Gaussian 09 GINC-KIMIK2020 CBGUSER 000025236 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.26229999999975 0 1 AuxInfo=1/0/N:13,14,10,11,12,7,8,27,25,26,21,20,23,24,18,17,5,6,9,4,22,16,15,19,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,26.1/rA:60OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s4;s7;s8;s11;s12;s1;s15;s15;s16;s2s16;s17;s18s20;s19;s22;s22;s23;s24;s25s26;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20474.inp" -scrdir="/scratch/" chk=000025236.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 000025236 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 9 15 19 4 5 6 9 10 28 7 29 30 8 31 32 11 33 34 12 35 36 37 38 39 40 41 13 42 43 14 44 45 46 47 48 49 50 51 16 17 18 19 20 52 21 53 22 21 54 55 23 24 25 56 26 57 27 58 27 59 60 1.4223 1.3702 1.239 1.4639 1.4639 1.4582 1.5291 1.5289 1.0954 1.5278 1.0954 1.0959 1.5277 1.0939 1.0936 1.5291 1.0967 1.0937 1.5291 1.0932 1.0941 1.0988 1.0947 1.0949 1.0962 1.0965 1.5204 1.0961 1.0964 1.5205 1.0963 1.0964 1.0945 1.0947 1.0948 1.0944 1.0947 1.0948 1.3913 1.3915 1.3948 1.4563 1.3949 1.0856 1.3949 1.0871 1.493 1.3947 1.0861 1.086 1.376 1.3759 1.3949 1.0843 1.3949 1.0855 1.3947 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 9 4 4 5 3 3 3 9 9 10 3 3 3 7 7 29 3 3 3 8 8 31 5 5 5 11 11 33 6 6 6 12 12 35 1 1 1 4 4 37 4 4 4 39 39 40 7 7 7 13 13 42 8 8 8 14 14 44 11 11 11 46 46 47 12 12 12 49 49 50 1 1 16 15 15 18 15 15 20 16 16 21 2 2 16 17 17 21 18 18 20 19 19 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 5 6 6 9 10 28 10 28 28 7 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 4 37 38 37 38 38 39 40 41 40 41 41 13 42 43 42 43 43 14 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 16 17 17 18 19 19 20 52 52 21 53 53 16 22 22 21 54 54 20 55 55 23 24 24 25 56 56 26 57 57 27 58 58 27 59 59 26 60 60 116.771 110.2917 110.6058 110.6211 109.3288 110.0753 112.7603 111.7778 108.0298 104.8251 110.3216 114.3142 109.8822 111.8409 104.297 105.5867 110.3266 111.7393 112.8124 109.9309 110.8804 100.8139 111.1809 110.2087 112.179 109.631 105.7487 107.7368 111.1837 112.7231 112.0722 106.1706 106.5061 107.8053 109.6896 107.0729 114.3754 107.8229 111.9477 105.5341 112.4316 112.1011 110.2872 108.7322 105.9319 107.033 111.5054 109.8712 109.9315 109.1334 109.0592 107.237 111.5069 109.8677 109.8808 109.1996 109.0432 107.2402 110.2555 111.0601 110.9856 108.0503 108.0922 108.2891 110.2213 111.0595 111.0468 108.0387 108.041 108.3235 120.6302 118.863 120.5068 119.7444 121.1312 119.1244 119.7406 122.9109 117.3082 120.0036 120.6914 119.305 120.1864 117.4649 122.3487 120.0032 120.0325 119.962 120.0013 120.006 119.9926 118.5917 118.6073 122.801 118.593 123.5443 117.8627 118.5974 122.7332 118.6694 120.0096 120.0101 119.9802 119.9981 120.0319 119.97 120.0009 119.9984 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 28 28 28 3 3 3 9 9 9 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 42 42 42 43 43 43 8 8 8 44 44 44 45 45 45 1 1 17 17 1 1 16 16 15 15 19 19 15 15 18 18 15 15 52 52 16 16 53 53 2 2 16 16 17 17 54 54 19 19 24 24 19 19 23 23 22 22 56 56 22 22 57 57 23 23 58 58 24 24 59 59 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 37 38 16 17 9 10 28 9 10 28 7 29 30 7 29 30 8 31 32 8 31 32 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 42 43 13 42 43 13 42 43 14 44 45 14 44 45 14 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 19 18 19 20 52 20 52 21 53 21 53 2 22 2 22 21 54 21 54 20 55 20 55 23 24 23 24 18 55 18 55 25 56 25 56 26 57 26 57 27 58 27 58 27 59 27 59 26 60 26 60 25 60 25 60 151.958 -91.3002 25.234 -149.9396 30.0004 -179.5494 57.3035 -59.3602 -56.8539 179.999 63.3353 -177.3125 55.6266 -62.8586 60.001 -67.0599 174.4549 -62.5065 174.8733 62.1151 59.9969 -62.6233 -175.3815 -62.2845 -178.5536 65.7979 59.8461 -56.423 -172.0716 174.6684 58.3993 -57.2492 -75.6647 47.1977 166.3527 162.634 -74.5037 44.6513 45.8567 168.7191 -72.1259 179.1287 57.3545 -62.6871 -52.4489 -174.2231 65.7353 61.1834 -60.5908 179.3677 179.1366 60.0512 -61.7885 -57.1893 -176.2747 61.8856 53.4157 -65.6697 172.4906 178.5539 -60.3144 57.4748 -59.3362 61.7956 179.5848 56.5541 177.6859 -64.525 178.5468 -60.2394 57.5213 -58.5164 62.6974 -179.5419 56.1913 177.4052 -64.8342 179.5645 -60.6986 59.8231 58.0037 177.7406 -61.7376 -58.8492 60.8877 -178.5906 179.9342 -60.3662 60.2399 58.3321 178.0318 -61.3621 -58.553 61.1467 -178.2472 179.9303 -0.0083 -0.0086 -179.9473 -179.9241 2.4458 0.0159 -177.6142 0.0006 179.974 179.9405 -0.0861 -90.048 89.94 90.013 -89.999 -0.0152 -179.4788 177.7458 -1.7179 0.0 179.886 -179.9737 -0.0878 -179.9756 0.002 0.0361 -179.9863 0.0072 -179.8787 179.4713 -0.4147 179.9881 0.0166 0.0115 -179.96 -179.9853 0.0609 -0.0087 -179.9625 -0.0117 179.8712 179.9614 -0.1556 0.0062 -179.9205 179.9618 0.0352 0.0096 179.8701 -179.8734 -0.0129 -0.0068 -179.8673 179.9199 0.