Gaussian 09 GINC-KIMIK2031 CBGUSER 000216068 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,20,19,17,18,16,15,13,14,9,12,6,11,10,7,8,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:46NNCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5s7;s4;s5;s6s10;s2s9;s7;s8;s10;s11;s13;s14s17;s15;s16s19;s2;s2;s3;s4;s5;s6;s6;s1;s9;s9;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6168.inp" -scrdir="/scratch/" chk=000216068.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 000216068 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 4 5 28 12 21 22 4 6 7 23 9 24 8 10 25 11 26 27 8 13 14 12 29 30 11 15 16 31 32 17 33 18 34 19 35 20 36 18 37 38 20 39 40 41 42 43 44 45 46 1.4987 1.4962 1.0272 1.5021 1.4938 1.4945 1.5581 1.5413 1.5073 1.1191 1.5464 1.1225 1.514 1.5241 1.1246 1.5078 1.114 1.1128 1.4097 1.3954 1.3947 1.5372 1.1055 1.1093 1.4057 1.4038 1.4097 1.1104 1.1139 1.4012 1.087 1.4014 1.0877 1.3945 1.0897 1.3938 1.0889 1.3968 1.0881 1.088 1.3991 1.0875 1.0885 1.0996 1.1012 1.102 1.1018 1.1014 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 12 12 21 4 4 4 6 6 7 1 1 1 3 3 9 1 1 1 8 8 10 3 3 3 11 11 26 3 3 8 5 5 7 4 4 4 12 12 29 5 5 11 6 6 10 2 2 2 9 9 31 7 7 17 8 8 18 10 10 19 11 11 20 13 13 18 14 14 17 15 15 20 16 16 19 2 2 2 41 41 42 2 2 2 44 44 45 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 28 28 21 22 22 6 7 23 7 23 23 3 9 24 9 24 24 8 10 25 10 25 25 11 26 27 26 27 27 8 13 13 7 14 14 12 29 30 29 30 30 11 15 15 10 16 16 9 31 32 31 32 32 17 33 33 18 34 34 19 35 35 20 36 36 18 37 37 17 38 38 20 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.3516 109.3802 108.7497 111.1408 110.3099 109.9902 111.7086 109.2569 107.7513 111.0418 107.0428 109.9581 112.9088 107.7265 109.3499 110.1123 108.405 108.2397 111.4433 111.6973 105.1395 108.3513 110.0037 110.1894 118.7032 107.5042 108.2058 107.8714 108.2161 105.604 116.1753 123.7182 120.0965 116.6069 123.0897 120.2882 111.7955 109.9171 109.4 110.2558 108.9181 106.3986 122.1074 118.0292 119.8617 125.2397 116.0427 118.7176 110.4368 112.9387 108.6772 109.5475 108.7143 106.3655 119.4832 120.5498 119.9669 119.431 120.5677 120.0012 120.8783 119.6588 119.4629 121.0673 119.6711 119.2614 120.3744 119.6753 119.9502 120.3251 119.6756 119.9993 119.5376 120.2461 120.2162 119.9367 120.0235 120.0398 114.9074 108.9052 109.0001 108.353 108.2053 107.203 108.8939 109.0341 114.9901 107.0024 108.3881 108.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 28 28 28 4 4 4 28 28 28 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 6 6 6 7 7 7 23 23 23 4 4 4 7 7 7 23 23 23 4 4 6 6 23 23 1 1 1 3 3 3 24 24 24 1 1 10 10 25 25 1 1 8 8 25 25 3 3 26 26 27 27 3 3 13 13 3 3 8 8 5 5 7 7 4 4 4 29 29 29 30 30 30 5 5 15 15 5 5 11 11 6 6 10 10 7 7 33 33 8 8 34 34 10 10 35 35 11 11 36 36 13 13 37 37 15 15 39 39 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 3 9 24 3 9 24 8 10 25 8 10 25 9 31 32 9 31 32 41 42 43 41 42 43 44 45 46 44 45 46 1 9 24 1 9 24 1 9 24 11 26 27 11 26 27 11 26 27 8 13 8 13 8 13 12 29 30 