Gaussian 09 GINC-KIMIK2020 CBGUSER 000210654 EM64L-G09RevD.01 20-Nov-2017 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 298.2334999999998 0 1 AuxInfo=1/0/N:24,10,22,23,8,9,14,20,21,12,13,17,5,6,15,19,7,11,18,16,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:1.3,3.3,4.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:49O1NNN2CCC3CCCC3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8s9;s3s7;s7;s11;s12s13;s2;s4s7;s15;s1s16s17;s3;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29308.inp" -scrdir="/scratch/" chk=000210654.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 000210654 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 18 5 6 15 4 11 19 16 8 25 26 9 27 28 11 12 16 10 29 30 10 31 32 33 34 13 14 35 36 14 37 38 39 40 17 41 42 18 18 43 44 20 21 22 45 23 46 24 47 24 48 49 1.2139 1.5008 1.5014 1.4996 1.3632 1.3941 1.4419 1.379 1.5378 1.1113 1.1117 1.538 1.112 1.1111 1.409 1.4827 1.4181 1.5337 1.1045 1.1086 1.5337 1.1087 1.1046 1.1053 1.1062 1.4853 1.5619 1.106 1.1062 1.5645 1.1047 1.1051 1.1014 1.1011 1.5358 1.111 1.1144 1.4857 1.5058 1.1107 1.1154 1.4053 1.4064 1.3968 1.0887 1.3958 1.093 1.3985 1.0901 1.3991 1.0905 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 11 3 2 2 2 8 8 25 2 2 2 9 9 27 11 11 12 5 5 5 10 10 29 6 6 6 10 10 31 8 8 8 9 9 33 3 3 7 7 7 7 14 14 35 11 11 11 14 14 37 12 12 12 13 13 39 2 2 2 17 17 41 4 4 7 15 15 15 18 18 43 1 1 16 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 15 15 11 19 19 16 8 25 26 25 26 26 9 27 28 27 28 28 12 16 16 10 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 7 13 13 14 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 17 41 42 41 42 42 7 18 18 18 43 44 43 44 44 16 17 17 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 110.9454 110.9181 110.4222 110.3404 120.9784 128.6795 107.4051 109.9267 112.6947 107.7457 109.8957 109.4721 107.0037 109.8648 107.6895 112.7484 109.3772 109.8998 107.158 111.6543 106.1662 142.1757 111.0465 109.711 109.2514 110.5982 109.566 106.5563 111.1279 109.2191 109.6685 109.5653 110.5995 106.5445 109.8269 110.2044 110.1772 110.1906 110.178 106.2087 106.935 139.7568 113.2936 103.6152 111.8443 111.7641 111.8615 111.8752 106.0345 102.5317 112.4921 112.2445 111.0945 111.3748 107.1684 108.8937 110.2403 110.3179 110.1711 110.2527 106.9561 108.7635 113.6849 109.5083 110.0384 108.7658 105.9614 109.1531 123.2923 127.5545 111.9629 111.1874 109.7511 110.2338 109.7304 103.6542 120.4797 123.3533 116.1662 119.3147 119.754 120.9312 119.0317 120.9258 120.0389 119.0645 120.306 120.6282 120.5036 119.54 119.9559 120.4771 119.5378 119.985 119.9886 120.0205 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 11 19 4 4 19 19 4 4 11 11 3 3 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 12 12 16 16 11 11 11 16 16 16 11 11 12 12 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 7 7 7 7 7 7 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 2 2 2 41 41 41 42 42 42 4 4 7 7 15 15 43 43 44 44 3 3 21 21 3 3 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 4 4 11 11 11 11 19 19 19 19 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 25 26 8 25 26 9 27 28 9 27 28 17 41 42 17 41 42 16 16 7 13 7 13 20 21 20 21 7 18 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 3 13 3 13 14 35 36 14 35 36 4 18 4 18 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 18 43 44 18 43 44 18 43 44 1 17 1 17 1 16 1 16 1 16 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 59.7964 -63.1577 179.0256 -177.0907 59.9552 -57.8615 -59.7157 -178.7622 63.236 176.8861 57.8396 -60.1622 80.2965 -42.6726 -160.9656 -156.2895 80.7414 -37.5515 -0.0072 -179.5635 -0.0817 -178.5075 179.431 1.0052 -155.1864 24.9281 25.3466 -154.539 0.0938 -179.8054 -57.5158 179.9174 63.4464 67.0701 -55.4967 -171.9677 -175.6832 61.75 -54.721 57.4343 -63.5576 -179.9718 175.4398 54.4479 -61.9663 -67.1799 171.8282 55.4141 -179.3141 -0.4212 0.1342 179.027 0.926 121.5806 -119.7033 -178.2098 -57.5552 61.1608 -0.1423 179.7514 179.0215 -1.0849 55.1663 176.7429 -66.377 177.2181 -61.2052 55.6749 -65.6105 55.9661 172.8462 -55.1703 -176.7552 66.3725 65.6179 -55.967 -172.8393 -177.2248 61.1903 -55.682 178.0688 -62.5196 58.4456 -0.2916 119.1199 -119.9148 -1.0876 119.8862 -122.2103 -121.7306 -0.7568 117.1467 119.4666 -119.5596 -1.6562 0.8549 -120.1613 122.0175 -119.5285 119.4552 1.6341 121.0827 0.0665 -117.7547 169.1934 -67.0084 47.0821 -65.6722 58.126 172.2165 49.99 173.7882 -72.1213 176.7123 -3.5976 -3.1676 176.5226 -3.8508 176.4689 -128.1823 52.1375 118.2723 -61.408 -179.222 1.4606 0.6622 -178.6552 179.4494 -0.9693 -0.4343 179.147 -0.3711 179.8885 178.9525 -0.7879 -0.0881 179.9673 -179.668 0.3874 -0.1406 -179.9637 179.5987 -0.2244 0.3743 -179.8026 -179.6814 0.1417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15158 LenP2D= 46187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.51D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00234 0.00275 0.00422 0.00497 0.00546 0.00633 0.00724 0.00827 0.01005 0.01171 0.01502 0.01552 0.01601 0.01755 0.01801 0.02023 0.02067 0.02083 0.02104 0.02106 0.02119 0.02121 0.02124 0.02127 0.02924 0.03041 0.03279 0.03289 0.03964 0.04105 0.04202 0.04284 0.04393 0.04433 0.04877 0.04989 0.05100 0.05248 0.05384 0.05428 0.05503 0.05813 0.05940 0.06067 0.06152 0.06622 0.07279 0.07522 0.07862 0.07936 0.07952 0.07977 0.08206 0.08480 0.08844 0.09014 0.09121 0.09164 0.09249 0.09612 0.10981 0.11953 0.12282 0.12788 0.13127 0.14769 0.15810 0.15962 0.15988 0.16001 0.16005 0.16012 0.18170 0.20772 0.21557 0.21779 0.21991 0.22006 0.22457 0.23238 0.23610 0.23919 0.24900 0.24953 0.25062 0.25218 0.25989 0.26208 0.27104 0.27459 0.27960 0.28345 0.28563 0.28966 0.30543 0.30957 0.31822 0.31892 0.32059 0.32202 0.32266 0.32297 0.32398 0.32428 0.32485 0.32526 0.32585 0.32751 0.32795 0.32968 0.33016 0.33038 0.33082 0.33111 0.33150 0.33188 0.33197 0.33242 0.33541 0.33596 0.33908 0.34500 0.34550 0.34771 0.34855 0.35039 0.35288 0.39056 0.39386 0.40709 0.41661 0.41729 0.44924 0.45577 0.45635 0.45962 0.47747 0.48339 0.48977 0.84740 RFO step: Lambda=-8.40756340D-08. 