Gaussian 09 GINC-KIMIK2077 CBGUSER 000215324 EM64L-G09RevD.01 24-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 300.2294999999998 0 1 AuxInfo=1/0/N:14,13,12,24,22,23,20,21,18,17,10,6,7,8,9,11,19,16,15,5,2,3,4,1/E:(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.2,24.1/rA:50O1NNNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3s4;s10;s12;s13;s1s4;s5;s15;s16s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10400.inp" -scrdir="/scratch/" chk=000215324.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215324 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 15 6 7 10 8 9 11 5 11 15 16 8 25 26 9 27 28 29 30 31 32 12 33 34 35 36 13 37 38 14 39 40 41 42 43 17 18 19 18 44 45 20 21 22 46 23 47 24 48 24 49 50 1.2178 1.5006 1.5009 1.5011 1.4963 1.495 1.4811 1.3408 1.5141 1.4469 1.3323 1.5403 1.1121 1.1117 1.543 1.1108 1.112 1.1115 1.1178 1.1117 1.1124 1.5383 1.1107 1.1122 1.116 1.1194 1.5339 1.1087 1.1069 1.5271 1.1076 1.1078 1.0956 1.096 1.0963 1.4627 1.451 1.4804 1.3541 1.0907 1.0912 1.4044 1.4033 1.3967 1.0885 1.3976 1.0901 1.3992 1.089 1.3983 1.089 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 5 5 11 4 2 2 2 8 8 25 2 2 2 9 9 27 3 3 3 6 6 29 3 3 3 7 7 31 2 2 2 12 12 33 3 3 3 4 4 35 10 10 10 13 13 37 12 12 12 14 14 39 13 13 13 41 41 42 1 1 4 5 5 18 15 15 18 16 16 17 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 10 10 9 11 11 11 15 15 16 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 4 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 4 17 17 18 19 19 18 44 44 17 45 45 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 109.3418 111.2433 110.5863 111.5367 112.8461 113.3069 115.3053 124.5516 119.6274 119.287 109.5014 112.8553 108.3447 109.673 109.1157 107.2614 109.2916 108.4322 112.9326 108.9843 109.5659 107.5488 109.2355 112.5474 107.9784 109.7036 109.62 107.7014 109.065 108.4991 112.5119 109.3055 109.4613 107.9462 109.1701 113.0709 108.4304 110.367 109.1367 106.5593 107.113 113.0702 113.5985 108.1312 105.7608 108.7641 111.1558 109.3818 110.2993 110.3711 110.136 105.3384 111.5451 110.0131 109.9423 109.6588 109.6074 105.9178 111.2187 111.6375 111.5637 107.4482 107.4377 107.3053 118.7529 127.2008 114.0077 121.9606 117.8166 120.2201 121.1939 115.5304 123.269 118.9411 118.6851 122.3703 119.6552 120.2851 120.0589 119.7549 120.1887 120.0528 119.778 119.8484 120.3727 120.2279 119.8277 119.9441 120.2101 119.7892 120.0007 119.9684 119.9912 120.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 11 15 5 5 5 15 15 15 5 5 11 11 4 4 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 10 10 10 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 1 1 4 4 5 5 19 19 5 5 18 18 15 15 44 44 16 16 21 21 16 16 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 49 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 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 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 11 11 11 11 11 11 15 15 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 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 12 33 34 12 33 34 6 29 30 6 29 30 7 31 32 7 31 32 4 35 36 4 35 36 16 16 3 35 36 3 35 36 1 17 1 17 18 19 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 41 42 43 41 42 43 41 42 43 18 44 18 44 17 45 17 45 20 21 20 21 16 45 16 45 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 61.0558 -61.413 179.9659 -176.514 61.0173 -57.6039 -61.2828 -179.9654 60.9497 175.8948 57.2122 -61.8727 76.3762 -46.893 -164.8282 -161.9151 74.8156 -43.1196 58.1878 -63.9199 177.3392 -172.9219 64.9704 -53.7704 -58.4365 -177.4149 63.2194 172.9176 53.9392 -65.4264 107.2062 -133.778 -9.1944 -124.824 -5.8083 118.7754 -174.5253 -2.8285 94.5559 -27.6019 -143.9689 -77.5797 160.2626 43.8955 179.348 1.4477 -9.29 172.8097 2.7812 -177.8254 -58.7678 65.035 -176.8959 65.5789 -170.6182 -52.5492 -177.1998 -53.3969 64.6721 59.3085 177.7831 -64.1796 177.6469 -63.8785 54.1588 -64.9226 53.552 171.5893 174.9751 52.8465 -62.5645 -60.1627 177.7087 62.2978 56.6206 -65.508 179.081 179.6024 57.6821 -58.5914 -58.845 179.2347 62.9612 57.0476 -64.8727 178.8539 179.6375 -60.3595 59.6978 -58.2379 61.7651 -178.1776 57.6378 177.6409 -62.3019 -177.7595 3.155 -0.0707 -179.1561 -1.4752 177.8639 179.1456 -1.5152 128.9463 -51.3801 -51.6493 128.0243 0.0999 -179.2137 179.1128 -0.2007 179.2554 -1.4266 -0.419 178.899 -179.2407 1.1003 0.4316 -179.2274 0.091 179.9007 -179.228 0.5818 -0.1162 179.9708 179.541 -0.372 0.2239 -179.9461 -179.5855 0.2444 -0.2113 179.9589 179.7015 -0.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 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 50 50 50 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= 97602 LenC2= 15183 LenP2D= 46292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.56D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00266 0.00299 0.00328 0.00409 0.00458 0.00513 0.00548 0.00714 0.00777 0.00822 0.01051 0.01374 0.01564 0.01696 0.01792 0.01898 0.01955 0.02048 0.02085 0.02089 0.02104 0.02106 0.02113 0.02117 0.02136 0.02166 0.02313 0.02623 0.03511 0.03534 0.04094 0.04179 0.04289 0.04475 0.04753 0.04809 0.04827 0.05279 0.05368 0.05492 0.05531 0.05563 0.05981 0.06071 0.06161 0.06728 0.07720 0.08268 0.08364 0.08717 0.08797 0.08832 0.08856 0.09019 0.09377 0.09790 0.09836 0.12135 0.12227 0.12591 0.12843 0.13029 0.15009 0.15583 0.15807 0.15988 0.15998 0.16000 0.16001 0.16003 0.16010 0.16023 0.16064 0.16501 0.18276 0.20288 0.20863 0.21770 0.21872 0.21960 0.22010 0.22211 0.22491 0.23456 0.24181 0.24688 0.25175 0.25301 0.25390 0.25676 0.26483 0.27273 0.27553 0.28558 0.28957 0.29250 0.29657 0.30282 0.31083 0.31459 0.31840 0.31937 0.32098 0.32289 0.32358 0.32385 0.32398 0.32435 0.32455 0.32498 0.32552 0.32572 0.32730 0.32807 0.32848 0.32856 0.32983 0.33550 0.34109 0.34144 0.34237 0.34581 0.34699 0.34802 0.34920 0.34937 0.34951 0.34985 0.35056 0.36159 0.36703 0.37685 0.40476 0.41625 0.42200 0.45273 0.45692 0.46259 0.46933 0.49991 0.55358 0.58748 0.88290 RFO step: Lambda=-7.03250599D-08. 