12 29 30 12 29 30 7 14 7 14 7 14 11 15 11 15 11 15 10 16 10 16 10 16 5 14 5 14 17 33 17 33 18 34 18 34 2 31 32 2 31 32 2 31 32 6 16 6 16 19 35 19 35 20 36 20 36 18 37 18 37 17 38 17 38 20 39 20 39 19 40 19 40 14 38 14 38 16 40 16 40 7.6942 -114.1086 128.4708 -115.243 122.9543 5.5337 41.1744 -80.1799 160.3182 164.4458 43.0914 -76.4104 -76.0232 47.0303 164.8071 161.7046 -75.2418 42.5349 -63.2673 174.9984 58.3469 59.19 -62.5444 -179.1958 -61.484 -177.9084 60.3446 175.5691 59.1447 -62.6023 71.693 -167.8586 -49.6204 -51.5675 68.8809 -172.8809 -171.0051 -50.5567 67.6815 -66.1128 171.2342 57.6162 56.1295 -66.5235 179.8586 176.1591 53.5061 -60.1119 46.5631 -132.2898 -77.0924 104.0548 164.6269 -14.2259 -73.7976 163.4181 46.9339 162.6802 39.8959 -76.5883 44.3402 -78.444 165.0718 -48.503 132.9144 74.7793 -103.8032 -164.7086 16.7089 59.8303 -119.6988 -63.2987 117.1723 176.3048 -3.2242 4.2784 -175.7604 126.748 -53.2908 -119.4456 60.5156 2.8406 -178.5347 -178.2622 0.3625 178.7998 -1.3087 -0.0102 179.8812 178.1308 -1.7613 -0.4015 179.7065 -66.9599 168.034 52.1873 55.6314 -69.3748 174.7786 172.0285 47.0224 -68.8243 0.7773 -179.183 -179.7021 0.3377 179.2842 -0.8099 -0.2559 179.6501 179.8526 0.0243 -0.1836 179.9882 -0.299 179.7691 179.8089 -0.123 0.0923 -179.863 179.985 0.0296 0.0102 179.9518 -179.8959 0.0456 -0.0593 -179.9575 179.7696 -0.1286 0.2597 -179.7851 -179.8086 0.1466 0.1469 -179.9549 -179.7946 0.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14578 LenP2D= 46384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00282 0.00363 0.00445 0.00494 0.00537 0.00736 0.01108 0.01207 0.01264 0.01465 0.01535 0.01571 0.01978 0.01998 0.02054 0.02075 0.02090 0.02096 0.02101 0.02104 0.02116 0.02123 0.02127 0.02129 0.02136 0.02146 0.03448 0.03680 0.03868 0.04176 0.04350 0.04767 0.04838 0.04988 0.05286 0.05371 0.05552 0.05696 0.05913 0.06844 0.06872 0.06947 0.07210 0.07304 0.08225 0.08439 0.09000 0.09765 0.10073 0.10206 0.10373 0.12309 0.13181 0.13482 0.15152 0.15717 0.15931 0.15990 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16023 0.16044 0.16056 0.16118 0.16280 0.16829 0.18388 0.18679 0.20722 0.21996 0.22000 0.22490 0.22637 0.22894 0.23616 0.24536 0.24621 0.24673 0.25470 0.25817 0.27886 0.28394 0.28888 0.29247 0.29632 0.30000 0.30428 0.31197 0.31513 0.31749 0.31859 0.32180 0.32242 0.32303 0.32545 0.32716 0.32962 0.33160 0.33330 0.33437 0.33530 0.33573 0.33628 0.33740 0.34697 0.34874 0.34911 0.35001 0.35023 0.35038 0.35080 0.35130 0.35183 0.35743 0.38193 0.40222 0.41198 0.41781 0.43022 0.43791 0.44098 0.45497 0.45778 0.45884 0.45996 0.46523 0.48944 RFO step: Lambda=-5.84270146D-09. 