289212 4.877605 0.000000 7.513146 4.922482 5.099942 3.920201 2.529833 3.032954 5.379530 6.279956 4.595614 4.459783 1.541471 6.044843 5.400238 2.585637 0.000000 7.769318 3.715023 5.276491 4.402616 2.903614 2.584851 5.128453 6.638173 5.453188 3.875608 2.563535 6.746303 5.582558 1.429417 1.527808 0.000000 3.058838 11.667523 3.719691 3.740286 5.134979 6.226403 5.095753 2.571909 2.582299 6.231195 5.770572 1.352854 4.118329 7.614922 7.175302 7.996338 0.000000 7.667492 3.747517 5.342105 5.070460 3.872664 2.573758 4.520974 6.787357 6.491076 3.004682 4.333537 7.417712 5.705440 1.418284 3.861615 2.438758 8.764452 0.000000 9.127265 2.403553 6.638749 5.814705 4.306792 3.878937 6.392708 8.033328 6.831013 5.019938 3.850834 8.147066 6.842655 2.462409 2.523182 1.413765 9.385077 2.798763 0.000000 9.043759 2.481533 6.696721 6.342692 5.021756 3.884126 5.922472 8.161259 7.691234 4.391900 5.211123 8.715787 6.948672 2.477883 4.367325 2.840678 10.051433 1.410337 2.442793 0.000000 9.698365 1.409467 7.252684 6.650555 5.190041 4.390954 6.731795 8.707675 7.831554 5.234308 5.008497 9.032054 7.443276 2.853720 3.833808 2.456086 10.323890 2.432841 1.408564 1.413648 0.000000 4.019831 8.213081 2.163035 1.115508 2.141376 2.658131 2.657616 2.596666 2.156654 3.181326 2.835664 2.778105 3.530608 4.076966 4.259329 4.660016 4.021602 5.183721 6.055109 6.473906 6.838522 0.000000 5.126246 6.501038 2.792134 2.169674 1.111352 2.190633 3.384642 4.123480 2.976515 2.851002 2.157725 4.115265 2.743517 2.840111 2.676827 3.044790 5.327243 4.057715 4.328089 5.101920 5.205947 3.065424 0.000000 5.625586 6.188228 3.348133 2.689825 2.147797 1.116475 2.809008 4.443195 4.148526 2.155081 2.737322 4.973485 4.410277 2.149506 3.453984 3.089313 6.288896 3.017563 4.324893 4.285346 4.811419 2.351242 3.073839 0.000000 3.546128 8.453244 2.177062 2.776713 3.437549 2.888611 1.111176 2.771750 4.063570 2.184303 4.653276 3.999085 3.500235 4.305399 5.701548 5.463299 5.210461 4.822602 6.729542 6.226291 7.057921 2.441365 4.075841 2.654091 0.000000 3.100081 8.763579 2.193635 3.499493 4.021118 3.541643 1.106740 2.981256 4.634612 2.191865 5.501425 4.378106 2.747569 4.782013 6.352539 6.003183 5.513202 5.105464 7.193920 6.468355 7.398541 3.692816 4.202533 3.821214 1.781720 0.000000 2.110205 10.268650 2.179790 2.698949 4.136391 4.473429 2.733337 1.117036 3.010061 4.132676 5.153214 2.170079 3.478216 6.011171 6.547450 6.841268 3.061026 6.868096 8.233970 8.260364 8.862417 2.425136 4.696052 4.269644 2.416482 3.157705 0.000000 4.632489 9.354938 3.423352 2.229950 3.142563 4.456810 4.640352 3.320138 1.104802 5.162514 3.155134 2.204858 4.152959 5.597786 4.607341 5.645450 2.908937 6.929281 6.984340 8.064039 8.080925 2.426544 3.616987 4.431286 4.690215 5.534833 3.565798 0.000000 4.200460 9.069029 2.922291 2.206145 2.856438 4.320388 4.354633 3.184635 1.108434 4.770157 3.328300 2.185344 2.954062 5.374817 4.486581 5.442501 2.977481 6.662670 6.750466 7.774232 7.805471 3.078113 2.749599 4.722353 4.816240 5.085851 3.922880 1.779510 0.000000 4.922804 6.493918 2.891747 3.445692 2.914385 2.188699 2.199420 4.389595 4.769727 1.107425 4.301035 5.253979 2.869780 2.820618 4.601539 3.976310 6.543603 3.110430 5.004944 4.358190 5.167662 3.961645 2.740692 3.076757 3.102372 2.496112 4.787628 5.611692 4.869466 0.000000 5.392507 6.504011 3.498163 3.912985 3.536965 2.196209 2.167802 4.762084 5.433065 1.106378 4.720027 5.827299 4.124429 2.852909 5.113616 4.267069 7.145664 2.760114 5.230186 4.103958 5.173211 3.929899 3.876793 2.469112 2.453296 2.516603 4.747937 6.103406 5.846538 1.771370 0.000000 6.326179 7.086360 4.250167 2.787201 2.193481 3.502946 5.050247 5.000245 2.823160 4.762084 1.106785 4.350845 4.708455 3.982766 2.177529 3.500072 5.305188 5.400090 4.683295 6.242316 5.935396 3.154431 2.559380 3.707428 5.275914 6.074367 5.291792 2.565947 2.784796 5.059732 5.646422 0.000000 6.541523 6.432026 4.314128 2.869407 2.176773 2.718482 4.609757 5.135541 3.575196 4.174798 1.109666 4.896606 5.191978 3.167406 2.188414 2.941137 6.009274 4.477653 4.152112 5.362723 5.221477 2.675663 3.076261 2.456206 4.545830 5.709037 5.096251 3.317940 3.985071 4.779940 4.797741 1.782868 0.000000 2.508519 9.487269 2.178695 3.546862 4.147469 4.503629 2.804670 2.790613 3.972105 3.577201 5.608509 3.613149 1.103060 5.648258 6.433737 6.484967 4.497761 6.290819 7.699286 7.540685 8.168496 4.330093 3.778976 5.151956 3.758197 2.551254 3.720273 5.071700 3.918724 3.238208 4.404427 5.804134 6.202576 0.000000 3.890544 7.865211 2.216246 2.932226 2.874402 3.329199 2.800648 3.505962 3.606980 2.791851 4.281352 3.972711 1.103039 4.209397 4.843124 4.873404 5.080747 4.970237 6.033377 6.118482 6.577822 3.901966 2.212087 4.228471 3.852366 3.051048 4.354222 4.631339 3.343564 2.219959 3.791099 4.572298 5.046856 1.789385 0.000000 3.025077 9.324703 2.215780 2.865025 3.482242 4.429940 3.522208 2.735992 2.729032 4.106441 4.674049 2.719218 1.104424 5.537168 5.572163 6.018417 3.554040 6.505307 7.279470 7.692044 8.028582 3.873311 2.992759 5.096457 4.361237 3.785550 3.808643 3.803620 2.330944 3.849284 5.150020 4.575825 5.403334 1.774111 1.786784 0.000000 7.625950 5.182311 5.293705 4.238168 2.879507 3.623737 5.746811 6.495428 4.704037 4.851476 2.170302 6.157296 5.281156 3.191253 1.110388 2.154407 7.217679 4.393612 2.901444 4.817826 4.201531 4.813233 2.588469 4.264092 6.239984 6.637537 6.934292 4.816159 4.330513 4.756809 5.610366 2.420775 3.084423 6.313210 4.633538 5.315033 