1 2 0.00133084 0.00000099 0.00000046 0.00000014 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 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1.92170 1.90363 1.94416 1.90919 1.89534 1.88931 1.98269 1.94593 1.87165 1.90691 1.89023 1.86137 1.95915 1.97857 1.92671 1.81568 1.85306 1.92405 1.95893 1.89296 1.92928 1.91967 1.89681 1.86387 1.96762 1.90970 1.90740 1.91057 1.91008 1.85508 1.94574 1.93715 1.93671 1.88141 1.88201 1.87811 2.10530 2.20570 1.97218 2.10261 2.03269 2.14788 2.11430 2.03483 2.13399 2.10098 2.09067 2.09141 2.12076 2.09669 2.06571 2.10761 2.10558 2.06984 2.10855 2.06827 2.10637 2.10081 2.08705 2.09531 2.10099 2.08854 2.09365 2.08269 2.09944 2.10105 1.03792 -1.07218 3.12915 -3.05320 1.11989 -0.96197 -1.03971 -3.13346 1.07024 3.03811 0.94436 -1.13512 1.21572 -0.94809 -2.97958 -2.89372 1.22565 -0.80584 0.92819 -1.17274 3.01290 -2.78739 1.39487 -0.70268 -0.93222 -3.02729 1.17155 2.78030 0.68523 -1.39912 2.05653 -2.17550 -0.00713 -1.68013 0.37102 2.53939 -3.08243 -0.00103 1.75379 -0.39208 -2.42265 -1.33307 2.80424 0.77366 -3.13824 0.00748 -0.05831 3.08741 -0.00103 3.13891 -0.96365 1.16975 -3.03573 1.17071 -2.97907 -0.90137 -3.05848 -0.92507 1.15263 0.97089 3.06259 -1.16201 3.05810 -1.13338 0.92520 -1.16995 0.92175 2.98033 3.02968 0.90521 -1.13270 -1.06867 3.09004 1.05214 0.95240 -1.17208 3.07320 3.12779 0.99738 -1.02725 -1.04625 3.10653 1.08190 0.98851 -1.14191 3.11665 3.13720 -1.04835 1.03910 -1.01607 1.08157 -3.11416 1.01056 3.10820 -1.08753 3.13363 0.00400 -0.01238 3.14118 -0.00422 3.11998 3.13913 -0.01985 2.91312 -0.22132 -0.23017 2.91858 0.01138 -3.11281 3.14033 0.01613 -3.13912 -0.01711 -0.00456 3.11745 3.13827 -0.00155 0.00361 -3.13621 0.00138 3.13734 -3.12102 0.01494 0.00052 3.13904 3.14030 -0.00436 0.00282 -3.14076 -3.13311 0.00649 -0.00377 3.13982 3.14091 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.005707 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.592874e-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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 15 6 7 10 8 9 11 5 11 15 16 8 25 26 9 27 28 29 30 31 32 12 33 34 35 36 13 37 38 14 39 40 41 42 43 17 18 19 18 44 45 20 21 22 46 23 47 24 48 24 49 50 1.2717 1.4874 1.4852 1.4855 1.4747 1.4731 1.4404 1.3662 1.511 1.4355 1.3539 1.5381 1.12 1.1038 1.5388 1.1063 1.1207 1.1164 1.1039 1.1058 1.1172 1.5425 1.1226 1.1085 1.1062 1.1027 1.5461 1.1077 1.1083 1.5439 1.1095 1.1095 1.1056 1.1064 1.1063 1.4583 1.4457 1.4882 1.3812 1.0934 1.0936 1.422 1.4233 1.4117 1.0952 1.4083 1.0939 1.4131 1.0957 1.4158 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 7 8 8 9 5 5 11 4 2 2 2 8 8 25 2 2 2 9 9 27 3 3 3 6 6 29 3 3 3 7 7 31 2 2 2 12 12 33 3 3 3 4 4 35 10 10 10 13 13 37 12 12 12 14 14 39 13 13 13 41 41 42 1 1 4 5 5 18 15 15 18 16 16 17 16 16 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 10 10 9 11 11 11 15 15 16 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 4 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 4 17 17 18 19 19 18 44 44 17 45 45 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 109.8141 113.0939 111.7525 114.4573 118.6442 118.144 115.2733 126.6188 118.0226 118.3944 110.7041 111.0843 109.1895 108.7279 108.8478 108.2249 110.5195 108.6911 111.564 109.3163 108.5627 108.1344 110.0531 111.5364 108.1893 108.4212 109.3727 109.2441 110.1049 109.0693 111.3888 109.3915 108.5962 108.2499 113.598 111.4914 107.2368 109.2617 108.3024 106.6489 112.2395 113.3603 110.3886 104.0456 106.1796 110.2387 112.2381 108.4576 110.5425 109.9868 108.6788 106.7934 112.7352 109.4186 109.2857 109.4669 109.4392 106.2894 111.4822 110.9902 110.9632 107.7979 107.8321 107.6081 120.6163 126.3895 112.9938 120.4645 116.4625 123.073 121.1397 116.5986 122.2581 120.385 119.7901 119.8177 121.5142 120.1305 118.3541 120.7585 120.6424 118.5899 120.8117 118.5006 120.6876 120.3677 119.5792 120.0523 120.3784 119.6649 119.9565 119.3288 120.2901 120.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 11 15 5 5 5 15 15 15 5 5 11 11 4 4 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 10 10 10 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 1 1 4 4 5 5 19 19 5 5 18 18 15 15 44 44 16 16 21 21 16 16 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 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 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 11 11 11 11 11 11 15 15 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 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 12 33 34 12 33 34 6 29 30 6 29 30 7 31 32 7 31 32 4 35 36 4 35 36 16 16 3 35 36 3 35 36 1 17 1 17 18 19 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 41 42 43 41 42 43 41 42 43 18 44 18 44 17 45 17 45 20 21 20 21 16 45 16 45 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 59.4669 -61.4362 179.2829 -174.9507 64.1461 -55.1348 -59.567 -179.5323 61.3238 174.0878 54.1225 -65.0214 69.6294 -54.3497 -170.7445 -165.8368 70.1842 -46.2106 53.1982 -67.1793 172.646 -159.7794 79.8431 -40.3316 -53.4237 -173.4654 67.1121 159.379 39.3374 -80.0852 117.8977 -124.5718 -0.3406 -96.2901 21.2404 145.4716 -176.6175 -0.0664 100.4729 -22.475 -138.827 -76.3917 160.6604 44.3084 -179.7915 0.4419 -3.3246 176.9089 -0.0596 179.8596 -55.2282 67.0117 -173.9526 67.0623 -170.6979 -51.6621 -175.2488 -53.009 66.0268 55.6333 175.4798 -66.5692 175.2223 -64.9312 53.0198 -67.0273 52.8192 170.7701 173.5595 51.8397 -64.9263 -61.2599 177.0203 60.2543 54.5414 -67.1784 176.0556 179.2056 57.1427 -58.8617 -59.9522 177.9849 61.9805 56.6306 -65.4323 178.5633 179.7337 -60.0796 59.5219 -58.2307 61.956 -178.4424 57.8877 178.0744 -62.3241 179.5285 0.2087 -0.7211 179.9591 -0.241 178.7808 179.8453 -1.1329 167.0345 -12.5584 -13.0486 167.3586 0.6583 -178.3632 179.939 0.9175 -179.8593 -0.9722 -0.2594 178.6277 179.8108 -0.0878 0.2052 -179.6934 0.0802 179.7593 -178.8295 0.8496 0.0289 179.8562 179.9252 -0.2474 0.1578 -179.9546 -179.5198 0.3679 -0.212 179.9005 179.