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 130971 LenC2= 22848 LenP2D= 68931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.09D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00255 0.00339 0.00367 0.00388 0.00395 0.00486 0.00494 0.00567 0.00695 0.00842 0.00980 0.01048 0.01482 0.01918 0.01976 0.02018 0.02154 0.02157 0.02157 0.02158 0.02158 0.02160 0.02163 0.02170 0.02183 0.02196 0.02218 0.02262 0.02284 0.02298 0.02426 0.03296 0.03523 0.03557 0.03594 0.03623 0.03685 0.03790 0.04035 0.04327 0.04823 0.04867 0.04886 0.04890 0.05027 0.05377 0.05476 0.05542 0.05548 0.05561 0.05611 0.05622 0.05633 0.05699 0.05755 0.05994 0.06349 0.08171 0.08277 0.08384 0.08490 0.09686 0.10179 0.11333 0.12062 0.12179 0.12244 0.12291 0.13023 0.13448 0.13912 0.15529 0.15878 0.15931 0.15982 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16007 0.16022 0.16038 0.16067 0.16093 0.17583 0.18834 0.21510 0.21552 0.21859 0.21900 0.21958 0.21976 0.22005 0.22020 0.22386 0.22663 0.23352 0.23965 0.24303 0.24362 0.24744 0.25121 0.25539 0.27279 0.27731 0.29212 0.29413 0.29475 0.29568 0.29740 0.30068 0.30350 0.30939 0.32620 0.33589 0.33710 0.33953 0.34051 0.34084 0.34087 0.34097 0.34108 0.34128 0.34143 0.34181 0.34230 0.34261 0.34271 0.34277 0.34279 0.34285 0.34303 0.34308 0.34332 0.34410 0.34454 0.34485 0.35009 0.35148 0.35250 0.35264 0.35267 0.35272 0.35287 0.35340 0.35503 0.35629 0.35947 0.36469 0.38373 0.39497 0.41449 0.41698 0.42468 0.42613 0.43448 0.44101 0.45487 0.46388 0.46496 0.46604 0.47430 0.47712 0.49349 0.50531 0.51190 0.51863 0.86212 RFO step: Lambda=-1.41362229D-07. 1 2 3 0.00182571 0.00000150 0.00000000 0.00000111 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 2.78410 2.64261 2.40328 2.81648 2.80959 2.80312 2.90921 2.92789 2.12876 2.91684 2.12178 2.08624 2.94249 2.08859 2.09007 2.92292 2.09442 2.09492 2.92063 2.09798 2.09614 2.09648 2.09261 2.08377 2.08320 2.08894 2.91748 2.09554 2.09716 2.91814 2.09747 2.09689 2.08910 2.09110 2.09078 2.08946 2.09052 2.09100 2.69966 2.68122 2.67730 2.85205 2.66822 2.06645 2.66560 2.06942 2.83282 2.66995 2.07092 2.06825 2.68076 2.68410 2.66503 2.07018 2.66194 2.06953 2.67304 2.07086 2.67666 2.07067 2.07174 2.06282 1.97061 2.02295 1.99007 1.97411 1.94913 1.93779 1.90452 1.81362 1.87769 1.98865 1.95827 1.87929 1.90259 1.87171 1.85647 2.04187 1.87647 1.89403 1.89443 1.91302 1.83243 1.95256 1.89165 1.93648 1.91766 1.89353 1.87023 1.95549 1.92530 1.91438 1.90391 1.90639 1.85559 1.90107 1.90800 1.91528 1.89054 1.95788 1.89045 1.96016 1.91359 1.92023 1.90436 1.87061 1.89336 1.96702 1.90597 1.90974 1.91108 1.91060 1.85612 1.97369 1.90780 1.90451 1.91093 1.91070 1.85227 1.94603 1.93774 1.93555 1.88144 1.88203 1.87834 1.94674 1.93633 1.93755 1.88161 1.88116 1.87766 2.02903 2.15660 2.09685 2.06942 2.15963 2.05117 2.09347 2.10601 2.08363 2.12101 2.05544 2.10674 2.07387 2.09814 2.10925 2.10409 2.08170 2.09732 2.08054 2.09930 2.10333 2.12764 2.06986 2.08345 2.09927 2.08764 2.09611 2.10048 2.06551 2.11716 2.09546 2.09350 2.09422 2.09408 2.09465 2.09443 2.09343 2.09496 2.09477 -3.03931 -0.97661 1.09434 3.02225 -0.07872 -3.07184 1.05477 -1.04088 -0.73043 -2.88701 1.30053 -2.97661 1.13396 -0.90305 0.94963 -1.22298 3.02319 -1.14595 3.00198 1.02866 1.18668 -0.94856 -2.92189 -1.12472 3.08480 0.99912 1.05621 -1.01745 -3.10313 3.05527 0.98161 -1.10408 -1.21906 0.90115 2.98206 2.86869 -1.29428 0.78663 0.91153 3.03175 -1.17053 2.91540 0.79840 -1.25050 -1.16563 3.00056 0.95165 0.83752 -1.27947 2.95480 -3.11224 1.04623 -0.99201 -0.98632 -3.11103 1.13391 1.00595 -1.11876 3.12618 3.09462 -1.06056 0.96454 -1.08667 1.04134 3.06644 0.95271 3.08072 -1.17737 3.13167 -1.01787 1.00071 -1.01459 1.11905 3.13764 1.00686 3.14050 -1.12410 3.13461 -1.05030 1.03707 1.00949 3.10777 -1.08805 -1.01898 1.07929 -3.11652 3.14038 -1.04480 1.04211 1.00849 3.10649 -1.08977 -1.01532 1.08269 -3.11358 -3.06271 -0.00596 0.03974 3.09649 3.09274 -0.03610 -0.00673 -3.13557 -0.04941 3.08998 -3.11146 0.02793 -2.30595 0.90211 0.75162 -2.32350 -0.01820 3.13697 3.11080 -0.01722 0.02525 -3.12240 -3.11408 0.02146 -2.70617 0.36321 0.36803 -2.84578 0.00922 -3.12630 3.13711 0.00159 3.06408 -0.05823 -0.00475 -3.12706 -3.08344 0.04911 -0.01219 3.12035 0.01660 -3.12516 3.13881 -0.00294 0.01722 -3.13176 -3.11505 0.01915 -0.01157 3.13705 3.13019 -0.00439 -0.00532 3.12925 -3.13952 -0.00495 -0.00008 -0.00004 -0.00005 0.00008 0.00005 0.00010 0.00004 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 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0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 -0.00021 -0.00016 0.00005 -0.00012 0.00000 -0.00010 0.00015 0.00000 0.00008 0.00009 0.00004 -0.00009 -0.00003 -0.00009 0.00007 0.00019 -0.00010 -0.00011 0.00009 -0.00005 -0.00004 -0.00003 0.00004 0.00006 0.00002 -0.00001 -0.00008 -0.00016 0.00003 0.00013 -0.00003 0.00001 0.00004 0.00023 0.00000 0.00010 -0.00008 -0.00014 -0.00012 0.00000 -0.00006 0.00003 0.00012 0.00002 -0.00012 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00007 -0.00006 -0.00006 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00020 -0.00019 -0.00001 -0.00006 0.00020 -0.00013 0.00005 -0.00007 0.00002 0.00006 -0.00002 -0.00004 -0.00006 -0.00003 0.00008 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00014 -0.00015 0.00001 -0.00003 -0.00004 0.00008 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00064 0.00068 0.00060 -0.00015 -0.00018 -0.00024 -0.00035 -0.00038 -0.00056 -0.00067 -0.00071 -0.00071 -0.00078 -0.00083 -0.00030 -0.00037 -0.00042 0.00062 0.00045 0.00060 0.00018 0.00001 0.00016 -0.00013 -0.00021 0.00007 -0.00010 -0.00018 0.00010 0.00006 -0.00003 0.00025 -0.00124 -0.00112 -0.00129 -0.00120 -0.00108 -0.00125 -0.00131 -0.00119 -0.00136 0.00039 0.00035 0.00040 0.00049 0.00045 0.00049 0.00051 0.00047 0.00051 0.00135 0.00149 0.00135 0.00142 0.00156 0.00142 0.00140 0.00154 0.00140 0.00023 0.00027 0.00025 0.00027 0.00032 0.00030 0.00018 0.00022 0.00020 0.00121 0.00125 0.00120 0.00112 0.00115 0.00111 0.00115 0.00119 0.00114 -0.00093 -0.00091 -0.00091 -0.00098 -0.00096 -0.00096 -0.00097 -0.00095 -0.00095 0.00010 0.00010 0.00011 0.00012 0.00011 0.00013 0.00007 0.00007 0.00008 -0.00003 0.00002 0.00000 0.00005 0.00002 -0.00001 -0.00002 -0.00005 0.00000 0.00010 -0.00005 0.00004 -0.00059 -0.00034 -0.00054 -0.00030 0.00003 -0.00001 0.00005 0.00002 0.00000 0.00002 -0.00010 -0.00008 -0.00092 -0.00100 -0.00116 -0.00125 -0.00002 -0.00003 0.00002 0.00000 -0.00026 -0.00024 -0.00016 -0.00015 0.00025 -0.00002 0.00017 -0.00010 0.00004 0.00010 0.00002 0.00008 -0.00006 -0.00014 0.00022 0.00014 0.00008 0.00002 0.00002 -0.00004 -0.00007 -0.00001 0.00001 0.00007 2.78386 2.64255 2.40322 2.81671 2.80973 2.80337 2.90932 2.92783 2.12865 2.91675 2.12177 2.08622 2.94237 2.08855 2.09004 2.92288 2.09443 2.09489 2.92064 2.09794 2.09610 2.09647 2.09261 2.08373 2.08321 2.08892 2.91745 2.09553 2.09715 2.91811 2.09745 2.09687 2.08908 2.09108 2.09078 2.08944 2.09050 2.09098 2.69973 2.68118 2.67728 2.85202 2.66820 2.06644 2.66558 2.06942 2.83282 2.66990 2.07091 2.06823 2.68075 2.68409 2.66498 2.07018 2.66193 2.06953 2.67303 2.07085 2.67663 2.07066 2.07173 2.06271 1.97041 2.02278 1.99012 1.97399 1.94913 1.93770 1.90467 1.81362 1.87777 1.98874 1.95832 1.87920 1.90256 1.87162 1.85654 2.04206 1.87637 1.89392 1.89451 1.91298 1.83239 1.95253 1.89169 1.93655 1.91768 1.89352 1.87014 1.95533 1.92533 1.91451 1.90388 1.90640 1.85562 1.90130 1.90800 1.91538 1.89046 1.95774 1.89033 1.96017 1.91352 1.92026 1.90448 1.87063 1.89324 1.96702 1.90600 1.90971 1.91110 1.91060 1.85610 1.97375 1.90774 1.90445 1.91095 1.91070 1.85229 1.94604 1.93774 1.93551 1.88145 1.88203 1.87835 1.94671 1.93635 1.93753 1.88161 1.88117 1.87768 2.02923 2.15641 2.09684 2.06936 2.15983 2.05104 2.09352 2.10594 2.08366 2.12106 2.05542 2.10670 2.07381 2.09811 2.10933 2.10406 2.08170 2.09735 2.08054 2.09927 2.10337 2.12778 2.06971 2.08346 2.09924 2.08760 2.09619 2.10050 2.06552 2.11713 2.09551 2.09347 2.09421 2.09405 2.09464 2.09447 2.09342 2.09493 2.09481 -3.03867 -0.97592 1.09495 3.02210 -0.07891 -3.07208 1.05441 -1.04126 -0.73099 -2.88768 1.29983 -2.97733 1.13318 -0.90388 0.94933 -1.22335 3.02278 -1.14534 3.00244 1.02926 1.18686 -0.94855 -2.92173 -1.12485 3.08459 0.99919 1.05612 -1.01763 -3.10303 3.05532 0.98158 -1.10382 -1.22030 0.90003 2.98077 2.86749 -1.29536 0.78538 0.91022 3.03055 -1.17190 2.91579 0.79876 -1.25011 -1.16514 3.00101 0.95215 0.83803 -1.27900 2.95532 -3.11089 1.04772 -0.99066 -0.98490 -3.10948 1.13533 1.00735 -1.11723 3.12758 3.09485 -1.06028 0.96479 -1.08640 1.04166 3.06673 0.95289 3.08094 -1.17717 3.13289 -1.01663 1.00192 -1.01347 1.12021 3.13875 1.00801 -3.14151 -1.12296 3.13368 -1.05121 1.03616 1.00851 3.10681 -1.08901 -1.01995 1.07834 -3.11747 3.14048 -1.04471 1.04222 1.00860 3.10661 -1.08965 -1.01524 1.08276 -3.11349 -3.06274 -0.00594 0.03975 3.09654 3.09276 -0.03611 -0.00675 -3.13561 -0.04941 3.09008 -3.11151 0.02798 -2.30654 0.90177 0.75108 -2.32379 -0.01818 3.13696 3.11085 -0.01720 0.02526 -3.12238 -3.11417 0.02138 -2.70708 0.36221 0.36687 -2.84703 0.00920 -3.12634 3.13712 0.00159 3.06382 -0.05847 -0.00492 -3.12721 -3.08318 0.04909 -0.01201 3.12026 0.01663 -3.12506 3.13883 -0.00286 0.01717 -3.13190 -3.11482 0.01929 -0.01148 3.13707 3.13021 -0.00443 -0.00540 3.12924 -3.13951 -0.00488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000015 0.008525 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.255448e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 9 15 19 4 5 6 9 10 28 7 29 30 8 31 32 11 33 34 12 35 36 37 38 39 40 41 13 42 43 14 44 45 46 47 48 49 50 51 16 17 18 19 20 52 21 53 22 21 54 55 23 24 25 56 26 57 27 58 27 59 60 1.4733 1.3984 1.2718 1.4904 1.4868 1.4833 1.5395 1.5494 1.1265 1.5435 1.1228 1.104 1.5571 1.1052 1.106 1.5467 1.1083 1.1086 1.5455 1.1102 1.1092 1.1094 1.1074 1.1027 1.1024 1.1054 1.5439 1.1089 1.1098 1.5442 1.1099 1.1096 1.1055 1.1066 1.1064 1.1057 1.1063 1.1065 1.4286 1.4188 1.4168 1.5092 1.412 1.0935 1.4106 1.0951 1.4991 1.4129 1.0959 1.0945 1.4186 1.4204 1.4103 1.0955 1.4086 1.0951 1.4145 1.0959 1.4164 1.0958 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 9 4 4 5 3 3 3 9 9 10 3 3 3 7 7 29 3 3 3 8 8 31 5 5 5 11 11 33 6 6 6 12 12 35 1 1 1 4 4 37 4 4 4 39 39 40 7 7 7 13 13 42 8 8 8 14 14 44 11 11 11 46 46 47 12 12 12 49 49 50 1 1 16 15 15 18 15 15 20 16 16 21 2 2 16 17 17 21 18 18 20 19 19 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 5 6 6 9 10 28 10 28 28 7 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 4 37 38 37 38 38 39 40 41 40 41 41 13 42 43 42 43 43 14 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 16 17 17 18 19 19 20 52 52 21 53 53 16 22 22 21 54 54 20 55 55 23 24 24 25 56 56 26 57 57 27 58 58 27 59 59 26 60 60 118.1907 112.9079 115.9064 114.0226 113.108 111.6771 111.0275 109.1211 103.9127 107.5839 113.9411 112.2009 107.6756 109.0105 107.241 106.3681 116.9907 107.5137 108.5199 108.5427 109.6081 104.9902 111.8733 108.3836 110.9522 109.8739 108.4915 107.1562 112.0414 110.3116 109.6858 109.0861 109.2283 106.3173 108.9233 109.3202 109.7374 108.3201 112.1781 108.3148 112.309 109.6405 110.0209 109.1116 107.1781 108.4816 112.7022 109.2038 109.4199 109.4971 109.4692 106.3481 113.0839 109.3088 109.1203 109.4882 109.4748 106.1271 111.4996 111.0242 110.8987 107.7985 107.8325 107.6211 111.5397 110.9438 111.0134 107.8082 107.7824 107.5823 116.2548 123.5639 120.1405 118.569 123.7378 117.5234 119.9468 120.6657 119.3835 121.5247 117.7678 120.7074 118.8242 120.2147 120.8509 120.5552 119.2726 120.1676 119.2061 120.2811 120.5119 121.905 118.594 119.3732 120.2794 119.6128 120.0985 120.3485 118.345 121.3044 120.0613 119.9486 119.9901 119.9819 120.0145 120.0023 119.9445 120.0326 120.