Gaussian 09 GINC-KIMIK2021 CBGUSER 000246478 EM64L-G09RevD.01 25-Jan-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 284.1821999999998 0 1 AuxInfo=1/0/N:13,14,21,22,19,20,9,10,11,12,17,18,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5s7;s6s8;s5;s6;s7;s8;s1s11;s2s12;s3s15;s4s16;s3;s4;s19;s20s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s1;s2;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30733.inp" -scrdir="/scratch/" chk=000246478.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246478 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 15 45 16 46 17 19 18 20 7 9 11 8 10 12 9 13 23 10 14 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 37 38 17 39 18 40 41 42 43 44 21 47 48 22 49 50 22 51 52 53 54 1.4411 0.9858 1.4411 0.9857 1.4482 1.4502 1.4482 1.4502 1.5028 1.4952 1.4828 1.5028 1.4952 1.4827 1.5206 1.5051 1.101 1.5206 1.5051 1.101 1.0935 1.0894 1.0935 1.0894 1.5399 1.1138 1.113 1.5399 1.113 1.1138 1.0978 1.0969 1.0999 1.0978 1.0969 1.0999 1.5364 1.1139 1.5364 1.1139 1.1047 1.1022 1.1022 1.1047 1.5294 1.1034 1.1032 1.5294 1.1034 1.1032 1.5285 1.1088 1.1095 1.1095 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 17 18 7 9 8 10 5 5 9 9 13 6 6 10 10 14 5 5 7 7 25 6 6 8 8 27 5 5 5 15 15 29 6 6 6 16 16 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 11 11 17 2 2 2 12 12 18 3 3 3 15 15 41 4 4 4 16 16 43 3 3 3 21 21 47 4 4 4 22 22 49 19 19 19 22 22 51 20 20 20 21 21 53 1 2 3 4 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 45 46 19 20 11 11 12 12 13 23 13 23 23 14 24 14 24 24 25 26 25 26 26 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 11 17 39 17 39 39 12 18 40 18 40 40 15 41 42 41 42 42 16 43 44 43 44 44 21 47 48 47 48 48 22 49 50 49 50 50 22 51 52 51 52 52 21 53 54 53 54 54 109.2013 109.2013 113.5568 113.5568 117.6799 117.1091 117.68 117.1091 116.254 119.1804 120.9662 117.9475 113.1381 116.254 119.1803 120.9662 117.9475 113.1382 114.658 121.5998 120.5484 120.3126 111.2093 114.658 121.5998 120.5484 120.3126 111.2093 108.5038 107.8732 115.6997 110.4274 108.5473 105.734 108.5038 115.6997 107.8732 108.5472 110.4272 105.734 111.1108 110.9396 112.0172 108.2008 106.7382 107.6326 111.1107 110.9397 112.0172 108.2009 106.7382 107.6326 103.5847 110.0849 107.5847 112.3387 112.3178 110.5963 103.5846 110.0848 107.5848 112.3387 112.3179 110.5963 102.701 110.0193 109.5782 111.6028 112.4187 110.2672 102.701 109.5782 110.0192 112.4187 111.6028 110.2672 103.2474 109.0383 109.0497 112.5878 112.6731 109.954 103.2474 109.0392 109.0488 112.5877 112.6732 109.9541 110.9577 109.3262 109.1608 110.9631 110.9754 105.2874 110.9577 109.161 109.326 110.9754 110.9631 105.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 46 46 46 19 19 19 17 17 17 20 20 20 18 18 18 11 11 11 11 7 7 7 9 9 9 12 12 12 12 8 8 8 10 10 10 13 13 23 23 5 5 5 9 9 9 23 23 23 14 14 24 24 6 6 6 10 10 10 24 24 24 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 11 11 11 39 39 39 2 2 2 12 12 12 40 40 40 3 3 3 47 47 47 48 48 48 4 4 4 49 49 49 50 50 50 19 19 19 51 51 51 52 52 52 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 16 16 16 17 17 17 19 19 19 18 18 18 20 20 20 7 7 9 9 11 11 11 11 11 11 8 8 10 10 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 11 17 39 12 18 40 15 41 42 21 47 48 16 43 44 22 49 50 13 23 25 26 15 29 30 15 29 30 14 24 27 28 16 31 32 16 31 32 25 26 25 26 33 34 35 33 34 35 33 34 35 27 28 27 28 36 37 38 36 37 38 36 37 38 1 17 39 1 17 39 1 17 39 2 18 40 2 18 40 2 18 40 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 22 51 52 22 51 52 22 51 52 21 53 54 21 53 54 21 53 54 20 53 54 20 53 54 20 53 54 165.6289 45.3176 -75.2665 165.6299 45.3188 -75.2654 178.2578 -62.8088 58.5826 179.0689 59.1568 -60.9149 178.2581 58.5828 -62.8086 179.0584 59.146 -60.9258 140.7269 -0.2845 -139.4613 -0.8894 -87.991 152.3636 34.2387 -157.6651 82.6894 -35.4355 140.7269 -0.2845 -139.4612 -0.8894 -87.9901 34.2396 152.3645 -157.6642 -35.4345 82.6904 1.5729 -144.6967 148.4097 2.1402 -90.4397 149.147 28.8434 -158.8234 80.7634 -39.5403 52.8785 -67.5347 172.1617 1.5729 -144.6967 148.4099 2.1403 -90.4396 149.1471 28.8435 -158.8233 80.7634 -39.5402 52.8785 -67.5347 172.1617 171.9695 -69.2629 56.1734 -69.9959 48.7716 174.208 45.483 164.2506 -70.3131 171.9706 -69.262 56.1744 45.4841 164.2514 -70.3121 -69.9948 48.7725 174.209 -65.7076 176.4734 51.9743 179.4177 61.5986 -62.9005 53.0467 -64.7724 170.7285 -65.7091 51.9728 176.4719 179.4164 -62.9017 61.5974 53.0453 170.7272 -64.7737 -179.3478 57.947 -56.7395 -61.9028 