Gaussian 09 GINC-KIMIK2031 CBGUSER 000127113 EM64L-G09RevD.01 6-Jul-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 320.2109999999998 0 1 AuxInfo=1/0/N:17,22,16,20,13,15,23,11,25,19,18,24,14,8,6,10,12,21,9,7,4,2,5,1,3/CRV:7.3,10.3,11.3,12.3,18.3,22.1,23.1,25.1/rA:51OO1O1OO1CCCCCCCCCCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s7;s1s9s11;s6;s9;s10s13;s8;s16;s14s17;s2s7;s14;s3s10;s20;s18;s5s22s23;s4s21;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s1;s22;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18618.inp" -scrdir="/scratch/" chk=000127113.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 000127113 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 21 22 22 22 23 23 25 25 12 45 19 21 25 51 24 7 8 13 26 10 11 19 9 16 27 12 14 28 15 21 29 12 30 31 32 15 33 34 18 20 35 36 37 17 38 39 18 40 41 23 42 22 43 44 25 24 46 47 24 48 49 50 1.4257 0.9703 1.2266 1.2301 1.4119 0.9725 1.2292 1.5353 1.5305 1.5246 1.103 1.5402 1.5342 1.5184 1.57 1.5416 1.093 1.5528 1.5549 1.1011 1.5443 1.4988 1.0986 1.5459 1.0976 1.0963 1.0967 1.5384 1.095 1.0947 1.518 1.5369 1.0995 1.0948 1.0966 1.5303 1.0963 1.0981 1.5042 1.0966 1.0962 1.3415 1.1039 1.5189 1.0929 1.0996 1.5139 1.5104 1.0949 1.0954 1.4833 1.0842 1.0911 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 25 7 7 7 8 8 13 6 6 6 10 10 11 6 6 6 9 9 16 8 8 8 12 12 14 7 7 7 15 15 21 7 7 7 12 12 30 1 1 1 9 9 11 6 6 6 15 15 33 9 9 9 18 18 20 10 10 10 13 13 36 8 8 8 17 17 38 16 16 16 18 18 40 14 14 17 2 2 7 14 14 14 22 22 43 3 3 10 20 20 20 24 24 46 18 18 24 5 5 22 4 4 4 21 21 49 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 45 51 8 13 26 13 26 26 10 11 19 11 19 19 9 16 27 16 27 27 12 14 28 14 28 28 15 21 29 21 29 29 12 30 31 30 31 31 9 11 32 11 32 32 15 33 34 33 34 34 18 20 35 20 35 35 13 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 17 23 23 7 42 42 22 43 44 43 44 44 10 25 25 24 46 47 46 47 47 24 48 48 22 23 23 21 49 50 49 50 50 108.7582 107.5138 112.3675 103.6428 108.2711 119.3887 106.7196 105.9027 100.4601 109.1835 113.6755 115.4604 109.1668 108.8466 108.281 111.7637 111.6627 111.5406 107.7978 105.7444 111.9945 109.104 106.9433 114.2308 106.0688 108.1382 104.3423 114.4547 110.3984 111.8411 107.4863 108.1052 112.8627 109.2657 110.2429 108.2439 108.7551 107.2991 111.2978 109.9368 106.0374 114.0293 108.8606 106.2387 103.8022 111.8886 112.2742 111.0982 110.5711 107.2625 107.6089 115.8992 108.1208 111.239 107.5621 106.0834 106.6438 114.3722 109.4958 109.7088 110.0828 106.5363 112.1395 110.0156 109.6416 108.7374 109.3494 106.8078 109.1677 110.2605 109.3123 109.5337 111.7099 106.8358 113.8972 124.3452 121.618 123.4455 120.1625 116.3607 112.6657 112.4578 108.0057 109.5799 108.1922 105.5946 121.2983 122.4114 116.2903 110.1448 111.635 109.2959 108.7952 108.4941 108.4057 120.2622 122.2109 117.3503 121.8855 119.8882 118.0938 110.6771 108.0973 108.9103 109.6899 109.7853 109.6518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 45 45 45 51 51 51 8 8 8 13 13 13 26 26 26 7 7 7 13 13 13 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 6 6 10 10 11 11 6 6 6 16 16 16 27 27 27 6 6 6 9 9 9 27 27 27 8 8 8 14 14 14 28 28 28 8 8 8 12 12 12 28 28 28 7 7 7 21 21 21 29 29 29 7 7 15 15 29 29 7 7 7 30 30 30 31 31 31 6 6 6 33 33 33 34 34 34 9 9 20 20 35 35 9 9 9 18 18 18 35 35 35 8 8 8 38 38 38 39 39 39 16 16 40 40 41 41 14 14 17 17 14 14 14 43 43 43 44 44 44 3 3 3 10 10 10 20 20 46 46 47 47 18 18 48 48 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 12 12 12 25 25 25 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 9 11 32 21 49 50 10 11 19 10 11 19 10 11 19 9 16 27 9 16 27 9 16 27 15 33 34 15 33 34 15 33 34 15 21 29 15 21 29 15 21 29 12 30 31 12 30 31 12 30 31 2 42 2 42 2 42 12 14 28 12 14 28 12 14 28 17 38 39 17 38 39 17 38 39 1 11 32 1 11 32 1 11 32 18 20 35 18 20 35 18 20 35 13 36 37 13 36 37 13 36 37 3 25 3 25 3 25 1 9 32 1 9 32 1 9 32 10 36 37 10 36 37 10 36 37 17 23 17 23 17 23 22 43 44 22 43 44 22 43 44 18 40 41 18 40 41 18 40 41 14 23 14 23 14 23 24 48 24 48 24 46 47 24 46 47 24 46 47 4 49 50 4 49 50 5 23 5 23 5 23 5 22 5 22 -66.7359 165.9404 51.4981 65.2832 -174.5707 -55.4963 176.45 -61.7412 59.9948 46.2135 168.0223 -70.2416 -65.9385 55.8703 177.6064 61.6145 -175.1391 -56.9131 -176.7512 -53.5048 64.7211 -56.914 66.3324 -175.4417 -36.1041 -155.983 83.3428 -161.9872 78.134 -42.5402 77.7623 -42.1165 -162.7908 -38.113 -160.6691 77.0993 -155.3707 82.0732 -40.1583 81.6542 -40.9019 -163.1335 53.0332 -67.4501 174.8633 165.2773 44.794 -72.8925 -71.5781 167.9386 50.252 -1.9234 -179.886 -113.1632 68.8742 119.9997 -57.9629 -53.3719 179.1595 62.4208 -176.753 55.7784 -60.9604 67.5824 -59.8862 -176.6249 -174.9385 63.9098 -53.2695 -53.5591 -174.7108 68.1099 63.3582 -57.7936 -174.9728 -77.0888 47.9766 166.3911 47.5822 172.6476 -68.9379 166.5886 -68.3461 50.0685 -58.152 176.6354 57.758 175.6539 50.4413 -68.4361 57.8244 -67.3881 173.7344 16.6971 -104.7598 135.777 140.9476 19.4907 -99.9725 -100.5442 137.9989 18.5357 87.4302 -92.5601 -30.9582 149.0514 -149.0978 30.9119 77.7848 -48.0003 -167.9013 -161.1493 73.0656 -46.8354 -44.8804 -170.6655 69.4335 11.7583 136.1327 -106.9388 132.173 -103.4525 13.4759 -108.8449 15.5296 132.458 62.3561 -113.3976 -169.6911 14.5551 -53.921 130.3252 78.4724 -45.9708 -162.0889 -44.8614 -169.3046 74.5774 -161.5391 74.0177 -42.1004 53.3019 -67.072 175.7667 175.1867 54.8128 -62.3484 -68.5342 171.0918 53.9306 -59.3176 116.5656 61.5013 -122.6156 179.6678 -4.449 4.5187 179.5587 -170.9217 4.1183 55.8223 -65.1543 174.9279 -178.1682 60.8552 -59.0626 -63.5082 175.5152 55.5973 0.579 -118.6102 120.8373 -179.4308 61.3801 -59.1725 147.2849 -36.9078 -90.053 85.7543 27.6913 -156.5014 -176.8599 7.2461 7.8643 -168.