0.000000 8.430024 4.947333 6.056288 4.754570 3.491777 3.949005 6.340436 7.132283 5.290660 5.445203 2.190907 6.782330 6.440898 3.395710 1.106955 2.165108 7.839660 4.546703 2.693221 4.835136 4.067266 4.946230 3.739960 4.156865 6.548381 7.350169 7.318204 5.092556 5.215716 5.661293 6.019266 2.580449 2.469591 7.491453 5.929879 6.552580 1.771006 0.000000 0.989806 11.989227 3.350243 4.379496 5.777811 6.288249 4.143538 2.020135 4.162325 5.618317 6.934775 2.737004 3.728356 7.776113 8.248370 8.597432 2.815515 8.575375 9.976350 9.959876 10.592463 4.567423 5.944549 6.371770 4.264640 3.998983 2.406200 4.905645 4.656773 5.896810 6.285616 6.884596 7.134296 3.424977 4.816748 3.745987 8.373307 9.112972 0.000000 2.848534 12.527771 4.223709 4.547640 5.999523 6.953566 5.467027 2.847618 3.581246 6.759472 6.755254 2.150698 4.583223 8.397686 8.164710 8.894734 1.098048 9.463566 10.293650 10.792047 11.162727 4.754962 6.183556 6.989952 5.537418 5.698927 3.240309 3.959421 3.986056 7.067619 7.603156 6.357709 6.957090 4.714087 5.632631 4.097261 8.219233 8.864320 2.275672 0.000000 4.127838 11.978850 4.540298 4.277115 5.533431 6.784931 5.977571 3.571832 2.863416 6.979269 5.921955 2.143610 4.835704 8.080958 7.289433 8.282481 1.095895 9.317585 9.635610 10.542721 10.679333 4.586173 5.685109 6.856708 6.104489 6.478415 4.034379 2.887494 3.051553 7.262414 7.939656 5.270176 6.186887 5.324493 5.697789 4.112208 7.264846 7.850164 3.878518 1.858731 0.000000 7.334541 4.628782 5.192924 5.199934 4.248273 2.776829 4.110569 6.588942 6.702742 2.662254 4.975688 7.429053 5.610798 2.178494 4.757224 3.436483 8.779631 1.094565 3.893148 2.153447 3.414852 5.247221 4.474213 3.119903 4.369235 4.524181 6.607869 7.231210 6.964050 2.835387 2.060209 6.038548 5.057095 6.032102 4.959355 6.534169 5.286889 5.503404 8.246680 9.372581 9.442336 0.000000 9.872592 2.589829 7.391789 6.439092 4.936153 4.766167 7.300346 8.735258 7.278409 5.992179 4.207709 8.683174 7.543072 3.459504 2.719142 2.184305 9.855218 3.894299 1.095684 3.426272 2.158522 6.706152 4.903918 5.180457 7.638271 8.138829 8.967029 7.323329 7.111488 5.953003 6.278619 4.854487 4.533909 8.455139 6.740383 7.854608 2.922677 2.522769 10.691279 10.818531 9.993248 4.988556 0.000000 9.707619 2.753937 7.458902 7.247572 5.998116 4.754071 6.532877 8.916720 8.646585 5.017983 6.277484 9.588518 7.689424 3.466950 5.465308 3.938641 10.934227 2.180897 3.442821 1.098006 2.188905 7.344935 6.065233 5.101969 6.812829 6.948180 8.983088 9.060315 8.752321 4.947188 4.533356 7.320481 6.388954 8.172699 6.853654 8.501027 5.892758 5.911446 10.635867 11.622031 11.480291 2.478184 4.336604 0.000000 11.487785 0.989216 9.093527 8.594649 7.152465 6.251176 8.432998 10.571027 9.806224 6.896340 6.984699 10.976248 9.219701 4.733720 5.756364 4.437323 12.278953 3.938237 3.241210 2.541501 1.986447 8.756199 7.120683 6.620102 8.745064 8.980657 10.704546 10.066675 9.762127 6.754916 6.639751 7.893104 7.149235 9.851585 8.300279 9.850605 6.038391 5.850341 12.405825 13.093747 12.654527 4.645291 3.560776 2.392377 0.000000 0.8630628 0.1518813 0.1351386 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= 245 245 246 247 248 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13481 LenP2D= 43396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.22D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 247 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.210873923153 -887.343794982004 -0.132921058851 -887.632065011744 -0.288270029740 -887.641559020701 -0.009494008957 -887.649550049964 -0.007991029263 -887.650649053419 -0.001099003454 -887.650697236723 -0.000048183304 -887.650702199196 -0.000004962473 -887.651364368521 -0.000662169326 -887.651365230676 -0.000000862155 -887.651365112597 0.000000118079 -887.651365558158 -0.000000445561 -887.651365571154 -0.000000012997 -887.651365572160 -0.000000001005 -887.651365572361 -0.000000000201 -887.651365572346 0.000000000015 -887.651365572391 -0.000000000045 -887.651365572 17 8.842343876354e+02 -5.501025031513e+03 2.012008123252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95073584e-01 -2.14260842e-01 6.38588067e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007693589 -0.022593678 -0.016931471 -0.028111445 0.019003969 -0.008078152 -0.003813924 -0.013160655 0.002549201 -0.010745799 0.001726407 -0.008215522 0.001372618 -0.000847995 0.012032772 0.002447241 -0.001640324 -0.006422339 -0.001560762 0.000008931 -0.000006669 -0.013917849 0.012490491 -0.005231817 -0.001366389 -0.001285353 0.005928420 -0.002458451 0.000221023 -0.000193550 -0.001142135 -0.000715320 -0.002623963 -0.001693497 0.013001341 0.000425215 0.002424634 0.002815822 0.002424977 0.008732347 -0.003993077 0.002171328 0.000752708 0.002775993 0.002673415 -0.004352878 0.001530785 -0.003256894 0.007679070 -0.000102388 0.001595035 0.000266283 -0.002783025 -0.000333975 0.001887560 0.009635284 -0.000480971 0.007886227 -0.015913543 0.004952843 0.016098375 0.000822555 0.002004467 0.000311051 -0.003833854 0.006351520 -0.000639427 -0.001763514 -0.007906739 0.005668999 0.002928849 0.008584704 0.002396623 0.001590899 0.008441789 0.002129975 -0.005822385 -0.002721692 -0.005002085 -0.000528584 0.012394590 0.000513206 0.007692109 0.000107487 -0.001634070 0.003888319 -0.006613491 -0.002115643 -0.000381635 -0.006747802 -0.005180578 -0.004485200 0.003244614 0.005085687 0.004804850 -0.001966199 0.000714046 -0.001039931 0.007501603 0.004204204 -0.003531392 0.001482277 -0.007368867 0.000692092 0.000331178 0.004790472 0.004655104 -0.002016228 0.000189576 0.004024860 -0.006812378 -0.005519355 0.005421813 0.000005652 0.016595161 -0.002101815 0.002839744 0.009597069 -0.002298111 -0.000290369 0.003017932 0.006669489 -0.001461626 0.004720247 -0.004638906 0.000558024 -0.003006694 0.004365728 -0.000845288 -0.005919388 -0.006300206 0.000427916 -0.011625665 -0.011005823 0.000128364 0.028111445 0.006761690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.664965920914 -887.664998966940 -0.000033046025 -887.664998936110 0.000000030830 -887.664999110773 -0.000000174663 -887.664999126935 -0.000000016161 -887.664999129611 -0.000000002676 -887.664999129784 -0.000000000173 -887.664999129812 -0.000000000028 -887.664999130 8 8.830643145067e+02 -5.463786409067e+03 1.994091044035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.786807 -18.757844 -9.959947 -9.947940 -9.911294 -9.908325 -9.904826 -9.902008 -9.901979 -9.901392 -9.899157 -9.897180 -9.896942 -9.896253 -9.895380 -9.892203 -9.890227 -9.888969 -9.888757 -9.885906 -9.869577 -0.963318 -0.926606 -0.789938 -0.774681 -0.736297 -0.715904 -0.691442 -0.678803 -0.658378 -0.649218 -0.622719 -0.610255 -0.589714 -0.566050 -0.548236 -0.540484 -0.511921 -0.503020 -0.488187 -0.475118 -0.466175 -0.444187 -0.431271 -0.424800 -0.417968 -0.409089 -0.401978 -0.393158 -0.387540 -0.375622 -0.368277 -0.365613 -0.359614 -0.355627 -0.345962 -0.336556 -0.334785 -0.328938 -0.324769 -0.318191 -0.312356 -0.306494 -0.304638 -0.299202 -0.287343 -0.285247 -0.279783 -0.274828 -0.269133 -0.263153 -0.251576 -0.240871 -0.216501 -0.215396 -0.213142 -0.185734 -0.033966 -0.029048 -0.017656 0.036368 0.038276 0.079077 0.081470 0.089833 0.093345 0.097069 0.103099 0.110965 0.112609 0.116378 0.125192 0.132201 0.134443 0.137566 0.138189 0.144848 0.149904 0.153243 0.155811 0.158207 0.166994 0.169846 0.176989 0.178375 0.184236 0.187838 0.193147 0.195862 0.201332 0.209607 0.216762 0.219771 0.224326 0.229363 0.231398 0.235063 0.241105 0.253309 0.256525 0.260003 0.272277 0.276679 0.277873 0.284262 0.291309 0.293007 0.303589 0.313094 0.315988 0.321989 0.333724 0.337518 0.342472 0.348623 0.352594 0.358178 0.361201 0.367642 0.370675 0.372646 0.381936 0.388629 0.396381 0.401572 0.403237 0.412859 0.418806 0.421089 0.424347 0.435974 0.439020 0.447514 0.452521 0.465298 0.470292 0.473816 0.476382 0.492302 0.508599 0.514381 0.517282 0.530728 0.532345 0.548832 0.551185 0.562083 0.572323 0.584545 0.590815 0.599322 0.604743 0.613096 0.636203 0.639306 0.641969 0.677519 0.688657 0.701200 0.711398 0.714377 0.731018 0.744050 0.764317 0.776466 0.798078 0.818835 0.825472 0.845994 0.862546 0.868999 0.891750 0.898831 0.903597 0.925038 0.932782 0.946904 0.958689 0.961507 0.979487 0.995273 0.998193 1.003912 1.030612 1.040266 1.055350 1.064980 1.075550 1.092294 1.099117 1.107585 1.112277 1.122994 1.133987 1.143188 1.169600 1.180596 1.205995 1.211759 1.230356 1.232301 1.246906 1.249833 1.263583 1.309090 1.341454 1.348262 1.357564 1.374353 1.439647 1.452632 1.484469 1.539451 1.623410 1.645799 1.736602 1.784592 22.331605 22.446629 22.522012 22.552462 22.582098 22.611974 22.630907 22.645503 22.665694 22.674237 22.690778 22.705149 22.711240 22.713372 22.728562 22.739006 22.760774 22.770065 22.811095 41.524703 41.550080 29.117041 29.117883 15.956791 15.958210 15.955805 15.954594 15.958005 15.957544 15.954387 15.953858 15.954299 15.956625 15.955874 15.956904 15.956558 15.953045 15.956821 15.955207 15.957279 15.956870 15.955740 2.582385 2.523073 1.356378 1.468154 1.461644 1.391061 1.512151 1.559004 1.625364 1.551462 1.485158 1.449036 1.491852 1.446752 1.425513 1.618735 1.390757 1.424848 1.530775 1.244847 1.382658 1.304292 1.168023 1.194349 1.155997 1.270175 1.122017 1.066648 1.231181 1.259865 1.180591 1.168054 1.066093 1.374713 1.255122 1.316629 1.182492 1.572722 1.275181 1.351615 1.403737 1.418087 1.598612 1.524806 1.427827 1.301764 1.475820 1.562824 1.415942 1.318800 1.565055 1.476731 1.597576 1.819516 1.179352 1.609003 1.352329 1.333036 1.629912 1.466961 1.414977 1.233630 1.144275 1.299902 1.415568 1.137404 1.407508 1.319337 1.164581 1.147450 1.254221 1.187504 1.238069 1.213176 1.326980 1.202389 1.431110 1.507011 1.245879 1.363280 1.595905 1.226849 1.328331 1.093993 1.412306 1.311753 1.359478 1.716559 1.459050 1.546272 1.271167 1.350692 1.151568 1.474446 1.455573 1.681810 1.301651 1.503950 1.569376 1.387393 1.514306 1.327331 1.466167 1.428028 1.541607 1.426996 1.459429 1.476843 1.400191 1.889214 1.871891 1.622334 1.772765 1.707993 1.738011 1.866560 1.590883 1.827166 1.830556 1.836556 2.033708 1.978739 2.093057 2.064815 2.065019 1.886250 2.058715 1.601758 2.292276 2.324909 2.347203 2.015117 1.813483 2.100778 2.085639 1.804830 2.146102 2.131495 1.796162 2.063159 2.194271 1.943197 2.068712 2.196904 2.088651 2.327268 1.991976 2.008534 2.019778 2.405068 2.530646 2.286606 2.349667 3.026652 2.118232 2.307332 2.137075 2.174628 2.278377 2.467931 2.276664 2.333711 2.364054 2.252027 2.256474 2.365955 2.339490 2.364144 2.763181 2.768144 3.002117 2.881226 3.004288 2.562979 2.965228 2.887470 2.800731 3.136924 2.978536 2.988612 2.774759 2.852844 3.045556 3.020250 2.958224 2.745375 2.905086 2.848515 2.829791 2.782746 2.957105 2.772128 2.678556 2.657389 2.685536 2.790966 2.741895 2.754996 2.761844 2.766433 2.764056 2.860828 2.778002 2.852681 2.952013 2.949460 2.834210 2.910075 3.015487 2.978044 2.888801 3.050561 