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2294999999998 AuxInfo=1/0/N:14,13,12,24,22,23,20,21,18,17,10,6,7,8,9,11,19,16,15,5,2,3,4,1/E:(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.2,24.1/rA:50O1NNNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3s4;s10;s12;s13;s1s4;s5;s15;s16s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503427 0.000000 3.241637 2.889056 0.000000 2.296053 5.245266 2.409540 0.000000 3.538228 5.890931 3.179824 1.340811 0.000000 4.292528 1.500597 2.475912 4.545821 5.420669 0.000000 5.535748 1.500885 2.474449 4.664618 5.001105 2.448740 0.000000 3.162359 2.483445 1.496330 3.385856 4.436136 1.540294 2.903968 0.000000 4.728605 2.482674 1.495021 3.548157 3.910733 2.903872 1.542989 2.473160 0.000000 6.714400 1.501137 4.296686 6.566109 7.137276 2.477411 2.467890 3.829883 3.823910 0.000000 2.798877 4.303600 1.481134 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9.792426 3.368292 3.757223 4.479478 4.629643 4.645382 6.007236 4.523695 7.013499 5.791748 6.931017 4.878448 5.420277 4.759459 4.438218 3.504359 3.609593 2.509135 2.804867 6.614991 6.576813 0.000000 2.521448 4.787035 2.096973 2.104185 3.222587 4.006842 4.561535 2.544861 3.363751 6.213033 1.102687 6.984615 8.484013 9.428421 2.649587 4.370739 4.044531 4.713590 5.612532 6.837200 5.873859 8.034643 7.230102 8.213822 4.258576 4.645605 5.468303 4.799281 2.850335 2.311867 3.686591 3.666519 6.482990 6.815530 1.812032 0.000000 7.616756 2.716433 5.347499 7.740704 8.490014 3.425499 4.022155 4.495619 4.970826 2.165206 6.707012 1.107681 2.188199 2.825674 8.076544 9.516774 9.233355 9.870005 10.459133 11.749336 10.257507 12.721063 11.356580 12.548616 4.179976 3.015549 4.092317 4.705175 4.262181 5.276729 5.951947 4.807409 3.094313 2.525286 7.142357 6.948633 0.000000 6.841319 2.848477 5.262783 7.440761 8.350784 2.868151 4.266423 4.208053 5.277962 2.192594 6.611796 1.108332 2.171755 2.779251 7.459375 9.246174 8.536558 9.338661 10.338280 11.537608 10.377563 12.624796 11.572767 12.648350 3.288354 2.165092 4.684769 4.606390 4.289233 4.694505 6.264216 5.437520 2.531189 3.091937 7.291196 6.746199 1.778979 0.000000 8.548998 4.204712 6.922350 8.938583 9.624628 4.717775 5.183449 6.223452 6.589377 2.784996 8.345832 2.182264 1.109542 2.180967 8.962635 10.330754 9.786473 10.412269 11.240735 12.333249 11.223352 13.293551 12.269855 13.270636 4.747589 4.405105 5.226621 5.234758 6.485028 6.788639 7.353449 6.871433 2.578254 3.045949 8.971295 8.709874 3.101058 2.537038 0.000000 9.208033 4.146858 7.019222 9.226804 9.788452 5.097082 5.027487 6.442754 6.384968 2.796504 8.453718 2.180478 1.109455 2.180544 9.516129 10.619098 10.437356 10.934305 11.401569 12.582338 11.163665 13.438357 12.119756 13.230231 5.429071 4.887889 4.751226 5.368843 6.482496 7.221483 7.133719 6.418938 3.168723 2.515851 8.885012 8.893709 2.530904 3.088521 1.775536 0.000000 10.564988 6.035522 8.820307 11.033796 11.782948 6.555194 7.190324 7.925822 8.466847 4.762169 10.229798 3.536911 2.203690 1.105581 11.106572 12.610672 12.060122 12.749187 13.536104 14.694854 13.427203 15.646474 14.461594 15.543895 6.844503 5.962593 7.111823 7.483938 7.891020 8.489773 9.331332 8.486973 4.939611 4.872320 10.787061 10.468388 3.837756 3.799422 2.528892 2.526257 0.000000 9.292207 5.298431 7.849553 10.025667 10.926403 5.458043 6.643905 6.762557 7.767382 4.268389 9.195766 2.841033 2.198120 1.106426 9.977370 11.785583 10.998663 11.826254 12.849423 14.019066 12.862286 15.077862 14.007475 15.079584 5.772432 4.669330 6.827072 6.949722 6.719148 7.175059 8.728887 7.824102 4.451587 4.765733 9.850422 9.285035 3.196489 2.593332 2.545897 3.107364 1.787256 0.000000 9.900978 5.248587 7.931226 10.280778 11.067968 5.786605 6.519046 6.961223 7.589838 4.273281 9.289779 2.836193 2.197671 1.106284 10.476134 12.037068 11.581231 12.287544 12.987926 14.236903 12.806774 15.203579 13.872520 15.041066 6.344285 5.125114 6.465584 7.049153 6.711384 7.583291 8.539974 7.423320 4.817851 4.441930 9.766878 9.453738 2.638722 3.133726 3.107401 2.547367 1.787530 1.785662 0.000000 2.702701 7.256142 5.214191 3.402861 3.924052 6.315657 6.751620 5.773148 6.258953 8.167109 4.692348 9.203419 10.352880 11.477686 2.179464 3.461991 1.093441 2.171517 4.745396 5.106998 5.964348 6.503595 7.193321 7.432804 5.599144 7.018380 7.696602 6.100546 6.740857 5.185279 6.084309 7.202575 7.733804 8.820095 5.454398 4.774212 9.708612 8.832156 10.046620 10.860108 12.321578 11.198305 11.934094 0.000000 4.573486 8.124094 5.991369 3.830087 3.411054 7.578033 7.191291 7.019761 6.595570 9.043778 5.338122 10.328864 11.422361 12.726127 3.464614 2.203883 2.146149 1.093637 2.817033 2.729821 4.211929 4.074465 5.182789 5.136271 6.929321 8.493857 7.895674 6.483186 7.941416 6.752127 6.005521 7.530670 8.644015 9.432796 5.692407 5.794747 10.791021 10.201567 11.127651 11.714944 13.522315 12.637595 13.157417 2.508771 0.000000 6.350235 9.392957 7.207895 5.028544 4.094471 9.077626 8.248542 8.443634 7.530195 10.343654 6.436511 11.726850 12.805253 14.182348 5.134564 2.777397 4.040433 2.716558 2.192967 1.095216 3.445509 2.161543 3.915108 3.432085 8.542167 10.074141 8.757179 7.615171 9.259095 8.332440 6.707023 8.346846 10.028661 10.557484 6.451947 7.014913 12.108160 11.741052 12.563641 12.956529 14.961911 14.208814 14.556281 4.543875 2.079139 0.000000 6.048901 6.794685 4.810891 3.731600 2.456896 7.006300 5.455788 6.284535 4.451283 7.895526 4.251674 9.280220 10.431777 11.805611 4.934109 2.711901 5.030175 4.139924 2.169821 3.429803 1.093904 3.914049 2.180033 3.445449 6.949439 8.075767 5.636644 5.310208 6.759741 6.693641 3.404197 4.901145 8.003324 7.837072 3.679328 5.197609 9.352365 9.582023 10.510829 10.351667 12.627702 12.066014 11.923508 6.091100 4.729719 4.346409 0.000000 8.671426 11.025892 9.001882 7.029476 5.842330 10.963058 9.714592 10.365179 9.010043 11.919466 8.271140 13.385503 14.383881 15.832612 7.416709 4.710281 6.451836 5.084526 3.451278 2.172680 3.915835 1.095666 3.437201 2.178965 10.501273 12.019136 9.990094 9.132705 11.097801 10.418759 8.022891 9.708661 11.655672 11.937270 8.036874 8.969137 13.714936 13.554737 14.168241 14.375352 16.558486 15.989482 16.171605 7.008453 4.516570 2.476740 5.009656 0.000000 8.480359 8.946028 7.254760 6.194116 4.861229 9.350693 7.518410 8.725849 6.682483 9.899550 6.738537 11.333347 12.347739 13.773867 7.305340 4.692747 7.137529 5.988632 3.450948 3.916007 2.170610 3.436195 1.095732 2.180454 9.282773 10.431751 7.435201 7.351161 9.145066 9.190002 5.591702 6.997488 9.996496 9.643423 6.065055 7.657534 11.384679 11.764731 12.414082 12.108462 14.513263 14.150013 13.878288 8.121507 6.218713 5.010829 2.508956 4.345789 0.000000 9.563188 10.862338 9.044978 7.503566 6.151015 11.102230 9.436439 10.506532 8.692307 11.752729 8.414417 13.239005 14.205809 15.675258 8.300545 5.436923 7.698675 