Gaussian 09 GINC-KIMIK2078 CBGUSER 000275171 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:23,24,14,17,18,25,11,21,22,9,10,19,20,7,8,13,15,16,5,12,6,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,24.1/rA:59OO1NNCCCCCCCC3CCCC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4s13;s12;s4;s4;s16;s16;s19;s20;s17;s18;s21s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s1;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14304.inp" -scrdir="/scratch/" chk=000275171.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275171 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 6 39 12 6 13 14 15 17 18 6 7 8 26 12 9 27 28 10 29 30 11 31 32 11 33 34 35 36 16 15 37 38 40 41 42 43 44 19 20 23 45 46 24 47 48 21 49 22 50 25 57 25 58 51 52 53 54 55 56 59 1.4332 0.9881 1.2144 1.4921 1.4976 1.4923 1.4959 1.5001 1.4912 1.5584 1.5392 1.542 1.1207 1.5663 1.5337 1.1062 1.1153 1.5339 1.1069 1.1081 1.5347 1.1071 1.1059 1.5344 1.1062 1.1074 1.1068 1.1056 1.4877 1.5454 1.1112 1.1145 1.1047 1.1006 1.1019 1.1187 1.1103 1.4005 1.4065 1.5295 1.114 1.1115 1.5319 1.1132 1.1135 1.3989 1.0949 1.3953 1.092 1.3975 1.0885 1.4002 1.0884 1.0946 1.0952 1.0989 1.0948 1.0958 1.0953 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 A112 6 6 6 13 15 15 17 6 6 6 7 7 8 1 1 1 3 3 5 5 5 5 9 9 27 5 5 5 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 2 2 6 3 3 3 15 15 37 3 3 3 40 40 41 4 4 4 13 13 43 12 12 19 4 4 4 23 23 45 4 4 4 24 24 47 16 16 21 16 16 22 19 19 25 20 20 25 17 17 17 51 51 52 18 18 18 54 54 55 21 21 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 39 13 14 14 17 18 18 7 8 26 8 26 26 3 5 12 5 12 12 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 6 16 16 15 37 38 37 38 38 40 41 42 41 42 42 13 43 44 43 44 44 19 20 20 23 45 46 45 46 46 24 47 48 47 48 48 21 49 49 22 50 50 25 57 57 25 58 58 51 52 53 52 53 53 54 55 56 55 56 56 22 59 59 109.6521 115.0145 112.2716 111.7293 111.4768 112.1617 112.9879 111.623 109.4873 107.6566 110.406 108.9506 108.6292 105.8476 109.6834 106.9196 112.8737 111.3575 109.9053 111.2107 109.9119 109.8238 109.9486 109.7168 106.1002 111.1569 110.3353 109.4532 109.3862 110.133 106.2587 111.3324 109.8162 109.7835 109.7212 109.9671 106.0845 111.4692 109.6922 109.7459 109.9851 109.8086 105.992 110.9327 109.7992 110.0534 109.7791 110.0253 106.1383 117.1057 121.4751 121.3307 107.1445 112.5741 111.8053 109.7397 110.7999 104.8193 109.9989 114.3767 108.1177 107.8564 107.8209 108.4776 108.0583 113.7289 110.0717 109.6254 109.2697 106.0241 122.4563 117.7048 119.8156 110.1222 108.1498 112.7187 109.0067 110.0951 106.6107 116.3432 107.1796 107.2998 109.8346 109.666 105.9934 119.9005 120.1124 119.9863 120.0877 119.4756 120.4348 120.1598 119.7648 120.0753 119.9329 120.0137 120.0522 111.0032 112.0291 110.8233 107.9143 107.7766 107.1001 111.9448 111.6341 110.9276 107.4359 107.35 107.3096 120.0953 120.0154 119.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 17 17 17 18 18 18 15 15 15 18 18 18 15 15 15 17 17 17 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 3 3 5 5 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 6 6 3 3 3 37 37 37 38 38 38 12 12 20 20 12 12 19 19 4 4 4 45 45 45 46 46 46 4 4 4 47 47 47 48 48 48 16 16 49 49 16 16 50 50 19 19 57 57 20 20 58 58 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 3 5 12 1 5 12 1 5 12 15 37 38 15 37 38 40 41 42 40 41 42 13 43 44 13 43 44 23 45 46 23 45 46 24 47 48 24 47 48 1 3 12 1 3 12 1 3 12 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 2 16 2 16 2 16 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 19 20 19 20 4 43 44 4 43 44 4 43 44 21 49 21 49 22 50 22 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 25 57 25 57 25 58 25 58 22 59 22 59 21 59 21 59 -54.3615 67.6899 -173.1813 175.1803 55.1955 -68.9809 -55.5789 -175.5638 60.2598 -122.855 116.4126 -1.2757 107.6373 -13.0951 -130.7835 43.2637 -78.2808 160.7641 174.1917 52.6472 -68.3079 -83.0963 38.8561 157.6491 149.0674 -88.9802 29.8127 160.5489 41.5288 -76.0774 -72.0605 168.9193 51.3131 61.8621 -61.4633 -174.9385 -65.1673 171.5072 58.0321 -64.5729 53.1823 178.1521 57.9832 175.7384 -59.2918 175.9036 -66.3412 58.6285 178.1498 56.1568 -60.2098 56.1212 -65.8718 177.7617 -63.0945 174.9125 58.546 -179.2015 59.264 -57.3234 -55.9231 -177.4577 65.955 63.4874 -58.0472 -174.6345 -172.0906 11.2822 72.7312 -103.896 -53.1055 130.2673 -56.2085 65.5131 -178.2184 65.7632 -172.5152 -56.2467 -177.9113 -56.1897 60.0788 55.8874 177.9488 -65.9877 177.9746 -59.964 56.0995 -65.5943 56.4671 172.5306 55.4119 -66.1069 177.4123 -66.3648 172.1164 55.6355 177.3154 55.7966 -60.6842 -55.3226 66.208 -177.3393 -177.2148 -55.6842 60.7685 66.5162 -171.9532 -55.5005 143.6161 -34.6242 -39.9044 141.8553 176.5556 52.1099 -63.6831 -60.9304 174.6239 58.8309 54.3464 -70.0993 174.1077 -178.8554 1.4683 -0.6511 179.6726 179.3776 -0.1167 1.0889 -178.4054 -168.7711 70.5133 -49.0415 -50.2758 -170.9914 69.4539 66.3377 -54.3779 -173.9326 -61.4786 59.0071 178.6347 60.4587 -179.0556 -59.428 176.5598 -62.9545 56.6731 -0.1112 -179.9847 179.5655 -0.3079 -0.7607 179.6366 178.7287 -0.874 0.442 -179.7276 -179.685 0.1455 -0.0042 -179.8349 179.5984 -0.