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17854 LenP2D= 56406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.52D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00198 0.00460 0.00493 0.00515 0.00561 0.00605 0.00650 0.00777 0.00836 0.01018 0.01191 0.01336 0.01386 0.01571 0.01669 0.01971 0.02191 0.02286 0.02533 0.02759 0.02802 0.03258 0.03314 0.03558 0.03725 0.03861 0.03967 0.04148 0.04178 0.04234 0.04394 0.04536 0.04552 0.04595 0.04684 0.04783 0.04853 0.04989 0.05087 0.05152 0.05267 0.05311 0.05419 0.05543 0.05662 0.05966 0.06068 0.06148 0.06239 0.06480 0.06604 0.07009 0.07080 0.07268 0.07302 0.07543 0.07739 0.07954 0.08015 0.08180 0.08363 0.08680 0.08750 0.08822 0.09396 0.10127 0.10536 0.11473 0.11700 0.11861 0.12269 0.12881 0.13331 0.13725 0.15257 0.15544 0.15934 0.15985 0.16026 0.16149 0.16932 0.17540 0.18084 0.19414 0.19590 0.20282 0.21067 0.21821 0.22179 0.22928 0.23352 0.24035 0.24946 0.25027 0.25327 0.26082 0.26703 0.26860 0.27328 0.27476 0.27856 0.28518 0.28670 0.29100 0.29173 0.29443 0.29539 0.29697 0.30603 0.30905 0.30936 0.31367 0.32294 0.33162 0.33280 0.33510 0.33615 0.33714 0.33746 0.33873 0.33902 0.33949 0.34053 0.34074 0.34088 0.34102 0.34119 0.34150 0.34187 0.34226 0.34251 0.34285 0.34418 0.34492 0.34510 0.34776 0.35085 0.35465 0.40778 0.44963 0.51832 0.52998 0.54859 0.86576 0.89301 0.92430 RFO step: Lambda=-1.84716877D-07. 1 2 3 0.00113216 0.00000121 0.00000000 0.00000076 0.00000041 0.00000041 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 2.79389 1.87101 2.36727 2.39059 2.72622 1.89001 2.39785 2.94121 2.91433 2.93414 2.10766 2.99536 2.91538 2.92734 2.95775 2.92335 2.09470 2.94036 2.97563 2.10309 2.95864 2.86803 2.09815 2.91889 2.09381 2.09207 2.09839 2.96511 2.08654 2.08255 2.88276 2.93024 2.10544 2.08483 2.08658 2.94631 2.08987 2.09705 2.85576 2.09654 2.08720 2.59169 2.10741 2.91833 2.09034 2.09336 2.88974 2.89573 2.09741 2.08590 2.79313 2.07399 2.10068 2.10263 1.92317 1.86343 1.94773 1.82780 1.84356 2.09547 1.86267 1.87099 1.73872 1.91737 1.98850 2.01600 1.89216 1.90878 1.89828 1.95495 1.89068 1.93712 1.89429 1.88705 1.97510 1.90376 1.87983 1.97095 1.84544 1.88364 1.79393 2.01143 1.84744 1.99524 1.92075 1.88831 1.92722 1.91364 1.95773 1.90475 1.87959 1.87951 1.96516 1.82076 1.90320 1.97973 1.89758 1.89459 1.82849 1.94674 1.92683 1.94916 1.92103 1.89154 1.86933 2.04168 1.84966 1.94639 1.85974 1.88682 1.85243 1.90158 1.93100 1.93365 1.96421 1.88067 1.95496 1.91402 1.91436 1.90647 1.90073 1.87133 1.89939 1.89180 1.92562 1.92339 1.94169 1.88138 1.99728 2.13656 2.14462 2.18378 2.10979 1.98916 1.96903 1.94495 1.88285 1.91729 1.89001 1.85498 2.15480 2.06937 2.05902 1.94654 1.93067 1.94914 1.87780 1.89333 1.86292 2.15320 2.10616 2.02260 2.12443 2.12609 2.03135 1.95796 1.91984 1.92642 1.89989 1.88844 1.86876 -0.88922 -3.04328 1.21849 0.05254 2.16997 -2.05489 3.07532 -1.08364 1.06474 0.78225 2.90648 -1.22832 -1.19026 0.93397 3.08234 1.01467 -3.12090 -1.04112 -3.12135 -0.97374 1.10604 -0.99119 1.15642 -3.04698 -0.49482 -2.60630 1.57274 -2.69895 1.47275 -0.63139 1.45815 -0.65334 -2.75747 -0.76672 -2.94875 1.24845 -2.81847 1.28269 -0.80329 1.31626 -0.86576 -2.95175 0.99511 -1.10423 3.09169 2.94407 0.84472 -1.24254 -1.19947 2.98437 0.89711 0.25743 -2.91634 -1.66078 1.44863 2.41048 -0.76329 -0.90512 -3.11483 1.12826 -3.06340 1.01007 -1.03002 1.14838 -1.06133 -3.10142 -3.08369 1.07976 -0.97099 -0.95819 -3.07793 1.15451 1.11757 -1.00216 -3.05291 -1.18765 0.87511 2.98460 0.98598 3.04875 -1.12494 3.04195 -1.17847 0.93102 -1.03372 3.05091 0.94666 3.03739 0.83883 -1.26542 1.00396 -1.19460 2.98433 0.47982 -1.60311 2.61560 2.67239 0.58946 -1.47502 -1.48181 2.71844 0.65397 1.31310 -1.82861 -0.76014 2.38133 -2.90679 0.23468 1.23784 -0.90674 -3.01792 -2.94068 1.19792 -0.91325 -0.90507 -3.04966 1.12235 0.00057 2.06236 -2.11398 2.11046 -2.11094 -0.00410 -2.07092 -0.00913 2.09771 1.08120 -1.95884 -2.94760 0.29555 -0.89233 2.35081 1.36455 -0.80185 -2.83178 -0.79522 -2.96163 1.29163 -2.83411 1.28267 -0.74726 0.92502 -1.16691 3.05998 3.04910 0.95716 -1.09913 -1.19554 2.99572 0.93942 -1.01794 2.02157 1.05428 -2.18940 3.14004 -0.10364 0.06675 -3.13005 -2.96472 0.12166 0.94568 -1.14357 3.06740 3.12721 1.03796 -1.03425 -1.13704 3.05690 0.98468 -0.04473 -2.17357 2.08451 3.09698 0.96814 -1.05697 2.61491 -0.58082 -1.54805 1.53941 0.46113 -2.73459 -3.11322 0.08256 0.08115 -3.00625 0.00000 0.00002 0.00000 0.00014 0.00005 0.00008 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 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0.00002 0.00006 -0.00008 0.00028 0.00014 -0.00012 -0.00004 0.00015 -0.00015 0.00000 0.00006 0.00002 -0.00007 -0.00007 0.00018 -0.00011 0.00001 0.00003 0.00010 -0.00005 -0.00013 0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00009 -0.00001 -0.00014 0.00010 0.00002 0.00005 -0.00032 0.00025 0.00024 -0.00011 -0.00014 0.00011 -0.00007 -0.00002 -0.00001 0.00005 0.00010 0.00012 -0.00007 -0.00019 0.00005 0.00000 0.00014 -0.00017 0.00005 -0.00006 0.00002 0.00000 0.00002 -0.00006 0.00002 0.00001 -0.00017 0.00000 0.00014 -0.00001 0.00001 0.00003 -0.00002 -0.00007 0.00007 0.00002 -0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00006 0.00005 0.00000 0.00007 -0.00008 0.00000 0.00005 0.00004 0.00003 -0.00005 -0.00004 -0.00003 -0.00011 0.00004 0.00007 0.00003 0.00005 -0.00007 0.00003 -0.00005 0.00001 0.00002 0.00006 -0.00008 0.00000 0.00000 -0.00001 0.00007 -0.00020 0.00030 0.00016 -0.00027 -0.00006 -0.00254 -0.00272 -0.00257 0.00308 0.00319 0.00317 0.00035 0.00032 0.00014 0.00016 0.00012 -0.00006 0.00023 0.00019 0.00002 0.00000 -0.00003 0.00009 0.00009 0.00006 0.00017 0.00006 0.00003 0.00015 0.00034 0.00051 0.00049 0.00014 0.00031 0.00030 0.00024 0.00041 0.00040 -0.00053 -0.00055 -0.00094 -0.00057 -0.00059 -0.00098 -0.00052 -0.00053 -0.00093 -0.00049 -0.00070 -0.00051 -0.00044 -0.00065 -0.00046 -0.00034 -0.00055 -0.00036 0.00106 0.00118 0.00092 