1 2 0.00067828 0.00000048 0.00000100 0.00000097 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 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 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0.00000 0.00000 0.00006 -0.00013 0.00004 -0.00017 0.00000 0.00016 0.00000 0.00011 -0.00006 2.40002 2.80777 2.81001 2.80598 2.64297 2.63653 2.70766 2.60972 2.91511 2.12476 2.08780 2.91375 2.09034 2.12356 2.62942 2.84912 2.70392 2.92044 2.09258 2.09257 2.92054 2.09246 2.09238 2.09134 2.09783 2.85193 2.97724 2.08403 2.09202 2.98132 2.09532 2.08812 2.08809 2.08556 2.90619 2.11707 2.08757 2.79958 2.88440 2.08919 2.09707 2.67730 2.67716 2.66688 2.06452 2.66303 2.06389 2.67027 2.07010 2.67441 2.07000 2.06930 1.93806 1.96873 1.94270 1.93568 2.07858 2.26879 1.83271 1.94261 1.93249 1.89958 1.90434 1.91273 1.87065 1.94225 1.88704 1.93882 1.92202 1.90115 1.87128 1.94544 1.85029 2.48701 1.93453 1.90876 1.89686 1.93252 1.91044 1.87957 1.93142 1.89711 1.90963 1.91142 1.93297 1.88023 1.91777 1.93022 1.90848 1.93075 1.90854 1.86726 1.87562 2.42634 1.98097 1.78034 1.97692 1.93470 1.96204 1.95323 1.85893 1.76019 1.94465 1.99363 1.94268 1.94765 1.87527 1.87862 1.90123 1.96089 1.89516 1.94916 1.87753 1.96024 1.95438 1.88911 1.91183 1.88955 1.85442 1.93041 2.11562 2.23714 1.97032 1.97094 1.90023 1.89066 1.88837 1.83702 2.08708 2.13936 2.05665 2.10255 2.08146 2.09916 2.08726 2.10811 2.08771 2.08571 2.07428 2.12319 2.10414 2.08288 2.09614 2.10650 2.08216 2.09452 2.08356 2.09935 2.10027 1.02316 -1.09830 3.13299 -3.06548 1.09624 -0.95566 -1.02781 -3.14074 1.09371 3.04640 0.93347 -1.11527 1.22156 -0.93820 -2.97656 -2.86960 1.25384 -0.78452 -0.01079 -3.13651 0.00811 3.12222 3.13160 -0.03747 -2.93957 0.19593 0.22138 -2.92631 0.00941 -3.13545 -0.98529 -3.12077 1.11491 1.15248 -0.98300 -3.03051 -3.08738 1.06032 -0.98719 0.99240 -1.10726 3.12699 3.08471 0.98505 -1.06388 -1.15092 3.03260 0.98367 3.11501 -0.00693 -0.00202 -3.12396 0.23032 2.34310 -1.85171 -2.95005 -0.83727 1.25111 -0.00476 3.14039 -3.10881 0.03634 0.94089 3.07736 -1.15399 3.06248 -1.08424 0.96760 -1.15121 0.98527 3.03710 -0.94379 -3.07995 1.15104 1.14730 -0.98886 -3.04105 -3.06468 1.08234 -0.96984 2.95149 -1.26861 0.86039 -0.21869 1.84439 -2.30979 -0.36009 1.69164 -2.51304 -2.48315 -0.43142 1.64708 1.70881 -2.52264 -0.44414 0.35188 -1.70378 2.51198 -1.71264 2.51489 0.44746 2.47564 0.41998 -1.64744 2.91982 -1.21119 0.82245 -1.18007 0.97210 3.00574 0.83501 2.98718 -1.26236 3.11074 -0.04478 -0.03475 3.09292 -0.19347 2.96249 -2.38952 0.76644 1.91069 -1.21653 -3.13709 0.02085 0.01065 -3.11459 3.14062 -0.00267 -0.00705 3.13285 -0.00608 -3.14001 3.11935 -0.01457 -0.00117 -3.13960 -3.14102 0.00373 -0.00203 -3.14044 3.13183 -0.00657 0.00570 -3.13908 -3.13908 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.002921 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.128542e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 18 5 6 15 4 11 19 16 8 25 26 9 27 28 11 12 16 10 29 30 10 31 32 33 34 13 14 35 36 14 37 38 39 40 17 41 42 18 18 43 44 20 21 22 45 23 46 24 47 24 48 49 1.27 1.4858 1.4869 1.4848 1.3986 1.3952 1.4328 1.381 1.5426 1.1243 1.1048 1.5419 1.1062 1.1237 1.3914 1.5077 1.4308 1.5454 1.1073 1.1073 1.5455 1.1073 1.1072 1.1067 1.1101 1.5091 1.5755 1.1028 1.107 1.5776 1.1088 1.105 1.105 1.1036 1.5379 1.1203 1.1047 1.4815 1.5262 1.1056 1.1097 1.4168 1.4167 1.4112 1.0925 1.4092 1.0922 1.413 1.0954 1.4152 1.0954 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 4 4 11 3 2 2 2 8 8 25 2 2 2 9 9 27 11 11 12 5 5 5 10 10 29 6 6 6 10 10 31 8 8 8 9 9 33 3 3 7 7 7 7 14 14 35 11 11 11 14 14 37 12 12 12 13 13 39 2 2 2 17 17 41 4 4 7 15 15 15 18 18 43 1 1 16 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 15 15 11 19 19 16 8 25 26 25 26 26 9 27 28 27 28 28 12 16 16 10 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 7 13 13 14 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 17 41 42 41 42 42 7 18 18 18 43 44 43 44 44 16 17 17 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 111.0409 112.8172 111.3132 110.9065 119.0996 129.9858 105.0076 111.2984 110.7289 108.8426 109.1117 109.586 107.1792 111.2834 108.1243 111.0921 110.1142 108.9318 107.2103 111.4582 106.0139 142.5003 110.843 109.3667 108.6775 110.7213 109.4611 107.6931 110.6646 108.6932 109.4135 109.5188 110.7492 107.7294 109.8829 110.5914 109.351 110.6206 109.355 106.9816 107.4653 139.0144 113.5029 102.0032 113.275 110.8498 112.4085 111.9203 106.5057 100.8438 111.4087 114.241 111.3067 111.5928 107.4495 107.6296 108.9316 112.3554 108.5832 111.6842 107.5736 112.3136 111.9913 108.232 109.5348 108.2651 106.2456 110.603 121.2075 128.1892 112.8993 112.9169 108.8779 108.3322 108.2038 105.2373 119.5815 122.5739 117.8395 120.4596 119.2673 120.2722 119.5901 120.7853 119.6181 119.5032 118.8469 121.6499 120.5597 119.3399 120.099 120.6931 119.3008 120.0059 119.3789 120.2854 