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 345 354 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 20632 LenP2D= 62606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.88D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00212 0.00340 0.00362 0.00374 0.00447 0.00475 0.00482 0.00498 0.00518 0.00541 0.00593 0.00665 0.01043 0.01222 0.01533 0.01699 0.01792 0.01836 0.01934 0.01947 0.02053 0.02091 0.02098 0.02104 0.02113 0.02118 0.02125 0.02214 0.03242 0.03590 0.03680 0.03718 0.03909 0.03943 0.04113 0.04525 0.04585 0.04762 0.04820 0.04844 0.04877 0.05235 0.05349 0.05397 0.05403 0.05441 0.05461 0.05498 0.05580 0.05605 0.05642 0.06066 0.06443 0.06597 0.06988 0.07401 0.07412 0.07993 0.08011 0.08042 0.08081 0.08148 0.08319 0.08449 0.08894 0.09204 0.09497 0.09737 0.09906 0.12030 0.12039 0.12542 0.12897 0.13030 0.13220 0.14356 0.15401 0.15714 0.15758 0.15899 0.15944 0.15981 0.15998 0.16001 0.16002 0.16004 0.16011 0.16015 0.16024 0.16059 0.16101 0.16254 0.17544 0.18558 0.18802 0.19243 0.20159 0.20850 0.21189 0.21995 0.22012 0.22422 0.22776 0.23435 0.23920 0.24450 0.25039 0.25381 0.25940 0.26837 0.27364 0.27475 0.27858 0.28297 0.28738 0.28840 0.28972 0.29167 0.29462 0.30076 0.30749 0.31548 0.31679 0.32166 0.32213 0.32278 0.32303 0.32375 0.32428 0.32536 0.32621 0.32804 0.32870 0.32888 0.32902 0.32935 0.32947 0.33011 0.33038 0.33068 0.33096 0.33230 0.33281 0.33504 0.33644 0.33801 0.33844 0.34017 0.34172 0.34205 0.34254 0.34283 0.34316 0.34435 0.34592 0.34898 0.34990 0.35026 0.36651 0.39136 0.40235 0.41181 0.41585 0.45158 0.45490 0.45863 0.46653 0.49705 0.59136 0.83731 RFO step: Lambda=-5.79683913D-09. 1 2 0.00069455 0.00000025 0.00000015 0.00000000 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 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 A110 A111 A112 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 2.77629 1.87778 2.40713 2.83850 2.80737 2.81441 2.80131 2.80391 2.80326 2.95260 2.92899 2.93320 2.09126 2.95647 2.92556 2.10160 2.08985 2.92442 2.09112 2.09354 2.92292 2.09797 2.09300 2.92320 2.09247 2.09729 2.09772 2.09272 2.83985 2.93106 2.10357 2.07804 2.08005 2.10423 2.08641 2.11245 2.08939 2.68980 2.69516 2.91006 2.09169 2.11650 2.93815 2.09167 2.08958 2.66930 2.06181 2.65942 2.06934 2.67111 2.07083 2.67728 2.07062 2.08944 2.08825 2.08682 2.08956 2.08881 2.09034 2.07149 1.84050 2.05503 1.99781 1.95494 1.97074 1.99728 2.01307 1.96260 1.93157 1.87824 1.91906 1.90915 1.85981 1.85340 1.90864 1.93102 1.96755 1.88016 1.92208 1.93803 1.90799 1.93534 1.88803 1.92980 1.86237 1.93822 1.92014 1.90574 1.90918 1.91962 1.86971 1.94230 1.90526 1.91811 1.90614 1.92565 1.86460 1.94912 1.91622 1.90489 1.92338 1.90475 1.86337 1.93725 1.90343 1.92455 1.90579 1.92562 1.86560 2.00692 2.08132 2.18767 1.95001 1.94930 1.90725 1.90555 1.89030 1.85828 1.91103 1.96643 1.91011 1.89648 1.88976 1.88843 1.93326 1.96725 1.88810 1.89306 1.91567 1.86502 2.17556 2.03271 2.07397 1.98087 1.87266 1.95416 1.88991 1.91145 1.84851 2.03170 1.87231 1.88995 1.90503 1.90535 1.85109 2.09643 2.07936 2.10736 2.10872 2.05987 2.11455 2.10422 2.08673 2.09224 2.09364 2.09418 2.09535 1.92176 1.95970 1.92197 1.87432 1.89570 1.88861 1.94273 1.94973 1.92275 1.88471 1.88220 1.87916 2.08931 2.09781 2.09606 -0.88446 1.24318 -2.91994 2.92504 0.83541 -1.28881 -1.00555 -3.09518 1.06379 -2.78665 1.35639 -0.69505 1.12573 -1.01441 -3.06585 0.57138 -1.54122 2.64023 2.96870 0.85610 -1.24563 -1.46132 0.66332 2.72157 2.47223 -1.68631 0.37193 2.85036 0.76328 -1.25778 -1.09067 3.10543 1.08438 1.19955 -0.93931 -2.93024 -1.13049 3.01384 1.02291 -1.11530 0.94212 3.04243 1.03850 3.09592 -1.08695 3.06422 -1.16154 0.93877 -3.12180 1.07961 -0.96898 1.00062 -1.08116 -3.12975 -1.03603 -3.11782 1.11678 3.11299 0.99677 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0.00006 0.00007 0.00006 0.00007 0.00009 0.00009 0.00009 0.00004 0.00006 0.00005 0.00003 0.00005 0.00005 0.00003 0.00005 0.00004 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00021 0.00028 0.00021 0.00028 0.00021 0.00027 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00025 0.00019 0.00018 0.00012 -0.00006 -0.00004 -0.00010 -0.00003 0.00000 -0.00007 -0.00006 -0.00004 -0.00010 -0.00005 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00018 -0.00018 -0.00016 -0.00018 -0.00018 -0.00016 -0.00022 -0.00022 -0.00020 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00011 -0.00010 -0.00010 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 2.77629 1.87777 2.40718 2.83849 2.80737 2.81444 2.80130 2.80388 2.80321 2.95260 2.92902 2.93318 2.09126 2.95646 2.92557 2.10160 2.08985 2.92444 2.09112 2.09354 2.92293 2.09797 2.09300 2.92321 2.09247 2.09729 2.09772 2.09272 2.83983 2.93104 2.10357 2.07805 2.08005 2.10423 2.08639 2.11243 2.08939 2.68981 2.69517 2.91007 2.09169 2.11649 2.93817 2.09167 2.08958 2.66930 2.06181 2.65942 2.06934 2.67111 2.07083 2.67729 2.07063 2.08945 2.08825 2.08682 2.08956 2.08881 2.09034 2.07149 1.84050 2.05502 1.99779 1.95497 1.97081 1.99730 2.01313 1.96259 1.93157 1.87826 1.91908 1.90912 1.85982 1.85339 1.90863 1.93103 1.96756 1.88016 1.92207 1.93802 1.90800 1.93531 1.88802 1.92983 1.86239 1.93821 1.92016 1.90577 1.90916 1.91961 1.86970 1.94228 1.90528 1.91811 1.90615 1.92565 1.86460 1.94913 1.91622 1.90488 1.92338 1.90474 1.86337 1.93725 1.90342 1.92456 1.90580 1.92560 1.86560 2.00690 2.08131 2.18769 1.95005 1.94931 1.90725 1.90554 1.89028 1.85826 1.91100 1.96644 1.91008 1.89648 1.88979 1.88844 1.93320 1.96723 1.88808 1.89313 1.91571 1.86502 2.17555 2.03272 2.07397 1.98088 1.87267 1.95419 1.88989 1.91144 1.84849 2.03170 1.87233 1.88995 1.90501 1.90535 1.85108 2.09643 2.07934 2.10738 2.10872 2.05986 2.11457 2.10422 2.08672 2.09224 2.09364 2.09419 2.09535 1.92177 1.95971 1.92195 1.87431 1.89572 1.88860 1.94272 1.94973 1.92276 1.88471 1.88220 1.87916 2.08931 2.09781 2.09606 -0.88449 1.24315 -2.91998 2.92510 0.83548 -1.28873 -1.00548 -3.09510 1.06388 -2.78703 1.35599 -0.69543 1.12536 -1.01480 -3.06623 0.57155 -1.54103 2.64040 2.96887 0.85629 -1.24546 -1.46155 0.66312 2.72134 2.47181 -1.68671 0.37151 2.84967 0.76261 -1.25845 -1.09118 3.10494 1.08389 1.19959 -0.93926 -2.93020 -1.13066 3.01368 1.02274 -1.11524 0.94217 3.04248 1.03857 3.09599 -1.08688 3.06431 -1.16146 0.93886 -3.12175 1.07967 -0.96893 1.00065 -1.08111 -3.12971 -1.03600 -3.11776 1.11682 3.11300 0.99680 -1.05048 -0.99145 -3.10765 1.12825 1.07584 -1.04036 -3.08765 -2.93319 0.33950 1.33114 -1.67936 -0.82109 2.45160 -0.99071 1.11447 -3.12907 1.10298 -3.07503 -1.03538 3.13651 -1.04150 0.99814 0.97537 3.11418 -1.13216 3.09801 -1.04637 0.99048 -1.13621 1.00260 3.03945 0.95705 -1.14331 3.09640 -1.14761 3.03521 0.99174 3.09107 0.99071 -1.05277 -0.95170 1.14726 -3.09044 -3.08641 -0.98745 1.05803 1.15591 -3.02832 -0.98283 2.82645 -0.26779 -0.45137 2.73758 2.90376 0.73615 -1.29567 -1.21447 2.90110 0.86929 0.80221 -1.36540 2.88596 -3.09426 0.03830 -0.00105 3.13151 3.10824 -0.02318 0.01111 -3.12031 -3.02320 1.17251 -0.93320 -0.94598 -3.03347 1.14401 1.06203 -1.02545 -3.13116 -1.02028 1.08811 -3.10732 1.10139 -3.07340 -0.98564 3.11750 -1.05730 1.03046 -0.00880 3.13070 -3.14121 -0.00171 -0.01130 3.13474 3.11979 -0.01735 0.00869 -3.13746 -3.13080 0.00624 0.00135 -3.13569 3.13849 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000003 0.003200 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148840e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 6 39 12 6 13 14 15 17 18 6 7 8 26 12 9 27 28 10 29 30 11 31 32 11 33 34 35 36 16 15 37 38 40 41 42 43 44 19 20 23 45 46 24 47 48 21 49 22 50 25 57 25 58 51 52 53 54 55 56 59 1.4692 0.9937 1.2738 1.5021 1.4856 1.4893 1.4824 1.4838 1.4834 1.5624 1.55 1.5522 1.1066 1.5645 1.5481 1.1121 1.1059 1.5475 1.1066 1.1079 1.5467 1.1102 1.1076 1.5469 1.1073 1.1098 1.1101 1.1074 1.5028 1.5511 1.1132 1.0997 1.1007 1.1135 1.1041 1.1179 1.1057 1.4234 1.4262 1.5399 1.1069 1.12 1.5548 1.1069 1.1058 1.4125 1.0911 1.4073 1.095 1.4135 1.0958 1.4168 1.0957 1.1057 1.1051 1.1043 1.1057 1.1053 1.1062 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A110 A111 A112 6 6 6 13 15 15 17 6 6 6 7 7 8 1 1 1 3 3 5 5 5 5 9 9 27 5 5 5 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 2 2 6 3 3 3 15 15 37 3 3 3 40 40 41 4 4 4 13 13 43 12 12 19 4 4 4 23 23 45 4 4 4 24 24 47 16 16 21 16 16 22 19 19 25 20 20 25 17 17 17 51 51 52 18 18 18 54 54 55 21 21 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 39 13 14 14 17 18 18 7 8 26 8 26 26 3 5 12 5 12 12 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 6 16 16 15 37 38 37 38 38 40 41 42 41 42 42 13 43 44 43 44 44 19 20 20 23 45 46 45 46 46 24 47 48 47 48 48 21 49 49 22 50 50 25 57 57 25 58 58 51 52 53 52 53 53 54 55 56 55 56 56 22 59 59 105.4526 117.7445 114.4661 112.0097 112.9148 114.4354 115.3405 112.4488 110.6706 107.6155 109.9543 109.386 106.5591 106.1921 109.3568 110.6392 112.7324 107.7251 110.1273 111.0412 109.3199 110.8867 108.1762 110.5692 106.706 111.0518 110.0161 109.1909 109.3877 109.9859 107.1263 111.2859 109.1635 109.8995 109.2137 110.3315 106.8337 111.6761 109.7912 109.1422 110.2016 109.1339 106.7632 110.9961 109.0586 110.2684 109.1939 110.3296 106.891 114.9879 119.2508 125.3442 111.7275 111.6865 109.2776 109.1801 108.3064 106.4714 109.4939 112.6682 109.4413 108.6605 108.2754 108.1988 110.7679 112.7154 108.1804 108.4646 109.7595 106.8575 124.6504 116.4656 118.8298 113.4955 107.2956 111.9649 108.284 109.5179 105.9118 116.4076 107.2756 108.2862 109.1502 109.1688 106.0596 120.1164 119.1384 120.7431 120.8207 118.0219 121.1547 120.5629 119.5605 119.8764 119.9566 119.9879 120.0549 110.109 112.2828 110.1207 107.3904 108.6156 108.2093 111.31 111.7112 110.1655 107.9857 107.8424 107.6679 119.7084 120.1955 120.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 17 17 17 18 18 18 15 15 15 18 18 18 15 15 15 17 17 17 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 3 3 5 5 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 6 6 3 3 3 37 37 37 38 38 38 12 12 20 20 12 12 19 19 4 4 4 45 45 45 46 46 46 4 4 4 47 47 47 48 48 48 16 16 49 49 16 16 50 50 19 19 57 57 20 20 58 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 3 5 12 1 5 12 1 5 12 15 37 38 15 37 38 40 41 42 40 41 42 13 43 44 13 43 44 23 45 46 23 45 46 24 47 48 24 47 48 1 3 12 1 3 12 1 3 12 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 2 16 2 16 2 16 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 19 20 19 20 4 43 44 4 43 44 4 43 44 21 49 21 49 22 50 22 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 25 57 25 57 25 58 25 58 22 59 22 59 21 59 21 -50.6759 71.2289 -167.3005 167.5924 47.8653 -73.8432 -57.6137 -177.3409 60.9507 -159.6635 77.7155 -39.8233 64.4993 -58.1217 -175.6605 32.7374 -88.3056 151.2738 170.0942 49.0512 -71.3694 -83.7275 38.0055 155.9343 141.6483 -96.6186 21.3101 163.3136 43.7327 -72.0652 -62.4909 177.9282 62.1303 68.7292 -53.8184 -167.8904 -64.7722 172.6802 58.6082 -63.9023 53.9795 174.3182 59.5017 177.3834 -62.2778 175.5669 -66.5514 53.7873 -178.8658 61.8569 -55.5187 57.3312 -61.9461 -179.3217 -59.3604 -178.6377 63.9868 178.361 57.1105 -60.1892 -56.8067 -178.0572 64.6431 61.6415 -59.6091 -176.9088 -168.0716 19.4357 76.2561 -96.2365 -47.0568 140.4505 -56.7614 63.856 -179.2815 63.1987 -176.1839 -59.3215 179.7095 -59.6732 57.1893 55.8863 178.4309 -64.8659 177.5049 -59.9505 56.7527 -65.0967 57.4479 174.1511 54.8337 -65.5079 177.4097 -65.754 173.9043 56.822 177.1045 56.7628 -60.3195 -54.5283 65.7331 -177.0689 -176.8379 -56.5765 60.6215 66.2287 -173.5098 -56.3118 161.9292 -15.3544 -25.8717 156.8447 166.3765 42.1804 -74.2307 -69.5825 166.2213 49.8103 45.9667 -78.2294 165.3596 -177.2851 2.1967 -0.0609 179.4209 178.0875 -1.3296 0.6382 -178.7789 -173.2063 67.1898 -53.4596 -54.1906 -173.7945 65.5561 60.8625 -58.7414 -179.3908 -58.4522 62.3497 -178.031 63.1104 -176.0877 -56.4685 178.6255 -60.5726 59.0467 -0.5045 179.3743 -179.9779 -0.099 -0.6492 179.6062 178.7495 -0.9951 0.4985 -179.7629 -179.3799 0.3586 0.0776 -179.6612 179.822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 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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 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 1 0.5922 -0.5244 2.6001 2.7178 -140.8821 -147.9347 -155.8294 -4.0410 -1.2686 -0.2476 7.3333 0.2807 -7.6140 -4.0410 -1.2686 -0.2476 -98.4464 17.9403 20.5831 -40.8396 29.0805 13.3531 -17.8827 -2.5010 -5.5121 23.1846 -9014.2457 -3548.8417 -1272.7318 170.1245 -83.2729 257.1244 71.2602 -53.6390 88.4345 -2135.4549 -1865.4380 -784.1510 4.3957 56.2216 102.4896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:23,24,14,17,18,25,11,21,22,9,10,19,20,7,8,13,15,16,5,12,6,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,24.1/rA:59OO1NNCCCCCCCC3CCCC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4s13;s12;s4;s4;s16;s16;s19;s20;s17;s18;s21s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s1;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2632521 0.1320221 0.0993318 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= 302 302 302 302 302 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 20378 LenP2D= 61339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.18D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1078.52300620302 -1078.72326850980 -0.200262306779 -1078.97797416605 -0.254705656249 -1077.89011465263 1.087859513420 -1078.93835522386 -1.048240571231 -1079.07337819774 -0.135022973874 -1079.07455163963 -0.001173441897 -1079.07491264152 -0.000361001883 -1079.07496769428 -0.000055052760 -1079.07496805876 -0.000000364489 -1079.07497497637 -0.000006917609 -1079.07497126261 0.000003713760 -1079.07497659455 -0.000005331936 -1079.07497676842 -0.000000173874 -1079.07497677098 -0.000000002562 -1079.07497677111 -0.000000000123 -1079.07497677113 -0.000000000019 -1079.07497677115 -0.000000000026 -1079.07497677 18 1.074276489555e+03 -7.274156749646e+03 2.739625644882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 402653184 MDV= 402445411 LenX= 402445411 LenY= 402343846 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. 2.32989399e-01 -2.06320756e-01 1.02297612e+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 8 8 7 7 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 1 -0.011535449 -0.006030842 0.016364055 0.033477869 0.009851301 -0.070624739 -0.009130102 0.008009171 -0.015642338 0.001267448 -0.009763129 0.011705606 0.003633279 0.006794498 -0.004603592 0.001287346 -0.003427106 -0.000922970 0.009400953 0.007804932 0.000752689 -0.003885320 0.001361692 -0.004404880 0.004003069 -0.003912706 0.005309429 -0.004301053 -0.004892159 -0.003395163 0.002147327 -0.006984897 -0.001620786 -0.023237886 -0.011569193 0.062444283 0.004603676 -0.006911330 0.005663309 0.002213156 -0.002423086 0.010969188 0.004508701 0.007861171 -0.011254270 0.008721580 0.001069465 0.000183387 -0.006816004 0.009007724 -0.002293289 0.000050796 0.010877465 -0.010034407 -0.005093041 -0.013332832 0.009771048 0.003954291 0.005036885 -0.007319450 -0.004245299 -0.005501140 0.004153053 -0.001894219 0.007767346 -0.005765307 -0.000028423 -0.000052666 -0.003591406 0.001972396 -0.002943693 0.002292657 -0.010947216 0.004453220 0.001493364 -0.005287725 -0.003665823 0.005643746 -0.001957764 -0.003178613 0.002237346 -0.009244556 -0.007955013 0.000280406 0.000077431 0.000214584 -0.000596327 0.001369832 -0.000612168 0.000836801 -0.000029490 0.001072110 -0.002225955 0.001027205 -0.000366649 0.001167512 -0.000935273 -0.000796059 -0.000184932 0.001727289 0.000925611 -0.000476985 -0.001342693 0.001048668 0.001664089 0.000671638 -0.001446450 -0.000520263 -0.000523097 -0.001945637 0.003766794 -0.000209875 0.004066092 0.007784677 0.005281868 0.000370714 0.000652016 0.002165181 -0.000538264 -0.001506474 -0.000904990 0.003660895 -0.006410532 0.001386785 0.002296061 0.000127049 0.003931120 0.006803429 -0.003679822 0.000572118 0.000167888 -0.003203064 0.004306985 0.002738748 0.001873910 0.000376377 -0.002550500 0.002025833 0.000589080 -0.003261787 -0.001436542 -0.002175965 -0.000012288 0.004147618 -0.001341508 0.003455782 -0.002753171 0.002392445 0.000370851 -0.001207292 0.001200460 -0.006260099 -0.004352787 0.006403149 0.000233810 0.001055928 -0.003562444 0.002295681 0.000037526 -0.004833439 -0.000565720 0.005130788 0.002179154 -0.005395679 -0.002453186 0.005819907 0.003416925 0.002036763 -0.003218180 -0.002525118 0.002630554 -0.001636932 0.004088934 -0.002322873 -0.004401966 0.001698991 0.000601377 0.070624739 0.009166623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.09707115087 -1079.09708494219 -0.000013791321 -1079.09708474776 0.000000194430 -1079.09708504667 -0.000000298913 -1079.09708504822 -0.000000001553 -1079.09708505314 -0.000000004917 -1079.09708505339 -0.000000000250 -1079.09708505347 -0.000000000074 -1079.09708505 8 1.073432870929e+03 -7.181535103384e+03 2.693838221431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 402653184 MDV= 402445411 LenX= 402445411 LenY= 402343846 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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 V V V V V V V V V V V V V V -18.765239 -18.746892 -14.003076 -13.980153 -9.989103 -9.980317 -9.916604 -9.914745 -9.914213 -9.913979 -9.913782 -9.910194 -9.909054 -9.908147 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15.955426 15.954319 15.953891 15.956989 15.957149 15.958190 15.958539 15.958239 15.957466 15.957046 15.957014 2.399587 2.612746 1.787291 1.846718 1.507618 1.329011 1.655464 