0.00103 0.00096 0.00107 0.00003 0.00004 0.00010 0.00001 0.00003 0.00008 0.00008 0.00010 0.00015 -0.00013 -0.00010 -0.00010 -0.00012 -0.00009 -0.00009 -0.00029 -0.00026 -0.00026 -0.00034 -0.00020 -0.00040 -0.00040 -0.00025 -0.00046 -0.00033 -0.00019 -0.00039 -0.00003 0.00003 0.00000 0.00002 0.00008 0.00005 -0.00011 -0.00005 -0.00007 0.00066 0.00076 0.00064 0.00071 0.00082 0.00069 0.00083 0.00093 0.00081 -0.00118 -0.00239 -0.00111 -0.00232 -0.00091 -0.00212 0.00046 0.00036 0.00051 0.00054 0.00045 0.00059 0.00053 0.00044 0.00058 -0.00056 -0.00066 -0.00062 -0.00063 -0.00073 -0.00069 -0.00078 -0.00088 -0.00084 0.00007 0.00020 0.00004 0.00017 0.00003 0.00017 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00016 0.00019 0.00018 0.00008 0.00011 0.00010 0.00009 0.00012 0.00010 -0.00011 -0.00024 -0.00011 -0.00024 -0.00010 -0.00024 -0.00014 -0.00010 0.00001 0.00005 -0.00012 -0.00021 -0.00021 -0.00008 -0.00017 -0.00017 -0.00017 -0.00025 -0.00026 0.00059 0.00069 0.00082 0.00174 0.00184 0.00198 0.00028 0.00020 0.00038 0.00029 0.00038 0.00030 -0.00015 -0.00007 -0.00019 -0.00011 2.79389 1.87104 2.36725 2.39080 2.72641 1.89019 2.39780 2.94125 2.91434 2.93409 2.10767 2.99499 2.91544 2.92731 2.95783 2.92335 2.09465 2.94042 2.97564 2.10311 2.95875 2.86774 2.09818 2.91878 2.09384 2.09211 2.09843 2.96531 2.08656 2.08257 2.88274 2.93030 2.10537 2.08483 2.08657 2.94629 2.08990 2.09706 2.85580 2.09654 2.08722 2.59165 2.10746 2.91834 2.09037 2.09338 2.88976 2.89579 2.09739 2.08593 2.79318 2.07400 2.10070 2.10269 1.92309 1.86371 1.94787 1.82767 1.84353 2.09562 1.86252 1.87099 1.73877 1.91740 1.98843 2.01593 1.89234 1.90867 1.89830 1.95499 1.89078 1.93707 1.89417 1.88707 1.97506 1.90373 1.87979 1.97098 1.84553 1.88363 1.79379 2.01153 1.84746 1.99528 1.92043 1.88856 1.92745 1.91354 1.95758 1.90486 1.87952 1.87950 1.96515 1.82081 1.90330 1.97985 1.89751 1.89440 1.82854 1.94673 1.92697 1.94899 1.92107 1.89148 1.86935 2.04167 1.84968 1.94634 1.85976 1.88683 1.85225 1.90158 1.93114 1.93365 1.96422 1.88071 1.95495 1.91395 1.91444 1.90650 1.90072 1.87133 1.89935 1.89183 1.92562 1.92337 1.94173 1.88137 1.99722 2.13661 2.14462 2.18385 2.10972 1.98917 1.96907 1.94499 1.88288 1.91724 1.88997 1.85495 2.15468 2.06942 2.05908 1.94657 1.93071 1.94907 1.87783 1.89328 1.86293 2.15322 2.10623 2.02252 2.12444 2.12608 2.03134 1.95803 1.91964 1.92672 1.90005 1.88816 1.86870 -0.89176 -3.04600 1.21592 0.05562 2.17316 -2.05172 3.07567 -1.08332 1.06488 0.78241 2.90661 -1.22838 -1.19004 0.93416 3.08236 1.01467 -3.12093 -1.04103 -3.12127 -0.97368 1.10622 -0.99113 1.15645 -3.04684 -0.49449 -2.60580 1.57323 -2.69881 1.47306 -0.63109 1.45839 -0.65293 -2.75708 -0.76726 -2.94930 1.24750 -2.81903 1.28211 -0.80427 1.31575 -0.86630 -2.95268 0.99462 -1.10493 3.09118 2.94363 0.84407 -1.24300 -1.19981 2.98382 0.89675 0.25850 -2.91516 -1.65986 1.44967 2.41144 -0.76221 -0.90509 -3.11479 1.12836 -3.06339 1.01010 -1.02995 1.14847 -1.06123 -3.10127 -3.08381 1.07966 -0.97109 -0.95831 -3.07802 1.15442 1.11729 -1.00242 -3.05317 -1.18799 0.87491 2.98420 0.98559 3.04850 -1.12540 3.04162 -1.17866 0.93063 -1.03375 3.05094 0.94666 3.03741 0.83891 -1.26537 1.00385 -1.19465 2.98426 0.48047 -1.60235 2.61623 2.67310 0.59028 -1.47432 -1.48098 2.71938 0.65478 1.31192 -1.83101 -0.76125 2.37901 -2.90770 0.23255 1.23829 -0.90638 -3.01741 -2.94014 1.19837 -0.91266 -0.90454 -3.04922 1.12293 0.00001 2.06170 -2.11460 2.10983 -2.11167 -0.00479 -2.07170 -0.01001 2.09687 1.08127 -1.95864 -2.94756 0.29572 -0.89230 2.35098 1.36448 -0.80192 -2.83185 -0.79527 -2.96167 1.29159 -2.83415 1.28263 -0.74729 0.92519 -1.16671 3.06016 3.04918 0.95728 -1.09904 -1.19545 2.99584 0.93952 -1.01805 2.02133 1.05417 -2.18964 3.13993 -0.10387 0.06661 -3.13015 -2.96471 0.12171 0.94556 -1.14378 3.06719 3.12713 1.03780 -1.03442 -1.13720 3.05665 0.98443 -0.04414 -2.17288 2.08533 3.09873 0.96998 -1.05499 2.61519 -0.58062 -1.54768 1.53970 0.46152 -2.73429 -3.11337 0.08249 0.08096 -3.00636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000014 0.007496 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.819247e-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 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 21 22 22 22 23 23 25 25 12 45 19 21 25 51 24 7 8 13 26 10 11 19 9 16 27 12 14 28 15 21 29 12 30 31 32 15 33 34 18 20 35 36 37 17 38 39 18 40 41 23 42 22 43 44 25 24 46 47 24 48 49 50 1.4785 0.9901 1.2527 1.265 1.4427 1.0001 1.2689 1.5564 1.5422 1.5527 1.1153 1.5851 1.5428 1.5491 1.5652 1.547 1.1085 1.556 1.5746 1.1129 1.5656 1.5177 1.1103 1.5446 1.108 1.1071 1.1104 1.5691 1.1041 1.102 1.5255 1.5506 1.1142 1.1032 1.1042 1.5591 1.1059 1.1097 1.5112 1.1094 1.1045 1.3715 1.1152 1.5443 1.1062 1.1078 1.5292 1.5324 1.1099 1.1038 1.4781 1.0975 1.1116 1.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 25 7 7 7 8 8 13 6 6 6 10 10 11 6 6 6 9 9 16 8 8 8 12 12 14 7 7 7 15 15 21 7 7 7 12 12 30 1 1 1 9 9 11 6 6 6 15 15 33 9 9 9 18 18 20 10 10 10 13 13 36 8 8 8 17 17 38 16 16 16 18 18 40 14 14 17 2 2 7 14 14 14 22 22 43 3 3 10 20 20 20 24 24 46 18 18 24 5 5 22 4 4 4 21 21 49 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 45 51 8 13 26 13 26 26 10 11 19 11 19 19 9 16 27 16 27 27 12 14 28 14 28 28 15 21 29 21 29 29 12 30 31 30 31 31 9 11 32 11 32 32 15 33 34 33 34 34 18 20 35 20 35 35 13 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 17 23 23 7 42 42 22 43 44 43 44 44 10 25 25 24 46 47 46 47 47 24 48 48 22 23 23 21 49 50 49 50 50 110.1895 106.7664 111.5969 104.7251 105.6282 120.0617 106.7229 107.1998 99.621 109.8572 113.9329 115.508 108.4129 109.365 108.7636 112.0105 108.3282 110.9889 108.5349 108.1198 113.1647 109.0776 107.7062 112.9273 105.7359 107.9248 102.7845 115.2462 105.8504 114.3187 110.051 108.1922 110.4213 109.6437 112.1694 109.1344 107.6927 107.6882 112.5953 104.322 