120.3355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 11 19 4 4 19 19 4 4 11 11 3 3 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 12 12 16 16 11 11 11 16 16 16 11 11 12 12 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 7 7 7 7 7 7 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 2 2 2 41 41 41 42 42 42 4 4 7 7 15 15 43 43 44 44 3 3 21 21 3 3 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 4 4 11 11 11 11 19 19 19 19 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 25 26 8 25 26 9 27 28 9 27 28 17 41 42 17 41 42 16 16 7 13 7 13 20 21 20 21 7 18 10 29 30 10 29 30 10 29 30 10 31 32 10 31 32 10 31 32 3 13 3 13 14 35 36 14 35 36 4 18 4 18 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 18 43 44 18 43 44 18 43 44 1 17 1 17 1 16 1 16 1 16 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 58.6341 -62.9178 179.5119 -175.6099 62.8381 -54.7321 -58.8977 -179.9512 62.666 174.5125 53.459 -63.9238 69.9964 -53.7521 -170.5396 -164.3945 71.857 -44.9305 -0.6325 -179.6972 0.4882 178.7775 179.4216 -2.2891 -168.4372 11.2262 12.7032 -167.6334 0.5397 -179.636 -56.4561 -178.809 63.8763 66.033 -56.3198 -173.6346 -176.8969 60.7503 -56.5645 56.8548 -63.4493 179.157 176.7357 56.4316 -60.9621 -65.959 173.7369 56.3432 178.3968 -0.3798 -0.1379 -178.9145 13.2168 134.2618 -106.0831 -169.0973 -48.0523 71.6028 -0.2589 179.9322 -178.0183 2.1728 53.9007 176.3082 -66.1352 175.4613 -62.1312 55.4253 -65.9643 56.4431 173.9997 -54.0611 -176.4513 65.9724 65.7488 -56.6414 -174.2177 -175.5791 62.0307 -55.5456 169.2033 -72.6008 49.3895 -12.5762 105.6197 -132.39 -20.6802 96.8689 -144.0402 -142.3244 -24.7753 94.3156 97.861 -144.5899 -25.499 20.2168 -97.558 143.986 -98.0533 144.1719 25.7158 141.9123 24.1375 -94.3185 167.3301 -69.3531 47.1421 -67.5625 55.7543 172.2494 47.8854 171.2022 -72.3027 178.211 -2.5863 -1.9981 177.2045 -11.0976 169.7253 -136.9195 43.9034 109.4761 -69.701 -179.7361 1.1952 0.6039 -178.4648 179.9366 -0.157 -0.3994 179.507 -0.3481 -179.9109 178.7316 -0.8312 -0.0636 -179.8859 -179.9673 0.2104 -0.1091 -179.936 179.4504 -0.3765 0.317 -179.8562 -179.862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2334999999998 AuxInfo=1/0/N:24,10,22,23,8,9,14,20,21,12,13,17,5,6,15,19,7,11,18,16,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:1.3,3.3,4.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:49O1NNN2CCC3CCCC3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8s9;s3s7;s7;s11;s12s13;s2;s4s7;s15;s1s16s17;s3;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.239750 0.000000 4.551405 6.602796 0.000000 3.605787 5.241701 1.363215 0.000000 5.083674 1.500762 6.904252 5.568481 0.000000 5.051258 1.501373 7.967894 6.617221 2.473328 0.000000 2.967455 6.341694 2.252394 2.279454 6.929824 7.486623 0.000000 6.516539 2.488042 7.989243 6.685035 1.537826 2.928883 8.251657 0.000000 6.490921 2.487740 8.937970 7.593608 2.927124 1.538001 8.731589 2.509990 0.000000 7.123366 2.937833 9.190095 7.850629 2.532048 2.533379 9.209472 1.533719 1.533662 0.000000 4.300099 7.204055 1.394104 2.263420 7.653130 8.462727 1.409033 8.869942 9.587662 9.964768 0.000000 3.346890 7.300345 3.596284 3.760894 7.995508 8.281499 1.482693 9.383816 9.632504 10.217701 2.392818 0.000000 5.358944 8.619242 2.703861 3.743941 9.103723 9.827344 2.418011 10.345287 10.997063 11.418483 1.485322 2.543572 0.000000 4.877233 8.669674 3.773443 4.439003 9.294625 9.725055 2.393365 10.639479 11.023337 11.566586 2.379559 1.561900 1.564508 0.000000 2.779326 1.499594 5.765814 4.436934 2.471457 2.464574 5.123203 3.827857 3.823008 4.344384 6.141756 5.950081 7.488191 7.381260 0.000000 2.347482 5.002768 2.210135 1.379018 5.551691 6.229337 1.418095 6.843921 7.412434 7.831847 2.260317 2.744274 3.626293 3.810970 3.883426 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5.084777 9.241217 11.077885 6.468312 9.955123 11.729024 11.451257 5.273524 7.669704 5.755584 7.264964 9.146757 6.340157 7.668942 7.577144 2.829329 2.452776 2.454533 1.413041 1.415232 0.000000 5.357825 2.157351 7.251693 5.917115 1.124325 2.747297 7.223087 2.186224 3.359344 2.832432 7.950249 8.249632 9.386688 9.577558 2.777444 5.884919 3.574900 4.853755 7.924259 9.239635 7.488998 10.059472 8.487316 9.731587 0.000000 5.009690 2.118597 5.954542 4.627353 1.104814 3.401299 6.317204 2.177843 3.927622 3.498192 6.843299 7.549188 8.337546 8.713359 2.676289 4.901400 2.698610 4.147895 6.475401 7.836168 5.888984 8.576746 6.852840 8.154117 1.794018 0.000000 4.786844 2.111377 8.199123 6.846702 3.396264 1.106174 7.453417 3.926990 2.184994 3.501224 8.528262 8.110335 9.851974 9.547519 2.628172 6.294853 3.969189 4.885256 9.195752 10.558323 8.975791 11.587780 10.174237 11.424103 3.743289 4.215360 0.000000 5.249604 2.162487 8.494498 7.120678 2.750731 1.123732 7.870657 3.354849 2.182790 2.824927 8.901663 8.584414 10.256477 10.066262 2.765409 6.658221 4.249321 5.270878 9.432625 10.775966 9.176310 11.765242 10.327028 11.571600 2.568338 3.752432 1.794986 0.000000 7.329392 3.449563 8.343221 7.061444 2.176900 3.924596 8.827863 1.107347 3.500203 2.196704 9.316549 10.048487 10.814957 11.223866 4.643309 7.408428 5.105081 6.592528 8.677422 10.010287 7.858704 10.559027 8.558140 9.908491 2.485591 2.512273 4.969610 4.163363 0.000000 6.748674 2.770652 7.846733 6.537799 2.167953 3.344579 8.269214 1.107341 2.814166 2.180548 8.790139 9.485710 10.295351 10.626365 4.120096 6.844986 4.482504 6.003005 8.237357 9.629222 7.414250 10.226462 8.187508 9.586571 3.094523 2.474403 4.160139 4.044558 