1.524821 1.401871 1.451124 1.601374 1.395429 1.525217 1.529345 1.561027 1.366388 1.547846 1.434887 1.429100 1.415527 1.522016 1.317618 1.263681 1.380764 1.570192 1.243291 1.098706 1.208764 1.222182 1.124425 1.152899 1.302639 1.225611 1.149563 1.261595 1.076625 1.124892 1.137321 1.193205 1.087108 1.114328 1.763486 1.341205 1.287798 1.366896 1.137973 1.124097 1.180800 1.248118 1.415678 1.290769 1.323372 1.334833 1.484589 1.360840 1.218627 1.230948 1.276528 1.269831 1.296051 1.681829 1.168089 1.533067 1.342288 1.758248 1.371633 1.549632 2.207494 1.895372 1.731705 1.788852 1.387556 1.724975 1.547514 1.033652 1.183480 1.327721 1.266298 1.495509 1.311633 1.175229 1.326167 1.353850 1.434571 1.066540 1.176278 1.329316 1.124152 1.179861 1.295985 1.211010 1.173295 1.204337 1.342983 1.074276 1.357722 1.126148 1.337367 1.342688 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2.830735 2.805726 2.840860 2.882455 2.985969 3.045840 2.966299 2.901403 2.996817 2.972195 2.954264 2.800777 2.795858 3.004416 2.885739 2.801601 2.954429 2.690285 2.744498 2.705983 2.912890 2.678621 2.657324 2.798769 2.646772 2.665680 2.610216 2.647929 2.717079 2.669002 2.623637 2.719757 2.678225 2.688043 2.785443 2.754249 2.781841 2.758112 2.900568 2.806771 2.955416 2.813446 2.747800 2.855306 2.788244 2.896518 2.823388 2.737439 2.934945 3.043253 3.214264 2.986061 3.502683 3.259575 3.184376 4.005062 5.298058 5.231798 57.410084 57.413321 57.408493 57.416066 57.405253 57.405797 57.406083 57.406811 57.403024 57.404485 57.408234 57.379015 57.386269 57.385390 57.384783 57.384870 57.397763 57.390933 57.387282 57.390975 57.381247 80.071581 80.069493 105.842162 105.841683 1.073432870929D+03 PT21822.600S 2018-04-26T08:22:39.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|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 1.13227 0.85943 0.93583 0.92327 1.15564 1.32303 0.99168 0.40176 0.51770 0.23349 1.13243 0.85920 0.96992 0.85807 1.26241 1.02468 1.12144 0.36472 0.35590 0.22525 1.15947 0.83068 0.82788 0.83108 0.95523 0.95251 1.08162 0.13796 0.09726 0.28298 1.15948 0.83080 0.83566 0.76669 0.91970 1.05511 1.01096 0.09385 0.21599 0.19757 1.17431 0.81399 0.71989 0.58585 0.87978 0.84904 0.89633 0.03961 -0.00566 0.08403 1.17452 0.81368 0.73918 0.59028 0.81717 0.87839 0.78537 0.02465 -0.00985 0.03681 1.17425 0.81406 0.71806 0.64644 0.89914 0.89138 0.87887 0.17085 0.10130 0.14886 1.17425 0.81414 0.71900 0.64779 0.88308 0.86770 0.92174 0.14445 0.06250 0.20421 1.17428 0.81421 0.72207 0.62978 0.88646 0.86447 0.91312 0.14926 0.07682 0.18935 1.17427 0.81422 0.72169 0.63154 0.89768 0.87872 0.88831 0.14614 0.11502 0.15534 1.17428 0.81426 0.72382 0.61625 0.87951 0.89279 0.89080 0.10648 0.14503 0.14637 1.17455 0.81358 0.78730 0.41162 0.90272 0.72170 0.86932 0.04328 0.18618 0.07320 1.17434 0.81407 0.73159 0.66440 0.81208 0.94748 0.86657 0.03609 0.22586 0.12819 1.17426 0.81424 0.73215 0.71369 0.92990 0.82676 0.92890 0.19988 0.13782 0.22098 1.17438 0.81405 0.73311 0.64199 0.82463 0.93293 0.85762 0.03002 0.22505 0.14226 1.17430 0.81377 0.75282 0.43815 0.89598 0.87707 0.85864 -0.11026 -0.05354 0.02250 1.17435 0.81422 0.73330 0.61683 0.92897 0.83187 0.86210 0.15687 0.11291 0.07559 1.17435 0.81422 0.73339 0.61805 0.83483 0.89312 0.89508 0.11674 0.15069 0.14743 1.17439 0.81389 0.75905 0.55067 0.91348 0.89162 0.80986 -0.01756 0.23038 0.18210 1.17437 0.81396 0.75359 0.54962 0.92301 0.87149 0.82652 0.11742 0.16355 0.20472 1.17437 0.81407 0.75356 0.51890 0.91993 0.87167 0.83506 0.08712 0.09040 0.20393 1.17437 0.81411 0.75378 0.52037 0.90888 0.88334 0.83410 0.00382 0.18194 0.16668 1.17422 0.81432 0.72744 0.67272 0.91389 0.92519 0.88310 0.20513 0.23105 0.16049 1.17421 0.81439 0.72730 0.66646 0.91517 0.91061 0.90203 0.20831 0.18650 0.19470 1.17441 0.81411 0.75800 0.52423 0.92755 0.86503 0.82057 0.14879 0.07668 0.12186 0.51020 0.26617 0.51718 0.31079 0.51537 0.26586 0.51634 0.25845 0.51190 0.28345 0.51439 0.28782 0.51615 0.28448 0.51581 0.28413 0.51432 0.28751 0.51469 0.29498 0.51635 0.28339 0.51136 0.26308 0.50995 0.24811 0.48112 0.17408 0.50825 0.22987 0.51647 0.26484 0.51506 0.26168 0.51747 0.28669 0.51549 0.27200 0.51525 0.28336 0.51612 0.29795 0.51457 0.26900 0.51503 0.27464 0.50864 0.21423 0.51485 0.22266 0.51421 0.27322 0.51672 0.26997 0.50977 0.25206 0.51647 0.25349 0.51550 0.26436 0.51279 0.26655 0.51953 0.24859 0.51936 0.24760 0.51922 0.24860 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 O O N N 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 H -0.474103 -0.174003 -0.156678 -0.085806 -0.037174 0.149814 -0.443213 -0.438858 -0.419806 -0.422944 -0.389593 0.016558 -0.400684 -0.678585 -0.376043 0.330567 -0.307017 -0.377888 -0.307875 -0.398248 -0.269019 -0.241390 -0.707571 -0.699684 -0.231217 0.223630 0.172027 0.218772 0.225204 0.204643 0.197791 0.199368 0.200059 0.198174 0.190335 0.200260 0.225562 0.241949 0.344794 0.261883 0.218695 0.223261 0.195837 0.212510 0.201389 0.185935 0.216431 0.210331 0.277130 0.262493 0.212561 0.213313 0.238165 0.230043 0.220143 0.220665 0.231884 0.233040 0.232189 0.00000 -9.98032 -9.91660 -9.91474 -9.91421 -9.91398 -9.91378 -9.91019 -9.90905 -9.90815 -9.90813 -9.90688 -9.90474 -9.89560 -9.88824 -9.88745 -9.88361 -9.88181 -9.88086 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0.73033 0.72292 0.94764 0.82353 0.91567 0.20815 0.12977 0.20451 1.17434 0.81415 0.73012 0.64898 0.82225 0.94088 0.86404 0.04037 0.20488 0.15501 1.17437 0.81379 0.74951 0.49699 0.86718 0.84661 0.88712 -0.04779 0.03336 -0.08483 1.17434 0.81424 0.73270 0.61566 0.90462 0.81533 0.90367 0.12251 0.09150 0.14092 1.17435 0.81426 0.73344 0.62280 0.88010 0.84325 0.89831 0.14922 0.12882 