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 9 9 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 28 28 28 3 3 3 9 9 9 28 28 28 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 42 42 42 43 43 43 8 8 8 44 44 44 45 45 45 1 1 17 17 1 1 16 16 15 15 19 19 15 15 18 18 15 15 52 52 16 16 53 53 2 2 16 16 17 17 54 54 19 19 24 24 19 19 23 23 22 22 56 56 22 22 57 57 23 23 58 58 24 24 59 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 37 38 16 17 9 10 28 9 10 28 7 29 30 7 29 30 8 31 32 8 31 32 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 42 43 13 42 43 13 42 43 14 44 45 14 44 45 14 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 19 18 19 20 52 20 52 21 53 21 53 2 22 2 22 21 54 21 54 20 55 20 55 23 24 23 24 18 55 18 55 25 56 25 56 26 57 26 57 27 58 27 58 27 59 27 59 26 60 26 60 25 60 25 -174.1397 -55.9555 62.7013 173.1622 -4.5105 -176.0036 60.4337 -59.6381 -41.8505 -165.4132 74.5151 -170.5474 64.9709 -51.7411 54.41 -70.0717 173.2163 -65.6583 172.001 58.9377 67.992 -54.3487 -167.412 -64.4417 176.7462 57.2454 60.5166 -58.2954 -177.7963 175.0539 56.2419 -63.259 -69.8472 51.6322 170.8594 164.364 -74.1565 45.0706 52.2267 173.7062 -67.0666 167.0401 45.7452 -71.6486 -66.7855 171.9196 54.5258 47.9865 -73.3084 169.2978 -178.3183 59.9447 -56.8379 -56.5121 -178.249 64.9683 57.6365 -64.1005 179.1169 177.3084 -60.7655 55.264 -62.2617 59.6645 175.6939 54.5862 176.5123 -67.4582 179.4316 -58.3199 57.3366 -58.1316 64.1169 179.7734 57.6887 -180.0629 -64.4064 179.6 -60.1778 59.4198 57.8397 178.0619 -62.3405 -58.3835 61.8387 -178.5636 179.9303 -59.8628 59.7087 57.7821 177.989 -62.4394 -58.1733 62.0336 -178.3949 -175.4804 -0.3415 2.2772 177.4161 177.2009 -2.0683 -0.3855 -179.6547 -2.8312 177.0428 -178.2735 1.6005 -132.1214 51.6872 43.0646 -133.1267 -1.043 179.735 178.2355 -0.9864 1.4469 -178.9003 -178.4235 1.2293 -155.0519 20.8105 21.0866 -163.051 0.5281 -179.1239 179.7431 0.0911 175.5588 -3.3363 -0.2723 -179.1674 -176.6679 2.8136 -0.6984 178.7831 0.9509 -179.0583 179.8406 -0.1686 0.9869 -179.4367 -178.479 1.0974 -0.6627 179.7395 179.3465 -0.2513 -0.3051 179.2927 -179.8815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:13,14,10,11,12,7,8,27,25,26,21,20,23,24,18,17,5,6,9,4,22,16,15,19,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,26.1/rA:60OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s4;s7;s8;s11;s12;s1;s15;s15;s16;s2s16;s17;s18s20;s19;s22;s22;s23;s24;s25s26;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2142005 0.1504844 0.1157648 -9.94621 -9.92111 -9.90892 -9.90848 -9.90831 -9.90667 -9.90607 -9.90500 -9.90457 -9.90443 -9.90344 -9.90290 -9.90081 -9.90005 -9.89990 -9.88749 -9.88132 -9.88114 -9.87881 -9.87498 -9.87380 -9.87044 -0.99007 -0.95656 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 3.0519 2.8200 3.0518 5.1557 -164.0443 -151.8250 -165.2123 -9.1386 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0.2211925 0.1284582 0.0996939 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= 316 317 319 319 319 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 130971 LenC2= 22380 LenP2D= 66897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.89D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 317 318 318 319 319 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1137.36307855898 -1137.57154275884 -0.208464199855 -1137.79600514595 -0.224462387114 -1134.70444316576 3.091561980194 -1137.52740705136 -2.822963885604 -1137.91645731512 -0.389050263763 -1137.93607800256 -0.019620687437 -1137.93963886265 -0.003560860088 -1137.94006083576 -0.000421973109 -1137.94007595827 -0.000015122507 -1137.93971078147 0.000365176790 -1137.93974595475 -0.000035173277 -1137.93973292158 0.000013033173 -1137.93974876276 -0.000015841185 -1137.93974936310 -0.000000600333 -1137.93974937168 -0.000000008586 -1137.93974937196 -0.000000000276 -1137.93974937207 -0.000000000110 -1137.93974937 18 1.134069153263e+03 -7.847260676876e+03 2.975466283249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20072933e+00 1.10949000e+00 1.20068600e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006409725 -0.031463247 -0.003865526 -0.022515665 -0.015035504 -0.037914312 -0.001150098 -0.003361403 -0.004845487 -0.015820270 -0.014576770 -0.012799079 -0.003162304 -0.030808895 -0.000982917 0.007388519 0.005071272 0.010309286 0.015175312 0.002987076 -0.002531193 -0.002138464 0.007194108 0.028687282 0.011409102 0.025687750 -0.023191874 -0.006229189 0.000149658 -0.010606068 -0.002362557 -0.002513727 -0.000696922 0.001447935 0.000682716 -0.000826557 0.005466582 -0.003225019 -0.000630253 0.000756094 0.003469144 0.006139951 0.000529086 0.016010484 -0.001457009 -0.001946027 0.000860140 0.009539279 -0.012611993 0.017434682 0.007991675 -0.006659583 -0.002343402 0.003806445 0.024117146 -0.019218003 0.000622310 -0.003904164 0.006826943 0.003041355 -0.011977494 0.000345645 0.009508239 -0.035597045 0.031652077 -0.012217258 0.016220154 0.006430015 0.026239763 0.014636413 -0.028818306 -0.008117997 0.005211426 0.005500142 0.011542310 0.002540878 -0.010276673 -0.006692051 0.010308096 -0.004744799 0.007813828 0.005282560 0.014824283 0.003567008 0.008988160 0.010742779 0.002200828 -0.003909896 0.000568677 -0.006131207 0.006265546 -0.006644662 -0.000198561 -0.008203443 0.004484595 -0.003696923 -0.006265736 -0.002369586 -0.000211880 -0.002394560 0.002413260 0.008224689 -0.002095921 0.003916801 -0.007621078 0.005361681 -0.003212892 -0.004956892 0.000066545 0.008838251 -0.005523872 -0.001533453 -0.002818635 0.008567110 0.005233530 -0.000316953 -0.000887233 -0.001895995 -0.004067788 0.002221248 -0.004110964 0.004626970 -0.003040766 0.000504111 -0.001205882 -0.008416498 0.004396769 0.007024449 -0.001232363 -0.007974752 0.000653525 0.002880988 0.000495134 -0.006645153 0.005235578 0.007085088 -0.004053650 -0.000125660 0.000379246 0.001347185 0.007434430 -0.003994088 -0.006133472 0.000642661 0.001906722 0.004674729 0.006590267 0.007139345 -0.000888178 -0.001880465 -0.000931404 0.006053256 -0.004310525 0.004673417 0.002619029 -0.003911323 -0.000081929 -0.006105828 0.000556505 -0.002404160 0.005728819 0.001754506 -0.004895743 -0.000465691 0.003939035 -0.006502025 0.005986346 -0.001886821 -0.006372691 0.003296563 -0.005053773 0.002676658 0.002236968 0.005912049 0.002455153 -0.005804594 -0.002095771 0.005115481 -0.003219625 0.003587495 0.037914312 0.009821473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1137.98539826837 -1137.98536475640 0.000033511973 -1137.98537381410 -0.000009057706 -1137.98541642862 -0.000042614514 -1137.98544315054 -0.000026721925 -1137.98543247179 0.000010678755 -1137.98544386782 -0.000011396028 -1137.98544443753 -0.000000569710 -1137.98544443950 -0.000000001975 -1137.98544443997 -0.000000000470 -1137.98544444000 -0.000000000030 -1137.98544444 11 1.131984925578e+03 -7.684449501198e+03 2.895376855548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361390 IEndB= 361390 NGot= 939524096 MDV= 939292579 LenX= 939292579 LenY= 939179242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.502784 1.244757 1.155879 1.385921 1.759504 2.283587 1.735283 1.790191 1.428568 1.423888 1.567942 1.735576 1.950708 1.113078 1.147981 1.034320 1.112532 1.244364 1.379952 1.532263 1.302026 1.347276 1.168791 1.613441 1.162442 1.129316 1.167859 1.291020 1.236551 1.168267 1.161679 1.194774 1.117437 1.088930 1.222437 1.283541 1.369199 1.268682 1.222155 1.325540 1.251762 1.014227 1.662936 1.223514 1.280412 1.100596 1.350125 1.218305 1.341929 1.226436 1.810522 1.144424 1.175560 1.377704 1.180765 1.304275 1.219579 1.323245 1.321879 1.376067 1.356684 1.557896 1.478493 1.373525 1.470810 1.355267 1.321550 1.508157 1.523942 1.320754 1.311739 1.454355 1.512564 1.572880 1.508362 1.686078 1.561289 1.390105 1.752803 1.379742 1.502408 1.953211 1.478918 1.569167 1.477834 1.784842 1.560209 1.457694 1.612078 1.828455 1.784144 1.736115 1.742807 1.830071 1.816037 1.945762 1.709385 1.843292 1.767275 1.650914 1.755598 2.002598 1.817629 2.023460 1.902252 2.099328 1.945924 2.074324 2.158866 2.028593 2.118962 2.106779 2.123744 2.123143 2.299080 2.112809 1.776500 2.069029 1.935378 2.383242 2.105133 2.012315 1.938491 2.234017 2.220149 2.033530 1.884452 2.294871 2.052041 1.887219 1.947175 2.229078 2.178053 2.696705 2.110648 2.305851 2.974027 2.201940 2.115325 1.953315 2.129509 2.123639 2.127414 2.405589 2.416246 2.291198 2.684649 2.244599 2.549590 2.577799 2.581283 2.409086 2.655110 2.786226 2.735110 3.026734 2.801978 2.854198 2.806237 2.838059 2.880272 2.918241 2.848218 2.954831 2.969991 2.909653 2.883317 2.923318 2.926565 2.903054 2.999446 2.754829 3.012288 2.651176 2.696781 2.804025 2.897713 2.929227 2.798702 2.596298 2.626142 2.752763 2.689850 2.856027 2.841760 2.747082 2.687539 2.766259 2.628458 2.696359 2.615625 2.736389 2.756287 2.580936 2.669047 2.588978 2.706538 2.727055 2.689726 2.850086 2.685644 2.729617 2.855602 2.771341 3.135540 2.997886 2.873320 2.815461 2.930059 2.969900 2.931726 2.993576 3.106524 4.158268 4.831437 5.357538 57.410673 57.405530 57.409980 57.411163 57.412599 57.414026 57.406403 57.406797 57.405340 57.403127 57.404726 57.401181 57.398538 57.387060 57.393473 57.384058 57.386363 57.381430 57.391457 57.384785 57.395962 57.390237 57.380917 57.384565 80.070466 105.844032 105.840567 1.131984925578D+03 PT18914S 2017-04-29T13:46:58.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13219 0.85946 0.93587 0.89684 1.08638 1.18538 1.20634 0.24777 0.30890 0.36648 1.13250 0.85916 0.97623 0.85869 1.13963 1.20054 1.04113 0.37128 0.36623 0.24390 1.15938 0.83077 0.83269 0.78262 1.01538 1.10751 0.90721 0.14489 0.22280 0.01995 1.17430 0.81399 0.73125 0.55233 0.87761 0.87623 0.86695 0.03998 0.06947 -0.00162 1.17425 0.81413 0.73066 0.63061 0.82376 0.91254 0.92966 0.07557 0.12826 0.16633 1.17422 0.81408 0.72840 0.65696 0.93211 0.90685 0.83473 0.17430 0.13270 0.08694 1.17424 0.81414 0.72460 0.61554 0.88707 0.89623 0.90046 0.07728 0.13793 0.15278 1.17421 0.81418 0.72242 0.60045 0.91269 0.89939 0.88077 0.17185 0.11468 0.10074 1.17432 0.81401 0.74201 0.64629 0.84756 0.80196 0.97562 0.08744 0.12025 0.22391 1.17419 0.81425 0.72429 0.70238 0.92799 0.93525 0.86902 0.21710 0.26337 0.15595 1.17425 0.81424 0.72395 0.59528 0.88134 0.89470 0.90108 0.10615 0.12122 0.15578 1.17425 0.81424 0.72277 0.60219 0.90300 0.89088 0.88228 0.15383 0.10811 0.12393 1.17422 0.81432 0.72677 0.67020 0.91911 0.89911 0.90413 0.22181 0.18072 0.19336 1.17422 0.81432 0.72675 0.67043 0.90427 0.89466 0.92363 0.19054 0.17016 0.23235 1.17434 0.81375 0.77393 0.28663 0.81001 0.97102 0.79894 0.07390 -0.07802 0.11892 1.17418 0.81376 0.75325 0.39158 0.89915 0.91658 0.86198 0.02359 -0.11366 0.11683 1.17426 0.81403 0.74698 0.52796 0.87752 0.93188 0.85572 0.10259 0.17237 0.18250 1.17435 0.81397 0.75399 0.52829 