1.788228 0.000000 6.648219 2.767177 9.028208 7.663145 3.342428 2.167475 8.844008 2.813152 1.107279 2.181289 9.671164 9.773568 11.103972 11.068173 4.101975 7.526986 5.041249 6.342722 9.726146 11.141717 9.151225 11.944280 10.123964 11.491276 4.044889 4.155714 2.481907 3.091970 3.836937 2.644405 0.000000 7.183430 3.450284 10.127786 8.734522 3.928472 2.176782 9.708929 3.500379 1.107235 2.197017 10.664278 10.499961 12.067546 11.913238 4.623186 8.434386 5.907548 7.103754 10.930337 12.332689 10.452686 13.204849 11.478400 12.823045 4.170511 4.971616 2.522319 2.482630 4.357947 3.837021 1.788501 0.000000 8.222187 3.949911 10.114965 8.754253 3.507224 3.504918 10.248742 2.194569 2.194982 1.106706 10.942623 11.312248 12.433068 12.601229 5.399915 8.846634 6.305490 7.761798 10.616119 12.008410 9.857156 12.650462 10.641760 12.031704 3.847743 4.344615 4.350622 3.840194 2.560314 2.504799 2.507403 2.560503 0.000000 7.401522 3.382278 9.668333 8.293678 2.831217 2.826168 9.595149 2.181194 2.181288 1.110123 10.384446 10.562616 11.840536 11.937664 4.603669 8.236482 5.714162 7.065835 10.297756 11.661139 9.706985 12.410441 10.605030 11.936212 2.663118 3.837732 3.838292 2.652848 2.500369 3.093653 3.094333 2.501602 1.781802 0.000000 3.139488 7.273896 4.357265 4.357923 8.117109 8.121573 2.191647 9.503379 9.504670 10.225449 3.247957 1.102832 3.441771 2.241229 5.905066 3.175403 5.087808 3.591426 5.711631 6.275261 6.736590 7.670733 8.048430 8.465892 8.360121 7.728761 7.720635 8.372236 10.182281 9.488789 9.486101 10.184954 11.210477 10.503619 0.000000 3.465277 7.550439 4.192248 4.315856 8.146661 8.463404 2.164884 9.629190 9.905404 10.426974 3.049775 1.107050 3.133953 2.238295 6.113056 3.237702 5.295434 3.806319 5.499740 5.924623 6.629587 7.325002 7.899950 8.211924 8.191201 7.691889 8.243766 8.528892 10.162682 9.768321 10.048944 10.610947 11.464238 10.555964 1.770743 0.000000 5.952086 9.256315 3.184564 4.308492 9.503739 10.489858 3.081884 10.843287 11.742117 11.983396 2.174525 3.129906 1.108806 2.233724 8.045491 4.232932 6.759418 5.582067 3.724570 3.344647 5.133518 4.581083 6.002574 5.785616 9.686149 8.712853 10.466504 10.706474 11.165830 10.809306 11.746223 12.635515 12.919809 12.229614 4.148230 3.372040 0.000000 6.224308 9.391991 3.122258 4.341172 9.765917 10.643422 3.273493 10.994416 11.802261 12.144850 2.206314 3.434683 1.104980 2.234473 8.281634 4.383524 6.899357 5.782148 3.511330 3.129094 4.852456 4.292580 5.664377 5.443322 10.140864 8.962370 10.528507 11.033930 11.400829 10.785375 11.639922 12.716395 13.013092 12.542592 4.166310 4.148569 1.784720 0.000000 5.246999 9.028198 4.216884 4.898619 9.724809 10.054957 2.947414 11.031479 11.329725 11.946248 2.933001 2.198346 2.195642 1.104963 7.774610 4.265890 6.647127 5.273630 5.185354 5.266934 6.414583 6.541532 7.490033 7.554062 10.076670 9.136704 9.716967 10.417761 11.625356 10.870146 11.182250 12.109703 12.869058 12.322779 2.395827 3.067014 3.059358 2.376392 0.000000 5.605224 9.596449 4.681565 5.425426 10.170935 10.608210 3.314178 11.583916 11.979480 12.500916 3.295050 2.241165 2.234604 1.103622 8.234820 4.740551 7.189266 5.737801 5.639138 5.532624 6.991038 6.818012 8.037908 7.973497 10.338498 9.581142 10.349613 10.796634 12.092374 11.575529 11.985041 12.739557 13.488612 12.733677 2.841357 2.450569 2.431829 2.826269 1.781940 0.000000 2.970264 2.169236 6.074749 4.775435 2.724925 2.842318 5.346882 4.190592 4.270851 4.635799 6.374905 6.097587 7.692662 7.560912 1.120302 4.189599 2.184582 2.870566 7.125774 8.388410 7.123140 9.480111 8.385443 9.488384 2.554907 2.975299 3.145493 2.693961 4.838096 4.712922 4.784247 4.958761 5.731544 4.611181 6.067693 5.986655 8.067620 8.538107 8.038750 8.259598 0.000000 2.552375 2.109845 6.190177 4.899223 3.406329 2.565726 5.239642 4.608225 4.005143 4.878106 6.374265 5.881122 7.656910 7.334754 1.104701 4.148186 2.156480 2.690615 7.326283 8.623159 7.349892 9.762180 8.663076 9.789400 3.717087 3.716612 2.255428 2.932879 5.519540 4.804746 4.197855 4.639537 5.879536 5.152633 5.567396 6.008001 8.249097 8.388939 7.577873 8.121633 1.779856 0.000000 3.229484 2.889497 3.999126 2.630779 2.908547 4.306610 4.129059 4.259046 5.342196 5.387900 4.720745 5.378047 6.199861 6.524724 2.216208 2.723897 1.105580 2.147804 4.812849 6.155725 4.627500 7.128526 5.865355 7.014825 3.303354 2.192195 4.696978 4.640418 4.704441 4.362832 5.465165 6.328602 6.321882 5.693639 5.631533 5.563271 6.607886 6.880986 6.981960 7.389894 2.536007 3.099412 0.000000 3.089611 2.661270 4.345267 3.009539 3.339492 3.974312 4.252829 4.412332 4.922657 5.358193 4.949435 5.411866 6.397022 6.533348 2.168182 2.906386 1.109736 2.149198 5.221515 6.603783 5.010381 7.595420 6.267035 7.461000 4.098459 2.911282 4.045534 4.659398 5.148675 4.180693 4.735175 5.891982 6.201053 5.925074 5.374947 5.858679 7.060355 6.924214 6.717666 7.509993 3.094245 2.562269 1.760319 0.000000 7.002560 9.392833 2.718589 4.094626 9.406360 10.787292 4.155870 10.534410 11.819521 11.861613 2.777928 4.903148 2.578889 4.155438 8.461265 4.754149 6.987647 6.225359 2.187513 1.092504 3.451155 2.170059 3.917225 3.438046 9.738764 8.445435 10.910815 11.144253 10.721697 10.346829 11.704959 12.823528 12.672196 12.224529 5.830942 5.375811 2.423962 2.353021 4.605916 4.672764 8.645658 8.862309 6.602065 7.050926 0.000000 5.885065 6.171399 2.660341 2.439834 5.932136 7.650399 4.597420 6.705466 8.307390 8.143819 4.039715 6.082774 5.301756 6.377260 5.821767 3.798684 4.382452 4.644071 2.166304 3.437637 1.092155 3.919768 