0.14311 1.17441 0.81391 0.75693 0.58191 0.87114 0.85575 0.87427 0.03112 0.21127 0.19278 1.17441 0.81398 0.75475 0.56318 0.88517 0.83032 0.88559 0.13122 0.13468 0.19849 1.17441 0.81411 0.75371 0.52818 0.88569 0.83967 0.88197 0.10677 0.09506 0.15780 1.17441 0.81414 0.75356 0.53486 0.87607 0.85506 0.87731 0.04638 0.19378 0.10893 1.17425 0.81435 0.72548 0.68515 0.90500 0.91542 0.88714 0.19782 0.22451 0.17177 1.17426 0.81441 0.72587 0.67721 0.90316 0.91504 0.88573 0.20275 0.22869 0.16061 1.17445 0.81413 0.75860 0.53826 0.88918 0.83825 0.86427 0.16147 0.14302 0.04785 0.51302 0.23967 0.51384 0.31052 0.51548 0.25430 0.51559 0.26249 0.51178 0.27707 0.51313 0.29363 0.51520 0.28747 0.51509 0.28586 0.51332 0.29063 0.51337 0.29869 0.51531 0.28649 0.50987 0.25250 0.52033 0.24828 0.47947 0.17222 0.50993 0.22420 0.51031 0.27699 0.51543 0.25293 0.51136 0.29584 0.51863 0.26102 0.51857 0.27548 0.51317 0.30361 0.51689 0.26799 0.51770 0.26270 0.50804 0.17762 0.51065 0.21442 0.50969 0.27965 0.51257 0.27358 0.50823 0.25984 0.51198 0.26589 0.51175 0.26818 0.50892 0.27521 0.51584 0.25662 0.51580 0.25451 0.51580 0.25453 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 O O N N 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 H -0.480104 -0.228432 -0.145180 -0.085575 -0.057349 0.135119 -0.464518 -0.448610 -0.410044 -0.410646 -0.385170 0.084227 -0.386311 -0.671048 -0.395010 0.263702 -0.315495 -0.387665 -0.363509 -0.371784 -0.237356 -0.234504 -0.700880 -0.687730 -0.229471 0.247312 0.175643 0.230211 0.221918 0.211156 0.193240 0.197328 0.199049 0.196055 0.187946 0.198202 0.237624 0.231396 0.348311 0.265868 0.212697 0.231640 0.192794 0.220358 0.205956 0.183228 0.215122 0.219603 0.314347 0.274933 0.210662 0.213851 0.231920 0.222130 0.220065 0.215875 0.227536 0.229692 0.229672 0.00000 4.13447256e-01 2.01811169e-01 1.04042972e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0509 0.5130 2.6445 2.8915 -140.9120 -145.2928 -155.4804 -4.7995 -1.7233 -0.5997 6.3164 1.9356 -8.2520 -4.7995 -1.7233 -0.5997 -82.1547 27.1691 10.2303 -29.9766 56.8216 9.3249 -29.2896 1.8662 -13.0371 10.9636 -9203.6599 -4599.6816 -1058.4961 -45.2837 -51.1758 153.6498 -160.4380 69.4341 -144.3402 -2216.2873 -1808.1114 -928.7646 -62.5696 77.2547 33.8735 0 -1079.0970851 9.568E-9 6.782E-6 4.6960925,1.4390912,-6.1351836,-3.5682858,-1.2812196,-0.4458611 C01 [X(C21H34N2O2)] 0.4134473 0.2018112 1.0404297 @ 0.000010835 0.000004231 0.000005711 0.000008248 0.000001623 -0.000027749 0.000010251 0.000006990 0.000003226 0.000003287 0.000002116 -0.000005274 -0.000008849 0.000000072 -0.000006744 -0.000008564 -0.000002320 -0.000000080 0.000010813 -0.000005356 0.000009509 0.000001696 0.000006228 0.000008952 0.000001388 0.000000349 -0.000004609 0.000000731 -0.000000776 0.000001661 0.000000938 0.000001244 -0.000001993 -0.000015877 -0.000004384 0.000041819 0.000006616 -0.000000012 -0.000003090 -0.000000820 0.000004908 0.000009069 -0.000011580 0.000000954 -0.000001070 0.000006090 -0.000005683 -0.000000441 -0.000001774 0.000006882 -0.000007319 -0.000011276 -0.000007710 -0.000006493 -0.000002672 0.000000885 0.000014175 -0.000008943 0.000002977 0.000009128 0.000002768 -0.000004958 0.000010465 0.000000148 -0.000003910 0.000011232 -0.000003919 0.000003916 -0.000008949 0.000000410 0.000004533 -0.000007736 -0.000000422 -0.000003634 0.000014299 0.000001271 -0.000001114 -0.000000660 0.000006838 -0.000001625 -0.000001644 -0.000000391 0.000002156 -0.000003749 -0.000003463 -0.000000692 0.000003199 0.000001287 -0.000001968 0.000000802 0.000000293 0.000000205 -0.000003426 0.000004001 -0.000000258 -0.000004849 -0.000000762 -0.000001327 0.000003175 -0.000002748 0.000000401 -0.000000017 0.000004508 -0.000000315 0.000000808 0.000000180 -0.000000294 -0.000002741 -0.000000780 -0.000000792 0.000000769 -0.000002640 -0.000002617 -0.000005642 0.000001048 -0.000002025 -0.000001156 0.000000478 -0.000004724 0.000003324 -0.000002195 -0.000002357 0.000004477 0.000002598 -0.000004109 -0.000003484 0.000007345 0.000003280 -0.000004699 0.000003949 0.000001924 -0.000004655 0.000001778 0.000000807 -0.000006814 0.000001078 0.000000747 -0.000012050 -0.000003078 0.000004421 -0.000005947 -0.000003748 0.000003777 -0.000009631 0.000006089 -0.000005070 0.000009012 -0.000003327 -0.000001733 0.000008121 -0.000001425 0.000001077 -0.000010906 -0.000003678 0.000002989 -0.000012923 -0.000006274 0.000003435 -0.000009453 0.000002743 0.000002434 -0.000007864 0.000003258 0.000000714 -0.000010412 -0.000000292 0.000001757 -0.000010775 0.000004152 -0.000003216 0.000014284 -0.000006795 -0.000002205 0.000012731 -0.000000822 -0.000002848 0.000015095 312.23689999999976 AuxInfo=1/0/N:23,24,14,17,18,25,11,21,22,9,10,19,20,7,8,13,15,16,5,12,6,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,24.1/rA:59OO1NNCCCCCCCC3CCCC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4s13;s12;s4;s4;s16;s16;s19;s20;s17;s18;s21s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s1;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000275171 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:23,24,14,17,18,25,11,21,22,9,10,19,20,7,8,13,15,16,5,12,6,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,24.1/rA:59OO1NNCCCCCCCC3CCCC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4s13;s12;s4;s4;s16;s16;s19;s20;s17;s18;s21s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s1;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15620.inp" -scrdir="/scratch/" chk=000275171-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275171 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000732 0.000108 0.067125 0.022513 