6.351880 3.948825 3.444037 3.443703 2.181365 2.184804 1.095487 10.835819 12.196196 9.460550 9.046414 11.075444 10.798789 7.605383 9.182496 11.665018 11.566163 7.907530 9.252397 13.425555 13.589930 14.125301 14.023061 16.381109 15.988188 15.894804 8.493222 6.147019 4.333517 4.353037 2.514301 2.516980 0.000000 0.4556774 0.0847050 0.0770097 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= 268 268 269 270 270 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 97602 LenC2= 15172 LenP2D= 46230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 272 273 273 273 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1031.94579986214 -1032.06922301958 -0.123423157436 -1032.14717213983 -0.077949120253 -1029.69545844841 2.451713691420 -1032.07422052245 -2.378762074043 -1032.20352041410 -0.129299891646 -1032.40225224034 -0.198731826243 -1032.41296944518 -0.010717204837 -1032.41484404943 -0.001874604248 -1032.41513423875 -0.000290189319 -1032.41516075243 -0.000026513680 -1032.41497004203 0.000190710404 -1032.41497566084 -0.000005618815 -1032.41497436191 0.000001298927 -1032.41497615628 -0.000001794362 -1032.41497621696 -0.000000060686 -1032.41497621979 -0.000000002831 -1032.41497622032 -0.000000000528 -1032.41497622048 -0.000000000156 -1032.41497622047 0.000000000009 -1032.41497622 20 1.027790249733e+03 -6.316301175775e+03 2.299068669116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32776821e-01 -8.70995786e-01 3.66561912e-01 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047044977 0.045860343 -0.037609962 -0.007678307 -0.017070343 -0.004453691 0.004594731 0.016036450 0.012441175 0.002891627 0.005524031 -0.001695115 -0.002723158 -0.007052059 0.020038928 0.006493668 0.010187617 0.006335655 0.004732172 0.009946315 0.005701312 -0.004455754 -0.004635811 -0.013298149 -0.005455523 -0.008715913 -0.004099464 0.000772921 0.014811768 0.008616570 -0.003512316 -0.000900049 -0.011453195 -0.000288246 -0.004066739 0.001735655 0.000440819 -0.000461118 -0.001258025 0.005412233 -0.001962124 -0.001194381 -0.038999864 -0.032831339 0.033543322 -0.009015752 -0.004395945 -0.011167316 0.016365929 0.014254294 -0.011977654 -0.012707656 -0.010179671 0.018433627 0.009236176 0.006808510 -0.004955474 -0.002682632 0.001510379 -0.004863013 0.006590737 -0.001342802 0.003627313 -0.010843093 0.001514491 -0.000777359 0.005130255 -0.006898517 0.006017181 -0.007385451 -0.006058913 0.005169153 -0.002282888 -0.003973760 0.000739143 -0.003849533 -0.000871892 0.002575061 -0.000244450 0.001459368 -0.002156598 -0.002079364 -0.001121331 -0.003473708 0.001645856 0.000069199 0.003441698 0.003687042 -0.003067650 0.007925604 0.001852232 0.001628344 -0.002277928 0.002366082 0.001664029 -0.000368628 -0.002986319 -0.001845606 -0.003974768 -0.000833460 0.002855349 -0.001214655 -0.000595706 -0.004655608 -0.010145270 0.002010919 -0.008869692 0.001093408 -0.001160920 -0.002615337 0.001151817 0.000979976 -0.001700900 -0.002044233 -0.000801669 -0.000392469 -0.001093869 -0.000492734 0.000168996 0.001381614 0.005858742 -0.003710528 -0.001357133 -0.001992442 0.003044524 -0.005696213 0.001115349 0.004132233 0.004985880 -0.000375993 0.000353672 -0.002124983 -0.001415299 -0.001092198 -0.001503926 -0.001400861 0.004049013 -0.002890083 0.003311499 0.000394863 -0.000777493 -0.004607398 0.000772720 -0.000013830 0.001493788 -0.003611242 0.002508390 -0.003160942 -0.002946953 0.002453614 0.047044977 0.009895476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.43328794516 -1032.43330994592 -0.000022000755 -1032.43330948561 0.000000460303 -1032.43331009172 -0.000000606110 -1032.43331018530 -0.000000093580 -1032.43331019949 -0.000000014189 -1032.43331020044 -0.000000000945 -1032.43331020057 -0.000000000133 -1032.43331020060 -0.000000000029 -1032.43331020 9 1.027236395706e+03 -6.302848480441e+03 2.292574047737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85918 0.97109 0.86522 1.09729 1.04173 1.23754 0.32953 0.33522 0.41941 1.15943 0.83084 0.83217 0.76299 0.94224 0.97449 1.08522 0.10435 0.14392 0.24511 1.15916 0.83121 0.81489 0.66985 0.92870 1.02542 1.12417 0.05765 0.16659 0.27877 1.15942 0.83073 0.84553 0.73004 0.99372 1.03299 0.97931 0.19086 0.28378 0.12434 1.15991 0.83001 0.89876 0.80825 0.88437 0.85392 1.12138 0.06913 0.15043 0.26998 1.17432 0.81415 0.73181 0.63088 0.91993 0.86093 0.85439 0.12751 0.10059 0.13813 1.17434 0.81416 0.73237 0.62479 0.83789 0.87724 0.91513 0.08040 0.13013 0.17160 1.17431 0.81419 0.73188 0.63975 0.83901 0.88429 0.91643 0.06364 0.15143 0.16566 1.17432 0.81418 0.73214 0.63617 0.92760 0.84666 0.86298 0.12576 0.09903 0.15143 1.17436 0.81417 0.73288 0.62267 0.84250 0.85788 0.92094 0.04187 0.12346 0.19859 1.17434 0.81422 0.74308 0.65132 0.78433 0.91633 0.91389 0.02800 0.15493 0.19483 1.17430 0.81422 0.72575 0.61026 0.85554 0.88023 0.92160 0.05878 0.13850 0.19340 1.17431 0.81429 0.72356 0.61027 0.85600 0.87978 0.91393 0.05124 0.14453 0.17799 1.17426 0.81436 0.72506 0.68461 0.87750 0.90556 0.91590 0.15776 0.20814 0.23018 1.17449 0.81407 0.78970 0.22662 0.86782 0.81462 0.82544 0.06938 0.12656 0.04675 1.17431 0.81391 0.76082 0.42875 0.84701 0.84348 0.90346 0.05830 0.10934 0.02943 1.17439 0.81404 0.75555 0.55689 0.85046 0.81316 0.94835 0.07413 0.14646 0.18554 1.17439 0.81401 0.75876 0.50307 0.88012 0.82222 0.91069 0.15874 0.15893 0.02367 1.17436 0.81389 0.75582 0.44095 0.88297 0.81873 0.90047 -0.12535 0.11045 -0.13128 1.17437 0.81403 0.75049 0.55829 0.88329 0.81805 0.91371 0.08313 0.19172 0.18474 1.17438 0.81403 0.75297 0.55677 0.91445 0.80934 0.88815 0.19626 0.16467 0.09078 1.17441 0.81412 0.75455 0.52776 0.90074 0.80965 0.89471 0.17161 0.17535 0.01907 1.17442 0.81413 0.75488 0.52930 0.88041 0.80863 0.91559 0.02134 0.16395 0.16577 1.17443 0.81416 0.75664 0.52973 0.88738 0.81524 0.89733 0.08521 0.21024 0.06813 0.50896 0.29888 0.51705 0.28186 0.51570 0.28152 0.50934 0.30799 0.51240 0.29208 0.51096 0.24422 0.51478 0.27264 0.51128 0.29009 0.51098 0.31799 0.51603 0.28660 0.51243 0.25876 0.51058 0.24513 0.51144 0.28202 0.51546 0.29017 0.51377 0.29374 0.51403 0.29368 0.51141 0.27335 0.51082 0.27957 0.51086 0.27759 0.50938 0.23184 0.51490 0.25497 0.51863 0.26546 0.51300 0.22062 0.51601 0.25644 0.51593 0.25599 0.51560 0.25307 