175.392 60.7055 63.1525 -59.5526 -174.2391 -179.3566 -56.748 57.9383 -61.9106 60.698 175.3843 63.1447 -174.2467 -59.5604 179.9473 58.3962 -58.3003 -58.3 -179.8511 63.4524 58.3966 -63.1545 -179.851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 324 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 12809 LenP2D= 38943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.35D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00220 0.00238 0.00285 0.00363 0.00377 0.00389 0.00467 0.00597 0.00608 0.00698 0.00987 0.01028 0.01030 0.01054 0.01149 0.01281 0.01954 0.02011 0.02512 0.02887 0.03424 0.03452 0.03621 0.03631 0.04081 0.04211 0.04324 0.04338 0.04525 0.04564 0.04829 0.04863 0.04876 0.05140 0.05258 0.05288 0.05458 0.05519 0.05526 0.05538 0.05709 0.05728 0.05754 0.05756 0.05758 0.05781 0.05828 0.05850 0.06053 0.06306 0.07314 0.07445 0.08175 0.08225 0.08795 0.09105 0.09838 0.10781 0.10880 0.11100 0.11185 0.11445 0.11501 0.12115 0.12116 0.12136 0.12180 0.12494 0.13361 0.13402 0.13526 0.13585 0.13692 0.14904 0.15746 0.15966 0.16000 0.16000 0.16000 0.16000 0.16140 0.16393 0.16596 0.16677 0.16837 0.16866 0.17991 0.18012 0.19398 0.19532 0.21784 0.21904 0.21913 0.21962 0.21969 0.22025 0.22701 0.23722 0.25000 0.25971 0.26355 0.27144 0.27586 0.28080 0.28527 0.28843 0.29215 0.29476 0.29523 0.29863 0.30723 0.31846 0.31864 0.31921 0.32189 0.32193 0.32199 0.32221 0.32263 0.32282 0.32487 0.32656 0.32726 0.32753 0.33006 0.33169 0.33232 0.33310 0.33327 0.33338 0.33360 0.33436 0.33567 0.33570 0.33665 0.33692 0.33735 0.33922 0.33978 0.34030 0.34094 0.34257 0.34399 0.34410 0.34732 0.34884 0.34960 0.38144 0.38225 0.38476 0.39439 0.39541 0.41759 0.50210 0.50284 RFO step: Lambda=-2.85950826D-08. 1 2 3 0.00176481 0.00000132 0.00000000 0.00000065 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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0.00061 0.00062 -0.00015 -0.00015 -0.00011 -0.00011 0.00055 0.00053 0.00054 0.00057 0.00055 0.00056 0.00061 0.00060 0.00061 -0.00013 -0.00014 -0.00010 -0.00018 -0.00019 -0.00015 -0.00019 -0.00021 -0.00016 -0.00012 -0.00014 -0.00009 -0.00019 -0.00021 -0.00016 -0.00017 -0.00019 -0.00014 -0.00026 -0.00020 -0.00023 -0.00026 -0.00019 -0.00023 -0.00023 -0.00017 -0.00020 -0.00040 -0.00036 -0.00032 -0.00038 -0.00034 -0.00031 -0.00035 -0.00031 -0.00028 -0.00054 -0.00045 -0.00053 -0.00046 -0.00037 -0.00045 -0.00050 -0.00041 -0.00049 -0.00054 -0.00053 -0.00045 -0.00046 -0.00045 -0.00037 -0.00050 -0.00049 -0.00041 -0.00002 -0.00009 -0.00010 -0.00010 -0.00017 -0.00018 -0.00009 -0.00017 -0.00017 2.77822 1.87899 2.77821 1.87899 2.78727 2.77365 2.78727 2.77365 2.86419 2.85592 2.81549 2.86420 2.85593 2.81549 2.87520 2.86617 2.08249 2.87520 2.86617 2.08249 2.06981 2.07765 2.06981 2.07765 2.90069 2.09025 2.10769 2.90068 2.10769 2.09025 2.08974 2.09026 2.08597 2.08974 2.09026 2.08597 2.89607 2.10188 2.89609 2.10188 2.09341 2.10174 2.10174 2.09341 2.89439 2.10269 2.10410 2.89439 2.10269 2.10410 2.92170 2.09306 2.09221 2.09221 2.09306 1.84759 1.84757 1.97416 1.97422 2.02427 2.01255 2.02428 2.01254 2.04628 2.01531 2.13541 2.00920 2.01414 2.04627 2.01533 2.13538 2.00922 2.01414 2.01334 2.05844 2.09153 2.05203 2.00789 2.01334 2.05844 2.09152 2.05204 2.00789 1.91625 1.89229 1.97942 1.90749 1.88691 1.88033 1.91624 1.97944 1.89228 1.88690 1.90751 1.88032 1.93746 1.93583 1.92510 1.88746 1.88410 1.89229 1.93747 1.93583 1.92509 1.88746 1.88410 1.89229 1.85637 1.91728 1.91521 1.96885 1.91734 1.88859 1.85638 1.91726 1.91522 1.96885 1.91732 1.88860 1.83773 1.94204 1.91613 1.93475 1.92456 1.90788 1.83771 1.91615 1.94204 1.92454 1.93476 1.90789 1.88214 1.91421 1.91708 1.93266 1.93354 1.88440 1.88208 1.91423 1.91708 1.93268 1.93355 1.88440 1.95391 1.89665 1.89582 1.92334 1.92549 1.86619 1.95397 1.89581 1.89663 1.92548 1.92332 1.86618 2.89750 0.76159 -1.31265 2.89748 0.76157 -1.31269 3.04471 -1.14122 0.97318 -3.11925 1.05792 -1.01047 3.04429 0.97280 -1.14164 -3.11942 1.05775 -1.01066 2.46110 -0.00382 -2.47863 -0.01063 -1.57808 2.62230 0.53473 -2.76094 1.43944 -0.64813 2.46114 -0.00379 -2.47862 -0.01063 -1.57807 0.53473 2.62229 -2.76093 -0.64813 1.43943 0.01926 -2.56754 2.62094 0.03414 -1.44662 2.73771 0.64096 -2.66415 1.52018 -0.57657 1.01875 -1.08011 3.10632 0.01925 -2.56755 2.62093 0.03414 -1.44667 2.73765 0.64090 -2.66419 1.52013 -0.57662 1.01871 -1.08016 3.10628 3.09117 -1.08906 1.01953 -1.11855 0.98441 3.09300 0.92355 3.02651 -1.14809 3.09075 -1.08949 1.01911 0.92312 3.02606 -1.14853 -1.11896 0.98398 3.09258 -0.98418 -3.08623 1.08170 -3.05190 1.12922 -0.98603 1.10637 -0.99569 -3.11095 -0.98430 1.08157 -3.08635 -3.05202 -0.98616 1.12911 1.10626 -3.11106 -0.99579 3.13994 1.01157 -1.01274 -1.04883 3.10599 1.08168 1.04150 -1.08687 -3.11118 3.13981 -1.01285 1.01143 -1.04896 1.08157 3.10585 1.04140 -3.11126 -1.08698 -3.13307 1.03665 -1.02006 -1.02006 -3.13352 1.09296 1.03667 -1.07679 -3.13350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.007965 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.657174e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 15 45 16 46 17 19 18 20 7 9 11 8 10 12 9 13 23 10 14 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 37 38 17 39 18 40 41 42 43 44 21 47 48 22 49 50 22 51 52 53 54 1.4701 0.9943 1.4701 0.9943 1.475 1.4678 1.475 1.4678 1.5157 1.5113 1.4899 1.5157 1.5113 1.4899 1.5214 1.5167 1.102 1.5214 1.5167 1.102 1.0953 1.0995 1.0953 1.0995 1.535 1.1061 1.1153 1.535 1.1153 1.1061 1.1059 1.1061 1.1039 1.1059 1.1061 1.1039 1.5326 1.1123 1.5326 1.1123 1.1078 1.1122 1.1122 1.1078 1.5317 1.1127 1.1134 1.5317 1.1127 1.1134 1.5461 1.1076 1.1072 1.1072 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 17 18 7 9 8 10 5 5 9 9 13 6 6 10 10 14 5 5 7 7 25 6 6 8 8 27 5 5 5 15 15 29 6 6 6 16 16 31 7 7 7 33 33 34 8 8 8 36 36 37 1 1 1 11 11 17 2 2 2 12 12 18 3 3 3 15 15 41 4 4 4 16 16 43 3 3 3 21 21 47 4 4 4 22 22 49 19 19 19 22 22 51 20 20 20 21 21 53 1 2 3 4 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 45 46 19 20 11 11 12 12 13 23 13 23 23 14 24 14 24 24 25 26 25 26 26 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 11 17 39 17 39 39 12 18 40 18 40 40 15 41 42 41 42 42 16 43 44 43 44 44 21 47 48 47 48 48 22 49 50 49 50 50 22 51 52 51 52 52 21 53 54 53 54 54 105.8586 105.858 113.1132 113.1163 115.9796 115.3028 115.9801 115.3023 117.2453 115.4706 122.3461 115.1293 115.3946 117.2447 115.4712 122.3449 115.1303 115.3947 115.3519 117.946 119.8353 117.5837 115.0351 115.352 117.946 119.8346 117.5843 115.0351 109.7926 108.425 113.4073 109.2866 108.1162 107.7356 109.7924 113.4083 108.4247 108.1155 109.2876 107.7348 111.0092 110.9172 110.3031 108.1413 107.9495 108.418 111.0097 110.9171 110.3026 108.1413 107.9494 108.4181 106.3642 109.854 109.7316 112.8013 109.8606 108.206 106.3652 109.853 109.7321 112.8011 109.8596 108.2067 105.295 111.2738 109.7846 110.8515 110.269 109.3129 105.2941 109.7849 111.2743 110.2671 110.8523 109.3139 107.8374 109.6752 109.8422 110.7293 110.7852 107.9711 107.8343 109.6761 109.8423 110.7304 110.7859 107.9714 111.9537 108.6709 108.617 110.2013 110.3229 106.923 111.9572 108.6164 108.6698 110.3225 110.2005 106.9224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 46 46 46 19 19 19 17 17 17 20 20 20 18 18 18 11 11 11 11 7 7 7 9 9 9 12 12 12 12 8 8 8 10 10 10 13 13 23 23 5 5 5 9 9 9 23 23 23 14 14 24 24 6 6 6 10 10 10 24 24 24 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 11 11 11 39 39 39 2 2 2 12 12 12 40 40 40 3 3 3 47 47 47 48 48 48 4 4 4 49 49 49 50 50 50 19 19 19 51 51 51 52 52 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 15 15 15 16 16 16 17 17 17 19 19 19 18 18 18 20 20 20 7 7 9 9 11 11 11 11 11 11 8 8 10 10 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 11 17 39 12 18 40 15 41 42 21 47 48 16 43 44 22 49 50 13 23 25 26 15 29 30 15 29 30 14 24 27 28 16 31 32 16 31 32 25 26 25 26 33 34 35 33 34 35 33 34 35 27 28 27 28 36 37 38 36 37 38 36 37 38 1 17 39 1 17 39 1 17 39 2 18 40 2 18 40 2 18 40 3 41 42 3 41 42 3 41 42 4 43 44 4 43 44 4 43 44 22 51 52 22 51 52 22 51 52 21 53 54 21 53 54 21 53 54 20 53 54 20 53 54 20 53 165.981 43.6065 -75.2366 165.9817 43.6074 -75.2363 174.4682 -65.3675 55.7794 -178.7061 60.6341 -57.8802 174.4437 55.7574 -65.3912 -178.715 60.6252 -57.89 141.0247 -0.1976 -142.0138 -0.6213 -90.4119 150.2549 30.6451 -158.1779 82.4889 -37.121 141.0266 -0.1959 -142.014 -0.6213 -90.4124 30.6441 150.2534 -158.1782 -37.1217 82.4876 1.1122 -147.1011 150.1757 1.9624 -82.9168 156.8282 36.6924 -152.6772 87.0678 -33.068 58.3345 -61.9205 177.9437 1.1116 -147.1014 150.175 1.962 -82.9194 156.8252 36.6897 -152.6792 87.0654 -33.0701 58.3323 -61.9231 177.9415 177.1183 -62.3901 58.4206 -64.0778 56.4137 177.2244 52.9264 173.418 -65.7713 177.094 -62.4151 58.3957 52.9015 173.3923 -65.7968 -64.102 56.3889 177.1997 -56.374 -176.8166 61.99 -174.8465 64.7109 -56.4825 63.4032 -57.0394 -178.2328 -56.3732 61.9897 -176.8163 -174.8461 -56.4832 64.7108 63.4044 -178.2327 -57.0387 179.9365 57.9844 -57.9953 -60.0667 177.9812 62.0014 59.7024 -62.2496 -178.2294 179.9289 -58.0016 57.9765 -60.0745 61.995 177.9731 59.6963 -178.2343 -62.2562 -179.5108 59.401 -58.4393 -58.4396 -179.5278 62.6319 59.4022 -61.6859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 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0.24966 -0.26035 0.13571 0.52445 -0.00411 -0.03784 -0.00155 -0.03718 -0.10350 0.17832 0.00175 -0.00017 0.01256 0.00116 -0.00801 -0.00471 -0.00512 0.00167 -0.00172 -0.00279 -0.00379 -0.00156 -0.00133 0.00064 0.00010 -0.00340 -0.00014 -0.00019 0.00502 0.00108 0.00361 -0.00281 -0.00012 0.00001 0.00013 -0.00010 -0.00009 0.00005 0.00007 0.00020 -0.00116 0.00009 0.00015 0.00035 -0.00008 0.00005 0.00006 -0.00003 0.00038 -0.00004 0.00314 0.00228 0.00013 -0.00011 -0.00256 -0.00544 -0.00034 0.00966 0.00379 -0.00041 0.00155 -0.00082 0.00061 -0.00135 0.00148 0.00023 0.00347 -0.00229 -0.00646 -0.00133 -0.00693 -0.01995 0.00106 0.03007 0.00271 0.01287 0.01509 -0.01009 -0.01176 -0.03995 0.01815 -0.01259 -0.02688 -0.00211 0.02889 0.04783 -0.00218 0.01920 0.02402 -0.03007 -0.00647 0.00388 0.00238 -0.00818 0.00938 0.01150 -0.00613 -0.02117 0.07886 -0.10654 -0.00605 -0.00738 0.00241 0.00968 0.16200 0.05716 -0.01375 0.00421 0.02615 -0.00897 -0.00748 0.03084 0.00946 0.04589 -0.03735 0.02466 -0.02471 -0.00592 -0.01175 -0.01995 0.01166 0.06933 -0.01175 -0.46208 -0.06243 -0.45206 -0.13158 -0.07309 0.02851 -0.18007 -0.05495 -0.15553 -0.15794 0.22716 -0.07197 -0.26817 0.07737 -0.23452 0.59055 0.53288 -0.21389 0.00905 -0.09499 0.69225 0.23525 -0.04404 -0.11492 -0.23046 -0.10736 0.15863 -0.19409 0.10246 -0.39231 0.76997 0.33339 -0.00698 -0.37296 0.25875 0.08851 0.23099 -0.71600 -0.40006 0.28388 -0.15749 0.11059 0.58307 -0.33203 0.87222 0.25457 -0.46164 -0.37905 0.06039 -0.02372 -0.37558 -0.07680 0.01044 0.21277 0.16050 0.41908 -0.31997 0.55534 0.05950 -0.23048 0.05810 -0.13227 -0.21658 -0.17025 0.03507 0.25819 0.32212 0.03617 0.05712 0.17805 -0.06081 0.31516 -0.21797 -0.05586 0.43773 -0.39869 -0.63771 -0.10424 -0.30927 -0.08828 -0.77620 -0.02106 -0.59696 -0.01759 0.59595 0.84775 -0.15398 -0.13122 -0.25959 -0.70606 0.48923 -0.18139 -1.08266 -0.02464 1.52484 0.30031 -0.10229 -1.44555 0.03908 -0.10452 -0.08169 -0.70027 0.78626 -0.04514 -0.04894 0.01788 -0.02876 -0.04512 -0.45131 -0.45095 0.08207 -0.62912 -0.09414 -0.06550 0.13355 0.32012 -0.06480 0.16867 0.21409 -0.30401 0.53201 0.37976 0.19626 -0.39377 0.54976 0.06925 -0.78213 0.42105 -0.17424 -0.28413 0.99530 -1.27275 0.54595 -0.26111 0.31985 0.00583 0.15550 0.14875 0.34066 0.09008 -0.17590 -0.18541 -0.92933 -0.40395 -0.56948 -0.21729 0.43386 0.01469 -1.44352 -0.00214 -1.37406 -0.04479 -0.04460 0.26025 -1.41424 0.17894 0.64388 -0.05504 -1.04055 -0.05323 0.21074 -0.06617 0.12500 -0.09356 -0.47686 0.02055 -0.06281 0.00657 0.13711 0.14727 -0.20095 -0.00995 0.00805 -0.06781 -0.02787 0.04886 0.06353 0.06215 -0.02018 0.02432 0.03918 0.06325 0.02950 0.05707 -0.00025 -0.01997 -0.07771 0.00011 -0.00196 -0.02966 -0.00835 0.00564 0.01067 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0004 1.9042 -0.0019 1.9042 -131.4183 -137.0898 -137.0318 0.0077 6.7865 0.0014 3.7617 -1.9098 -1.8518 0.0077 6.7865 0.0014 0.0021 -0.8705 -0.0099 -0.0104 125.3315 -0.1108 0.1122 -2.2009 -0.0248 -43.7453 -24516.3089 -1941.8693 -547.8049 -1.6575 118.6778 -2.1718 0.7430 -49.8982 0.6102 -4960.6224 -4655.5111 -398.7978 0.3131 60.1749 -0.9377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:13,14,21,22,19,20,9,10,11,12,17,18,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5s7;s6s8;s5;s6;s7;s8;s1s11;s2s12;s3s15;s4s16;s3;s4;s19;s20s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s1;s2;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7185384 0.0455877 0.0442183 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= 255 256 256 257 257 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 12580 LenP2D= 38325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.71D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 253 255 255 255 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1037.37073577615 -1037.49197032981 -0.121234553666 -1037.77062326874 -0.278652938931 -1037.78388687180 -0.013263603053 -1037.78991320213 -0.006026330328 -1037.79001548813 -0.000102286009 -1037.79002700071 -0.000011512578 -1037.79017042839 -0.000143427677 -1037.79017066799 -0.000000239602 -1037.79017072818 -0.000000060183 -1037.79017078654 -0.000000058368 -1037.79017078924 -0.000000002696 -1037.79017078942 -0.000000000177 -1037.79017078948 -0.000000000060 -1037.79017079 14 