1 2 0.00017628 0.00000002 0.00000014 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 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 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 2.81892 2.80923 1.94317 2.81153 2.79222 2.79387 2.95226 2.94446 2.87448 2.09338 2.92994 2.10235 2.87871 2.91508 2.09096 2.89864 2.09743 2.09669 2.68114 2.66695 2.66232 2.91512 2.09655 2.09361 2.69616 2.67970 2.68061 2.11952 2.08793 2.67547 2.07370 2.67507 2.07275 2.66666 2.07484 2.66690 2.07520 2.67206 2.07112 2.07097 2.67042 2.07080 2.07083 2.11744 2.08812 2.08516 2.08760 2.08862 2.11688 2.04179 1.92886 1.97812 1.97542 1.94627 1.94405 1.94325 1.94505 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-0.00001 -0.00004 -0.00005 -0.00004 -0.00005 2.81900 2.80930 1.94320 2.81149 2.79218 2.79386 2.95226 2.94446 2.87446 2.09339 2.92990 2.10233 2.87871 2.91506 2.09096 2.89865 2.09743 2.09669 2.68114 2.66695 2.66232 2.91515 2.09654 2.09361 2.69615 2.67970 2.68062 2.11954 2.08793 2.67547 2.07369 2.67506 2.07275 2.66665 2.07484 2.66689 2.07520 2.67206 2.07112 2.07096 2.67042 2.07080 2.07082 2.11745 2.08812 2.08516 2.08758 2.08862 2.11690 2.04170 1.92881 1.97795 1.97544 1.94632 1.94398 1.94325 1.94508 1.87925 1.92530 1.86181 1.90634 1.93450 1.91658 1.91444 1.94657 1.87100 1.87926 1.87504 1.98960 1.86877 1.94706 1.90214 1.87838 2.05885 1.88825 1.88327 1.88812 1.88435 1.85060 2.02627 2.16696 2.08917 2.01675 2.16812 2.09821 1.97007 1.90419 1.90241 1.93802 1.87600 1.87004 2.13040 2.07114 2.08141 2.17155 2.04385 2.06771 1.98439 1.94338 1.87002 1.90638 1.87718 1.87805 2.09749 2.09061 2.09508 2.09469 2.09239 2.09610 2.12360 2.07256 2.08702 2.12796 2.07255 2.08268 2.09345 2.09502 2.09471 2.09328 2.09527 2.09461 2.08062 2.10008 2.10248 2.08507 2.09667 2.10144 1.97233 1.91213 1.92561 1.88552 1.88322 1.88244 1.91386 1.91659 1.97683 1.88860 1.88244 1.88319 -0.24537 -2.40394 1.81729 -2.54354 1.58107 -0.48088 1.00932 -1.15748 3.05039 -2.99843 1.11796 -0.95736 -1.13218 1.03021 3.07944 2.94274 -1.17806 0.87118 -1.07543 3.10442 1.03454 1.13408 -0.96926 -3.03914 -0.98269 -3.05572 1.12094 3.07514 1.00211 -1.10442 1.48302 -2.65890 -0.60585 -0.67476 1.46650 -2.76364 -2.76507 -0.62381 1.42924 -1.00582 3.12866 1.13362 1.16318 -0.98553 -2.98057 -3.05152 1.08295 -0.91209 0.85509 -2.32919 -1.31285 1.78606 2.92930 -0.25498 -0.82271 -2.98609 1.26042 -2.97420 1.14560 -0.89107 1.26092 -0.90246 -2.93913 -0.83881 2.28699 1.35362 -1.80376 -2.85791 0.26789 1.09063 -2.02775 -1.03694 2.12787 -3.12272 0.04209 -0.11548 3.04033 2.03330 -1.09408 -2.25437 0.90144 -0.06699 3.08971 3.11527 -0.01122 -3.08550 0.05307 0.01196 -3.13266 -3.12377 0.01502 0.00134 3.14013 -0.86171 -3.04402 1.20575 1.28294 -0.89938 -2.93279 -2.96006 1.14081 -0.89260 0.03530 -3.12069 -3.12964 -0.00244 3.12022 -0.02229 0.00118 -3.14133 3.13044 -0.00946 0.00219 -3.13771 -0.00286 3.14013 -3.14142 0.00157 0.00782 -3.14115 -3.13097 0.00325 0.00045 -3.14135 -3.14022 0.00117 -0.00058 3.13998 3.13931 -0.00331 -0.00706 -3.14129 3.13314 -0.00109 -0.00076 -3.14131 3.14104 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000974 0.000176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.102696e-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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 4 5 28 12 21 22 4 6 7 23 9 24 8 10 25 11 26 27 8 13 14 12 29 30 11 15 16 31 32 17 33 18 34 19 35 20 36 18 37 38 20 39 40 41 