2.189485 3.453055 6.544593 4.886998 7.994017 8.206811 6.844082 6.332412 8.074190 9.394873 8.783613 8.679429 6.643210 6.643882 5.698159 5.440890 6.670554 7.330383 6.300002 6.491115 3.770203 4.083791 4.342756 0.000000 9.190021 10.911581 4.639684 5.849785 10.695271 12.375611 6.503071 11.602785 13.212741 13.053038 5.135156 7.370771 5.025700 6.585648 10.214319 6.836511 8.710136 8.250718 3.434007 2.169477 3.923258 1.095449 3.437224 2.179274 11.086046 9.637480 12.622545 12.792513 11.620078 11.317485 13.029554 14.277371 13.735419 13.469376 8.263337 7.850003 4.810811 4.550583 6.904968 7.055595 10.452384 10.748430 8.152122 8.636251 2.487986 5.015133 0.000000 8.393765 8.319651 4.623276 4.857205 7.828900 9.781453 6.816018 8.293072 10.208845 9.809848 5.933316 8.226147 6.853251 8.193419 8.182656 6.232054 6.820634 7.156022 3.431292 3.920307 2.167176 3.436217 1.095398 2.180205 8.430320 6.751641 10.228348 10.351870 8.185287 7.828901 9.914568 11.315713 10.268234 10.369965 8.880825 8.788781 7.067040 6.709348 8.447768 9.058517 8.631612 8.917648 6.105968 6.467461 5.012601 2.518501 4.345866 0.000000 9.775184 10.484836 5.357121 6.152406 10.055903 11.968556 7.560504 10.669689 12.540551 12.187263 6.350491 8.744269 6.754315 8.281141 10.118989 7.425294 8.662315 8.639146 3.924352 3.444779 3.446066 2.180919 2.183429 1.095025 10.552472 8.960580 12.352472 12.473435 10.551334 10.271340 12.281300 13.642583 12.706745 12.683432 9.543544 9.280652 6.735133 6.373487 8.546113 8.954052 10.465232 10.790827 7.974046 8.423191 4.340855 4.360800 2.514640 2.516085 0.000000 0.3452269 0.1032431 0.0805536 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= 273 273 273 273 273 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15087 LenP2D= 45997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.54D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1014.73497135221 -1014.29574662113 0.439224731083 -1014.78269740517 -0.486950784033 -1015.07855727088 -0.295859865712 -1015.15672568970 -0.078168418820 -1015.19855890544 -0.041833215739 -1015.20413083073 -0.005571925298 -1015.20564696943 -0.001516138698 -1015.20571014833 -0.000063178897 -1015.20572728240 -0.000017134076 -1015.20599510536 -0.000267822953 -1015.20599454479 0.000000560564 -1015.20599572097 -0.000001176173 -1015.20599587757 -0.000000156600 -1015.20599592892 -0.000000051359 -1015.20599593245 -0.000000003527 -1015.20599593299 -0.000000000542 -1015.20599593298 0.000000000009 -1015.20599593301 -0.000000000029 -1015.20599593 19 1.010681665248e+03 -6.219973641213e+03 2.264904767421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45213970e+00 6.02815689e-01 -8.19979079e-02 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 8 7 7 7 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 -0.019926000 -0.076884835 -0.003671484 -0.007247426 -0.013483165 -0.010425222 0.017306996 -0.006756202 0.000105735 -0.028981018 0.015713749 0.000578530 0.008209423 0.005514099 0.010845594 0.006696638 0.005564464 0.009258065 0.015353326 0.014575540 -0.000134223 0.002893163 0.005209324 -0.002667595 -0.003186711 -0.002573029 0.004956203 -0.004081029 0.004166169 0.000730287 -0.019697597 -0.008523354 -0.002049871 -0.006086044 -0.013060552 -0.000434965 0.012366029 0.003424426 0.001205037 0.004475739 -0.006599907 0.000731977 0.001253225 0.005902110 0.012123417 0.006911869 0.002394509 0.000816515 -0.007450369 0.008691467 0.000070430 0.028360648 0.073917022 0.002301269 -0.009932094 -0.012351999 0.000388188 0.000556696 -0.006290838 -0.000737187 -0.011005292 -0.003190635 0.001964601 0.010015963 -0.000271811 -0.003030809 -0.004291599 0.007980349 0.003042495 0.006670499 0.010048590 0.000202649 -0.003150355 -0.004723661 -0.002698146 -0.003306328 -0.001151112 0.000201684 0.000335348 0.001430085 -0.003165489 -0.001439065 -0.001764824 -0.005448163 -0.000166620 0.000559864 -0.002540995 0.000245137 -0.001957321 0.000136011 0.001453007 -0.000643926 -0.001384716 -0.001991425 -0.001577098 0.000001149 -0.000718476 0.001148359 0.000451907 0.000026312 -0.002080210 -0.001889907 -0.000193071 -0.000449315 -0.000793721 -0.000383872 -0.000327523 0.000788060 0.002207061 -0.000442056 -0.000462230 0.002210070 0.000739961 0.000084156 0.001144436 -0.000703145 0.000971702 0.001376892 -0.000930890 -0.000854207 -0.002497206 0.000231123 -0.003005850 -0.000260361 0.005612701 -0.002636630 0.002090461 -0.003195858 0.001075499 -0.001092858 -0.003983458 -0.003024397 0.000649893 -0.002444859 -0.001218225 0.000007617 -0.002626510 -0.000699681 0.003310356 -0.000001950 -0.001406983 -0.001420336 0.002577724 0.001281440 0.002378349 0.003588409 0.000068096 0.076884835 0.010960968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.21800248302 -1015.21804404838 -0.000041565353 -1015.21804258310 0.000001465275 -1015.21804432108 -0.000001737978 -1015.21804436807 -0.000000046993 -1015.21804437346 -0.000000005386 -1015.21804437736 -0.000000003899 -1015.21804437740 -0.000000000041 -1015.21804437744 -0.000000000040 -1015.21804438 9 1.010069542351e+03 -6.201301736580e+03 2.255845334198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 -18.745250 -14.095696 -14.030221 -13.974713 -9.983118 -9.966113 -9.945672 -9.933767 -9.925519 -9.922511 -9.920812 -9.918539 -9.916494 -9.915046 -9.910084 -9.909795 -9.905510 -9.904448 -9.904165 -9.903858 -9.890033 -9.882378 -9.881399 -9.880424 -0.974795 -0.938031 -0.827699 -0.810746 -0.781075 -0.765380 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57.389590 57.372264 57.389184 