1.033384842181e+03 -5.861277485927e+03 2.070809714187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47775136e-04 7.49183173e-01 -7.37465383e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001287356 -0.020232873 0.009144771 0.001296633 -0.020249626 -0.009105815 0.000388918 -0.001574873 0.007148382 -0.000388855 -0.001586355 -0.007145379 0.001331288 -0.006621689 0.001522577 -0.001328931 -0.006624547 -0.001508489 -0.002659380 0.003716299 -0.002078877 0.002659097 0.003722848 0.002073189 -0.003882016 0.005722820 -0.006759286 0.003879776 0.005737165 0.006747492 0.001694142 0.001994436 -0.004092697 -0.001694805 0.002000805 0.004089363 0.003391288 0.005610114 -0.002037056 -0.003394780 0.005612327 0.002025053 -0.010537747 -0.002266201 -0.010788613 0.010538096 -0.002244522 0.010792275 -0.006089943 0.011193454 0.009904603 0.006084738 0.011178288 -0.009924983 -0.000097762 -0.000112059 0.017286324 0.000097855 -0.000146923 -0.017286471 0.000521699 0.000352944 -0.005312871 -0.000521565 0.000362690 0.005312053 -0.001550405 -0.006197944 -0.001423495 0.001553092 -0.006193447 0.001435731 0.001188499 0.004542830 -0.000937370 -0.001052480 -0.007446443 0.007173921 -0.001189620 0.004542227 0.000929292 0.001054166 -0.007459317 -0.007159835 0.003637216 0.002657401 0.002852649 -0.000812848 0.003891444 0.002582131 0.000811216 0.003886296 -0.002590977 -0.003638354 0.002650535 -0.002858072 0.004080481 0.000778399 0.003936309 -0.003818050 0.004551092 0.002591696 -0.000941370 -0.002356443 -0.003372602 -0.004079994 0.000768482 -0.003937427 0.003816026 0.004548016 -0.002600511 0.000942586 -0.002349402 0.003376921 -0.000652758 0.004371165 -0.008208029 0.000651272 0.004388090 0.008199270 -0.003600977 0.001623703 -0.002623516 -0.005102625 -0.004642270 -0.003121918 0.005104166 -0.004633787 0.003131688 0.003601437 0.001629020 0.002619440 0.005455835 0.001343434 0.000960899 -0.005457140 0.001339444 -0.000963762 0.003670590 0.003213809 -0.004567771 0.004015190 -0.003575886 -0.005176598 -0.003669847 0.003221784 0.004562405 -0.004015816 -0.003567092 0.005182779 -0.000676182 -0.000945273 -0.002871104 -0.000689969 0.000405047 -0.003395605 0.000689036 0.000410852 0.003393741 0.000677234 -0.000940287 0.002874177 0.020249626 0.005264460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.80551307257 -1037.80553972041 -0.000026647837 -1037.80553950366 0.000000216744 -1037.80553999417 -0.000000490505 -1037.80553999993 -0.000000005766 -1037.80554000493 -0.000000004998 -1037.80554000497 -0.000000000040 -1037.80554000501 -0.000000000038 -1037.80554001 8 1.032746240323e+03 -5.818199820204e+03 2.049543280736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 -18.767333 -18.767331 -18.744704 -18.744703 -13.998984 -13.998982 -9.946704 -9.946697 -9.944769 -9.944768 -9.937252 -9.937248 -9.931848 -9.931846 -9.920950 -9.920948 -9.919187 -9.919186 -9.901736 -9.901651 -9.887920 -9.887917 -0.939653 -0.939440 -0.910286 -0.910177 -0.877805 -0.877801 -0.732755 -0.712490 -0.707242 -0.675015 -0.659041 -0.649312 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13235 0.85947 0.94353 0.92433 1.07673 1.12214 1.23847 0.30696 0.39812 0.46354 1.13235 0.85947 0.94353 0.92433 1.07672 1.12166 1.23896 0.30696 0.39780 0.46386 1.13237 0.85942 0.93929 0.92028 0.94215 1.35726 1.11491 0.17323 0.48020 0.38803 1.13237 0.85942 0.93929 0.92028 0.94214 1.35726 1.11492 0.17323 0.48021 0.38803 1.15982 0.83033 0.86924 0.85349 0.94416 0.91305 1.04172 0.17845 0.09758 0.25491 1.15982 0.83033 0.86924 0.85348 0.94413 0.91318 1.04161 0.17845 0.09767 0.25484 1.17435 0.81422 0.74972 0.50661 0.85034 0.84786 0.89968 0.08854 -0.01606 0.11619 1.17435 0.81422 0.74972 0.50661 0.85035 0.84807 0.89946 0.08854 -0.01588 0.11602 1.17430 0.81431 0.74752 0.60563 0.79629 0.91857 0.92767 0.09306 0.18517 0.19365 1.17430 0.81431 0.74752 0.60563 0.79629 0.91871 0.92753 0.09304 0.18541 0.19342 1.17436 0.81414 0.73915 0.63256 0.89003 0.84085 0.89805 0.13002 0.10511 0.21607 1.17436 0.81414 0.73915 0.63256 0.89001 0.84057 0.89835 0.12998 0.10482 0.21638 1.17424 0.81434 0.72839 0.69863 0.91809 0.87176 0.92709 0.21801 0.14190 0.22831 1.17424 0.81434 0.72839 0.69863 0.91809 0.87170 0.92715 0.21801 0.14183 0.22838 1.17444 0.81403 0.74576 0.54197 0.89128 0.80806 0.84611 0.07194 0.06345 0.11931 1.17444 0.81403 0.74576 0.54197 0.89129 0.80772 0.84643 0.07196 0.06322 0.11954 1.17442 0.81414 0.74795 0.59718 0.74176 0.96913 0.87621 0.01373 0.24266 0.09851 1.17442 0.81414 0.74795 0.59717 0.74171 0.96917 0.87621 0.01373 0.24271 