3.403467 3.222517 4.925806 4.939521 57.409645 57.407391 57.412861 57.410720 57.410051 57.411962 57.409121 57.412221 57.405379 57.397680 57.401726 57.384492 57.400134 57.392219 57.393412 57.385898 57.389989 57.395925 57.384855 105.845586 105.845741 8.830643145067D+02 PT5421.900S 2017-05-30T21:36:33.000+02:00 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.419051 -0.416181 0.468372 -0.192996 -0.111008 -0.181846 -0.556385 -0.441569 -0.742749 -0.501492 -0.535114 0.659769 -0.829251 0.261187 -0.584895 0.301468 -0.848084 -0.368072 -0.552628 -0.493831 0.328568 0.243259 0.253773 0.218536 0.196973 0.230209 0.224817 0.228535 0.249183 0.233757 0.193501 0.229473 0.223761 0.249713 0.222481 0.235965 0.229754 0.231157 0.346101 0.216615 0.239228 0.230481 0.257733 0.217569 0.353215 0.00000 -9.90833 -9.90483 -9.90201 -9.90198 -9.90139 -9.89916 -9.89718 -9.89694 -9.89625 -9.89538 -9.89220 -9.89023 -9.88897 -9.88876 -9.88591 -9.86958 -0.96332 -0.92661 -0.78994 -0.77468 -0.73630 -0.71590 -0.69144 -0.67880 -0.65838 -0.64922 -0.62272 -0.61026 -0.58971 -0.56605 -0.54824 -0.54048 -0.51192 -0.50302 -0.48819 -0.47512 -0.46618 -0.44419 -0.43127 -0.42480 -0.41797 -0.40909 -0.40198 -0.39316 -0.38754 -0.37562 -0.36828 -0.36561 -0.35961 -0.35563 -0.34596 -0.33656 -0.33479 -0.32894 -0.32477 -0.31819 -0.31236 -0.30649 -0.30464 -0.29920 -0.28734 -0.28525 -0.27978 -0.27483 -0.26913 -0.26315 -0.25158 -0.24087 -0.21650 -0.21540 -0.21314 -0.18573 -0.03397 -0.02905 -0.01766 0.03637 0.03828 0.07908 0.08147 0.08983 0.09334 0.09707 0.10310 0.11097 0.11261 0.11638 0.12519 0.13220 0.13444 0.13757 0.13819 0.14485 0.14990 0.15324 0.15581 0.15821 0.16699 0.16985 0.17699 0.17838 0.18424 0.18784 0.19315 0.19586 0.20133 0.20961 0.21676 0.21977 0.22433 0.22936 0.23140 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242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 1.13234 0.85944 0.94437 0.91900 0.98453 1.19053 1.26420 0.21696 0.45549 0.47731 1.13231 0.85944 0.94844 0.89902 1.00274 1.13925 1.31110 0.26229 0.35422 0.52988 1.17436 0.81390 0.72082 0.50960 0.84824 0.86757 0.85977 -0.08091 -0.03178 -0.11891 1.17432 0.81393 0.71468 0.62653 0.87287 0.85139 0.89424 0.03523 0.04055 0.14103 1.17430 0.81397 0.71754 0.60263 0.86432 0.86127 0.89882 0.04218 0.01038 0.12416 1.17431 0.81395 0.71889 0.60308 0.85776 0.86700 0.89542 0.01674 0.08282 0.13351 1.17429 0.81411 0.71954 0.67222 0.86026 0.89962 0.89996 0.10603 0.18549 0.20237 1.17445 0.81384 0.73094 0.69239 0.83364 0.81499 0.89621 0.12052 0.08425 0.22324 1.17425 0.81410 0.71784 0.71089 0.85427 0.90231 0.92188 0.14678 0.18603 0.28970 1.17429 0.81414 0.71960 0.64936 0.86606 0.87572 0.91507 0.10729 0.13861 0.22625 1.17427 0.81415 0.71817 0.67100 0.87243 0.88938 0.90348 0.09577 0.16253 0.20940 1.17451 0.81396 0.75980 0.32317 0.92362 0.87544 0.73921 -0.16397 -0.19985 0.12576 1.17421 0.81425 0.72041 0.72721 0.92719 0.93168 0.85933 0.22999 0.27246 0.15165 1.17436 0.81378 0.74542 0.47694 0.89697 0.90472 0.78911 -0.05562 -0.17422 0.17229 1.17425 0.81414 0.72094 0.66773 0.87946 0.88553 0.91327 0.14183 0.17401 0.20868 1.17440 0.81381 0.75198 0.44189 0.91300 0.89964 0.76360 -0.14195 -0.10907 0.19221 1.17435 0.81423 0.73851 0.66321 0.93166 0.92495 0.78545 0.17529 0.30591 0.31130 1.17436 0.81399 0.74989 0.55602 0.91366 0.93574 0.77016 0.00863 0.16705 0.25617 1.17429 0.81400 0.74336 0.57484 0.91870 0.91931 0.80706 0.11909 0.20966 0.25917 1.17431 0.81411 0.74043 0.55314 0.92144 0.90037 0.81762 0.15329 0.09200 0.28045 1.17446 0.81399 0.77415 0.32530 0.75843 0.95953 0.81019 -0.01325 -0.07669 0.18701 0.51568 0.25993 0.51618 0.24558 0.51200 0.28424 0.51362 0.29528 0.51368 0.25887 0.51217 0.27941 0.51284 0.26034 0.50969 0.25342 0.51414 0.25913 0.51743 0.29131 0.51661 0.26180 0.51397 0.26990 0.50820 0.23917 0.51445 0.27039 0.51259 0.25934 0.51135 0.26534 0.51352 0.25881 0.48902 0.16922 0.51471 0.27759 0.51287 0.25306 0.51863 0.25897 0.51249 0.23258 0.51392 0.26852 0.48575 0.16217 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.444171 -0.438680 0.437333 -0.164784 -0.109582 -0.163485 -0.533874 -0.384476 -0.718047 -0.486375 -0.510578 0.628345 -0.808368 0.256265 -0.579824 0.300505 -0.824853 -0.345680 -0.539482 -0.447161 0.286864 0.224384 0.238236 0.203767 0.191100 0.227455 0.208420 0.226818 0.236885 0.226728 0.191266 0.221594 0.216123 0.252629 0.215151 0.228075 0.223312 0.227663 0.341765 0.207696 0.234070 0.222405 0.254932 0.217555 0.352079 0.00000 2.06657467e-01 -6.85716591e-02 5.11279209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5253 -0.1743 1.2995 1.4125 -120.5947 -121.3139 -129.2061 14.2885 3.6059 -2.8862 3.1102 2.3910 -5.5012 14.2885 3.6059 -2.8862 -6.6931 12.1212 3.4440 -39.8913 -73.2725 28.6050 -3.1935 0.9372 0.9266 -9.1600 -7385.5993 -1505.9364 -416.4550 507.1568 75.3420 47.1409 -3.2483 15.8975 5.1386 -1578.3331 -1581.6217 -330.5231 -33.5827 0.6231 -17.5498 0 -887.6649991 9.538E-9 3.582E-5 2.312349,1.7776486,-4.0899976,10.6231869,2.6808652,-2.1457973 C01 [X(C19H24O2)] 0.2066575 -0.0685717 0.5112792 @ 0.000074525 -0.000052276 -0.000030654 -0.000118925 -0.000008403 -0.000015533 0.000109255 -0.000031276 0.000014994 0.000016458 0.000094145 0.000044464 0.000020031 0.000005157 -0.000042569 -0.000034218 -0.000010879 0.000016191 -0.000010857 0.000020747 -0.000012989 -0.000154289 0.000054119 0.000055331 0.000005087 -0.000091819 0.000016117 0.000021431 0.000009376 0.000003008 -0.000044428 0.000005148 -0.000011928 -0.000036865 0.000049762 -0.000003274 0.000006186 -0.000013660 0.000003938 -0.000017556 -0.000058882 0.000002303 0.000035462 -0.000003876 0.000001581 -0.000006182 0.000039987 0.000001637 0.000000450 0.000030977 0.000004481 0.000071147 0.000007809 0.000006002 0.000002473 0.000008615 -0.000014446 -0.000115096 0.000049999 -0.000025478 0.000174665 -0.000056414 0.000024290 -0.000011359 0.000009534 -0.000028400 -0.000002749 0.000008205 0.000037955 -0.000018263 0.000002208 -0.000025169 0.000004107 -0.000005338 -0.000012744 -0.000006564 0.000008296 0.000017078 0.000018058 -0.000001702 -0.000029119 -0.000004915 0.000002086 -0.000013806 -0.000000870 0.000005930 0.000002833 -0.000000327 -0.000007563 0.000014539 0.000013209 0.000009295 0.000001913 -0.000012621 -0.000010429 0.000000965 0.000007475 0.000005174 -0.000017473 -0.000007838 -0.000001103 0.000001651 0.000028532 -0.000010918 0.000009132 -0.000007622 -0.000009410 0.000004586 -0.000019111 -0.000013628 0.000008056 0.000006622 -0.000012395 -0.000002703 -0.000011482 0.000007965 0.000002520 -0.000013497 -0.000000340 -0.000000369 0.000005525 -0.000021383 0.000003378 -0.000005855 0.000003506 0.000003483 -0.000006652 -0.000022082 -0.000008438 0.000031335 0.000001610 -0.000001098 0.000016108 0.000004127 -0.000006233 260.20209999999986 AuxInfo=1/0/N:17,13,15,20,11,18,10,7,9,19,12,16,21,14,6,5,4,8,3,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:45OOCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3;s4;s6s7;s5;s8s9;s3;s6;s11;s14s15;s12;s14;s16;s18;s2s19s20;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s1;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066439 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:17,13,15,20,11,18,10,7,9,19,12,16,21,14,6,5,4,8,3,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:45OOCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3;s4;s6s7;s5;s8s9;s3;s6;s11;s14s15;s12;s14;s16;s18;s2s19s20;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s1;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21540.inp" -scrdir="/scratch/" chk=000066439-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 000066439 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000037 0.012512 0.003660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.498569e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.9660650947 258 600 258 77 77 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 45 45 45 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 0 260.20209999999986 AuxInfo=1/0/N:17,13,15,20,11,18,10,7,9,19,12,16,21,14,6,5,4,8,3,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:45OOCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3;s4;s6s7;s5;s8s9;s3;s6;s11;s14s15;s12;s14;s16;s18;s2s19s20;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s1;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.090187 0.000000 2.493635 8.646237 0.000000 3.718346 8.022590 1.566429 0.000000 5.011834 6.539756 2.576190 1.536571 0.000000 5.447879 5.798678 3.009051 2.513335 1.562081 0.000000 3.261254 8.128294 1.544811 2.521396 3.020426 2.591430 0.000000 1.463589 10.106691 1.554043 2.379760 3.807544 4.370892 2.623133 0.000000 3.751046 9.149619 2.457437 1.551805 2.675656 3.982115 3.822481 2.495365 0.000000 4.698396 6.617261 2.559455 2.945494 2.585378 1.557808 1.553252 3.968303 4.429502 0.000000 6.278303 6.231919 3.969585 2.578765 1.543613 2.531116 4.450861 4.951169 3.202486 3.931088 0.000000 2.549994 10.392083 2.436106 2.418744 3.855493 4.881611 3.835601 1.543887 1.535483 4.899685 4.641208 0.000000 2.825706 8.773237 1.551672 2.609285 3.131214 3.722509 2.548190 2.525347 3.059469 3.128400 4.545956 3.062208 0.000000 6.906221 4.261612 4.451690 3.892916 2.562476 1.538122 3.976709 5.873728 5.224130 2.597787 2.921949 6.289213 4.877606 0.000000 7.513146 4.922482 5.099943 3.920201 2.529834 3.032954 5.379530 6.279956 4.595615 4.459783 1.541471 6.044843 5.400239 2.585638 0.000000 7.769317 3.715023 5.276491 4.402615 2.903613 2.584851 5.128454 6.638173 5.453188 3.875608 2.563534 6.746303 5.582558 1.429417 1.527807 0.000000 3.058838 11.667524 3.719691 3.740287 5.134979 6.226403 5.095752 2.571908 2.582299 6.231195 5.770573 1.352854 4.118328 7.614923 7.175303 7.996338 0.000000 7.667492 3.747517 5.342105 5.070460 3.872664 2.573758 4.520974 6.787357 6.491076 3.004682 4.333537 7.417712 5.705441 1.418283 3.861615 2.438758 8.764452 0.000000 9.127265 2.403553 6.638749 5.814705 4.306792 3.878937 6.392708 8.033328 6.831014 5.019938 3.850834 8.147066 6.842655 2.462409 2.523182 1.413765 9.385077 2.798763 0.000000 9.043758 2.481533 6.696721 6.342691 5.021756 3.884126 5.922472 8.161259 7.691234 4.391899 5.211123 8.715787 6.948672 2.477882 4.367325 2.840678 10.051433 1.410336 2.442793 0.000000 9.698365 1.409467 7.252683 6.650554 5.190040 4.390953 6.731795 8.707675 7.831554 5.234307 5.008496 9.032054 7.443275 2.853719 3.833807 2.456086 10.323890 2.432840 1.408563 1.413648 0.000000 4.019830 8.213081 2.163035 1.115508 2.141376 2.658131 2.657616 2.596666 2.156654 3.181327 2.835664 2.778104 3.530608 4.076966 4.259330 4.660016 4.021602 5.183722 6.055109 6.473906 6.838521 0.000000 5.126246 6.501039 2.792133 2.169674 1.111352 2.190634 3.384643 4.123480 2.976515 2.851003 2.157726 4.115264 2.743517 2.840112 2.676827 3.044790 5.327243 4.057715 4.328089 5.101920 5.205947 3.065424 0.000000 5.625585 6.188228 3.348133 2.689824 2.147797 1.116475 2.809008 4.443195 4.148526 