109.0453 113.4299 108.7235 108.5521 104.765 111.5398 110.3992 111.6785 110.0668 108.3775 107.1049 116.9795 105.9776 111.5201 106.5555 108.1066 106.1362 108.9527 110.6384 110.7902 112.5409 107.7546 112.0111 109.6655 109.685 109.2329 108.904 107.2196 108.8272 108.3923 110.3299 110.2021 111.2509 107.7949 114.4356 122.4161 122.8777 125.1213 120.8822 113.9707 112.8168 111.4375 107.8795 109.8528 108.2896 106.2826 123.4608 118.5663 117.9729 111.5287 110.6191 111.6775 107.5902 108.4795 106.7372 123.3695 120.6743 115.8865 121.7211 121.8159 116.3877 112.1827 109.9988 110.3759 108.8558 108.1994 107.0722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 45 45 45 51 51 51 8 8 8 13 13 13 26 26 26 7 7 7 13 13 13 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 11 11 11 19 19 19 6 6 6 10 10 10 19 19 19 6 6 10 10 11 11 6 6 6 16 16 16 27 27 27 6 6 6 9 9 9 27 27 27 8 8 8 14 14 14 28 28 28 8 8 8 12 12 12 28 28 28 7 7 7 21 21 21 29 29 29 7 7 15 15 29 29 7 7 7 30 30 30 31 31 31 6 6 6 33 33 33 34 34 34 9 9 20 20 35 35 9 9 9 18 18 18 35 35 35 8 8 8 38 38 38 39 39 39 16 16 40 40 41 41 14 14 17 17 14 14 14 43 43 43 44 44 44 3 3 3 10 10 10 20 20 46 46 47 47 18 18 48 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 12 12 25 25 25 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 9 11 32 21 49 50 10 11 19 10 11 19 10 11 19 9 16 27 9 16 27 9 16 27 15 33 34 15 33 34 15 33 34 15 21 29 15 21 29 15 21 29 12 30 31 12 30 31 12 30 31 2 42 2 42 2 42 12 14 28 12 14 28 12 14 28 17 38 39 17 38 39 17 38 39 1 11 32 1 11 32 1 11 32 18 20 35 18 20 35 18 20 35 13 36 37 13 36 37 13 36 37 3 25 3 25 3 25 1 9 32 1 9 32 1 9 32 10 36 37 10 36 37 10 36 37 17 23 17 23 17 23 22 43 44 22 43 44 22 43 44 18 40 41 18 40 41 18 40 41 14 23 14 23 14 23 24 48 24 48 24 46 47 24 46 47 24 46 47 4 49 50 4 49 50 5 23 5 23 5 23 5 22 5 -50.9487 -174.3671 69.8143 3.0104 124.3301 -117.7365 176.2027 -62.0877 61.0052 44.8198 166.5293 -70.3778 -68.1971 53.5124 176.6053 58.1362 -178.8146 -59.6519 -178.8403 -55.7911 63.3716 -56.7911 66.2581 -174.5792 -28.3511 -149.3302 90.1116 -154.6385 84.3824 -36.1758 83.5457 -37.4334 -157.9916 -43.9301 -168.9509 71.5307 -161.4862 73.493 -46.0254 75.4163 -49.6046 -169.1229 57.0157 -63.2678 177.1409 168.6826 48.3991 -71.1922 -68.7244 170.9921 51.4007 14.7498 -167.0937 -95.1558 83.0007 138.1105 -43.7331 -51.8594 -178.4666 64.6445 -175.5199 57.8728 -59.016 65.7976 -60.8097 -177.6986 -176.6824 61.8657 -55.6335 -54.9002 -176.3522 66.1486 64.0323 -57.4197 -174.9188 -68.0475 50.1402 171.0052 56.4928 174.6805 -64.4545 174.291 -67.5213 53.3437 -59.2275 174.8043 54.2395 174.0296 48.0615 -72.5034 57.5224 -68.4457 170.9895 27.4915 -91.8515 149.8626 153.1166 33.7736 -84.5123 -84.9016 155.7554 37.4695 75.2353 -104.7718 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2109999999998 AuxInfo=1/0/N:17,22,16,20,13,15,23,11,25,19,18,24,14,8,6,10,12,21,9,7,4,2,5,1,3/CRV:7.3,10.3,11.3,12.3,18.3,22.1,23.1,25.1/rA:51OO1O1OO1CCCCCCCCCCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s7;s1s9s11;s6;s9;s10s13;s8;s16;s14s17;s2s7;s14;s3s10;s20;s18;s5s22s23;s4s21;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s1;s22;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5113493 0.1190766 0.1093687 -9.99670 -9.98675 -9.97853 -9.96816 -9.96440 -9.93342 -9.93156 -9.92632 -9.92544 -9.92231 -9.91893 -9.91371 -9.90933 -9.90518 -9.90517 -9.90245 -9.90200 -9.90066 -9.89706 -9.88883 -0.99432 -0.97825 -0.96386 -0.96027 -0.95674 -0.81708 -0.79963 -0.74846 -0.73676 -0.71902 -0.70235 -0.68460 -0.66868 -0.65769 -0.63977 -0.59555 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0.01434 0.01293 0.00090 -0.03376 0.02130 0.03312 0.01904 0.04500 0.05110 0.00857 -0.05776 -0.03489 -0.00419 0.01803 0.02354 0.07916 -0.01244 -0.00317 0.03650 -0.00824 0.01177 -0.00968 0.00358 0.00037 0.00898 -0.00567 -0.01814 -0.00874 0.00311 0.00758 -0.01261 0.00831 0.01502 -0.01202 0.02148 -0.00644 0.03001 -0.01561 -0.01714 -0.00697 -0.00304 0.06725 0.06368 0.00951 -0.00484 -0.00231 -0.00527 -0.00451 0.00205 0.00673 -0.03370 -0.00426 -0.00028 -0.00868 0.00108 -0.01718 -0.02581 -0.03011 -0.86441 0.13779 0.25560 0.01982 -0.11958 -0.05258 0.17147 0.77041 -0.32427 0.18948 0.11881 0.22722 0.11674 0.07203 -0.38575 -0.33083 0.01829 -0.22582 -0.39836 -0.36659 0.18579 -0.20991 0.28032 0.01090 -0.35438 -0.12641 -0.31918 -0.14605 0.19608 0.13595 0.02050 -0.28203 0.05138 0.04543 -0.10158 0.04846 0.04865 0.05559 -0.23239 -0.02883 0.06228 0.16205 0.13694 -0.08375 -0.11688 -0.19464 -0.05259 0.00955 -0.02777 0.10306 -0.07782 -0.28074 -0.13455 -0.21939 0.19872 0.09334 0.08657 0.03439 -0.03053 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-0.05351 -0.01420 -0.00486 0.00711 0.01534 -0.00227 0.00312 -0.00860 0.03484 0.00540 -0.00344 -0.00676 -0.00710 0.00326 -0.02905 -0.00934 -0.01109 -0.00532 0.00053 0.00027 -0.01156 0.00211 -0.01595 0.00522 0.00869 -0.00084 0.00020 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.1294 -0.3348 -3.4513 3.6469 -193.9512 -145.4238 -151.1447 0.9476 33.6907 -3.4976 -30.4446 18.0828 12.3619 0.9476 33.6907 -3.4976 -231.7606 18.8826 -6.3894 53.0168 61.3332 2.3805 -15.5124 -8.5147 0.8359 -19.2528 -11918.9533 -1988.8143 -934.4519 71.4771 948.4762 -122.9672 -0.7501 49.3825 -17.1362 -2122.4672 -1837.5743 -485.2425 -62.9496 9.4495 28.4951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:17,22,16,20,13,15,23,11,25,19,18,24,14,8,6,10,12,21,9,7,4,2,5,1,3/CRV:7.3,10.3,11.3,12.3,18.3,22.1,23.1,25.1/rA:51OO1O1OO1CCCCCCCCCCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s7;s1s9s11;s6;s9;s10s13;s8;s16;s14s17;s2s7;s14;s3s10;s20;s18;s5s22s23;s4s21;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s1;s22;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4845771 0.1164630 0.1072409 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= 284 284 