42 43 44 45 46 1.4917 1.4866 1.0283 1.4878 1.4776 1.4785 1.5623 1.5581 1.5211 1.1078 1.5505 1.1125 1.5233 1.5426 1.1065 1.5339 1.1099 1.1095 1.4188 1.4113 1.4088 1.5426 1.1094 1.1079 1.4267 1.418 1.4185 1.1216 1.1049 1.4158 1.0974 1.4156 1.0969 1.4111 1.098 1.4113 1.0981 1.414 1.096 1.0959 1.4131 1.0958 1.0958 1.1205 1.105 1.1034 1.1047 1.1052 1.1202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 12 12 21 4 4 4 6 6 7 1 1 1 3 3 9 1 1 1 8 8 10 3 3 3 11 11 26 3 3 8 5 5 7 4 4 4 12 12 29 5 5 11 6 6 10 2 2 2 9 9 31 7 7 17 8 8 18 10 10 19 11 11 20 13 13 18 14 14 17 15 15 20 16 16 19 2 2 2 41 41 42 2 2 2 44 44 45 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 28 28 21 22 22 6 7 23 7 23 23 3 9 24 9 24 24 8 10 25 10 25 25 11 26 27 26 27 27 8 13 13 7 14 14 12 29 30 29 30 30 11 15 15 10 16 16 9 31 32 31 32 32 17 33 33 18 34 34 19 35 35 20 36 36 18 37 37 17 38 38 20 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.9862 110.5153 113.3378 113.1832 111.5128 111.3858 111.3398 111.4429 107.6748 110.3117 106.6746 109.2254 110.8376 109.816 109.6894 111.5304 107.198 107.6726 107.4325 113.9915 107.0752 111.56 108.9847 107.6231 117.9652 108.1878 107.903 108.1797 107.9665 106.0308 116.0966 124.1575 119.7012 115.552 124.2234 120.2184 112.8762 109.1026 109.0007 111.041 107.4862 107.1447 122.0616 118.669 119.2561 124.4202 117.1039 118.471 113.6946 111.3461 107.1425 109.2309 107.5557 107.6059 120.1772 119.7833 120.0393 120.0167 119.8852 120.098 121.673 118.7497 119.5773 121.9229 118.7489 119.3281 119.9459 120.036 120.0181 119.9359 120.0505 120.0123 119.2109 120.326 120.4632 119.466 120.1301 120.4039 113.0083 109.556 110.3295 108.0318 107.9009 107.8548 109.6576 109.81 113.2636 108.209 107.8563 107.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 28 28 28 4 4 4 28 28 28 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 6 6 6 7 7 7 23 23 23 4 4 4 7 7 7 23 23 23 4 4 6 6 23 23 1 1 1 3 3 3 24 24 24 1 1 10 10 25 25 1 1 8 8 25 25 3 3 26 26 27 27 3 3 13 13 3 3 8 8 5 5 7 7 4 4 4 29 29 29 30 30 30 5 5 15 15 5 5 11 11 6 6 10 10 7 7 33 33 8 8 34 34 10 10 35 35 11 11 36 36 13 13 37 37 15 15 39 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 3 9 24 3 9 24 8 10 25 8 10 25 9 31 32 9 31 32 41 42 43 41 42 43 44 45 46 44 45 46 1 9 24 1 9 24 1 9 24 11 26 27 11 26 27 11 26 27 8 13 8 13 8 13 12 29 30 12 29 30 12 29 30 7 14 7 14 7 14 11 15 11 15 11 15 10 16 10 16 10 16 5 14 5 14 17 33 17 33 18 34 18 34 2 31 32 2 31 32 2 31 32 6 16 6 16 19 35 19 35 20 36 20 36 18 37 18 37 17 38 17 38 20 39 20 39 19 40 19 40 14 38 14 38 16 40 16 -14.0494 -137.7288 104.1287 -145.7476 90.5731 -27.5695 57.8216 -66.3266 174.7676 -171.7854 64.0664 -54.8393 -64.8771 59.0199 176.4322 168.597 -67.5059 49.9063 -61.6269 177.8606 59.2669 64.9663 -55.5463 -174.14 -56.3008 -175.0758 64.2296 176.1962 57.4213 -63.2734 84.9631 -152.3468 -34.7184 -38.6677 84.0225 -158.3492 -158.4334 -35.7432 81.8851 -57.6213 179.2678 64.9622 66.6503 -56.4605 -170.7662 -174.8339 62.0552 -52.2504 48.9947 -133.451 -75.2176 