0.85463 0.95016 0.82664 0.10350 0.17314 0.17650 1.17452 0.81353 0.79342 0.37708 0.81911 0.87245 0.81779 0.11303 0.12350 0.10430 1.17438 0.81406 0.75366 0.53510 0.85871 0.94228 0.82268 0.11035 0.07378 0.16386 1.17434 0.81413 0.75183 0.51646 0.87661 0.91648 0.84300 0.19509 -0.04501 0.20969 1.17430 0.81378 0.76092 0.39435 0.85766 0.89846 0.89069 0.02842 -0.07313 -0.08049 1.17433 0.81388 0.75646 0.54128 0.85269 0.90575 0.88374 0.11193 0.17658 0.10300 1.17433 0.81397 0.75433 0.54403 0.84859 0.88806 0.90210 0.12280 0.11894 0.20166 1.17437 0.81408 0.75509 0.51100 0.85442 0.88524 0.89006 0.12711 0.06021 0.19352 1.17438 0.81410 0.75496 0.52347 0.85216 0.90040 0.87386 0.11736 0.18087 0.05133 1.17440 0.81409 0.75822 0.51737 0.85797 0.88525 0.87667 0.19286 0.07590 0.09181 0.52417 0.29171 0.52357 0.29416 0.52194 0.25348 0.52247 0.24168 0.52464 0.25732 0.51516 0.25285 0.52296 0.29096 0.52234 0.27363 0.52085 0.26065 0.52151 0.25873 0.52113 0.24105 0.51743 0.26008 0.50914 0.22833 0.51500 0.27142 0.51978 0.28136 0.51967 0.28806 0.51994 0.28231 0.51969 0.28274 0.51630 0.26438 0.51585 0.27678 0.51539 0.27082 0.51620 0.26218 0.51547 0.27327 0.51561 0.27521 0.52051 0.21512 0.51853 0.22480 0.52071 0.24742 0.51999 0.24409 0.51918 0.22972 0.51387 0.20105 0.52123 0.24484 0.52066 0.24274 0.52046 0.24499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.225607 -0.189283 -0.023201 -0.000486 -0.385770 -0.441291 -0.380259 -0.391368 -0.433370 -0.783793 -0.367980 -0.375462 -0.703751 -0.701317 0.256573 0.162760 -0.385804 -0.355179 -0.008730 -0.248852 -0.252620 0.335040 -0.319642 -0.368810 -0.265102 -0.242885 -0.244542 0.184112 0.182272 0.224581 0.235857 0.218034 0.231988 0.186081 0.204029 0.218501 0.219764 0.237820 0.222494 0.262532 0.213583 0.198863 0.192268 0.197756 0.197568 0.219315 0.207370 0.213794 0.221626 0.211252 0.209171 0.264373 0.256668 0.231877 0.235917 0.251109 0.285081 0.233927 0.236596 0.234548 0.00000 -9.95842 -9.93609 -9.91676 -9.91668 -9.91279 -9.91209 -9.91151 -9.91082 -9.91044 -9.91030 -9.90846 -9.90700 -9.90635 -9.90583 -9.90409 -9.89575 -9.89065 -9.88970 -9.88555 -9.88503 -9.88129 -9.87880 -0.97414 -0.93783 -0.83228 -0.78229 -0.77586 -0.72291 -0.71697 -0.70467 -0.69588 -0.68149 -0.67455 -0.67141 -0.65419 -0.62862 -0.62069 -0.58930 -0.57274 -0.56222 -0.55265 -0.54163 -0.54099 -0.52436 -0.51315 -0.50430 -0.49084 -0.47989 -0.45926 -0.45133 -0.43147 -0.43013 -0.42306 -0.41427 -0.41210 -0.40577 -0.40085 -0.39758 -0.39193 -0.38749 -0.38332 -0.37560 -0.37373 -0.36683 -0.36244 -0.35676 -0.35416 -0.34954 -0.34354 -0.34181 -0.33273 -0.33009 -0.32504 -0.31988 -0.31567 -0.31360 -0.30989 -0.30544 -0.30081 -0.30030 -0.29783 -0.29642 -0.29204 -0.28907 -0.28268 -0.28135 -0.27798 -0.27330 -0.27299 -0.23410 -0.22576 -0.22392 -0.20107 -0.19294 -0.15127 -0.09200 -0.04515 -0.03658 -0.03136 0.00697 0.04313 0.06026 0.07908 0.08510 0.08679 0.09178 0.09297 0.09546 0.09845 0.10218 0.10596 0.11398 0.11828 0.12017 0.12669 0.12887 0.13114 0.13249 0.13631 0.13998 0.14360 0.14981 0.15141 0.15173 0.15429 0.15716 0.16275 0.16391 0.16684 0.17017 0.17578 0.17815 0.17906 0.18089 0.18475 0.18695 0.18842 0.19358 0.19542 0.19809 0.20106 0.20757 0.21010 0.21459 0.21799 0.22259 0.22557 0.22716 0.23357 0.23887 0.24087 0.24555 0.25159 0.25576 0.25966 0.26345 0.26667 0.27254 0.27514 0.28168 0.28434 0.28492 0.29307 0.29327 0.29819 0.30898 0.31142 0.32098 0.32372 0.32670 0.32793 0.33189 0.33717 0.33876 0.34206 0.34534 0.35211 0.35826 0.36046 0.36187 0.36639 0.37097 0.37450 0.37881 0.38342 0.38843 0.38966 0.39647 0.40201 0.40439 0.40969 0.41297 0.41679 0.42063 0.42398 0.42696 0.43171 0.43935 0.44175 0.44634 0.45357 0.45955 0.46793 0.47168 0.47634 0.47941 0.48462 0.49055 0.49991 0.50119 0.50658 0.51123 0.52230 0.52950 0.53481 0.54614 0.55921 0.56506 0.57976 0.59799 0.60596 0.61178 0.61916 0.62555 0.63199 0.63488 0.64968 0.66157 0.67173 0.67781 0.68702 0.69756 0.71588 0.72617 0.73389 0.77896 0.79397 0.81699 0.83664 0.84039 0.86016 0.86375 0.88103 0.88299 0.89349 0.90576 0.91994 0.92941 0.93076 0.93963 0.94944 0.95939 0.96344 0.96734 0.97377 0.97866 0.98563 0.99044 1.00027 1.00760 1.02218 1.03146 1.04163 1.05440 1.06142 1.06464 1.07038 1.08093 1.08498 1.09554 1.09845 1.10032 1.10614 1.12742 1.13126 1.13491 1.14734 1.15492 1.15826 1.17218 1.17696 1.18579 1.20598 1.21211 1.22493 1.23265 1.24274 1.25586 1.26583 1.29501 1.30948 1.31489 1.32670 1.34216 1.35447 1.37230 1.40293 1.43774 1.47885 1.52759 1.54873 1.67149 1.69188 1.86970 22.27225 22.41591 22.48094 22.51777 22.52548 22.54249 22.55828 22.56066 22.57508 22.59832 22.61475 22.61965 22.63549 22.64715 22.65803 22.65898 22.66401 22.68111 22.68178 22.68881 22.69480 22.70233 22.77743 22.78143 31.57549 41.55557 41.58599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13232 0.85933 0.94170 0.92276 1.02587 1.14421 1.26293 0.21530 0.32425 0.42638 1.13255 0.85914 0.97578 0.87718 1.15838 1.21071 0.98973 0.35658 0.35337 0.30885 1.15935 0.83092 0.82286 0.77476 0.97215 1.15465 0.89285 0.13296 0.31037 0.03422 1.17438 0.81405 0.72899 0.57862 0.84890 0.88051 0.85132 0.03167 0.08653 0.01447 1.17433 0.81417 0.73024 0.63177 0.81814 0.90684 0.90454 0.06164 0.14925 0.14242 1.17431 0.81416 0.72754 0.66915 0.93958 0.88600 0.81023 0.17892 0.12171 0.09184 1.17429 0.81417 0.72355 0.62803 0.88762 0.88944 0.88206 0.09737 0.14594 0.14421 1.17430 0.81422 0.72388 0.61073 0.90652 0.88147 0.86802 0.19541 0.10318 0.09246 1.17442 0.81401 0.74296 0.65964 0.85112 0.78522 0.94783 