2.155081 2.737323 4.973485 4.410277 2.149506 3.453985 3.089314 6.288896 3.017563 4.324894 4.285346 4.811419 2.351242 3.073840 0.000000 3.546127 8.453244 2.177061 2.776712 3.437549 2.888611 1.111175 2.771750 4.063570 2.184303 4.653276 3.999085 3.500234 4.305399 5.701548 5.463299 5.210461 4.822603 6.729542 6.226291 7.057920 2.441365 4.075841 2.654090 0.000000 3.100081 8.763579 2.193635 3.499493 4.021117 3.541643 1.106740 2.981256 4.634612 2.191865 5.501425 4.378106 2.747568 4.782013 6.352539 6.003183 5.513202 5.105465 7.193920 6.468354 7.398541 3.692816 4.202533 3.821214 1.781720 0.000000 2.110204 10.268651 2.179791 2.698949 4.136391 4.473429 2.733336 1.117036 3.010062 4.132676 5.153214 2.170079 3.478216 6.011171 6.547450 6.841268 3.061026 6.868096 8.233970 8.260363 8.862417 2.425136 4.696052 4.269643 2.416481 3.157705 0.000000 4.632489 9.354939 3.423352 2.229950 3.142563 4.456810 4.640352 3.320137 1.104801 5.162514 3.155135 2.204857 4.152958 5.597786 4.607341 5.645449 2.908936 6.929281 6.984341 8.064039 8.080925 2.426544 3.616987 4.431286 4.690215 5.534832 3.565797 0.000000 4.200460 9.069029 2.922291 2.206145 2.856438 4.320388 4.354632 3.184635 1.108433 4.770157 3.328301 2.185343 2.954061 5.374817 4.486582 5.442500 2.977481 6.662669 6.750466 7.774232 7.805470 3.078113 2.749599 4.722353 4.816239 5.085850 3.922880 1.779510 0.000000 4.922804 6.493918 2.891747 3.445692 2.914385 2.188699 2.199421 4.389596 4.769728 1.107425 4.301035 5.253979 2.869781 2.820617 4.601539 3.976309 6.543603 3.110430 5.004944 4.358189 5.167661 3.961645 2.740693 3.076757 3.102372 2.496112 4.787628 5.611692 4.869466 0.000000 5.392507 6.504011 3.498163 3.912985 3.536965 2.196209 2.167803 4.762085 5.433065 1.106378 4.720027 5.827299 4.124429 2.852909 5.113616 4.267069 7.145664 2.760114 5.230186 4.103957 5.173211 3.929899 3.876793 2.469112 2.453296 2.516603 4.747937 6.103406 5.846538 1.771369 0.000000 6.326179 7.086360 4.250167 2.787201 2.193481 3.502946 5.050247 5.000245 2.823160 4.762084 1.106785 4.350844 4.708455 3.982766 2.177529 3.500072 5.305188 5.400090 4.683295 6.242316 5.935395 3.154431 2.559380 3.707428 5.275914 6.074367 5.291792 2.565948 2.784796 5.059732 5.646421 0.000000 6.541522 6.432026 4.314128 2.869407 2.176773 2.718482 4.609757 5.135541 3.575196 4.174798 1.109666 4.896606 5.191978 3.167406 2.188414 2.941136 6.009274 4.477652 4.152112 5.362722 5.221476 2.675663 3.076261 2.456206 4.545829 5.709037 5.096251 3.317941 3.985071 4.779939 4.797741 1.782868 0.000000 2.508519 9.487270 2.178695 3.546862 4.147469 4.503629 2.804670 2.790613 3.972105 3.577201 5.608509 3.613149 1.103060 5.648258 6.433738 6.484967 4.497760 6.290819 7.699286 7.540685 8.168496 4.330093 3.778976 5.151956 3.758196 2.551253 3.720273 5.071700 3.918723 3.238208 4.404427 5.804133 6.202576 0.000000 3.890544 7.865211 2.216246 2.932227 2.874402 3.329200 2.800649 3.505962 3.606980 2.791851 4.281352 3.972711 1.103039 4.209397 4.843125 4.873404 5.080747 4.970238 6.033377 6.118482 6.577822 3.901967 2.212087 4.228472 3.852366 3.051048 4.354222 4.631339 3.343563 2.219960 3.791100 4.572298 5.046856 1.789385 0.000000 3.025078 9.324703 2.215780 2.865025 3.482242 4.429941 3.522209 2.735993 2.729032 4.106441 4.674049 2.719219 1.104424 5.537168 5.572164 6.018417 3.554039 6.505307 7.279470 7.692044 8.028581 3.873312 2.992758 5.096458 4.361237 3.785550 3.808644 3.803620 2.330944 3.849285 5.150020 4.575824 5.403334 1.774111 1.786783 0.000000 7.625950 5.182312 5.293705 4.238168 2.879507 3.623737 5.746812 6.495429 4.704037 4.851476 2.170302 6.157297 5.281156 3.191253 1.110388 2.154406 7.217679 4.393611 2.901445 4.817826 4.201530 4.813233 2.588470 4.264093 6.239984 6.637537 6.934292 4.816159 4.330513 4.756809 5.610365 2.420775 3.084423 6.313210 4.633538 5.315033 0.000000 8.430023 4.947332 6.056288 4.754570 3.491777 3.949005 6.340436 7.132283 5.290660 5.445203 2.190906 6.782330 6.440898 3.395710 1.106955 2.165107 7.839660 4.546702 2.693221 4.835135 4.067265 4.946230 3.739960 4.156865 6.548381 7.350169 7.318204 5.092556 5.215716 5.661292 6.019266 2.580449 2.469591 7.491453 5.929879 6.552580 1.771006 0.000000 0.989805 11.989226 3.350243 4.379495 5.777811 6.288248 4.143537 2.020135 4.162325 5.618317 6.934774 2.737003 3.728355 7.776113 8.248370 8.597431 2.815514 8.575375 9.976349 9.959875 10.592462 4.567422 5.944548 6.371769 4.264639 3.998982 2.406200 4.905644 4.656772 5.896810 6.285615 6.884596 7.134296 3.424976 4.816747 3.745987 8.373306 9.112972 0.000000 2.848535 12.527772 4.223710 4.547641 5.999523 6.953567 5.467027 2.847618 3.581247 6.759473 6.755255 2.150699 4.583223 8.397687 8.164711 8.894734 1.098048 9.463567 10.293651 10.792047 11.162727 4.754962 6.183556 6.989953 5.537418 5.698927 3.240309 3.959421 3.986056 7.067620 7.603156 6.357709 6.957091 4.714087 5.632631 4.097261 8.219233 8.864321 2.275672 0.000000 4.127837 11.978850 4.540298 4.277115 5.533431 6.784931 5.977571 3.571831 2.863416 6.979269 5.921955 2.143610 4.835704 8.080958 7.289433 8.282481 1.095895 9.317585 9.635611 10.542721 10.679333 4.586173 5.685109 6.856709 6.104489 6.478414 4.034379 2.887494 3.051553 7.262414 7.939656 5.270176 6.186888 5.324493 5.697789 4.112208 7.264847 7.850165 3.878518 1.858731 0.000000 7.334540 4.628782 5.192923 5.199933 4.248273 2.776829 4.110569 6.588943 6.702743 2.662253 4.975687 7.429053 5.610798 2.178494 4.757224 3.436484 8.779631 1.094566 3.893148 2.153447 3.414852 5.247221 4.474214 