102.3367 167.8387 -14.607 -47.1345 -171.0881 72.2197 -170.4078 65.6386 -51.0536 72.2504 -51.7032 -168.3954 -48.0557 131.0383 77.5572 -103.3487 -163.745 15.349 62.4814 -116.1825 -59.4181 121.9181 -178.9249 2.4112 -6.63 174.1879 116.4849 -62.6972 -129.1813 51.6366 -3.8391 177.0278 178.4908 -0.6423 -176.786 3.0393 0.6853 -179.4893 -178.978 0.8611 0.0761 179.9152 -49.3652 -174.4015 69.0885 73.5149 -51.5214 -168.0314 -169.5914 65.3723 -51.1377 2.0359 -178.7923 -179.3078 -0.136 178.7673 -1.2837 0.0652 -179.9858 179.3553 -0.5477 0.1228 -179.7801 -0.1642 179.9154 -179.9891 0.0905 0.4477 -179.9747 -179.391 0.1866 0.0249 -179.9871 -179.9237 0.0644 -0.0338 179.9067 179.8686 -0.1909 -0.4042 -179.982 179.5162 -0.0616 -0.041 -179.9814 179.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:21,22,20,19,17,18,16,15,13,14,9,12,6,11,10,7,8,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:46NNCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5s7;s4;s5;s6s10;s2s9;s7;s8;s10;s11;s13;s14s17;s15;s16s19;s2;s2;s3;s4;s5;s6;s6;s1;s9;s9;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.893709 0.000000 2.547887 4.307665 0.000000 1.498696 3.067335 1.558101 0.000000 1.496194 5.329889 2.753447 2.530790 0.000000 3.172872 5.215283 1.541278 2.565104 3.086432 0.000000 2.906991 5.321815 1.507254 2.499711 2.488191 2.513079 0.000000 2.487368 5.754114 2.476605 2.861898 1.513988 3.170571 1.409687 0.000000 2.459405 2.496342 2.544799 1.546386 3.526720 3.911525 3.055585 3.492498 0.000000 2.499527 6.091702 3.067316 3.237725 1.524113 2.587563 3.100895 2.463345 4.585485 0.000000 3.108702 6.018560 2.623198 3.220186 2.564482 1.507781 3.087277 3.081606 4.696467 1.405745 0.000000 3.092020 1.502107 3.899078 2.553312 4.450148 5.063817 4.537563 4.762270 1.537176 5.511827 5.720063 0.000000 4.246039 6.187312 2.560086 3.691130 3.785106 3.502292 1.395410 2.430477 3.866075 4.349804 4.221581 5.395477 0.000000 3.672446 6.911127 3.775501 4.179972 2.557924 4.442363 2.432201 1.394701 4.539804 3.443289 4.215792 5.763049 2.812856 0.000000 3.558893 7.237548 4.470025 4.543186 2.510839 3.853006 4.379209 3.507796 5.852216 1.403775 2.431418 6.639729 5.537600 4.120066 0.000000 4.413139 7.123831 3.881545 4.527374 3.841562 2.475305 4.372488 4.378542 6.035254 2.422362 1.409724 6.989231 5.351712 5.365096 2.782132 0.000000 5.030181 7.279499 3.828019 4.785383 4.303756 4.680939 2.415604 2.791934 4.834570 4.963717 5.102632 6.299219 1.401197 2.427220 5.936456 6.178772 0.000000 4.800620 7.595075 4.298908 4.980805 3.828901 5.062708 2.794280 2.414484 5.116157 4.598047 5.101721 6.457669 2.427685 1.401353 5.334713 6.186348 1.396788 0.000000 4.739741 8.172073 5.302030 5.541901 3.808355 4.323633 5.358106 4.686242 6.964560 2.434043 2.819484 7.752185 6.433802 5.288530 1.394510 2.417930 6.877010 6.375722 0.000000 5.084919 8.118246 5.060438 5.531989 4.327755 3.779508 5.352673 5.038736 7.039425 2.804713 2.440888 7.901842 6.351936 5.821084 2.413659 1.393802 6.981685 6.749931 1.399073 0.000000 5.055959 1.493776 4.833147 3.948999 6.382461 