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 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288709 -0.080752 -0.056421 -0.170718 -0.046156 -0.352649 -0.358042 -0.380578 -0.370269 -0.329317 -0.375285 -0.372574 -0.345893 -0.693328 0.244553 0.031187 -0.318962 -0.204599 0.358984 -0.371816 -0.361792 -0.241976 -0.228405 -0.238500 0.192158 0.201093 0.202778 0.182674 0.195514 0.244816 0.212578 0.198630 0.171023 0.197366 0.228813 0.244295 0.206540 0.194378 0.192487 0.192284 0.215240 0.209607 0.211551 0.258784 0.230131 0.215916 0.266385 0.227551 0.228086 0.231337 0.00000 -5.96330140e-01 -9.24971246e-01 3.98661565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5157 -2.3510 1.0133 2.9752 -127.8313 -146.5468 -140.6619 4.8363 3.2295 2.8029 10.5154 -8.2001 -2.3153 4.8363 3.2295 2.8029 -135.2385 62.3912 28.5128 -16.0514 -41.0623 -36.3604 -44.7936 -9.8089 36.7904 12.9326 -15014.9594 -1987.8974 -1587.5228 -124.3395 951.4064 -443.4921 459.1094 886.2650 398.2076 -2779.7045 -2751.3256 -601.8965 14.9698 227.4371 -78.0284 0 -1032.4333102 6.162E-9 2.796E-5 7.8179256,-6.0965879,-1.7213377,3.595687,2.4010799,2.0838891 C01 [X(C19H26N4O1)] -0.5963301 -0.9249712 0.3986616 @ -0.000045142 -0.000015705 0.000000650 -0.000018304 -0.000024989 -0.000027209 0.000004752 0.000013564 0.000019709 -0.000025094 0.000044226 -0.000118787 -0.000092824 -0.000060599 0.000000770 0.000027377 -0.000009333 0.000026705 0.000025005 0.000011857 0.000001049 -0.000005572 0.000028946 -0.000013296 -0.000019714 0.000020813 -0.000013306 -0.000018926 0.000016564 0.000012681 0.000077726 -0.000026459 0.000028399 0.000018382 -0.000006863 -0.000000318 0.000008748 0.000018891 -0.000013733 -0.000015890 -0.000004854 -0.000002628 0.000088116 0.000029419 0.000119537 0.000087010 0.000047387 0.000101332 -0.000090982 -0.000068893 0.000010925 -0.000009217 0.000015011 -0.000081437 -0.000006207 -0.000018658 -0.000022415 0.000022438 0.000010728 0.000004477 0.000001468 -0.000002681 -0.000002497 -0.000002639 -0.000016406 0.000014519 0.000008622 -0.000000967 0.000006164 -0.000005436 -0.000009872 -0.000001762 -0.000011562 0.000001292 -0.000002242 -0.000010812 0.000001867 0.000002404 -0.000000808 0.000005410 -0.000007069 -0.000000015 0.000000138 -0.000011791 -0.000002791 -0.000009987 -0.000002434 -0.000002032 -0.000010193 0.000015119 0.000003472 -0.000000415 -0.000001966 0.000003422 -0.000003349 0.000002032 0.000001909 0.000003438 -0.000011697 -0.000000163 0.000009316 -0.000011027 -0.000015954 -0.000005062 0.000010706 -0.000005169 -0.000010735 -0.000003107 -0.000001539 0.000001769 -0.000004211 -0.000003766 0.000004490 -0.000008184 -0.000003376 0.000003158 -0.000008372 -0.000000139 0.000003542 -0.000006351 0.000005606 0.000003334 -0.000013800 -0.000003105 0.000013195 -0.000011651 0.000005219 0.000007755 -0.000003107 0.000020055 0.000019223 -0.000004274 -0.000003858 -0.000001212 0.000016301 -0.000006739 -0.000001751 0.000001904 0.000007717 -0.000004809 0.000006622 -0.000002146 -0.000001623 0.000001486 0.000009209 -0.000009972 0.000003262 0.000003669 -0.000009946 0.000001919 300.2294999999998 AuxInfo=1/0/N:14,13,12,24,22,23,20,21,18,17,10,6,7,8,9,11,19,16,15,5,2,3,4,1/E:(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.2,24.1/rA:50O1NNNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3s4;s10;s12;s13;s1s4;s5;s15;s16s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000215324 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H26N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:14,13,12,24,22,23,20,21,18,17,10,6,7,8,9,11,19,16,15,5,2,3,4,1/E:(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.2,24.1/rA:50O1NNNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3s4;s10;s12;s13;s1s4;s5;s15;s16s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11286.inp" -scrdir="/scratch/" chk=000215324-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215324 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000367 0.000091 0.074123 0.024357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.352407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.6047599321 292 680 292 88 88 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 50 50 50 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 0 300.2294999999998 AuxInfo=1/0/N:14,13,12,24,22,23,20,21,18,17,10,6,7,8,9,11,19,16,15,5,2,3,4,1/E:(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.2,24.1/rA:50O1NNNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3s4;s10;s12;s13;s1s4;s5;s15;s16s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.367555 0.000000 3.207800 2.873887 0.000000 2.353166 5.159734 2.450568 0.000000 3.633119 5.833678 3.296877 1.366240 0.000000 4.215413 1.487384 2.468997 4.578956 5.539739 0.000000 5.220724 1.485190 2.469067 4.430809 4.808531 2.432220 0.000000 3.368220 2.489096 1.474707 3.566366 4.638885 1.538078 2.898944 0.000000 4.585628 2.485155 1.473067 3.371889 3.717776 2.895992 1.538826 2.478599 0.000000 6.482421 1.485498 4.291678 6.440954 7.063064 2.480387 2.459218 3.832232 3.816752 0.000000 2.804205 4.308379 1.440382 1.511001 2.431554 3.789873 3.785087 2.507181 2.499253 5.731872 0.000000 7.292532 2.533875 5.289670 7.556820 8.320512 3.120938 3.836982 4.459909 4.994776 1.542489 6.700138 0.000000 8.631087 3.896643 6.720825 8.913219 9.608408 4.554201 4.998130 5.964421 6.314729 2.564162 8.150090 1.546125 0.000000 9.605955 5.104267 7.837848 10.087353 10.880050 5.564190 6.350338 6.889165 7.548355 3.945403 9.229880 2.572809 1.543934 0.000000 1.271684 5.584424 3.169310 1.435534 2.503425 4.695122 5.090855 3.847606 4.332463 6.731539 2.526272 7.752144 9.062957 10.176085 0.000000 4.134612 6.813487 4.457015 2.336398 1.353861 6.485643 5.736484 5.735887 4.857495 7.914094 3.685680 9.234714 10.435814 11.757039 2.866595 0.000000 2.438067 6.674326 4.434564 2.413057 2.830841 5.866294 6.029547 5.207165 5.396873 7.688694 3.811678 8.806220 10.010768 11.191347 1.458280 2.453107 0.000000 3.665125 7.201511 4.940293 2.736893 2.430569 6.636634 6.300801 5.986645 5.607832 8.210615 4.245842 9.467431 10.632061 11.911163 2.473351 1.445695 1.381200 0.000000 5.619685 7.761765 5.570030 3.678744 2.417281 7.648342 6.518870 6.951394 5.660704 8.805091 4.841509 10.206072 11.339743 12.724886 4.353678 1.488180 3.832356 