57.379515 57.382050 57.395640 80.086408 80.061704 80.060917 105.844071 1.010069542351D+03 PT8064.300S 2017-11-20T22:57:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N N 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 -0.187769 -0.084112 -0.270372 -0.066605 -0.353382 -0.372730 0.073478 -0.404280 -0.395572 -0.398581 0.160765 -0.512832 -0.484432 -0.444835 -0.355105 -0.102258 -0.524203 0.146984 0.449188 -0.342045 -0.394042 -0.231748 -0.202192 -0.245767 0.179228 0.204759 0.211585 0.175513 0.190927 0.205105 0.203505 0.191546 0.211299 0.191670 0.240357 0.241871 0.223445 0.246385 0.232239 0.229092 0.199417 0.226801 0.249864 0.262253 0.236919 0.283128 0.233077 0.236398 0.236064 0.00000 -9.96611 -9.94567 -9.93377 -9.92552 -9.92251 -9.92081 -9.91854 -9.91649 -9.91505 -9.91008 -9.90980 -9.90551 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2S 49 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 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AuxInfo=1/0/N:24,10,22,23,8,9,14,20,21,12,13,17,5,6,15,19,7,11,18,16,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:1.3,3.3,4.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:49O1NNN2CCC3CCCC3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8s9;s3s7;s7;s11;s12s13;s2;s4s7;s15;s1s16s17;s3;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210654 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:24,10,22,23,8,9,14,20,21,12,13,17,5,6,15,19,7,11,18,16,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:1.3,3.3,4.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:49O1NNN2CCC3CCCC3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8s9;s3s7;s7;s11;s12s13;s2;s4s7;s15;s1s16s17;s3;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18344.inp" -scrdir="/scratch/" chk=000210654-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 000210654 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000035 0.079216 0.024661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.379607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1920.1687816104 290 676 290 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:24,10,22,23,8,9,14,20,21,12,13,17,5,6,15,19,7,11,18,16,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:1.3,3.3,4.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:49O1NNN2CCC3CCCC3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8s9;s3s7;s7;s11;s12s13;s2;s4s7;s15;s1s16s17;s3;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.278934 0.000000 4.577740 6.708924 0.000000 3.632915 5.311308 1.398581 0.000000 5.180516 1.485773 6.846789 5.478369 0.000000 5.065856 1.486931 8.090662 6.701398 2.450483 0.000000 2.993391 6.426952 2.246751 2.311978 6.941608 7.576768 0.000000 6.602436 2.500456 8.022390 6.680746 1.542637 2.927707 8.309482 0.000000 6.508120 2.500574 9.137435 7.744197 2.930107 1.541909 8.861351 2.530077 0.000000 7.195137 2.953139 9.273645 7.894897 2.542542 2.539251 9.291865 1.545410 1.545457 0.000000 4.311358 7.290414 1.395172 2.301114 7.621415 8.560071 1.391440 8.907363 9.745267 10.038661 0.000000 3.377146 7.393690 3.612624 3.817753 8.053623 8.373509 1.507667 9.471354 9.751137 10.318019 2.396671 0.000000 5.389282 8.729089 2.720811 3.804511 9.100417 9.949325 2.426616 10.407615 11.178235 11.516588 1.509142 2.544908 0.000000 4.892826 8.737461 3.768034 4.473571 9.325721 9.797485 2.396499 10.695476 11.119630 11.641636 2.379534 1.575491 1.577609 0.000000 2.839690 1.484823 5.785247 4.426607 2.474520 2.453691 5.167050 3.838742 3.824031 4.361192 6.163006 6.021034 7.537893 7.429069 0.000000 2.380215 5.082470 2.205350 1.381027 5.541177 6.314705 1.430843 6.886801 7.540554 7.903804 2.254306 2.782676 3.649031 3.820138 3.912518 0.000000 2.455507 2.510736 4.289698 2.915189 3.092274 3.814076 3.949321 4.440181 4.984222 5.346281 4.782322 5.044082 6.219907 6.302400 1.537894 2.576015 0.000000 1.270045 3.859761 3.627363 2.494421 4.543691 4.960140 2.619763 5.945137 6.277315 6.772469 3.703449 3.551681 5.014752 4.892049 2.553635 1.481465 1.526213 0.000000 5.942762 7.540947 1.432822 2.440930 7.475446 8.987432 3.654200 8.492406 9.887658 9.862627 2.562935 4.935248 3.457052 4.802644 6.809233 3.564276 5.290884 4.900602 0.000000 7.023392 8.928215 2.473525 3.731584 8.844846 10.366665 4.391169 9.871370 11.294560 11.254022 3.061816 5.402413 3.332424 4.875558 8.137571 4.668350 6.630849 6.091675 1.416766 0.000000 6.436647 7.179669 2.458616 2.815913 6.944594 8.659583 4.653438 7.760723 9.370490 9.205825 3.792528 6.061853 4.836629 6.100895 6.716082 4.164435 5.233795 5.252575 1.416706 2.457217 0.000000 8.330455 9.856261 3.758746 4.879099 9.635889 11.325670 5.785362 10.524994 12.135820 11.974985 4.467294 6.809720 4.655589 6.212905 9.205416 5.955478 7.698516 7.328938 2.444061 1.411249 2.827835 0.000000 7.842742 8.313632 3.746368 4.221796 7.936567 9.795366 5.983298 8.587894 10.379029 10.085156 4.991195 7.338539 5.819420 7.207160 7.982144 5.569149 6.539167 6.649740 2.441165 2.824918 1.409206 2.441655 0.000000 8.697605 9.593179 4.262104 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10.127786 8.734522 3.928472 2.176782 9.708929 3.500379 1.107235 2.197017 10.664278 10.499960 12.067546 11.913238 4.623186 8.434387 5.907548 7.103753 10.930338 12.332689 10.452685 13.204849 11.478401 12.823045 4.170511 4.971617 2.522319 2.482629 4.357948 3.837021 1.788501 0.000000 8.222187 3.949911 10.114965 8.754253 3.507224 3.504918 10.248742 2.194568 2.194982 1.106706 10.942623 11.312248 12.433069 12.601229 5.399915 