3.119903 4.369235 4.524181 6.607869 7.231210 6.964050 2.835386 2.060209 6.038547 5.057095 6.032102 4.959355 6.534169 5.286889 5.503403 8.246680 9.372581 9.442335 0.000000 9.872592 2.589828 7.391789 6.439092 4.936153 4.766167 7.300346 8.735259 7.278410 5.992179 4.207709 8.683174 7.543073 3.459504 2.719142 2.184305 9.855218 3.894299 1.095683 3.426272 2.158521 6.706152 4.903918 5.180458 7.638271 8.138829 8.967029 7.323329 7.111488 5.953003 6.278618 4.854487 4.533909 8.455139 6.740383 7.854608 2.922677 2.522769 10.691278 10.818532 9.993249 4.988556 0.000000 9.707619 2.753937 7.458902 7.247572 5.998116 4.754071 6.532877 8.916720 8.646586 5.017983 6.277483 9.588518 7.689425 3.466950 5.465309 3.938642 10.934228 2.180898 3.442821 1.098007 2.188906 7.344935 6.065233 5.101969 6.812829 6.948180 8.983088 9.060315 8.752321 4.947188 4.533356 7.320481 6.388954 8.172700 6.853655 8.501027 5.892758 5.911446 10.635866 11.622032 11.480291 2.478184 4.336604 0.000000 11.487785 0.989215 9.093526 8.594648 7.152465 6.251175 8.432998 10.571028 9.806223 6.896339 6.984698 10.976248 9.219701 4.733719 5.756364 4.437323 12.278953 3.938236 3.241210 2.541501 1.986447 8.756199 7.120684 6.620102 8.745064 8.980657 10.704546 10.066675 9.762127 6.754915 6.639751 7.893104 7.149235 9.851585 8.300279 9.850605 6.038391 5.850340 12.405824 13.093747 12.654527 4.645291 3.560775 2.392377 0.000000 C19H24O2 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 0 260.20209999999986 AuxInfo=1/0/N:17,13,15,20,11,18,10,7,9,19,12,16,21,14,6,5,4,8,3,2,1/CRV:1.3,4.3,6.3,10.3,11.3,12.3,13.3,14.3/rA:45OOCCCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3;s4;s6s7;s5;s8s9;s3;s6;s11;s14s15;s12;s14;s16;s18;s2s19s20;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s1;s17;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8630628 0.1518813 0.1351386 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= 15225 NPrTT= 76758 LenC2= 13481 LenP2D= 43396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.22D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 246 246 246 246 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.252264904938 -887.369551206590 -0.117286301652 -887.642268512543 -0.272717305953 -887.653955749536 -0.011687236993 -887.663118457424 -0.009162707888 -887.664322968005 -0.001204510581 -887.664378065895 -0.000055097890 -887.664383875487 -0.000005809591 -887.664997766694 -0.000613891208 -887.664998488103 -0.000000721408 -887.664998459306 0.000000028796 -887.664998890487 -0.000000431181 -887.664998903762 -0.000000013275 -887.664998904821 -0.000000001060 -887.664998904946 -0.000000000125 -887.664998904994 -0.000000000048 -887.664998905027 -0.000000000033 -887.664998905 17 8.830643194248e+02 -5.463786473213e+03 1.994091089788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864184. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.79D+02 1.04D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.04D+02 2.69D+00. 135 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.04D-01 4.90D-02. 135 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.28D-04 7.27D-04. 72 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.29D-08 8.45D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.27D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.21D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.373 -13.339 198.484 5.774 6.213 129.189 435.823 -19.027 369.177 16.437 20.356 236.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5116.900S 2017-05-30T21:58:14.000+02:00 -18.78681 -18.75784 -9.95995 -9.94794 -9.91129 -9.90833 -9.90483 -9.90201 -9.90198 -9.90139 -9.89916 -9.89718 -9.89694 -9.89625 -9.89538 -9.89220 -9.89023 -9.88897 -9.88876 -9.88591 -9.86958 -0.96332 -0.92661 -0.78994 -0.77468 -0.73630 -0.71590 -0.69144 -0.67880 -0.65838 -0.64922 -0.62272 -0.61025 -0.58971 -0.56605 -0.54824 -0.54048 -0.51192 -0.50302 -0.48819 -0.47512 -0.46618 -0.44419 -0.43127 -0.42480 -0.41797 -0.40909 -0.40198 -0.39316 -0.38754 -0.37562 -0.36828 -0.36561 -0.35961 -0.35563 -0.34596 -0.33656 -0.33478 -0.32894 -0.32477 -0.31819 -0.31236 -0.30649 -0.30464 -0.29920 -0.28734 -0.28525 -0.27978 -0.27483 -0.26913 -0.26315 -0.25158 -0.24087 -0.21650 -0.21539 -0.21314 -0.18573 -0.03397 -0.02905 -0.01766 0.03637 0.03828 0.07908 0.08147 0.08983 0.09334 0.09707 0.10310 0.11096 0.11261 0.11638 0.12519 0.13220 0.13444 0.13757 0.13819 0.14485 0.14990 0.15324 0.15581 0.15821 0.16699 0.16985 0.17699 0.17837 0.18424 0.18784 0.19315 0.19586 0.20133 0.20961 0.21676 0.21977 0.22433 0.22936 0.23140 0.23506 0.24110 0.25331 0.25653 0.26000 0.27228 0.27668 0.27788 0.28426 0.29131 0.29301 0.30359 0.31309 0.31599 0.32199 0.33372 0.33752 0.34248 0.34862 0.35259 0.35818 0.36120 0.36764 0.37067 0.37265 0.38194 0.38863 0.39638 0.40157 0.40324 0.41286 0.41881 0.42109 0.42435 0.43597 0.43902 0.44751 0.45253 0.46530 0.47029 0.47382 0.47638 0.49230 0.50860 0.51438 0.51728 0.53073 0.53234 0.54883 0.55118 0.56208 0.57233 0.58454 0.59081 0.59932 0.60474 0.61310 0.63620 0.63931 0.64196 0.67752 0.68865 0.70120 0.71140 0.71438 0.73102 0.74405 0.76432 0.77647 0.79808 0.81884 0.82547 0.84599 0.86255 0.86900 0.89175 0.89883 0.90360 0.92504 0.93278 0.94690 0.95869 0.96151 0.97949 0.99527 0.99819 1.00391 1.03061 1.04027 1.05535 1.06498 1.07555 1.09229 1.09912 1.10759 1.11228 1.12300 1.13399 1.14319 1.16960 1.18060 1.20599 1.21176 1.23036 1.23230 1.24691 1.24983 1.26358 1.30909 1.34145 1.34826 1.35756 1.37435 