0.09847 1.17443 0.81417 0.74523 0.60542 0.77078 0.95548 0.85036 0.01580 0.19475 0.11411 1.17443 0.81417 0.74523 0.60542 0.77080 0.95548 0.85034 0.01581 0.19475 0.11411 1.17427 0.81424 0.72434 0.61656 0.85163 0.93302 0.88355 0.06063 0.19844 0.13385 1.17427 0.81424 0.72434 0.61656 0.85163 0.93302 0.88355 0.06063 0.19842 0.13386 0.51549 0.25420 0.51549 0.25420 0.51424 0.25337 0.51232 0.27295 0.51424 0.25337 0.51232 0.27295 0.51299 0.25237 0.51104 0.28171 0.51104 0.28170 0.51299 0.25239 0.50951 0.27208 0.50826 0.28144 0.50830 0.26363 0.50951 0.27208 0.50826 0.28145 0.50830 0.26363 0.51522 0.28126 0.51522 0.28125 0.51145 0.26305 0.51253 0.29335 0.51253 0.29336 0.51145 0.26304 0.47847 0.16548 0.47847 0.16549 0.51481 0.29505 0.51470 0.29822 0.51481 0.29505 0.51470 0.29821 0.51172 0.28398 0.51149 0.27793 0.51149 0.27793 0.51172 0.28399 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.465656 -0.465657 -0.307143 -0.307141 -0.142760 -0.142759 -0.031457 -0.031462 -0.456164 -0.456162 -0.440340 -0.440330 -0.720763 -0.720759 -0.076357 -0.076364 -0.275681 -0.275677 -0.240513 -0.240534 -0.390544 -0.390520 0.230306 0.230312 0.232390 0.214722 0.232386 0.214723 0.234640 0.207249 0.207263 0.234617 0.218403 0.210294 0.228076 0.218405 0.210291 0.228077 0.203523 0.203532 0.225495 0.194125 0.194106 0.225506 0.356054 0.356049 0.190142 0.187084 0.190141 0.187093 0.204292 0.210581 0.210582 0.204285 0.00000 -1.33101878e-04 1.02807997e+00 -8.14688250e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 2.6131 -0.0021 2.6131 -120.0273 -138.5397 -140.5890 0.0035 9.6385 -0.0005 13.0247 -5.4877 -7.5370 0.0035 9.6385 -0.0005 0.0341 5.0867 -0.0220 0.0138 128.2349 -0.1317 0.1118 3.8283 -0.0217 -45.5730 -25540.5201 -1605.6517 -627.5494 -2.3968 147.1874 -2.7049 0.6226 -4.7941 0.5553 -5170.4344 -5084.6562 -369.0489 0.1540 85.4029 -1.1411 0 -1037.80554 3.854E-9 1.174E-5 9.6835154,-4.0799453,-5.6035701,0.0026083,7.1660033,-0.0003924 C01 [X(C16H32N2O4)] -0.0001331 1.02808 -0.0008147 @ 0.000004427 -0.000009606 -0.000004755 -0.000003159 -0.000009587 0.000005211 -0.000001744 0.000003108 -0.000014438 0.000001605 0.000004210 0.000015057 -0.000014019 -0.000016983 0.000013553 0.000014127 -0.000016982 -0.000014263 0.000017712 0.000033350 0.000010868 -0.000018018 0.000032987 -0.000011016 -0.000028872 -0.000009782 -0.000053925 0.000028685 -0.000009895 0.000053743 0.000010957 0.000016502 0.000009771 -0.000010946 0.000016607 -0.000009718 0.000012358 0.000001188 0.000001589 -0.000012130 0.000001353 -0.000001356 0.000007629 0.000010411 -0.000012709 -0.000007303 0.000010740 0.000011013 0.000002383 -0.000019548 0.000007866 -0.000002979 -0.000021529 -0.000007289 0.000005335 0.000000851 0.000011127 -0.000005432 0.000001036 -0.000011232 -0.000030006 0.000003469 0.000018636 0.000029931 0.000003560 -0.000018671 -0.000014067 -0.000017295 -0.000003651 0.000013849 -0.000017149 0.000003715 0.000001868 0.000005010 0.000008688 0.000016912 0.000002414 0.000019495 -0.000002091 0.000004757 -0.000008496 -0.000016901 0.000002333 -0.000019454 -0.000008368 0.000005742 -0.000004304 0.000001640 -0.000004388 0.000006129 -0.000001752 -0.000004718 -0.000006293 0.000008336 0.000005518 0.000004297 -0.000004139 -0.000003733 -0.000005102 0.000002796 -0.000007193 0.000001131 -0.000002639 -0.000003219 0.000002881 0.000004216 -0.000003780 0.000005163 -0.000002762 -0.000007217 -0.000001036 0.000002577 -0.000003438 -0.000002876 -0.000002443 0.000001890 0.000004883 0.000002928 0.000002150 -0.000005109 0.000005616 0.000002171 0.000000496 0.000001294 0.000007573 0.000000879 -0.000001479 0.000007700 -0.000000690 -0.000006049 0.000002056 -0.000000528 -0.000003263 0.000001384 0.000003620 0.000003286 0.000001528 -0.000002704 -0.000005205 -0.000001184 -0.000003820 0.000001084 0.000001471 -0.000000126 0.000005187 -0.000001270 0.000003828 -0.000000952 0.000001413 -0.000000068 0.000000569 -0.000000176 -0.000001356 0.000008476 -0.000002815 -0.000002114 -0.000008459 -0.000002781 0.000002140 -0.000000603 -0.000000211 0.000001320 284.1821999999998 AuxInfo=1/0/N:13,14,21,22,19,20,9,10,11,12,17,18,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5s7;s6s8;s5;s6;s7;s8;s1s11;s2s12;s3s15;s4s16;s3;s4;s19;s20s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s1;s2;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246478 