0.10320 0.12051 0.19146 1.17423 0.81427 0.72413 0.70769 0.91857 0.91856 0.87481 0.20561 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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 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255040 -0.222275 -0.085084 -0.009437 -0.333327 -0.413437 -0.386691 -0.370194 -0.390381 -0.735524 -0.357547 -0.336289 -0.694491 -0.695383 0.269701 0.132192 -0.361862 -0.342878 -0.002460 -0.230405 -0.256820 0.363323 -0.332840 -0.367728 -0.230801 -0.234498 -0.240962 0.167708 0.164521 0.205982 0.217709 0.222259 0.222683 0.188416 0.186500 0.204023 0.221370 0.225715 0.213204 0.260107 0.207023 0.197125 0.189708 0.192057 0.193304 0.216926 0.207847 0.210692 0.217493 0.211596 0.208924 0.254672 0.264137 0.227095 0.232674 0.240018 0.269480 0.223941 0.228357 0.227874 0.00000 1.37786714e+00 1.49464666e+00 5.97179236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5022 3.7990 1.5179 5.3853 -164.8806 -157.1868 -163.1754 -14.8866 -6.8274 -2.4900 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0.000000596 -0.000000113 -0.000005563 0.000010891 0.000003439 -0.000005682 -0.000011890 -0.000002687 0.000006954 -0.000011099 -0.000014527 -0.000003940 0.000011946 -0.000000690 -0.000004628 -0.000001843 -0.000003244 0.000005051 0.000010252 -0.000000545 -0.000002114 -0.000014190 -0.000006545 0.000002895 -0.000001529 0.000004190 -0.000006397 -0.000001632 0.000003728 -0.000011361 -0.000009696 0.000005794 0.000000691 0.000001102 0.000005506 0.000000300 -0.000010986 0.000007567 0.000000235 -0.000010434 -0.000005655 0.000010673 -0.000018614 -0.000009055 -0.000000399 0.000009297 -0.000008280 0.000000704 0.000000548 -0.000006979 0.000007081 0.000006626 -0.000009655 0.000010742 0.000009452 334.26229999999975 AuxInfo=1/0/N:13,14,10,11,12,7,8,27,25,26,21,20,23,24,18,17,5,6,9,4,22,16,15,19,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,26.1/rA:60OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s4;s7;s8;s11;s12;s1;s15;s15;s16;s2s16;s17;s18s20;s19;s22;s22;s23;s24;s25s26;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000025236 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C24H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:13,14,10,11,12,7,8,27,25,26,21,20,23,24,18,17,5,6,9,4,22,16,15,19,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,26.1/rA:60OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s4;s7;s8;s11;s12;s1;s15;s15;s16;s2s16;s17;s18s20;s19;s22;s22;s23;s24;s25s26;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21678.inp" -scrdir="/scratch/" chk=000025236-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 000025236 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000510 0.000102 0.114639 0.022278 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.478686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2519.1023474286 336 780 336 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C24H33NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:13,14,10,11,12,7,8,27,25,26,21,20,23,24,18,17,5,6,9,4,22,16,15,19,3,2,1/E:(1,2)(4,5)(6,7)(9,10)(13,14)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3,24.3,26.1/rA:60OO1NCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s1s4;s4;s7;s8;s11;s12;s1;s15;s15;s16;s2s16;s17;s18s20;s19;s22;s22;s23;s24;s25s26;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2211925 0.1284582 0.0996939 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= 26106 NPrTT= 130971 LenC2= 22380 LenP2D= 66897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.89D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 318 319 319 320 320 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1137.44472551378 -1137.63492337983 -0.190197866050 -1137.79281972605 -0.157896346217 -1134.87396970781 2.918850018241 -1137.58797499440 -2.714005286597 -1137.95789233473 -0.369917340322 -1137.97775784549 -0.019865510765 -1137.98447297369 -0.006715128194 -1137.98523744917 -0.000764475481 -1137.98527001502 -0.000032565848 -1137.98527596455 -0.000005949531 -1137.98526311979 0.000012844755 -1137.98529895870 -0.000035838903 -1137.98529821250 0.000000746198 -1137.98529908948 -0.000000876978 -1137.98529910158 -0.000000012104 -1137.98529910264 -0.000000001057 -1137.98529910295 -0.000000000312 -1137.98529910298 -0.000000000028 -1137.98529910 19 1.131985672685e+03 -7.684450346617e+03 2.895377027400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361954 IEndB= 361954 NGot= 939524096 MDV= 939292015 LenX= 939292015 LenY= 939178678 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523156 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 5.27D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.71D+02 2.39D+00. 180 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 4.96D-01 5.25D-02. 180 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 1.74D-04 7.06D-04. 102 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 2.11D-08 1.28D-05. 20 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 4.26D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 3.77D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 848 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.413 33.634 288.407 13.170 -7.283 207.230 546.928 40.053 528.647 37.020 -31.915 371.