5.833956 5.827505 6.524270 3.112958 7.138380 6.892695 2.471074 6.414005 7.631078 8.386468 7.979827 7.542029 8.084157 9.290941 9.105689 0.000000 4.725818 1.494460 5.622621 4.247804 6.220824 6.378041 6.629200 6.875128 3.796560 6.949238 6.988291 2.459287 7.583546 8.002838 7.930302 8.004174 8.623037 8.808234 8.832001 8.862064 2.447673 0.000000 3.480205 4.212132 1.119077 2.177896 3.848338 2.153812 2.162319 3.402748 2.681034 4.156020 3.527489 4.016345 2.680065 4.576908 5.553522 4.626075 4.067837 4.835728 6.301351 5.909599 4.388538 5.636977 0.000000 2.149599 2.602356 2.189057 1.122463 3.322317 2.715152 3.460171 3.883644 2.176647 3.691358 3.429203 2.662787 4.613048 5.239615 4.917838 4.533315 5.801464 6.059832 5.738218 5.573165 3.561266 3.671749 2.547003 0.000000 2.093358 5.906708 3.843702 3.419657 1.124575 4.188653 3.416998 2.172943 4.186263 2.184185 3.480325 4.888815 4.590982 2.681981 2.579248 4.605229 4.845941 4.073156 3.973021 4.804228 7.055993 6.624477 4.915409 4.181735 0.000000 4.188254 6.071568 2.156266 3.504279 3.901563 1.114030 2.785923 3.646563 4.674589 3.313420 2.131997 5.941689 3.369539 4.735633 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2.789731 5.469386 3.979939 7.136283 7.343259 5.977546 4.851652 3.195616 4.404079 2.616057 3.773031 7.540609 8.935691 8.437896 8.162140 9.525188 10.114944 9.760167 9.636403 0.000000 4.832545 2.120670 5.572335 4.266133 6.178875 5.985224 6.801211 7.089643 4.048196 6.425987 6.312710 3.423604 7.901224 8.389811 7.194063 6.999383 9.092230 9.309811 7.805835 7.714908 1.104984 2.655772 5.660181 3.518626 6.697107 7.003612 5.436741 4.301099 3.912790 5.108647 3.775248 4.210524 7.975170 8.814686 7.555059 7.226556 9.975828 10.326214 8.562248 8.413750 1.800841 0.000000 4.110418 2.129232 4.166608 3.087350 5.432323 4.747521 5.462860 6.031786 2.726580 5.754533 5.439895 2.735094 6.418469 7.363049 6.801835 6.279467 7.689116 8.102589 7.490808 7.255381 1.103422 3.399983 4.040443 2.444131 6.167660 5.666353 4.211038 3.960184 2.291642 3.786625 3.111971 3.740577 6.357343 7.968848 7.292247 6.407760 8.498644 9.155510 8.401613 8.024302 1.798087 1.784992 0.000000 3.874116 2.122514 5.921925 4.382774 5.137166 6.751873 6.436296 6.114222 4.050747 6.013267 6.680241 2.671983 7.561230 7.011700 6.541010 7.709872 8.308733 8.066335 7.595720 8.129999 3.396801 1.104711 6.412202 4.399971 5.077725 7.799945 6.805126 3.191358 4.756187 4.619657 3.139033 2.322654 8.033734 7.090129 6.362124 8.384333 9.250647 8.862009 8.182121 9.052634 3.805432 3.655703 4.230773 0.000000 4.707714 2.124846 6.405398 4.861997 6.016512 6.980510 7.262814 7.118673 4.642470 6.535763 6.934995 3.408589 8.453997 8.206598 7.026152 7.743903 9.394143 9.285525 7.831092 8.165173 2.674752 1.105249 6.790257 4.460804 6.135974 8.072887 6.754005 3.902909 5.028565 5.493303 3.811969 3.592585 8.793579 8.364042 7.031791 8.273405 10.348494 10.173306 8.405987 8.955531 3.129318 2.409248 3.661983 1.790261 0.000000 5.025691 2.179204 6.557382 5.043266 6.447813 7.476010 7.266044 7.252772 4.280489 7.289527 