1.43965 1.45263 1.48447 1.53945 1.62341 1.64580 1.73660 1.78459 22.33161 22.44663 22.52201 22.55246 22.58210 22.61197 22.63091 22.64550 22.66569 22.67424 22.69078 22.70515 22.71124 22.71337 22.72856 22.73901 22.76077 22.77007 22.81109 41.52470 41.55008 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.444170 -0.438682 0.437394 -0.164867 -0.109533 -0.163512 -0.533886 -0.384489 -0.718016 -0.486358 -0.510590 0.628327 -0.808374 0.256332 -0.579828 0.300466 -0.824851 -0.345714 -0.539479 -0.447167 0.286864 0.224391 0.238232 0.203773 0.191105 0.227456 0.208427 0.226819 0.236881 0.226722 0.191264 0.221595 0.216126 0.252629 0.215149 0.228074 0.223314 0.227665 0.341763 0.207696 0.234072 0.222415 0.254929 0.217556 0.352079 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 C C C C C C C C C C C C C C C C C C C -0.102407 -0.086603 0.437394 0.059524 0.128699 0.040260 -0.115326 -0.176062 -0.254316 -0.068372 -0.072869 0.628327 -0.112522 0.256332 -0.128849 0.300466 -0.383083 -0.123299 -0.284550 -0.229611 0.286864 0.00000 -2.06584968e-01 -7.38059837e-02 -5.10545156e-01 2.86372799e+02 -1.33393679e+01 1.98483809e+02 5.77427238e+00 6.21346836e+00 1.29188519e+02 -15.3686 -5.6151 -0.0007 -0.0007 -0.0005 7.8501 29.2259 55.3543 66.9636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1148 55.3531 66.9493 99.8171 111.8526 153.8525 183.7587 188.8904 206.6295 214.5393 232.3231 234.2676 261.0657 272.4085 291.1329 299.3406 337.7780 342.5866 358.3449 370.6616 399.2913 408.3892 436.3513 442.9659 455.7340 481.0203 501.8508 513.8403 520.7650 556.6623 565.3799 600.1535 616.3558 630.6643 680.3211 708.6557 723.4330 757.4059 776.6806 807.9579 823.2846 835.1660 847.3329 857.4051 885.3000 904.3603 912.9584 916.4618 924.2292 927.3272 938.2435 962.7940 982.6166 993.2765 1018.3898 1019.8836 1031.5012 1053.5689 1073.4031 1089.1962 1103.2117 1121.1937 1132.6056 1136.4850 1145.9713 1154.6511 1163.1349 1176.0492 1178.4504 1188.9763 1199.2933 1213.7829 1228.5260 1238.1462 1242.9530 1250.5090 1257.1617 1266.1048 1277.4409 1284.7283 1289.0059 1306.9392 1315.7145 1327.4382 1334.4494 1336.5072 1342.7848 1353.4710 1357.6213 1381.0270 1385.5305 1389.9737 1430.6286 1442.0414 1454.9204 1458.1837 1462.2372 1469.2396 1470.5465 1484.9876 1487.8480 1494.8597 1586.6038 1631.1601 1681.6273 2891.0900 2894.7718 2912.0093 2957.3473 2958.0921 2959.6227 2971.7197 2980.4303 2986.7311 2997.9855 3020.5497 3031.0683 3034.6066 3043.3536 3044.7196 3075.6609 3086.3251 3097.7411 3111.3557 3141.0476 3150.3878 3175.2352 3570.3304 3582.1401 4.3234 4.6524 2.9759 4.0894 4.5853 1.8907 2.4577 1.1262 2.3414 3.4200 3.6573 2.1252 2.4905 3.5791 2.7531 2.9177 3.5869 1.1206 2.3864 3.0592 3.6430 3.3018 3.8625 2.8064 3.6779 2.5888 4.1569 2.8920 3.8279 2.8582 3.3966 1.8390 3.3938 2.7268 1.6260 3.9246 4.2182 2.8103 1.9544 1.8402 2.2704 2.4392 1.9849 2.2659 1.5936 2.0958 1.7232 1.9473 1.7679 1.4687 1.6658 1.7321 2.0201 2.2146 2.1235 3.9170 1.9424 2.8278 2.7829 1.7379 2.1550 1.8833 1.3986 2.0375 1.5819 1.2845 1.6093 1.4849 1.4292 1.3577 1.8197 1.9787 1.8650 1.6732 1.5935 1.4920 2.6419 1.4559 1.4582 1.4198 1.4509 1.5557 1.3715 1.4661 1.4607 1.5304 1.4270 1.4700 1.6087 2.6320 2.0580 1.2307 1.1716 2.9317 1.0829 1.1737 1.0806 1.0830 1.0955 1.0657 1.0614 2.7054 7.1719 6.4484 5.9771 1.0813 1.0801 1.0802 1.0651 1.0655 1.0747 1.0693 1.0629 1.0602 1.0368 1.0936 1.0955 1.1017 1.1014 1.0991 1.0641 1.0977 1.0988 1.0890 1.0915 1.0935 1.1119 1.0661 1.0660 0.0022 0.0084 0.0079 0.0240 0.0338 0.0264 0.0489 0.0237 0.0589 0.0927 0.1163 0.0687 0.1000 0.1565 0.1375 0.1540 0.2411 0.0775 0.1806 0.2476 0.3422 0.3245 0.4333 0.3244 0.4501 0.3529 0.6168 0.4499 0.6116 0.5218 0.6397 0.3903 0.7596 0.6390 0.4434 1.1612 1.3007 0.9499 0.6946 0.7078 0.9067 1.0024 0.8397 0.9814 0.7359 1.0099 0.8462 0.9637 0.8897 0.7441 0.8640 0.9460 1.1492 1.2873 1.2976 2.4005 1.2177 1.8493 1.8892 1.2147 1.5453 1.3949 1.0570 1.5505 1.2240 1.0090 1.2828 1.2101 1.1694 1.1309 1.5420 1.7176 1.6584 1.5113 1.4505 1.3746 2.4600 1.3750 1.4020 1.3807 1.4203 1.5656 1.3988 1.5221 1.5325 1.6107 1.5160 1.5866 1.7470 2.9576 2.3277 1.4009 1.4128 3.5920 1.3506 1.4704 1.3613 1.3774 1.3958 1.3847 1.3844 3.5619 10.6371 10.1087 9.9586 5.3252 5.3327 5.3968 5.4881 5.4930 5.5465 5.5635 5.5630 5.5724 5.4905 5.8786 5.9300 5.9774 6.0101 6.0034 5.9310 6.1604 6.2126 6.2114 6.3450 6.3945 6.6052 8.0067 8.0591 0.0973 0.2565 1.4197 0.3350 1.2645 1.0453 1.1088 137.3005 4.5372 0.8332 1.0717 2.4502 4.9861 4.4316 2.7280 2.7275 12.7887 135.8035 4.1191 1.3873 3.1071 3.9154 2.5249 2.6702 2.6441 0.6568 0.3577 3.1072 2.1287 10.0620 1.1883 1.7140 7.8962 2.7436 0.5929 1.7051 3.4275 8.4020 22.0594 21.4855 4.3876 0.6824 7.5382 4.0352 14.6704 54.6060 67.4180 1.1855 13.9021 3.0867 23.0578 16.3666 11.5529 4.9084 5.7737 79.0219 0.9055 13.2726 14.4162 12.3064 15.2552 20.6997 20.1720 7.4594 63.5215 34.2552 13.1757 24.2417 35.4544 2.3627 20.3094 12.8002 0.6616 2.2076 11.7216 2.3431 22.3895 4.7359 24.1304 14.8323 2.0010 4.5909 0.8916 0.6795 1.6545 1.9290 0.3184 1.8805 4.0736 19.1714 3.9892 24.2773 8.2048 6.4129 5.4850 7.7408 13.3150 9.8281 6.4519 2.6428 8.9678 101.2502 29.1122 50.7400 24.6381 31.6350 10.6313 33.6700 38.3368 21.0037 13.6721 52.6247 18.6935 28.9801 22.0805 35.8588 35.5085 48.2099 36.8159 54.8286 17.1197 32.1691 23.8874 21.5675 11.9225 14.3080 17.9527 1.7856 37.8295 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 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