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C16H32N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:13,14,21,22,19,20,9,10,11,12,17,18,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5s7;s6s8;s5;s6;s7;s8;s1s11;s2s12;s3s15;s4s16;s3;s4;s19;s20s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s1;s2;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31514.inp" -scrdir="/scratch/" chk=000246478-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 000246478 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000055 0.000012 0.019100 0.006055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.240539e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.1047748155 284 656 284 87 87 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 54 54 54 1.00e+00 60 F C16H32N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:13,14,21,22,19,20,9,10,11,12,17,18,7,8,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:54OOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5s7;s6s8;s5;s6;s7;s8;s1s11;s2s12;s3s15;s4s16;s3;s4;s19;s20s21;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s1;s2;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7185384 0.0455877 0.0442183 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= 19306 NPrTT= 95824 LenC2= 12580 LenP2D= 38325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.71D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 253 255 255 255 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1037.40915210071 -1037.52379017799 -0.114638077285 -1037.78462317740 -0.260832999413 -1037.79777573609 -0.013152558683 -1037.80527491270 -0.007499176614 -1037.80539188938 -0.000116976682 -1037.80540539084 -0.000013501462 -1037.80553976020 -0.000134369355 -1037.80553992109 -0.000000160890 -1037.80553999902 -0.000000077930 -1037.80554004105 -0.000000042035 -1037.80554004363 -0.000000002579 -1037.80554004395 -0.000000000314 -1037.80554004393 0.000000000013 -1037.80554004 14 1.032746245911e+03 -5.818199853329e+03 2.049543292558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769619. IVT= 264514 IEndB= 264514 NGot= 939524096 MDV= 120328898 LenX= 120328898 LenY= 120247801 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830520983. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.85D+02 2.36D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.85D+01 8.99D-01. 162 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 5.17D-02 1.98D-02. 162 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.01D-05 2.42D-04. 69 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 5.62D-10 1.84D-06. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.84D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 720 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.014 0.000 189.430 9.016 -0.001 166.031 323.691 0.000 301.810 9.324 0.001 287.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4013.500S 2018-01-25T17:01:26.000+01:00 -18.76733 -18.76733 -18.74470 -18.74470 -13.99898 -13.99898 -9.94670 -9.94670 -9.94477 -9.94477 -9.93725 -9.93725 -9.93185 -9.93185 -9.92095 -9.92095 -9.91919 -9.91919 -9.90174 -9.90165 -9.88792 -9.88792 -0.93965 -0.93944 -0.91029 -0.91018 -0.87780 -0.87780 -0.73276 -0.71249 -0.70724 -0.67501 -0.65904 -0.64931 -0.62654 -0.60452 -0.56586 -0.55627 -0.54724 -0.53453 -0.53231 -0.52946 -0.50483 -0.50383 -0.46327 -0.46205 -0.44514 -0.44487 -0.43717 -0.42704 -0.42381 -0.42179 -0.41657 -0.40652 -0.40006 -0.39683 -0.38077 -0.37282 -0.36908 -0.36707 -0.36179 -0.35982 -0.35429 -0.34748 -0.34539 -0.33861 -0.32700 -0.32067 -0.31873 -0.31736 -0.31633 -0.30302 -0.29278 -0.28097 -0.28072 -0.27699 -0.27554 -0.27002 -0.26937 -0.26262 -0.26166 -0.21243 -0.21154 -0.20810 -0.20803 -0.18636 -0.18635 0.03198 0.03504 0.06147 0.06269 0.07382 0.08082 0.08265 0.08518 0.08928 0.09344 0.09490 0.09721 0.09882 0.09925 0.11093 0.11136 0.11848 0.11855 0.12912 0.12957 0.13395 0.13795 0.14346 0.14507 0.14930 0.14967 0.15036 0.15431 0.15648 0.15776 0.15798 0.16339 0.16870 0.17367 0.17609 0.17803 0.18243 0.18436 0.18503 0.18821 0.19017 0.19851 0.20965 0.21053 0.21894 0.22345 0.22852 0.23313 0.23415 0.24259 0.24369 0.24961 0.24970 0.25229 0.25578 0.26850 0.26915 0.27755 0.27812 0.28045 0.28209 0.28916 0.30581 0.30612 0.30911 0.30933 0.31496 0.31721 0.32163 0.33851 0.34028 0.34691 0.35125 0.35643 0.35685 0.36168 0.38355 0.38511 0.38882 0.39090 0.40041 0.40379 0.40831 0.41429 0.41761 0.42362 0.42506 0.45668 0.45841 0.46557 0.46736 0.47326 0.47654 0.48648 0.48924 0.49431 0.49986 0.51241 0.52745 0.55603 0.55733 0.56620 0.57494 0.64498 0.65752 0.66307 0.69739 0.70959 0.72494 0.75173 0.77181 0.79165 0.81377 0.82291 0.82479 0.83524 0.85202 0.86632 0.87292 0.87294 0.88546 