2.579309 0.000000 6.533488 9.039749 6.893300 4.865009 3.719960 8.876517 7.801674 8.228440 7.034138 10.012128 6.146659 11.431750 12.511723 13.916150 5.269680 2.539497 4.408511 3.032924 1.421994 0.000000 6.392917 7.642305 5.619112 4.180147 2.818670 7.773001 6.294730 7.081181 5.382323 8.689973 4.986443 10.110507 11.225358 12.627877 5.183498 2.523248 4.969312 3.852587 1.423264 2.443378 0.000000 7.909630 10.040739 8.008448 6.117757 4.872730 10.020183 8.715774 9.399790 7.968251 10.970857 7.292300 12.432095 13.459814 14.901714 6.640490 3.833641 5.817929 4.440638 2.463409 1.411732 2.820198 0.000000 7.790948 8.802447 6.940180 5.586008 4.222626 9.055314 7.396543 8.411770 6.555044 9.778209 6.342924 11.228059 12.272328 13.705373 6.569388 3.820343 6.250566 5.033324 2.462217 2.820286 1.408338 2.441526 0.000000 8.468659 9.942233 8.037169 6.427361 5.082590 10.107907 8.544567 9.489087 7.769129 10.871791 7.384762 12.346033 13.355757 14.810499 7.205374 4.341442 6.616402 5.279634 2.853339 2.450857 2.450420 1.413056 1.415790 0.000000 3.822135 2.159937 2.770365 4.402351 5.357362 1.120015 2.716259 2.174012 3.312051 2.798114 3.982489 3.612005 4.844465 5.939046 4.269362 6.109192 5.260781 6.071169 7.309259 8.435034 7.592149 9.617056 8.885070 9.825540 0.000000 4.793078 2.123706 3.414153 5.491824 6.540998 1.103850 3.389977 2.163594 3.890861 2.691519 4.633190 2.739628 4.171255 4.927662 5.477577 7.492201 6.677040 7.560145 8.700574 9.916335 8.851162 11.086298 10.142847 11.196387 1.801731 0.000000 6.285532 2.117273 3.419873 5.284175 5.453457 3.388668 1.106320 3.896747 2.172143 2.649605 4.633487 4.011485 4.966974 6.358589 6.066684 6.351437 6.931454 7.050957 6.930880 8.206471 6.507860 8.979080 7.458209 8.653130 3.724795 4.220965 0.000000 4.941762 2.164530 2.768455 4.237643 4.561269 2.722269 1.120679 3.315281 2.172991 2.786789 3.974013 4.274785 5.286402 6.714225 4.712571 5.269717 5.444805 5.683230 6.063269 7.244296 6.000629 8.188604 7.111007 8.137080 2.524132 3.732571 1.803234 0.000000 4.224841 2.783380 2.151738 4.293102 5.298381 2.167344 3.370818 1.116441 2.831679 4.122379 2.973910 4.496139 6.041828 6.815302 4.728519 6.503870 6.140505 6.879203 7.650951 8.978577 7.643295 10.099441 8.931421 10.086974 3.086956 2.435746 4.185889 4.055307 0.000000 2.600228 3.436193 2.099926 3.466183 4.727048 2.170412 3.858866 1.103897 3.404120 4.641091 2.641126 5.153296 6.622680 7.452322 3.381619 5.716911 4.764250 5.740278 7.060358 8.250798 7.386516 9.508288 8.766432 9.745010 2.442191 2.530464 4.909768 4.064511 1.810368 0.000000 4.826637 3.435624 2.111157 3.137943 3.072157 3.867415 2.172699 3.414561 1.105765 4.623393 2.640268 5.926539 7.152048 8.463400 4.278356 4.135499 5.129242 5.072394 4.740194 6.118943 4.342063 6.967530 5.472582 6.700997 4.077872 4.913820 2.533128 2.448911 3.839341 4.197163 0.000000 5.339225 2.778535 2.149060 4.115957 4.426588 3.364749 2.170860 2.829007 1.117210 4.106090 2.965376 5.077178 6.421520 7.544627 5.169479 5.661693 6.318340 6.518374 6.372966 7.781266 5.925027 8.638723 7.012356 8.310646 4.049784 4.176222 2.448181 3.088927 2.728778 3.832436 1.801281 0.000000 6.324570 2.165411 4.576949 6.448190 7.068125 2.729202 2.829463 4.187184 4.254244 1.122648 5.980371 2.186804 2.820034 4.246988 6.557062 7.758099 7.358381 7.898019 8.669727 9.779907 8.689322 10.764635 9.783328 10.772988 2.577860 2.994618 3.145142 2.696341 4.716927 4.827459 4.933596 4.782426 0.000000 7.263824 2.100301 4.797660 6.912193 7.350789 3.405786 2.567625 4.588342 3.991989 1.108466 6.210147 2.163754 2.745439 4.197723 7.363424 8.190407 8.262051 8.625788 8.921048 10.131343 8.652364 10.975825 9.626919 10.752813 3.732661 3.728536 2.272228 2.964355 4.801102 5.501426 4.650427 4.172908 1.789442 0.000000 3.824216 4.809198 2.135853 2.077993 2.410477 4.565862 4.114475 3.299214 2.623754 6.254598 1.106178 7.254436 8.695315 9.792426 3.368292 3.757223 4.479478 4.629643 4.645382 6.007236 4.523695 7.013499 5.791749 6.931017 4.878448 5.420276 4.759458 4.438217 3.504358 3.609592 2.509135 2.804867 6.614992 6.576813 0.000000 2.521448 4.787035 2.096972 2.104185 3.222587 4.006842 4.561535 2.544860 3.363751 6.213033 1.102688 6.984615 8.484014 9.428421 2.649586 4.370739 4.044531 4.713590 5.612532 6.837200 5.873859 8.034642 7.230102 8.213822 4.258576 4.645605 5.468303 4.799281 2.850335 2.311866 3.686591 3.666519 6.482991 6.815530 1.812033 0.000000 7.616757 2.716433 5.347500 7.740704 8.490014 3.425499 4.022155 4.495619 4.970826 2.165206 6.707012 1.107682 2.188199 2.825674 8.076544 9.516774 9.233356 9.870005 10.459133 11.749336 10.257507 12.721062 11.356580 12.548616 4.179976 3.015549 4.092317 4.705175 4.262181 5.276729 5.951946 4.807409 3.094313 2.525286 7.142357 6.948634 0.000000 6.841320 2.848477 5.262783 7.440761 8.350784 2.868151 4.266423 4.208053 5.277963 2.192595 6.611796 1.108332 2.171755 2.779251 7.459374 9.246174 8.536559 9.338661 10.338280 11.537608 10.377563 12.624796 11.572767 12.648349 3.288354 2.165092 4.684769 4.606390 4.289234 4.694505 6.264215 5.437520 2.531189 3.091937 7.291195 6.746199 1.778979 0.000000 8.548999 4.204713 6.922351 8.938584 9.624629 4.717775 5.183450 6.223453 6.589378 2.784997 8.345833 2.182264 1.109543 2.180967 8.962635 10.330755 9.786473 10.412269 11.240735 12.333249 11.223353 13.293551 12.269855 13.270636 4.747589 4.405105 5.226621 5.234758 6.485029 6.788640 7.353450 6.871434 2.578254 3.045949 8.971295 8.709875 3.101058 2.537038 0.000000 9.208034 4.146858 7.019223 9.226804 9.788452 5.097082 5.027488 6.442755 6.384969 2.796505 8.453718 2.180478 1.109455 2.180544 9.516129 10.619098 10.437357 10.934305 11.401569 12.582339 11.163666 13.438357 12.119757 13.230231 5.429072 4.887889 4.751227 5.368844 6.482497 7.221483 7.133720 6.418938 3.168723 2.515851 8.885012 8.893709 2.530903 3.088521 1.775536 0.000000 10.564988 6.035522 8.820307 11.033796 11.782948 6.555194 7.190324 7.925822 8.466847 4.762169 10.229798 3.536911 2.203689 1.105580 11.106572 12.610672 12.060122 12.749187 13.536104 14.694853 13.427203 15.646474 14.461594 15.543894 6.844503 5.962593 7.111823 7.483938 7.891021 8.489773 9.331331 8.486972 4.939611 4.872320 10.787061 10.468388 3.837755 3.799422 2.528892 2.526257 0.000000 9.292207 5.298431 7.849553 10.025667 10.926404 5.458043 6.643905 6.762558 