285 285 285 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17784 LenP2D= 56041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.23D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 284 286 286 286 287 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1151.76897637060 -1151.94355867774 -0.174582307138 -1152.12570030629 -0.182141628555 -1150.96127634400 1.164423962295 -1152.18978190647 -1.228505562471 -1152.30084189369 -0.111059987218 -1152.30276544312 -0.001923549431 -1152.30306459897 -0.000299155857 -1152.30308817024 -0.000023571268 -1152.30309568672 -0.000007516482 -1152.30317234232 -0.000076655601 -1152.30318135633 -0.000009014006 -1152.30317920554 0.000002150793 -1152.30318161413 -0.000002408588 -1152.30318169173 -0.000000077601 -1152.30318169245 -0.000000000729 -1152.30318169263 -0.000000000176 -1152.30318169260 0.000000000029 -1152.30318169265 -0.000000000047 -1152.30318169 19 1.148341343635e+03 -7.448754326165e+03 2.768431723593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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. -4.44358350e-01 -1.31738959e-01 -1.35786474e+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 8 8 8 8 8 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 -0.025872278 0.004248471 0.023249884 0.006186987 0.026010483 0.027914884 -0.029671256 0.016156790 0.024779575 -0.012998149 -0.025532357 0.011708942 0.051248850 -0.010239486 -0.027029684 0.008959621 0.007223319 0.011225501 0.010985080 -0.008540426 -0.008904026 0.010975347 -0.002748553 -0.004483542 -0.007962431 0.010592583 -0.002557248 -0.011146666 0.007846560 -0.007585304 0.001646226 0.000075869 0.006706363 0.007113220 -0.000459099 -0.018119868 0.003186274 0.010876474 -0.000510448 0.002493408 -0.006229220 -0.001383687 -0.001977771 0.013607376 -0.007065274 -0.006827126 -0.002730830 -0.001157788 0.006363025 -0.000181071 0.000043927 -0.020475346 0.012988943 0.014593476 -0.002108256 -0.012393590 -0.008748446 -0.001274700 0.002175178 0.003992193 0.021468032 -0.011529738 -0.017897737 0.002469612 -0.004686559 0.005827188 0.008751761 -0.021007189 -0.007984617 -0.028066533 0.019063868 0.012036333 -0.002785626 0.005699383 0.000367908 0.000936518 -0.005723308 -0.006335719 -0.006415699 -0.001256845 0.006568875 0.002446493 -0.000616535 -0.007634128 0.006664453 -0.007281853 -0.003839507 0.000936677 -0.000163082 -0.006307030 -0.000614009 -0.008214171 0.003432186 0.005620128 -0.006441463 -0.010999173 0.003232591 0.004632395 -0.003224109 0.001597417 0.000009887 0.005518708 -0.005086261 0.005406421 0.005829534 -0.006024721 -0.004772448 0.003840589 -0.002535921 0.001082056 -0.005694299 -0.004673619 0.004778846 0.001273505 0.001945499 0.000031958 -0.007750204 -0.003644057 0.001358870 0.007906628 0.005326956 0.003010471 -0.001883375 -0.005619665 -0.008292118 0.000240639 -0.006973964 -0.006987642 0.001434091 0.003797735 0.000242510 0.004116060 0.013079711 -0.004375059 0.009459895 -0.004682349 -0.001132857 -0.006508114 0.003627193 -0.004601052 -0.004669975 0.005691905 0.005043963 -0.001712220 0.005954884 -0.006254117 0.000450700 0.009491915 0.001439453 -0.014467910 -0.014761115 0.008788542 0.001935851 0.051248850 0.010669816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1152.33740191405 -1152.33739531635 0.000006597698 -1152.33739503270 0.000000283651 -1152.33745796214 -0.000062929443 -1152.33746313456 -0.000005172417 -1152.33745886116 0.000004273401 -1152.33746444134 -0.000005580182 -1152.33746457084 -0.000000129500 -1152.33746457223 -0.000000001391 -1152.33746457261 -0.000000000377 -1152.33746457266 -0.000000000055 -1152.33746457258 0.000000000085 -1152.33746457 12 1.146711956127e+03 -7.390228104520e+03 2.739888151539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788716 -18.784569 -18.766333 -18.764549 -18.749167 -10.012893 -9.989931 -9.986016 -9.977123 -9.968357 -9.944784 -9.943440 -9.942762 -9.937542 -9.932167 -9.926405 -9.921448 -9.921200 -9.918963 -9.917901 -9.914438 -9.913760 -9.913545 -9.911527 -9.901827 -0.987981 -0.960854 -0.951553 -0.941343 -0.933633 -0.813966 -0.797270 -0.748962 -0.737431 -0.716209 -0.702623 -0.683989 -0.668786 -0.657795 -0.640052 -0.596746 -0.587706 -0.576291 -0.556019 -0.548499 -0.535604 -0.522664 -0.501069 -0.491539 -0.479828 -0.472009 -0.464470 -0.458038 -0.445594 -0.440368 -0.434064 -0.427180 -0.420435 -0.413073 -0.409941 -0.402394 -0.394014 -0.390203 -0.385483 -0.383042 -0.374618 -0.372854 -0.364917 -0.358704 -0.352275 -0.348825 -0.345837 -0.343800 -0.339508 -0.335814 -0.330782 -0.328413 -0.318240 -0.316700 -0.306984 -0.303102 -0.299765 -0.295221 -0.291998 -0.286946 -0.282297 -0.276547 -0.243756 -0.238589 -0.234468 -0.228423 -0.204113 -0.196586 -0.097967 -0.095588 -0.071556 0.005216 0.011623 0.043637 0.045765 0.054733 0.057035 0.071115 0.077125 0.083438 0.087511 0.092062 0.098583 0.100772 0.104494 0.106307 0.110912 0.115218 0.120240 0.121209 0.127834 0.130716 0.133862 0.136816 0.139301 0.143080 0.146266 0.148907 0.152513 0.155406 0.162534 0.165061 0.170183 0.173510 0.179816 0.183712 0.186815 0.190454 0.198360 0.200924 0.203138 0.210879 0.214372 0.218493 0.224425 0.230265 0.231542 0.239612 0.243565 0.249807 0.255720 0.262896 0.274974 0.278269 0.283453 0.286279 0.292098 0.297143 0.299341 0.304722 0.312063 0.317503 0.329336 0.334641 0.339434 0.342707 0.347701 0.352115 0.357755 0.361979 0.365536 0.375490 0.382430 0.384990 0.398014 0.401747 0.405603 0.407671 0.415894 0.424523 0.428315 0.438780 0.440627 0.446043 0.452007 0.466537 0.469273 0.472110 0.480652 0.487456 0.488606 0.497763 0.505329 0.507291 0.516509 0.520607 0.527814 0.532985 0.549170 0.551183 0.566508 0.573034 0.579843 0.585815 0.592731 0.598640 0.626204 0.648256 0.654243 0.661621 0.678777 0.695577 0.707983 0.713387 0.727321 0.743991 0.761741 0.772585 0.781364 0.797985 0.802292 0.821256 0.824156 