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.936585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2335.1669005431 318 736 318 95 95 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 59 59 59 1.00e+00 60 F C21H34N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:23,24,14,17,18,25,11,21,22,9,10,19,20,7,8,13,15,16,5,12,6,3,4,2,1/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,8.3,9.3,12.3,13.3,18.3,20.3,24.1/rA:59OO1NNCCCCCCCC3CCCC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s5;s5;s5;s7;s8;s9s10;s2s6;s3;s3;s4s13;s12;s4;s4;s16;s16;s19;s20;s17;s18;s21s22;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s1;s14;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2632521 0.1320221 0.0993318 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= 23871 NPrTT= 118968 LenC2= 20378 LenP2D= 61339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.18D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1078.55696301274 -1078.74621698003 -0.189253967282 -1078.93092158178 -0.184704601753 -1075.69495982674 3.235961755039 -1078.65697633293 -2.962016506188 -1079.07530303673 -0.418326703801 -1079.09212082316 -0.016817786430 -1079.09623083090 -0.004110007742 -1079.09689190472 -0.000661073817 -1079.09690168265 -0.000009777928 -1079.09690631581 -0.000004633164 -1079.09683645342 0.000069862395 -1079.09684631420 -0.000009860785 -1079.09684608444 0.000000229756 -1079.09684638274 -0.000000298292 -1079.09684638825 -0.000000005517 -1079.09684638938 -0.000000001128 -1079.09684638964 -0.000000000255 -1079.09684638963 0.000000000012 -1079.09684638973 -0.000000000105 -1079.09684639 20 1.073433965679e+03 -7.181536228496e+03 2.693838515884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326392 IEndB= 326392 NGot= 402653184 MDV= 402444875 LenX= 402444875 LenY= 402343310 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652272 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= 730000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.70D+02 1.06D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 9.73D+01 1.57D+00. 177 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 2.77D-01 4.59D-02. 177 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 6.47D-05 5.68D-04. 84 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 8.66D-09 9.00D-06. 3 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 6.23D-13 6.76D-08. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 5.42D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 798 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.708 26.460 241.716 5.347 -6.993 205.229 483.859 49.677 371.596 37.073 -30.800 423.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14257.300S 2018-04-26T09:22:32.000+02:00 -18.76523 -18.74689 -14.00307 -13.98015 -9.98909 -9.98031 -9.91660 -9.91474 -9.91422 -9.91398 -9.91378 -9.91020 -9.90905 -9.90815 -9.90813 -9.90688 -9.90474 -9.89557 -9.88822 -9.88743 -9.88360 -9.88179 -9.88087 -9.87973 -9.87879 -0.95192 -0.93571 -0.83572 -0.82267 -0.77771 -0.74742 -0.69226 -0.68422 -0.67990 -0.67697 -0.67557 -0.66072 -0.63530 -0.62815 -0.59208 -0.56824 -0.56413 -0.54747 -0.54185 -0.53670 -0.51945 -0.49399 -0.49137 -0.48241 -0.46034 -0.45505 -0.43912 -0.43106 -0.42316 -0.41863 -0.40804 -0.40110 -0.39977 -0.38693 -0.38628 -0.38317 -0.37888 -0.37703 -0.37343 -0.36434 -0.36289 -0.35268 -0.35043 -0.34528 -0.33881 -0.33026 -0.32822 -0.32487 -0.32215 -0.32074 -0.31841 -0.31612 -0.30781 -0.30548 -0.30174 -0.29755 -0.29306 -0.29193 -0.28851 -0.28166 -0.27750 -0.26544 -0.26212 -0.25162 -0.23334 -0.22859 -0.22668 -0.20650 -0.17079 -0.15251 -0.09138 -0.03826 -0.00780 0.04455 0.06229 0.08031 0.08483 0.09010 0.09280 0.09617 0.10096 0.10310 0.10690 0.10939 0.11171 0.11582 0.12352 0.12859 0.12980 0.13127 0.13550 0.13895 0.13974 0.14300 0.14720 0.15059 0.15456 0.15501 0.16038 0.16482 0.16790 0.16861 0.17155 0.17374 0.17976 0.18167 0.18616 0.18793 0.19458 0.19590 0.19908 0.19986 0.20187 0.20845 0.20977 0.21213 0.21759 0.22132 0.22276 0.22364 0.22605 0.23164 0.23652 0.24264 0.24723 0.25630 0.26141 0.26258 0.26470 0.26967 0.27332 0.27657 0.27986 0.28737 0.29018 0.29896 0.30064 0.30422 0.30924 0.31760 0.32184 0.32563 0.32969 0.33909 0.34492 0.34644 0.34939 0.35681 0.36145 0.36438 0.36882 0.37358 0.37734 0.38046 0.38734 0.39209 0.39630 0.40137 0.40355 0.40987 0.41793 0.42430 0.42632 0.43085 0.43422 0.43957 0.44216 0.44864 0.45756 0.46359 0.47050 0.47728 0.49026 0.49203 0.50239 0.50728 0.51238 0.51347 0.52766 0.53359 0.54547 0.55416 0.55743 0.57017 0.57498 0.59107 0.60118 0.61596 0.62520 0.63520 0.64162 0.64614 0.67289 0.67568 0.69385 0.70408 0.72554 0.73565 0.75824 0.78120 0.80447 0.81291 0.82963 0.84549 0.85488 0.86142 0.87302 0.89077 0.90330 0.90792 0.91672 0.91831 0.92995 0.93212 0.93974 0.95583 0.96361 0.96953 0.98114 0.98395 0.98620 0.99664 1.01099 1.01538 1.03912 1.04876 1.05164 1.06385 1.06896 1.07471 1.08318 1.09212 1.09399 1.10073 1.11163 1.11630 1.11975 1.13435 1.13595 1.14257 1.15878 1.16895 1.17834 1.18623 1.19638 1.20177 1.21618 1.23088 1.23951 1.25272 1.26621 1.27357 1.28391 1.29671 1.32626 1.34986 1.36878 1.37663 1.40122 1.44084 1.45487 1.48414 1.52617 1.54787 1.55326 1.64517 1.79285 1.84240 22.33702 22.48185 22.50397 22.53444 22.55543 22.55593 22.56481 22.59689 22.61670 22.61967 22.62570 22.63787 22.64911 22.66823 22.67828 22.68364 22.68712 22.69622 22.71911 22.72376 22.77722 31.54632 31.58278 41.58351 41.59831 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 O O N N 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 H -0.480135 -0.228515 -0.145105 -0.085557 -0.056970 0.135046 -0.464084 -0.448794 -0.410359 -0.410632 -0.384951 0.084539 -0.386439 -0.671047 -0.395128 0.263416 -0.315373 -0.387659 -0.363236 -0.371677 -0.237429 -0.234470 -0.700959 -0.687881 -0.229452 0.247262 0.175477 0.230070 0.221932 0.211124 0.193258 0.197350 0.199046 0.196011 0.187851 0.198174 0.237679 0.231381 0.348288 0.265855 0.212702 0.231633 0.192827 0.220387 0.205940 0.183241 0.215137 0.219581 0.314219 0.274901 0.210662 0.213862 0.231934 0.222172 0.220094 0.215905 0.227559 0.229680 0.229654 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 N N C C C C C C C C C C C C C C C C C C C C C -0.131847 -0.228515 -0.145105 -0.085557 0.190292 0.135046 -0.058536 -0.015737 -0.019751 -0.015575 0.001074 0.084539 0.082621 0.039144 0.018086 0.263416 0.073808 0.047059 -0.049017 -0.096777 -0.009870 -0.004789 -0.044501 -0.029711 0.000203 0.00000 3.75206812e-01 -2.89498708e-01 -1.03451888e+00 3.13708434e+02 2.64598730e+01 2.41715901e+02 5.34730657e+00 -6.99301211e+00 2.05229083e+02 -17.6700 -7.5334 -6.2414 0.0001 0.0004 0.0007 10.0082 21.6448 25.9335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7872 20.5678 25.7487 28.0526 34.1969 57.7163 65.5915 75.7629 86.3646 96.1739 129.3506 131.7672 154.9716 166.7760 175.5592 199.1413 213.8731 219.6660 222.8878 239.5008 258.5907 269.1088 270.3903 280.8400 283.0146 295.4481 336.4101 338.4042 359.6043 364.6533 392.1218 399.9234 402.9432 422.4130 433.5087 443.7570 464.8998 482.7277 498.1883 507.3463 553.8991 596.9444 614.7127 647.0975 688.4452 701.3838 729.8661 740.0335 773.7630 778.7222 783.3126 789.9746 795.1508 811.2272 818.7982 851.5714 865.7175 867.2630 895.7421 897.2004 917.6558 923.0405 957.2226 970.8195 971.7989 981.0151 989.4436 998.1223 1001.3438 1008.7377 1029.0099 1029.8921 1047.1180 1052.6600 1057.6251 1063.7451 1073.3364 1076.6221 1080.8212 1084.5342 1096.2461 1111.3800 1114.6800 1120.5170 1141.8401 1145.1309 1171.8063 1178.3296 1188.8045 1198.9538 1203.9421 1221.0640 1227.5103 1240.4010 1257.3393 1260.2044 1261.9598 1280.0801 1284.3390 1297.0194 1306.6744 1311.8465 1321.9051 1328.8321 1333.3455 1336.1482 1340.6535 1341.1035 1342.0810 1350.1686 1358.6117 1368.9075 1375.7814 1381.1268 1381.7147 1384.5022 1424.7654 1432.0016 1455.2813 1459.9020 1462.0386 1464.1663 1466.2488 1466.9879 1471.9938 1472.8007 1474.3374 1477.4650 1480.4805 1482.4139 1484.3769 1489.4973 1490.9557 1498.9440 1524.4909 1581.9695 1605.7042 2851.8901 2876.6335 2917.6492 2935.9175 2944.8996 2962.7802 2964.9152 2968.4351 2976.5507 2981.7335 2983.2431 2990.5254 3009.5038 3012.6733 3025.5119 3027.1480 3027.6928 3035.3439 3036.4095 3038.4343 3040.7094 3050.0665 3071.7340 3075.2027 3079.3392 3089.6375 3099.8364 3109.3318 3124.5447 3137.4524 3151.8830 3163.9032 3193.7629 3512.8953 4.9932 3.5083 3.7165 3.5296 3.1815 2.8187 2.7577 3.1881 3.0210 3.4498 3.5117 3.8656 3.5994 1.5262 3.8426 2.7047 1.4804 2.1643 1.7212 1.8379 2.0637 2.7730 1.8814 2.4514 1.9558 3.1327 2.4234 2.0618 2.7602 1.7896 2.9922 3.3918 2.7108 3.0752 3.1573 3.1856 3.3575 2.5537 1.7149 3.0717 4.4603 4.1216 6.4382 5.9664 4.3687 1.7436 2.9874 2.4403 1.1346 2.5462 1.5838 1.4903 1.4669 1.8708 2.4959 2.0239 1.3456 1.9399 1.9688 1.4886 2.8119 2.0672 1.4497 2.5522 2.5112 2.8723 5.3071 1.5969 2.7479 1.3311 2.1940 2.4251 1.6459 2.0346 1.9591 1.2842 2.2645 1.4360 2.1367 1.5875 2.9169 2.3388 1.8097 1.5277 2.2740 2.3505 1.0667 1.6975 1.1525 2.1720 2.1107 2.1544 2.3151 1.6724 1.2779 1.3329 1.3085 1.2324 1.3293 1.1828 1.4396 1.3360 1.3657 1.5301 1.3593 1.3825 1.3315 1.4328 1.3979 1.3310 1.4647 1.3203 1.2436 1.6508 3.2752 1.2544 1.1480 2.2999 1.0738 1.0704 1.0881 1.0927 1.0559 1.0782 1.2777 1.5931 1.0714 1.0780 1.0581 1.0498 1.0828 1.0696 1.0731 1.0795 8.4513 6.1942 6.0163 1.0719 1.0696 1.0506 1.0713 1.0669 1.0620 1.0623 1.0630 1.0349 1.0610 1.0370 1.0602 1.0856 1.0825 1.0967 1.0953 1.0901 1.0977 1.0999 1.0939 1.0909 1.1019 1.0990 1.0991 1.1006 1.1004 1.0883 1.0972 1.0852 1.0896 1.0944 1.0992 1.0945 1.0641 0.0002 0.0009 0.0015 0.0016 0.0022 0.0055 0.0070 0.0108 0.0133 0.0188 0.0346 0.0395 0.0509 0.0250 0.0698 0.0632 0.0399 0.0615 0.0504 0.0621 0.0813 0.1183 0.0810 0.1139 0.0923 0.1611 0.1616 0.1391 0.2103 0.1402 0.2711 0.3196 0.2593 0.3233 0.3496 0.3696 0.4276 0.3506 0.2508 0.4658 0.8063 0.8653 1.4334 1.4720 1.2200 0.5054 0.9376 0.7874 0.4002 0.9097 0.5726 0.5480 0.5465 0.7254 0.9859 0.8647 0.5942 0.8597 0.9307 0.7060 1.3951 1.0377 0.7826 1.4172 1.3973 1.6287 3.0612 0.9374 1.6234 0.7980 1.3687 1.5155 1.0633 1.3283 1.2911 0.8562 1.5371 0.9807 1.4706 1.1001 2.0653 1.7020 1.3248 1.1301 1.7468 1.8160 0.8630 1.3886 0.9596 1.8396 1.8026 1.8926 2.0553 1.5161 1.1903 1.2472 1.2278 1.1898 1.2919 1.1723 1.4482 1.3546 1.4060 1.5919 1.4239 1.4542 1.4100 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1.1287 42.6660 5.2887 11.7770 10.9347 22.1597 1.7423 5.6265 1.3144 64.9504 11.3991 4.4902 46.6100 47.2108 30.3132 55.1563 87.2511 24.6529 39.8491 1.6354 2.7742 14.1813 3.9875 48.1047 9.2936 2.8551 1.1186 5.9494 5.8093 3.2581 5.6290 11.6195 4.4476 4.7101 4.0094 0.7042 15.0826 14.8560 6.0043 3.7653 25.1378 7.2879 16.1068 1.5415 9.3372 7.0727 7.9785 10.8630 5.0140 7.0956 5.6512 10.8954 7.5965 10.4164 6.6802 5.1964 27.7690 17.7335 1.4698 87.6563 2.8054 13.3853 77.8351 65.9204 68.4535 38.3465 24.4085 37.8762 37.4062 33.8613 30.5826 18.6773 26.6115 49.4941 33.2347 10.7573 66.9388 89.6908 15.9413 9.9486 49.8408 21.2091 35.6938 82.0541 44.2421 67.4195 51.2169 42.1100 35.7393 10.3172 0.2625 17.4701 18.9586 29.1696 16.8898 3.0460 8 8 7 7 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 1 -0.05 0.09 0.02 -0.04 0.14 0.02 -0.05 0.05 -0.02 -0.08 -0.03 0.01 0.01 0.06 -0.01 -0.03 0.07 0.00 0.02 0.03 -0.02 0.04 0.09 0.01 0.06 0.01 -0.03 0.09 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