7.767383 4.268390 9.195766 2.841034 2.198121 1.106427 9.977370 11.785584 10.998663 11.826254 12.849424 14.019066 12.862287 15.077862 14.007476 15.079584 5.772432 4.669331 6.827072 6.949722 6.719149 7.175059 8.728887 7.824103 4.451587 4.765733 9.850422 9.285035 3.196490 2.593332 2.545898 3.107364 1.787256 0.000000 9.900978 5.248586 7.931226 10.280777 11.067967 5.786604 6.519046 6.961223 7.589838 4.273281 9.289778 2.836193 2.197670 1.106284 10.476133 12.037068 11.581231 12.287543 12.987925 14.236903 12.806774 15.203578 13.872519 15.041065 6.344284 5.125114 6.465584 7.049152 6.711384 7.583291 8.539973 7.423320 4.817850 4.441929 9.766877 9.453738 2.638721 3.133725 3.107401 2.547366 1.787530 1.785663 0.000000 2.702700 7.256142 5.214190 3.402861 3.924052 6.315657 6.751619 5.773148 6.258952 8.167108 4.692348 9.203418 10.352880 11.477686 2.179464 3.461991 1.093441 2.171517 4.745396 5.106998 5.964348 6.503594 7.193320 7.432804 5.599143 7.018380 7.696602 6.100545 6.740857 5.185279 6.084308 7.202574 7.733804 8.820094 5.454399 4.774212 9.708612 8.832155 10.046620 10.860108 12.321578 11.198305 11.934093 0.000000 4.573486 8.124093 5.991368 3.830087 3.411054 7.578032 7.191290 7.019760 6.595569 9.043777 5.338121 10.328863 11.422361 12.726127 3.464613 2.203883 2.146149 1.093637 2.817033 2.729821 4.211929 4.074464 5.182788 5.136271 6.929320 8.493856 7.895674 6.483185 7.941415 6.752126 6.005520 7.530670 8.644015 9.432796 5.692407 5.794746 10.791020 10.201566 11.127651 11.714944 13.522314 12.637595 13.157416 2.508771 0.000000 6.350235 9.392957 7.207895 5.028544 4.094471 9.077626 8.248542 8.443634 7.530195 10.343654 6.436512 11.726850 12.805253 14.182348 5.134564 2.777398 4.040433 2.716558 2.192967 1.095216 3.445509 2.161542 3.915107 3.432084 8.542167 10.074141 8.757179 7.615170 9.259094 8.332440 6.707023 8.346846 10.028662 10.557484 6.451948 7.014913 12.108160 11.741052 12.563641 12.956529 14.961911 14.208815 14.556281 4.543876 2.079140 0.000000 6.048901 6.794685 4.810891 3.731601 2.456896 7.006301 5.455788 6.284535 4.451283 7.895525 4.251674 9.280220 10.431778 11.805611 4.934109 2.711901 5.030175 4.139924 2.169821 3.429803 1.093904 3.914048 2.180033 3.445448 6.949439 8.075767 5.636644 5.310208 6.759741 6.693640 3.404197 4.901146 8.003325 7.837073 3.679329 5.197610 9.352365 9.582023 10.510829 10.351668 12.627702 12.066015 11.923507 6.091100 4.729719 4.346409 0.000000 8.671426 11.025891 9.001881 7.029476 5.842329 10.963057 9.714592 10.365179 9.010042 11.919466 8.271139 13.385503 14.383881 15.832611 7.416709 4.710280 6.451836 5.084526 3.451277 2.172680 3.915834 1.095666 3.437201 2.178965 10.501273 12.019136 9.990093 9.132705 11.097800 10.418758 8.022891 9.708661 11.655672 11.937270 8.036874 8.969137 13.714935 13.554736 14.168241 14.375353 16.558486 15.989482 16.171604 7.008453 4.516570 2.476739 5.009655 0.000000 8.480360 8.946028 7.254760 6.194116 4.861229 9.350693 7.518410 8.725849 6.682483 9.899550 6.738537 11.333347 12.347739 13.773867 7.305340 4.692747 7.137529 5.988633 3.450949 3.916008 2.170610 3.436196 1.095733 2.180454 9.282773 10.431751 7.435201 7.351161 9.145066 9.190002 5.591703 6.997488 9.996497 9.643423 6.065055 7.657534 11.384679 11.764731 12.414083 12.108462 14.513263 14.150014 13.878288 8.121507 6.218713 5.010829 2.508956 4.345788 0.000000 9.563188 10.862337 9.044977 7.503566 6.151014 11.102230 9.436438 10.506531 8.692307 11.752728 8.414417 13.239005 14.205809 15.675258 8.300545 5.436923 7.698674 6.351881 3.948825 3.444038 3.443703 2.181366 2.184804 1.095487 10.835819 12.196195 9.460550 9.046414 11.075444 10.798789 7.605383 9.182495 11.665018 11.566163 7.907530 9.252397 13.425555 13.589929 14.125301 14.023061 16.381109 15.988188 15.894803 8.493222 6.147019 4.333517 4.353037 2.514302 2.516980 0.000000 C19H26N4O 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 0 300.2294999999998 AuxInfo=1/0/N:14,13,12,24,22,23,20,21,18,17,10,6,7,8,9,11,19,16,15,5,2,3,4,1/E:(5,6)(7,8)(12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.2,24.1/rA:50O1NNNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s3s6;s3s7;s2;s3s4;s10;s12;s13;s1s4;s5;s15;s16s17;s16;s19;s19;s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4556774 0.0847050 0.0770097 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= 97602 LenC2= 15172 LenP2D= 46230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 272 272 272 272 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1031.96180246901 -1031.99815090556 -0.036348436548 -1031.88661524467 0.111535660890 -1030.07129216132 1.815323083348 -1030.07121480663 0.000077354694 -1029.83493057660 0.236284230021 -1029.80598168973 0.028948886876 -1024.23795240491 5.568029284822 -1031.92239865795 -7.684446253048 -1031.62099777767 0.301400880289 -1032.35712892695 -0.736131149287 -1032.40145262747 -0.044323700522 -1032.42900202526 -0.027549397784 -1032.43226124077 -0.003259215514 -1032.43307675925 -0.000815518478 -1032.43323612644 -0.000159367186 -1032.43325991567 -0.000023789234 -1032.43326201894 -0.000002103266 -1032.43326238033 -0.000000361393 -1032.43326241921 -0.000000038876 -1032.43326242685 -0.000000007643 -1032.43326242764 -0.000000000788 -1032.43326242790 -0.000000000266 -1032.43326242790 0.000000000006 -1032.43326243 24 1.027236618722e+03 -6.302848524392e+03 2.292573883310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 6.81D+02 1.34D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.18D+02 2.91D+00. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.21D-01 7.09D-02. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 4.77D-04 1.50D-03. 84 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 9.22D-08 2.25D-05. 7 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 8.08D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.43D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 693 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.136 53.653 238.932 28.159 -21.269 177.747 544.535 137.322 464.976 87.102 -66.868 342.