0.837460 0.844950 0.854691 0.864619 0.868905 0.875285 0.897068 0.901022 0.912251 0.923496 0.927122 0.933613 0.945108 0.952108 0.966875 0.976102 0.984461 0.991016 0.999886 1.009909 1.012982 1.026576 1.037134 1.046922 1.062695 1.078502 1.090491 1.098105 1.108800 1.114334 1.128301 1.131531 1.151508 1.159353 1.167007 1.181003 1.188614 1.191489 1.213622 1.225195 1.239218 1.252662 1.274538 1.289757 1.294924 1.326788 1.344383 1.355652 1.401293 1.441630 1.477059 1.538504 1.589673 1.619736 1.637690 1.692441 1.702940 1.777968 1.800819 22.352029 22.414877 22.491573 22.514664 22.539391 22.571041 22.582066 22.584980 22.590620 22.622836 22.626347 22.649459 22.650026 22.667171 22.677557 22.702472 22.709264 22.722085 22.732545 22.751935 41.484450 41.512623 41.524519 41.557939 41.562001 29.116918 29.117796 29.116413 29.118650 29.117224 15.954498 15.954961 15.956743 15.959309 15.956871 15.954966 15.956572 15.955695 15.956567 15.957059 15.955466 15.957219 15.956377 15.956110 15.956579 15.957114 15.953054 15.955714 15.957520 15.957185 2.544264 2.642110 2.534687 2.621527 2.642882 1.377693 1.385886 1.442429 1.440054 1.446676 1.588940 1.510748 1.581900 1.543620 1.587535 1.449925 1.483706 1.439240 1.418538 1.527745 1.521835 1.399498 1.456739 1.412020 1.354642 1.211252 1.338930 1.172929 1.129319 1.130416 1.614418 1.193569 1.290812 1.293190 1.156132 1.248004 1.281436 1.408933 1.752725 1.541511 1.265236 1.706972 1.618131 1.303874 1.581230 1.641272 1.526006 1.467602 1.475854 1.480421 1.495279 1.570373 1.573476 1.524534 1.409079 1.435663 1.518761 1.680616 2.134076 1.373270 1.499806 1.605722 2.015510 1.974760 1.890636 2.211611 2.212190 2.333023 2.033486 1.830157 2.096754 1.612533 1.525518 1.144832 1.587332 1.379886 1.202818 1.211283 1.213077 1.204156 1.474626 1.214265 1.258621 1.278264 1.195702 1.187463 1.231821 1.420073 1.503142 1.321463 1.291894 1.361738 1.405807 1.645506 1.393985 1.453910 1.548647 1.289625 1.412565 1.421900 1.401018 1.528935 1.342450 1.351411 1.557506 1.601764 1.366747 1.518323 1.525261 1.491459 1.495026 1.554292 1.694320 1.688374 1.673290 1.486476 1.625620 1.695892 1.422728 1.566932 1.579084 1.679478 1.666977 1.451540 1.662136 1.749276 1.865150 1.683377 1.580540 1.904510 1.790772 1.848366 1.828014 1.703289 2.053109 1.912398 2.097830 2.329838 1.829878 2.031899 2.296233 1.938659 2.096201 2.089362 2.354691 2.012662 1.886456 1.975297 2.034353 2.262310 1.793769 2.211250 2.047021 2.343513 2.189573 2.107181 2.397232 2.230017 2.336389 2.258987 2.078609 2.233165 2.359271 2.214633 2.684596 2.138831 2.188414 2.083157 2.284264 2.279388 2.199131 2.205814 2.465980 2.358523 2.179433 2.086389 2.257599 1.966326 2.456059 2.138287 2.295883 2.149412 2.293114 2.427048 2.246465 2.333766 2.363338 2.421766 2.393451 2.538647 2.622320 2.676124 2.422259 2.657891 2.498272 2.594614 2.726287 2.804179 2.635126 2.741535 2.833063 2.773205 2.900603 2.928947 2.784749 2.855452 2.857293 2.808145 2.852868 2.922051 2.929237 2.793274 3.022470 2.997352 3.009295 2.982121 2.950489 2.936226 3.024897 2.978368 2.755287 2.706721 2.817466 2.860991 2.777637 2.790394 2.762527 2.806510 2.823514 2.806699 2.960703 2.712737 2.944926 2.998739 2.823338 2.918172 2.817855 2.763487 2.911205 2.859492 2.875929 2.877767 3.180713 3.185695 3.144330 3.657988 3.388147 4.724111 5.157048 5.087726 4.922783 4.793898 57.418739 57.417693 57.417042 57.405135 57.399869 57.389636 57.407987 57.410656 57.411647 57.407703 57.405853 57.393012 57.387682 57.395173 57.372790 57.387332 57.393988 57.395146 57.398807 57.394286 105.851648 105.846945 105.842798 105.842911 105.841636 1.146711956127D+03 PT15938.200S Fri Jul 7 00:17:02 2017 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13224 0.85952 0.93817 0.91067 1.12841 1.32563 1.02275 0.33671 0.49503 0.25973 1.13249 0.85915 0.97532 0.86673 1.07263 1.07476 1.23823 0.34083 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0.72152 0.65121 0.89078 0.81925 0.94172 0.14782 0.08557 0.23038 1.17429 0.81415 0.72163 0.65978 0.85235 0.90476 0.89905 0.06829 0.19869 0.19450 1.17424 0.81413 0.71933 0.70746 0.88666 0.88099 0.91473 0.18106 0.12636 0.23342 1.17452 0.81379 0.76212 0.40130 0.86666 0.90270 0.75817 -0.09773 -0.18958 0.07654 1.17470 0.81372 0.79833 0.50211 0.68737 0.87797 0.88134 0.17000 0.07408 0.11817 1.17426 0.81420 0.71707 0.67952 0.90058 0.88152 0.88545 0.15998 0.14350 0.14151 1.17466 0.81369 0.79151 0.40420 0.83213 0.81858 0.79388 0.12704 0.10757 0.05606 1.17425 0.81416 0.72374 0.65279 0.90198 0.90151 0.88021 0.18021 0.18289 0.12466 1.17438 0.81395 0.74590 0.61381 0.88877 0.91150 0.82243 0.15085 0.20287 0.22688 1.17465 0.81390 0.79303 0.35262 0.81853 0.92332 0.71526 0.05626 0.04295 0.13452 1.17434 0.81413 0.74185 0.62861 0.81655 0.88463 0.91659 0.11283 0.14766 0.14538 0.51654 0.26951 0.51287 0.20274 0.51334 0.24477 0.51376 0.25048 0.51105 0.26955 0.51062 0.24513 0.51887 0.26902 0.51694 0.28176 0.51185 0.21487 0.51355 0.25748 0.51102 0.21008 0.51511 0.27329 0.51511 0.24847 0.51358 0.26520 0.50969 0.26367 0.51341 0.25249 0.51142 0.30368 0.51677 0.26523 0.51250 0.25805 0.48669 0.16213 0.50825 0.26063 0.50864 0.24084 0.51032 0.22971 0.50789 0.25734 0.50614 0.26339 0.46915 0.16180 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 O O O O O 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 -0.439490 -0.202895 -0.222637 -0.439878 -0.227684 -0.104836 0.261376 -0.151679 -0.169782 -0.231859 -0.602014 -0.142762 -0.518879 -0.249497 -0.476737 -0.487485 -0.638371 0.531509 -0.097795 -0.497601 0.080689 -0.536386 -0.551322 0.174972 -0.382562 0.213947 0.284384 0.241888 0.235762 0.219397 0.244244 0.212116 0.201294 0.273277 0.228977 0.278905 0.211595 0.236421 0.221224 0.226639 0.234106 0.184899 0.218002 0.229447 0.351179 0.231126 0.250517 0.259971 0.234767 0.230466 0.369056 0.00000 2.10276572e-01 4.22288109e-01 -6.35586626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5345 1.0733 -1.6155 2.0119 -209.0431 -148.3061 -152.1956 -1.7754 23.5907 -8.1348 -39.1948 21.5422 17.6526 -1.7754 23.5907 -8.1348 -121.4753 37.7231 5.7632 56.8778 114.2849 91.8987 -0.7964 -2.2175 7.8687 8.5587 -13102.4672 -2073.5859 -998.8887 -120.0887 331.7727 -155.2996 -49.2858 28.8955 -62.2887 -2225.5434 -1996.3299 -524.8669 -285.5882 -58.0114 10.4953 0 -1152.3374646 5.795E-9 3.192E-5 -29.1403993,16.0160964,13.1243029,-1.3199618,17.5391328,-6.0480467 C01 [X(C20H26O5)] 0.2102766 0.4222881 -0.6355866 @ -0.000003691 0.000049201 -0.000013119 -0.000013744 0.000012767 -0.000005100 -0.000068503 0.000023758 0.000121867 -0.000003938 -0.000031200 -0.000021817 -0.000043303 -0.000000474 0.000000072 0.000007521 0.000002710 0.000012164 -0.000072186 0.000014640 -0.000043530 -0.000027151 0.000014540 0.000008756 0.000025284 -0.000018763 0.000002184 -0.000084334 -0.000026540 0.000060617 0.000040761 -0.000006988 -0.000005276 -0.000038607 -0.000005260 0.000019630 0.000019889 -0.000048436 0.000078333 -0.000029627 0.000019871 0.000012438 -0.000003737 0.000009676 -0.000073828 0.000016479 -0.000010509 -0.000001349 -0.000019630 0.000010325 0.000002766 0.000034124 -0.000029759 -0.000016220 0.000054289 0.000019206 -0.000002893 0.000010733 -0.000002255 -0.000006535 0.000171109 -0.000040728 -0.000131488 -0.000034054 -0.000003460 -0.000007911 -0.000043496 0.000016754 0.000012898 0.000077659 -0.000015381 -0.000025866 0.000001258 0.000018572 0.000002081 0.000012602 0.000003803 -0.000004942 0.000013212 -0.000008756 -0.000004323 -0.000000422 0.000003100 -0.000006917 0.000020943 0.000018903 -0.000014436 -0.000016322 0.000001592 0.000000190 -0.000008748 -0.000009371 0.000007605 0.000010572 0.000001541 -0.000015835 0.000003246 -0.000000701 -0.000017245 -0.000000973 0.000038125 -0.000004626 0.000006669 -0.000009791 -0.000011779 0.000002194 -0.000004523 0.000022134 -0.000007315 0.000022080 0.000034177 -0.000002435 0.000005157 -0.000000011 0.000001802 0.000000272 -0.000000154 0.000006012 -0.000006592 0.000001645 0.000006074 -0.000002054 0.000001331 -0.000013120 -0.000009517 0.000012326 -0.000005531 -0.000011124 -0.000007684 0.000000868 -0.000010458 -0.000005060 0.000016658 -0.000045024 0.000008700 0.000004434 -0.000008365 -0.000006866 0.000003438 -0.000007990 -0.000002164 0.000012941 -0.000010663 -0.000008932 0.000034151 0.000010654 -0.000017551 -0.000004557 0.000004472 0.000020231 -0.000069501 0.000062962 0.000041312 320.2109999999998 AuxInfo=1/0/N:17,22,16,20,13,15,23,11,25,19,18,24,14,8,6,10,12,21,9,7,4,2,5,1,3/CRV:7.3,10.3,11.3,12.3,18.3,22.1,23.1,25.1/rA:51OO1O1OO1CCCCCCCCCCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s7;s1s9s11;s6;s9;s10s13;s8;s16;s14s17;s2s7;s14;s3s10;s20;s18;s5s22s23;s4s21;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s1;s22;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000127113 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:17,22,16,20,13,15,23,11,25,19,18,24,14,8,6,10,12,21,9,7,4,2,5,1,3/CRV:7.3,10.3,11.3,12.3,18.3,22.1,23.1,25.1/rA:51OO1O1OO1CCCCCCCCCCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s7;s1s9s11;s6;s9;s10s13;s8;s16;s14s17;s2s7;s14;s3s10;s20;s18;s5s22s23;s4s21;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s1;s22;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19700.inp" -scrdir="/scratch/" chk=000127113-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 000127113 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000063 0.106265 0.022326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.310913e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2351.2905534376 302 704 302 93 93 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 51 51 51 1.00e+00 60 F C20H26O5 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 0 320.2109999999998 AuxInfo=1/0/N:17,22,16,20,13,15,23,11,25,19,18,24,14,8,6,10,12,21,9,7,4,2,5,1,3/CRV:7.3,10.3,11.3,12.3,18.3,22.1,23.1,25.1/rA:51OO1O1OO1CCCCCCCCCCCCC3C3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s7;s1s9s11;s6;s9;s10s13;s8;s16;s14s17;s2s7;s14;s3s10;s20;s18;s5s22s23;s4s21;s6;s8;s9;s10;s11;s11;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s20;s1;s22;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4845771 0.1164630 0.1072409 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= 20503 NPrTT= 103888 LenC2= 17784 LenP2D= 56041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.23D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 288 288 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1151.83558596777 -1151.85290666286 -0.017320695095 -1149.25393487936 2.598971783498 -1152.11891033452 -2.864975455155 -1152.16489456496 -0.045984230443 -1152.13898734680 0.025907218161 -1152.32376682049 -0.184779473692 -1152.33669821878 -0.012931398289 -1152.33707289702 -0.000374678237 -1152.33730147246 -0.000228575439 -1152.33728142141 0.000020051043 -1152.33597669390 0.001304727510 -1152.33739511300 -0.001418419100 -1152.33747750708 -0.000082394080 -1152.33747863032 -0.000001123240 -1152.33747993540 -0.000001305078 -1152.33748003561 -0.000000100204 -1152.33748004407 -0.000000008462 -1152.33748004651 -0.000000002442 -1152.33748004658 -0.000000000070 -1152.33748004672 -0.000000000146 -1152.33748005 21 1.146711892938e+03 -7.390228008877e+03 2.739888082455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.89D+02 9.58D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.47D+02 1.95D+00. 153 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 2.96D-01 3.97D-02. 153 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.67D-04 1.01D-03. 92 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.48D-08 5.47D-06. 7 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.37D-12 5.19D-08. 