0.88794 0.88894 0.89610 0.91793 0.92627 0.92919 0.94035 0.94357 0.95570 0.95994 0.96362 0.97616 0.98006 1.00162 1.00462 1.01748 1.01992 1.03129 1.06044 1.06975 1.07281 1.07605 1.07873 1.08077 1.09537 1.11978 1.12074 1.12726 1.15123 1.15582 1.15626 1.15941 1.16444 1.17060 1.17758 1.18260 1.18517 1.19887 1.22190 1.23175 1.23384 1.24124 1.25311 1.27064 1.28862 1.36704 1.39370 1.43592 1.51142 1.51239 1.71815 1.71892 1.76119 1.76291 22.44412 22.44472 22.46692 22.49074 22.50932 22.55128 22.58537 22.59117 22.59489 22.59915 22.61828 22.62852 22.64185 22.64909 22.65226 22.66540 31.51093 31.51094 41.52462 41.52644 41.53584 41.54294 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.465656 -0.465657 -0.307142 -0.307142 -0.142760 -0.142759 -0.031458 -0.031463 -0.456162 -0.456162 -0.440342 -0.440328 -0.720763 -0.720759 -0.076355 -0.076366 -0.275684 -0.275675 -0.240512 -0.240534 -0.390545 -0.390521 0.230306 0.230312 0.232390 0.214722 0.232385 0.214723 0.234641 0.207250 0.207263 0.234617 0.218403 0.210294 0.228076 0.218405 0.210291 0.228077 0.203523 0.203532 0.225495 0.194125 0.194106 0.225506 0.356054 0.356049 0.190142 0.187084 0.190141 0.187093 0.204292 0.210581 0.210582 0.204285 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 O O O O N N C C C C C C C C C C C C C C C C -0.109602 -0.109608 -0.307142 -0.307142 -0.142760 -0.142759 0.198848 0.198849 -0.009050 -0.009053 0.001548 0.001552 -0.063990 -0.063986 0.127168 0.127166 0.143936 0.143936 0.136713 0.136700 0.024329 0.024347 0.00000 -8.01830966e-05 1.02807872e+00 -3.96171417e-04 2.60013957e+02 -4.11106739e-04 1.89429956e+02 9.01584511e+00 -1.15154588e-03 1.66030695e+02 -5.3085 -4.8885 -0.0014 -0.0007 -0.0005 6.6736 9.3511 12.5330 22.2400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1461 12.5287 21.4703 27.5648 36.4618 49.9668 53.9757 66.2456 71.5654 82.0823 92.5261 94.1461 102.3780 119.6639 125.4309 149.2078 157.3438 161.9442 170.4308 196.5644 197.6954 227.3352 238.7372 288.7120 293.0524 298.3717 321.3595 348.6449 355.8838 388.9381 401.4010 420.7859 435.8704 455.5841 457.7003 481.2871 482.9759 498.8919 501.8558 552.8261 565.8745 712.8048 712.8222 760.6015 772.4246 772.4672 813.4057 854.6082 854.6837 865.1782 865.6143 898.5277 905.0761 923.3325 923.5871 930.4899 938.0025 942.0681 993.8962 994.0073 1026.0902 1037.1606 1038.9602 1048.4819 1056.7773 1059.8536 1060.7678 1072.4699 1073.5533 1074.7217 1085.8036 1086.5736 1098.2671 1099.2202 1102.3741 1111.3684 1118.6525 1136.8759 1154.4503 1158.0027 1158.5846 1158.7322 1170.7093 1184.5440 1187.1120 1222.0639 1223.4227 1243.5782 1249.3281 1250.1376 1251.8194 1258.3030 1261.0902 1279.1322 1282.4438 1303.6911 1310.2008 1321.2194 1322.4325 1340.7428 1357.1221 1360.1950 1379.5294 1379.5466 1395.0527 1395.2061 1399.5527 1399.5733 1411.4589 1411.6196 1461.1266 1461.3713 1462.9129 1462.9456 1465.8060 1465.8131 1471.9877 1471.9896 1473.5315 1475.0482 1475.1556 1478.0728 1489.2008 1495.9894 2911.7473 2911.7735 2921.1776 2921.2518 2943.8947 2944.0523 2955.8347 2955.8484 2969.8770 2970.6799 2979.5157 2979.5304 2986.0973 2994.8216 3026.7065 3026.7636 3035.9759 3039.9289 3039.9600 3047.2387 3047.2463 3056.9160 3056.9386 3064.9277 3068.9749 3069.0042 3092.3253 3092.3341 3164.2470 3164.2492 3514.9199 3515.0075 4.0329 4.6483 5.0948 3.7788 4.1680 3.0628 3.6165 2.5014 3.1764 2.4524 4.2558 3.4349 4.0569 2.0046 2.9650 3.9245 2.9561 3.2725 3.3368 1.0870 1.1124 3.6848 3.6835 3.5110 2.7409 2.4452 3.3698 3.5085 4.3463 2.7207 2.6154 2.5955 2.5047 2.8355 2.7327 1.7313 1.5557 1.4895 1.7285 3.5202 3.4995 3.6581 3.6570 1.0702 3.7276 3.7274 1.1392 2.0565 2.0006 1.7753 1.8198 2.9316 2.6597 1.7792 1.7606 1.3292 2.7016 2.0080 1.2713 1.2696 5.0182 2.2183 1.9892 2.4484 1.8825 2.4754 5.2973 1.9572 1.3511 2.2211 2.0042 2.0094 1.9023 1.6180 1.9577 2.0541 2.3376 1.5130 1.4423 1.8415 1.9363 2.1395 1.3897 1.3522 1.2996 1.3056 1.3254 1.2534 1.6188 1.6150 1.2147 1.1813 1.2300 1.0590 1.1559 1.2064 1.2450 1.1843 1.1900 1.3870 1.3429 1.4189 1.4531 1.4524 1.5559 1.4638 1.5614 1.5631 1.7524 1.7307 1.0892 1.0879 1.0813 1.0814 1.0792 1.0793 1.1475 1.1478 1.0730 1.0494 1.0499 1.0838 1.0815 1.0899 1.0682 1.0682 1.0557 1.0550 1.0656 1.0657 1.0770 1.0769 1.1052 1.1055 1.0360 1.0360 1.0597 1.0587 1.1018 1.1018 1.1025 1.0927 1.0927 1.0800 1.0800 1.0639 1.0639 1.1050 1.0990 1.0990 1.0993 1.0993 1.1155 1.1155 1.0649 1.0649 0.0002 0.0004 0.0014 0.0017 0.0033 0.0045 0.0062 0.0065 0.0096 0.0097 0.0215 0.0179 0.0251 0.0169 0.0275 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