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12606.700S 2017-04-29T14:39:58.000+02:00 -18.79401 -18.74449 -13.98023 -9.98213 -9.97453 -9.95842 -9.93609 -9.91677 -9.91669 -9.91280 -9.91208 -9.91152 -9.91081 -9.91044 -9.91029 -9.90844 -9.90699 -9.90634 -9.90584 -9.90408 -9.89575 -9.89065 -9.88970 -9.88555 -9.88502 -9.88129 -9.87881 -0.97414 -0.93783 -0.83227 -0.78228 -0.77582 -0.72291 -0.71697 -0.70467 -0.69588 -0.68150 -0.67456 -0.67142 -0.65419 -0.62862 -0.62069 -0.58930 -0.57274 -0.56222 -0.55265 -0.54163 -0.54099 -0.52436 -0.51315 -0.50429 -0.49083 -0.47987 -0.45924 -0.45133 -0.43147 -0.43013 -0.42306 -0.41427 -0.41210 -0.40577 -0.40085 -0.39758 -0.39194 -0.38749 -0.38333 -0.37560 -0.37374 -0.36683 -0.36244 -0.35676 -0.35416 -0.34954 -0.34354 -0.34181 -0.33273 -0.33009 -0.32504 -0.31989 -0.31567 -0.31360 -0.30989 -0.30544 -0.30080 -0.30030 -0.29783 -0.29642 -0.29204 -0.28907 -0.28268 -0.28136 -0.27799 -0.27330 -0.27299 -0.23410 -0.22578 -0.22393 -0.20107 -0.19294 -0.15124 -0.09200 -0.04516 -0.03657 -0.03136 0.00697 0.04314 0.06026 0.07908 0.08511 0.08679 0.09178 0.09297 0.09546 0.09846 0.10219 0.10600 0.11398 0.11828 0.12017 0.12669 0.12887 0.13113 0.13249 0.13631 0.13998 0.14359 0.14981 0.15140 0.15172 0.15429 0.15716 0.16274 0.16391 0.16683 0.17017 0.17578 0.17815 0.17905 0.18089 0.18474 0.18694 0.18841 0.19358 0.19542 0.19810 0.20104 0.20757 0.21010 0.21460 0.21798 0.22259 0.22557 0.22716 0.23357 0.23886 0.24087 0.24553 0.25158 0.25576 0.25967 0.26343 0.26669 0.27254 0.27512 0.28161 0.28433 0.28491 0.29302 0.29328 0.29818 0.30897 0.31144 0.32100 0.32372 0.32670 0.32793 0.33192 0.33717 0.33878 0.34206 0.34535 0.35212 0.35826 0.36046 0.36188 0.36646 0.37097 0.37455 0.37881 0.38344 0.38844 0.38967 0.39651 0.40203 0.40437 0.40969 0.41296 0.41678 0.42068 0.42401 0.42706 0.43169 0.43935 0.44173 0.44635 0.45360 0.45955 0.46793 0.47170 0.47639 0.47942 0.48467 0.49053 0.49991 0.50120 0.50656 0.51125 0.52231 0.52949 0.53481 0.54614 0.55921 0.56507 0.57984 0.59801 0.60598 0.61179 0.61917 0.62553 0.63199 0.63488 0.64969 0.66156 0.67173 0.67775 0.68695 0.69752 0.71589 0.72617 0.73387 0.77892 0.79398 0.81699 0.83668 0.84041 0.86018 0.86376 0.88105 0.88299 0.89350 0.90577 0.91997 0.92941 0.93076 0.93962 0.94939 0.95942 0.96344 0.96735 0.97377 0.97867 0.98563 0.99044 1.00027 1.00759 1.02215 1.03145 1.04161 1.05440 1.06141 1.06462 1.07037 1.08092 1.08497 1.09551 1.09844 1.10031 1.10614 1.12739 1.13127 1.13492 1.14732 1.15490 1.15826 1.17217 1.17697 1.18578 1.20598 1.21211 1.22492 1.23264 1.24273 1.25585 1.26584 1.29502 1.30947 1.31489 1.32670 1.34215 1.35447 1.37230 1.40291 1.43774 1.47887 1.52758 1.54872 1.67151 1.69189 1.86970 22.27225 22.41591 22.48095 22.51777 22.52548 22.54249 22.55829 22.56067 22.57507 22.59833 22.61476 22.61966 22.63548 22.64715 22.65802 22.65897 22.66401 22.68112 22.68178 22.68881 22.69480 22.70233 22.77743 22.78142 31.57553 41.55557 41.58599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254988 -0.222355 -0.085104 -0.008809 -0.333649 -0.413185 -0.386729 -0.370430 -0.390679 -0.735795 -0.357429 -0.336242 -0.694640 -0.695377 0.269973 0.131727 -0.361831 -0.342789 -0.002295 -0.230379 -0.256774 0.363172 -0.332495 -0.367703 -0.230795 -0.234431 -0.240984 0.167656 0.164602 0.206077 0.217671 0.222168 0.222695 0.188414 0.186521 0.204048 0.221357 0.225736 0.213261 0.260144 0.207076 0.197116 0.189689 0.192039 0.193288 0.216968 0.207890 0.210713 0.217478 0.211591 0.208915 0.254631 0.264117 0.227104 0.232647 0.239893 0.269456 0.223890 0.228292 0.227874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.254988 -0.222355 -0.085104 0.158847 0.037030 0.026654 0.024379 0.020139 0.056415 -0.055315 0.029376 0.049085 -0.059069 -0.057393 0.269973 0.131727 -0.107200 -0.078672 -0.002295 -0.003275 -0.024127 0.363172 -0.092602 -0.098248 -0.006905 -0.006139 -0.013111 0.00000 -1.41037785e+00 1.55085019e+00 -3.06395527e-01 3.23413297e+02 3.36340540e+01 2.88406537e+02 1.31701339e+01 -7.28309482e+00 2.07229928e+02 -11.6494 -9.7704 -5.0028 -0.0004 -0.0002 0.0002 5.4346 14.6977 21.4052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.9700 11.0118 21.1918 30.9482 36.8030 40.9892 58.6537 65.0087 69.1639 74.8507 82.3123 91.9635 110.3605 118.7980 133.0191 147.0969 148.2626 171.5858 176.2041 186.4676 205.2772 226.7586 242.3412 250.0822 253.4791 269.7392 282.5252 315.4801 339.9331 355.9276 394.8777 401.9780 405.2556 425.0060 434.6316 445.8569 470.1714 487.2942 510.2307 530.6027 546.6689 582.7593 612.5466 623.2043 649.7990 686.6862 698.4676 709.5257 728.0587 739.1227 750.3818 753.8628 759.7765 785.2686 800.5426 805.2463 809.7318 854.9623 856.0633 881.1788 897.3721 899.8982 913.1950 924.3026 938.4674 942.4018 944.9563 949.3529 958.1658 980.6426 984.8325 985.1814 987.9672 989.9586 1000.4475 1024.5615 1030.0612 1047.4358 1059.5202 1062.0138 1082.1135 1082.6765 1091.5491 1099.9076 1107.7737 1111.3610 1131.3255 1139.6362 1154.8655 1171.6102 1174.3270 1181.7615 1185.8260 1190.1240 1218.4258 1224.7273 1237.7008 1242.9682 1255.7142 1257.9734 1275.6455 1283.0637 1289.8324 1292.6424 1295.9321 1307.6523 1317.8663 1328.7395 1331.7393 1338.4102 1342.8269 1348.9712 1363.3888 1376.8997 1383.9963 1387.7415 1388.3675 1390.2566 1393.6955 1429.0549 1435.1165 1459.0116 1465.2404 1468.3283 1469.4174 1472.8599 1474.4471 1476.3199 1476.6273 1479.5324 1479.6292 1483.7691 1486.0848 1491.7407 1493.2980 1505.9353 1536.2003 1581.0969 1590.7117 1602.6607 1609.4771 2789.5979 2821.5193 2956.3368 2962.5500 2963.5359 2968.6677 2971.6638 2972.1523 2973.0192 2993.9168 2996.7434 2999.8654 3005.7267 3019.6284 3024.6845 3032.3161 3048.5006 3053.0969 3068.0300 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