8.846634 6.305491 7.761797 10.616119 12.008410 9.857155 12.650461 10.641760 12.031704 3.847743 4.344615 4.350622 3.840194 2.560314 2.504799 2.507403 2.560503 0.000000 7.401522 3.382278 9.668333 8.293678 2.831217 2.826168 9.595149 2.181194 2.181287 1.110123 10.384446 10.562616 11.840537 11.937664 4.603669 8.236482 5.714163 7.065835 10.297757 11.661139 9.706985 12.410441 10.605030 11.936213 2.663119 3.837733 3.838292 2.652848 2.500370 3.093653 3.094333 2.501602 1.781802 0.000000 3.139487 7.273895 4.357265 4.357923 8.117108 8.121573 2.191647 9.503379 9.504670 10.225449 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2.970264 2.169236 6.074749 4.775435 2.724925 2.842319 5.346882 4.190592 4.270852 4.635799 6.374905 6.097587 7.692662 7.560911 1.120302 4.189598 2.184583 2.870566 7.125774 8.388410 7.123139 9.480111 8.385443 9.488384 2.554908 2.975299 3.145493 2.693962 4.838096 4.712923 4.784247 4.958761 5.731545 4.611182 6.067693 5.986655 8.067619 8.538107 8.038749 8.259598 0.000000 2.552375 2.109844 6.190177 4.899223 3.406328 2.565726 5.239642 4.608225 4.005143 4.878105 6.374265 5.881122 7.656911 7.334754 1.104701 4.148187 2.156480 2.690615 7.326283 8.623160 7.349891 9.762180 8.663076 9.789400 3.717088 3.716612 2.255427 2.932880 5.519540 4.804746 4.197855 4.639537 5.879536 5.152633 5.567396 6.008001 8.249097 8.388939 7.577873 8.121633 1.779857 0.000000 3.229484 2.889497 3.999126 2.630778 2.908548 4.306611 4.129058 4.259046 5.342197 5.387901 4.720745 5.378047 6.199861 6.524724 2.216208 2.723897 1.105580 2.147804 4.812849 6.155725 4.627500 7.128525 5.865356 7.014824 3.303354 2.192195 4.696978 4.640419 4.704441 4.362832 5.465166 6.328603 6.321883 5.693640 5.631532 5.563271 6.607885 6.880986 6.981959 7.389894 2.536007 3.099412 0.000000 3.089612 2.661270 4.345268 3.009539 3.339491 3.974312 4.252829 4.412331 4.922657 5.358192 4.949435 5.411866 6.397023 6.533349 2.168182 2.906387 1.109736 2.149198 5.221516 6.603783 5.010380 7.595420 6.267036 7.461000 4.098459 2.911282 4.045533 4.659398 5.148674 4.180693 4.735175 5.891981 6.201052 5.925074 5.374947 5.858679 7.060355 6.924215 6.717666 7.509994 3.094245 2.562269 1.760319 0.000000 7.002560 9.392832 2.718588 4.094626 9.406360 10.787292 4.155870 10.534410 11.819521 11.861612 2.777928 4.903148 2.578889 4.155439 8.461265 4.754148 6.987647 6.225359 2.187513 1.092505 3.451155 2.170059 3.917225 3.438046 9.738763 8.445434 10.910814 11.144253 10.721697 10.346829 11.704959 12.823528 12.672195 12.224529 5.830942 5.375811 2.423962 2.353022 4.605916 4.672764 8.645657 8.862309 6.602064 7.050926 0.000000 5.885065 6.171399 2.660340 2.439834 5.932136 7.650399 4.597420 6.705466 8.307390 8.143819 4.039716 6.082774 5.301756 6.377260 5.821767 3.798685 4.382452 4.644071 2.166304 3.437637 1.092154 3.919767 2.189485 3.453055 6.544593 4.886998 7.994017 8.206811 6.844082 6.332411 8.074190 9.394873 8.783613 8.679429 6.643209 6.643882 5.698159 5.440890 6.670553 7.330383 6.300002 6.491115 3.770203 4.083791 4.342755 0.000000 9.190021 10.911581 4.639684 5.849785 10.695272 12.375612 6.503071 11.602786 13.212742 13.053039 5.135156 7.370771 5.025699 6.585648 10.214319 6.836511 8.710136 8.250718 3.434007 2.169477 3.923259 1.095450 3.437224 2.179274 11.086046 9.637480 12.622545 12.792514 11.620078 11.317485 13.029555 14.277372 13.735419 13.469377 8.263337 7.850004 4.810811 4.550584 6.904967 7.055595 10.452385 10.748430 8.152122 8.636252 2.487986 5.015133 0.000000 8.393765 8.319651 4.623276 4.857205 7.828900 9.781453 6.816018 8.293072 10.208845 9.809848 5.933317 8.226148 6.853252 8.193419 8.182656 6.232055 6.820634 7.156022 3.431293 3.920308 2.167177 3.436217 1.095398 2.180206 8.430320 6.751641 10.228347 10.351870 8.185286 7.828900 9.914567 11.315713 10.268233 10.369965 8.880825 8.788782 7.067040 6.709349 8.447768 9.058518 8.631612 8.917648 6.105968 6.467462 5.012602 2.518502 4.345867 0.000000 9.775185 10.484835 5.357121 6.152407 10.055904 11.968557 7.560504 10.669690 12.540551 12.187263 6.350491 8.744270 6.754315 8.281142 10.118990 7.425294 8.662315 8.639147 3.924353 3.444779 3.446067 2.180919 2.183429 1.095025 10.552472 8.960580 12.352472 12.473436 10.551334 10.271340 12.281301 13.642583 12.706745 12.683433 9.543544 9.280653 6.735133 6.373488 8.546113 8.954052 10.465233 10.790828 7.974046 8.423192 4.340855 4.360801 2.514641 2.516086 0.000000 C20H25N3O 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 0 298.2334999999998 AuxInfo=1/0/N:24,10,22,23,8,9,14,20,21,12,13,17,5,6,15,19,7,11,18,16,4,2,3,1/E:(3,4)(5,6)(8,9)(13,14)/CRV:1.3,3.3,4.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:49O1NNN2CCC3CCCC3CCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;;s5;s6;s8s9;s3s7;s7;s11;s12s13;s2;s4s7;s15;s1s16s17;s3;s19;s19;s20;s21;s22s23;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3452269 0.1032431 0.0805536 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= 18915 NPrTT= 95845 LenC2= 15087 LenP2D= 45997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.54D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1014.75601366399 -1014.22615786460 0.529855799391 -1014.83637637786 -0.610218513255 -1015.12274079917 -0.286364421318 -1015.15579354302 -0.033052743843 -1015.21265025632 -0.056856713303 -1015.21661006194 -0.003959805625 -1015.21775100473 -0.001140942781 -1015.21785092447 -0.000099919746 -1015.21787994534 -0.000029020872 -1015.21788501809 -0.000005072742 -1015.21805140782 -0.000166389734 -1015.21805172369 -0.000000315870 -1015.21805156661 0.000000157078 -1015.21805184845 -0.000000281835 -1015.21805187308 -0.000000024629 -1015.21805187407 -0.000000000993 -1015.21805187424 -0.000000000169 -1015.21805187427 -0.000000000035 -1015.21805187 19 1.010069429845e+03 -6.201301549592e+03 2.255845286262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565499. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 5.27D+02 1.31D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.61D+02 4.79D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 6.82D-01 5.98D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.99D-04 1.37D-03. 85 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.11D-08 1.64D-05. 9 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.58D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.81D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 684 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.270 -26.129 289.536 -7.754 -4.382 138.069 507.965 -67.452 542.383 -18.379 -17.611 239.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5189.900S 2017-11-20T23:29:58.000+01:00 -18.74525 -14.09570 -14.03022 -13.97471 -9.98312 -9.96612 -9.94567 -9.93376 -9.92552 -9.92252 -9.92082 -9.91854 -9.91650 -9.91505 -9.91008 -9.90980 -9.90551 -9.90445 -9.90416 -9.90386 -9.89004 -9.88238 -9.88140 -9.88043 -0.97479 -0.93803 -0.82770 -0.81075 -0.78108 -0.76538 -0.71459 -0.69540 -0.69039 -0.67769 -0.67107 -0.66651 -0.64754 -0.61082 -0.57645 -0.57037 -0.55181 -0.54873 -0.53886 -0.52154 -0.51034 -0.48394 -0.47915 -0.47449 -0.44906 -0.44047 -0.43584 -0.41492 -0.41342 -0.40453 -0.40093 -0.39846 -0.38914 -0.38745 -0.38587 -0.37332 -0.37128 -0.36520 -0.35922 -0.34917 -0.34567 -0.34033 -0.33578 -0.33058 -0.32731 -0.32404 -0.32273 -0.31860 -0.31273 -0.30698 -0.30038 -0.29093 -0.28752 -0.27092 -0.26250 -0.26107 -0.25870 -0.24616 -0.23955 -0.21824 -0.20603 -0.19548 -0.15216 -0.08906 -0.05169 -0.04754 -0.00521 0.05448 0.06897 0.07401 0.07689 0.09053 0.09302 0.09693 0.10111 0.10597 0.11143 0.11510 0.11799 0.11984 0.12874 0.13267 0.13312 0.13575 0.13890 0.14680 0.15182 0.15715 0.15909 0.16098 0.16669 0.16800 0.17184 0.17801 0.17861 0.19207 0.19503 0.19998 0.20341 0.20636 0.21006 0.21116 0.21313 0.21518 0.21760 0.22165 0.22389 0.23020 0.23882 0.24140 0.24486 0.25015 0.25365 0.25947 0.26485 0.26684 0.27281 0.27519 0.27887 0.28625 0.29104 0.29713 0.30086 0.30577 0.30758 0.31391 0.31649 0.31968 0.32548 0.33228 0.34033 0.34729 0.35469 0.35713 0.35894 0.36305 0.36880 0.37277 0.37619 0.37779 0.38246 0.38855 0.39343 0.39541 0.39820 0.40993 0.41221 0.41393 0.41960 0.42971 0.43573 0.44086 0.44619 0.45448 0.46300 0.46462 0.47159 0.47494 0.47919 0.49087 0.49673 0.49823 0.51017 0.52259 0.52903 0.53356 0.54143 0.55086 0.56071 0.57314 0.58657 0.59044 0.59594 0.61513 0.62810 0.63041 0.63774 0.65058 0.65371 0.66503 0.69065 0.69877 0.70670 0.74203 0.76545 0.80380 0.81061 0.82358 0.83003 0.85342 0.87142 0.88431 0.89312 0.90902 0.91972 0.92470 0.94220 0.94731 0.95344 0.95657 0.96522 0.97068 0.97582 0.99040 1.00199 1.02010 1.02475 1.03235 1.04035 1.04325 1.05851 1.07319 1.08017 1.09608 1.10617 1.12016 1.12461 1.13301 1.14425 1.14509 1.16682 1.17062 1.17795 1.19188 1.20689 1.21813 1.22445 1.24376 1.25072 1.25669 1.28604 1.31094 1.39554 1.40132 1.42384 1.44310 1.46903 1.49437 1.51148 1.57294 1.62119 1.69873 22.28809 22.37132 22.50253 22.53667 22.54069 22.54643 22.58069 22.59165 22.59775 22.61238 22.62247 22.63329 22.66300 22.67158 22.67511 22.68158 22.68350 22.69897 22.76399 22.79885 31.48847 31.56782 31.57509 41.55476 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 O N N N 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 -0.226123 -0.072446 -0.279351 -0.074592 -0.346075 -0.365156 0.104708 -0.400691 -0.392600 -0.397513 0.205716 -0.502913 -0.497887 -0.453484 -0.343313 -0.093744 -0.522583 0.137932 0.410808 -0.345838 -0.388146 -0.230377 -0.203523 -0.244234 0.165101 0.209452 0.214320 0.165379 0.189330 0.203384 0.203401 0.190080 0.211308 0.188240 0.249490 0.234237 0.233223 0.242508 0.232202 0.223759 0.184641 0.237480 0.252534 0.256380 0.252325 0.289555 0.228293 0.232052 0.232753 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 O N N N C C C C C C C C C C C C C C C C C C C C -0.226123 -0.072446 -0.279351 -0.074592 0.028478 0.014544 0.104708 -0.007977 0.000881 0.002035 0.205716 -0.019186 -0.022157 0.002476 0.078807 -0.093744 -0.013670 0.137932 0.410808 -0.093512 -0.098590 -0.002084 0.028529 -0.011482 0.00000 -1.54373423e+00 6.60562997e-01 1.86495001e-01 3.13270380e+02 -2.61285819e+01 2.89535971e+02 -7.75417510e+00 -4.38207979e+00 1.38068894e+02 -6.9841 -4.6745 -0.0009 -0.0007 -0.0005 2.5581 15.6787 21.8541 31.3047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8172 21.2286 31.1901 35.3755 60.4615 65.2361 80.6287 93.6028 119.0528 136.8107 146.2808 163.4595 185.3347 209.1041 231.8235 250.7886 252.2123 291.8419 302.1664 317.6638 343.9374 382.9043 406.8577 423.3610 430.6642 447.0532 455.6869 507.6264 545.3089 548.2286 582.2452 614.1524 628.4525 641.4676 664.3479 690.9764 694.5715 702.6804 722.4423 767.5939 768.5619 790.3196 804.0983 824.2668 832.2582 840.9158 854.4510 857.1222 894.4804 899.5456 906.1377 919.0024 958.6736 971.7432 975.9448 988.0186 997.0082 997.7071 1002.0771 1021.3854 1031.7164 1040.9266 1045.4620 1052.0175 1063.2536 1072.0517 1097.7297 1102.3531 1109.2318 1122.4016 1137.2517 1152.0017 1154.9306 1170.9133 1172.7233 1182.8247 1188.8993 1192.4660 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