1 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.94D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 712 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.904 -5.225 209.588 -15.037 6.970 176.074 442.572 -26.269 368.827 -68.556 46.453 364.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10992.800S Fri Jul 7 01:03:24 2017 -18.78871 -18.78456 -18.76634 -18.76456 -18.74917 -10.01289 -9.98993 -9.98602 -9.97712 -9.96836 -9.94479 -9.94344 -9.94276 -9.93754 -9.93217 -9.92640 -9.92145 -9.92120 -9.91896 -9.91791 -9.91444 -9.91377 -9.91354 -9.91153 -9.90183 -0.98798 -0.96086 -0.95155 -0.94135 -0.93364 -0.81396 -0.79727 -0.74896 -0.73743 -0.71621 -0.70262 -0.68399 -0.66879 -0.65780 -0.64005 -0.59675 -0.58770 -0.57629 -0.55602 -0.54850 -0.53560 -0.52267 -0.50107 -0.49154 -0.47983 -0.47201 -0.46447 -0.45804 -0.44560 -0.44037 -0.43406 -0.42718 -0.42043 -0.41307 -0.40994 -0.40240 -0.39401 -0.39020 -0.38548 -0.38304 -0.37462 -0.37285 -0.36492 -0.35870 -0.35227 -0.34883 -0.34584 -0.34380 -0.33951 -0.33581 -0.33078 -0.32841 -0.31824 -0.31670 -0.30698 -0.30310 -0.29976 -0.29522 -0.29200 -0.28695 -0.28230 -0.27655 -0.24376 -0.23859 -0.23447 -0.22843 -0.20412 -0.19659 -0.09796 -0.09559 -0.07155 0.00521 0.01163 0.04364 0.04576 0.05473 0.05703 0.07111 0.07712 0.08344 0.08751 0.09206 0.09859 0.10077 0.10450 0.10631 0.11091 0.11522 0.12024 0.12121 0.12783 0.13072 0.13386 0.13682 0.13930 0.14308 0.14627 0.14891 0.15251 0.15541 0.16254 0.16506 0.17018 0.17351 0.17982 0.18372 0.18681 0.19045 0.19836 0.20092 0.20314 0.21089 0.21437 0.21849 0.22442 0.23026 0.23154 0.23961 0.24356 0.24981 0.25572 0.26290 0.27498 0.27827 0.28345 0.28628 0.29210 0.29714 0.29933 0.30472 0.31207 0.31750 0.32934 0.33464 0.33943 0.34271 0.34770 0.35211 0.35776 0.36197 0.36553 0.37548 0.38243 0.38499 0.39801 0.40175 0.40560 0.40767 0.41590 0.42453 0.42832 0.43878 0.44062 0.44605 0.45200 0.46655 0.46927 0.47211 0.48066 0.48746 0.48861 0.49776 0.50533 0.50729 0.51651 0.52061 0.52781 0.53299 0.54917 0.55118 0.56654 0.57301 0.57985 0.58581 0.59273 0.59863 0.62619 0.64827 0.65424 0.66160 0.67878 0.69558 0.70799 0.71339 0.72733 0.74399 0.76174 0.77258 0.78137 0.79798 0.80230 0.82126 0.82415 0.83746 0.84496 0.85469 0.86461 0.86891 0.87529 0.89707 0.90101 0.91225 0.92349 0.92712 0.93361 0.94511 0.95211 0.96687 0.97610 0.98446 0.99101 0.99989 1.00991 1.01298 1.02657 1.03713 1.04692 1.06269 1.07849 1.09049 1.09810 1.10880 1.11433 1.12830 1.13153 1.15151 1.15935 1.16701 1.18100 1.18862 1.19149 1.21362 1.22521 1.23921 1.25266 1.27454 1.28976 1.29492 1.32679 1.34438 1.35565 1.40130 1.44164 1.47707 1.53851 1.58967 1.61974 1.63768 1.69244 1.70294 1.77797 1.80082 22.35203 22.41488 22.49157 22.51466 22.53939 22.57104 22.58207 22.58498 22.59062 22.62284 22.62635 22.64946 22.65003 22.66717 22.67756 22.70247 22.70926 22.72209 22.73255 22.75193 41.48444 41.51262 41.52453 41.55794 41.56199 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 O O O O O 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 -0.439558 -0.202874 -0.222678 -0.439880 -0.227678 -0.104890 0.261404 -0.151887 -0.170353 -0.231794 -0.602158 -0.142373 -0.518806 -0.249079 -0.476839 -0.487351 -0.638344 0.531401 -0.097744 -0.497736 0.080796 -0.536256 -0.551328 0.174917 -0.382675 0.213941 0.284489 0.242006 0.235777 0.219390 0.244233 0.212078 0.201288 0.273284 0.228913 0.278936 0.211621 0.236399 0.221217 0.226622 0.234095 0.184889 0.218005 0.229464 0.351173 0.231112 0.250502 0.259996 0.234787 0.230485 0.369062 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 O O O O O C C C C C C C C C C C C C C C C C C C C -0.088384 -0.202874 -0.222678 -0.070818 -0.227678 0.109051 0.261404 0.132602 0.071654 0.003982 -0.138535 0.069705 -0.044233 -0.020165 0.013718 -0.029736 -0.177628 0.531401 0.087145 -0.050268 0.080796 -0.054642 -0.291331 0.174917 0.082597 0.00000 2.05045582e-01 3.82051901e-01 -6.62097759e-01 2.85904185e+02 -5.22493796e+00 2.09587713e+02 -1.50368779e+01 6.96957457e+00 1.76073557e+02 -8.4893 -0.0008 0.0002 0.0006 1.7953 8.6500 26.8553 32.0520 45.8966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6585 31.9691 45.8511 62.0780 71.4902 100.9282 115.8990 118.6382 130.9170 152.5064 159.9621 167.1359 194.9057 204.8140 212.9517 232.8791 253.0783 266.9990 268.5093 301.5369 316.7427 325.9493 342.8126 350.2720 370.2122 388.3714 393.4385 403.6032 432.0528 443.8952 456.6561 484.7156 507.3746 516.8694 540.8765 568.1249 592.2838 608.3374 618.7075 635.8070 671.7084 711.3591 736.6054 761.4310 764.0764 798.8650 824.5357 842.7694 854.3300 862.9124 864.6939 893.5553 899.7512 911.1815 916.5186 924.8838 951.3576 967.1280 976.3553 983.0457 992.9970 1000.4069 1010.2057 1015.7738 1030.0593 1041.9415 1058.8434 1059.8335 1074.1367 1087.4951 1092.3756 1102.8286 1120.0326 1134.1653 1144.9859 1157.9950 1161.8180 1168.5412 1173.9733 1180.1682 1190.3669 1203.7991 1213.2560 1221.2366 1222.6908 1238.1095 1247.2508 1250.1155 1262.3741 1264.5094 1274.8211 1285.7920 1294.9542 1299.5089 1302.3355 1307.5184 1316.6331 1322.0333 1325.6912 1328.8148 1337.1379 1345.4686 1346.7778 1351.8437 1364.7402 1370.9584 1373.0370 1385.1145 1403.9805 1441.8283 1448.5359 1454.7822 1464.2785 1466.7909 1468.7894 1477.8784 1481.2975 1586.7178 1608.1061 1629.0186 1638.9187 2909.0347 2919.1751 2930.0936 2939.4748 2945.8550 2962.8140 2967.3965 2971.4676 2971.9001 2975.1319 2975.9883 2986.4486 2990.5765 2999.7627 3012.9138 3025.4939 3037.0510 3041.7517 3044.1626 3055.7515 3068.1359 3073.3639 3094.9294 3126.9936 3420.9375 3566.8285 7.2555 7.6350 4.9834 6.0087 5.1944 5.0668 3.5962 4.4375 3.2252 3.0634 3.4346 4.0725 5.4707 3.9972 3.0214 3.3081 1.6812 4.9855 1.8837 3.5723 3.8995 3.2037 3.1332 3.2710 2.6147 2.4003 2.5783 1.8239 2.9214 2.2698 3.6616 3.3475 4.1876 3.0001 2.8749 3.7836 2.5055 3.1305 3.8108 3.9019 3.2909 4.3155 3.6509 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