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8723.700S 2017-11-24T02:36:57.000+01:00 -18.73346 -14.08066 -14.05297 -13.99022 -13.98112 -10.00373 -9.96187 -9.96111 -9.93895 -9.93122 -9.92898 -9.91836 -9.91621 -9.91460 -9.91368 -9.91281 -9.91248 -9.91069 -9.91008 -9.90912 -9.90720 -9.88797 -9.88269 -9.87796 -0.97386 -0.92470 -0.85839 -0.82375 -0.79727 -0.77082 -0.74360 -0.71096 -0.69510 -0.68609 -0.68190 -0.66685 -0.63841 -0.60937 -0.60421 -0.57843 -0.57397 -0.54916 -0.54758 -0.53741 -0.51029 -0.49161 -0.48598 -0.48419 -0.45799 -0.44689 -0.43081 -0.42440 -0.41719 -0.41428 -0.40906 -0.40302 -0.39990 -0.39894 -0.38478 -0.38147 -0.37975 -0.37719 -0.37255 -0.36320 -0.35442 -0.34700 -0.34409 -0.34010 -0.33273 -0.32513 -0.31844 -0.31604 -0.30827 -0.30442 -0.30167 -0.30070 -0.29261 -0.28603 -0.28091 -0.27590 -0.27099 -0.25820 -0.24175 -0.23372 -0.20488 -0.19643 -0.16659 -0.15730 -0.10019 -0.07041 -0.04310 -0.01080 0.05776 0.07183 0.07899 0.08165 0.08818 0.09207 0.09679 0.09868 0.10084 0.10984 0.11182 0.11732 0.12160 0.12258 0.12694 0.12808 0.13670 0.13904 0.14492 0.14768 0.15090 0.15328 0.15777 0.16121 0.16622 0.17302 0.17635 0.17707 0.18049 0.18703 0.18847 0.18994 0.19502 0.19701 0.20051 0.20537 0.20894 0.21690 0.21786 0.22166 0.22652 0.23037 0.23914 0.24247 0.24855 0.24899 0.25259 0.25981 0.26578 0.27006 0.27497 0.27934 0.28174 0.28596 0.29135 0.30599 0.30936 0.31342 0.31562 0.31968 0.32187 0.32780 0.33535 0.33927 0.34231 0.34476 0.35396 0.35788 0.36480 0.36663 0.36838 0.37266 0.37660 0.37744 0.38461 0.38888 0.39314 0.39448 0.39636 0.40072 0.40680 0.41244 0.41812 0.42560 0.43011 0.43654 0.44577 0.44969 0.45957 0.46818 0.47190 0.48080 0.48784 0.49195 0.49464 0.49780 0.51047 0.51963 0.52601 0.54106 0.55001 0.55644 0.57718 0.58285 0.59498 0.60689 0.62517 0.63788 0.65417 0.66485 0.66581 0.68568 0.68947 0.71966 0.73382 0.74442 0.76231 0.79287 0.81242 0.82218 0.84389 0.84960 0.85282 0.85741 0.87989 0.88543 0.90061 0.90796 0.92108 0.93252 0.93654 0.93814 0.94285 0.95580 0.96097 0.97232 0.98985 0.99566 1.00009 1.00133 1.01313 1.02084 1.03409 1.05020 1.06804 1.08545 1.09467 1.09723 1.11140 1.12194 1.12634 1.13273 1.14211 1.14995 1.16631 1.17701 1.18122 1.19591 1.19826 1.21949 1.22661 1.23551 1.26018 1.28698 1.29264 1.30870 1.31564 1.40228 1.42866 1.46741 1.48691 1.51839 1.52976 1.55608 1.59860 1.74259 22.26072 22.42665 22.48435 22.51009 22.52527 22.54392 22.55173 22.56152 22.58535 22.60543 22.60830 22.63618 22.65843 22.67540 22.68015 22.68489 22.69986 22.71843 22.77375 31.44926 31.52318 31.55701 31.55852 41.58061 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 O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288645 -0.080544 -0.056196 -0.170456 -0.046074 -0.352962 -0.358091 -0.380528 -0.370300 -0.329309 -0.375405 -0.372603 -0.345869 -0.693295 0.244112 0.030976 -0.318805 -0.204439 0.358722 -0.371688 -0.361677 -0.241959 -0.228414 -0.238455 0.192235 0.201149 0.202769 0.182693 0.195531 0.244787 0.212556 0.198604 0.171022 0.197351 0.228818 0.244325 0.206551 0.194388 0.192479 0.192271 0.215230 0.209600 0.211543 0.258742 0.230126 0.215866 0.266329 0.227539 0.228085 0.231314 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 N C C C C C C C C C C C C C C C C C C C -0.288645 -0.080544 -0.056196 -0.170456 -0.046074 0.040422 0.027371 0.059790 0.040861 0.039064 0.097738 0.028335 0.038881 -0.056922 0.244112 0.030976 -0.060063 0.025687 0.358722 -0.155823 -0.095348 -0.014420 -0.000329 -0.007141 0.00000 -7.07341576e-01 -8.87986865e-01 -2.84794629e-01 3.44135523e+02 5.36532822e+01 2.38932004e+02 2.81593762e+01 -2.12692119e+01 1.77747020e+02 -11.1166 -4.2286 0.0006 0.0007 0.0011 2.3172 10.7061 14.6551 19.3318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4515 14.0543 18.6235 34.8282 54.1588 55.2757 68.2590 78.1794 97.8439 116.5858 127.5523 147.2374 184.7394 203.1975 220.3556 231.8141 250.8495 265.5866 291.3275 292.1315 304.7019 321.3303 380.3868 384.3961 391.5408 401.8069 417.6490 446.3595 484.5892 487.4903 488.5128 518.8840 569.4762 588.1824 605.8425 616.3281 627.7238 696.4625 697.1395 731.4182 737.1447 742.4316 761.2320 780.5336 787.2828 798.4561 834.7874 847.7331 850.9560 872.0205 895.8810 909.6132 927.9106 935.6246 971.1073 975.3812 982.6496 988.7902 997.1873 1001.2716 1013.7739 1020.5957 1041.5360 1051.1052 1058.0123 1075.3833 1078.9043 1084.8534 1094.4450 1108.6893 1121.9435 1130.9421 1141.0914 1153.0069 1171.2893 1173.9033 1180.0687 1194.4652 1198.6145 1216.9550 1236.6297 1246.9067 1271.7740 1279.0888 1283.9353 1289.4374 1299.5354 1301.6534 1316.8399 1329.6522 1333.2689 1336.3485 1345.5799 1365.4378 1365.6164 1379.9573 1384.4367 1388.1680 1391.6616 1393.6463 1396.9608 1424.7857 1448.3085 1451.9242 1455.2687 1461.9459 1465.2541 1467.7208 1468.8523 1472.4549 1477.1365 1480.9467 1489.7991 1491.6023 1558.1852 1586.9836 1612.3464 1635.6694 2829.3501 2850.8256 2863.5140 2883.9267 2893.1881 2962.2484 2972.6606 2977.7537 2997.5559 3002.1790 3005.5421 3026.5836 3037.0671 3044.1016 3055.0097 3060.5644 3070.0304 3071.3764 3084.0294 3126.1552 3134.2228 3146.6629 3154.6364 3160.7295 3171.4259 3181.7324 4.2668 3.9617 4.8769 2.9014 2.0780 2.5501 3.6603 7.0758 4.2418 2.6969 4.2194 3.7650 3.1775 3.5046 4.3943 1.1752 2.0448 2.8395 2.8971 3.9382 5.3802 4.3075 4.9715 2.2159 2.3793 2.8279 3.8989 2.8456 4.0876 3.9487 2.9439 3.7749 3.5766 5.4087 3.3838 3.4590 4.4996 1.9776 4.3198 4.5678 1.0777 4.8298 4.2549 2.1014 2.9604 1.2229 1.6976 1.5507 1.2803 7.0623 1.8452 1.9795 1.4548 1.3028 2.3147 1.3667 1.3638 5.7610 2.7569 1.3310 2.6527 3.0041 2.7013 1.9708 2.0740 2.3409 2.2447 1.6712 2.5325 2.3759 2.0015 1.9229 2.6354 2.8001 2.1643 1.0562 1.9315 1.1530 1.1449 1.4428 1.7068 1.9357 1.5680 1.3246 1.4466 1.1747 1.3554 2.5428 1.3996 1.3350 1.3521 1.3727 1.4926 1.5425 1.3975 2.6663 1.9738 1.3139 1.5685 1.4173 2.0661 2.4743 1.1117 1.0830 1.1111 1.1160 1.1918 1.1536 2.3191 1.0871 1.0427 1.0715 1.0914 2.5694 6.5623 6.0816 6.0385 8.1292 1.0702 1.0707 1.0695 1.0693 1.0692 1.0586 1.0372 1.0601 1.0856 1.0613 1.0996 1.0898 1.0895 1.1028 1.0900 1.0904 1.1007 1.0994 1.1029 1.0847 1.0881 1.0931 1.0891 1.0956 1.0994 1.0979 0.0002 0.0005 0.0010 0.0021 0.0036 0.0046 0.0100 0.0255 0.0239 0.0216 0.0404 0.0481 0.0639 0.0853 0.1257 0.0372 0.0758 0.1180 0.1449 0.1980 0.2943 0.2620 0.4238 0.1929 0.2149 0.2690 0.4007 0.3340 0.5655 0.5529 0.4139 0.5988 0.6834 1.1025 0.7318 0.7741 1.0446 0.5652 1.2370 1.4397 0.3450 1.5685 1.4527 0.7543 1.0811 0.4594 0.6970 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