7.699048 2.796407 8.258465 8.238984 7.987055 8.713060 9.142095 9.135732 8.970954 9.305181 2.780021 1.120205 6.768701 4.933705 6.589224 8.499058 7.335311 4.489905 4.623977 4.915201 2.679428 3.006824 8.519319 8.482438 7.953183 9.219598 9.992414 9.982572 9.635897 10.186191 2.662314 3.084503 3.809090 1.798377 1.799308 0.000000 0.3346708 0.2328532 0.1700779 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= 258 259 259 260 260 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14681 LenP2D= 46602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 263 263 264 264 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.432064812136 -884.561018880470 -0.128954068335 -884.780590068778 -0.219571188307 -884.780930517508 -0.000340448731 -884.787619729088 -0.006689211580 -884.787817502000 -0.000197772911 -884.787878223436 -0.000060721436 -884.787881721479 -0.000003498043 -884.788052936798 -0.000171215319 -884.788053756684 -0.000000819887 -884.788053560022 0.000000196663 -884.788054043334 -0.000000483313 -884.788054060784 -0.000000017450 -884.788054061696 -0.000000000912 -884.788054061908 -0.000000000212 -884.788054061903 0.000000000005 -884.788054061897 0.000000000005 -884.788054062 17 8.807357556902e+02 -5.644385356420e+03 2.084393723743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00980701e-01 1.16817003e-01 2.64118600e-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 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 0.000143127 0.003653304 0.005261650 -0.013851625 -0.007197667 -0.010142173 -0.006401688 0.002955031 0.003471577 -0.008199434 -0.003626721 0.002816034 -0.004449372 -0.000916726 -0.012772349 -0.004310221 -0.001523575 0.013937897 -0.005324655 0.005166143 0.002327792 -0.006078931 0.005888153 -0.005509967 -0.001254012 -0.002322827 -0.001820607 -0.001649478 -0.004490395 -0.012089395 0.001389170 0.003892039 0.008301563 0.006119188 0.006273159 0.002507213 0.000029717 -0.002158622 0.002776279 0.002225148 -0.000708490 -0.003768834 0.001295878 -0.000115519 -0.004949667 -0.001431369 -0.001544340 0.001311162 0.001399657 -0.008962698 0.007076812 0.006415937 -0.006216724 -0.006439164 0.007348664 0.005125116 -0.005436200 0.007647108 0.008380674 0.003410261 0.013692907 0.009743545 0.004556687 0.012465287 0.006512003 0.009200401 0.003438586 0.002288982 -0.005851622 0.002535897 -0.007503527 -0.003293156 0.003768678 0.000168215 0.011653278 -0.001031442 0.001871697 -0.001550917 0.000072238 -0.001478307 -0.000104896 0.000512836 0.001968028 -0.003112346 -0.001607942 -0.000690312 0.001635863 0.000752094 0.002623125 0.000895379 -0.005744463 -0.002158819 0.000203434 0.000093299 -0.001067085 0.004685064 -0.003110452 -0.000285353 0.005786025 0.001514243 0.001509759 -0.005508409 -0.000768333 -0.001821287 -0.004644735 -0.001112580 0.000286741 0.005778880 0.001097348 -0.004985562 0.002158373 0.002716342 -0.004260796 -0.002170168 0.003824790 0.002752748 -0.003321230 0.003187460 0.003606822 0.001958253 -0.007223123 -0.005517066 -0.006718013 -0.001695592 0.001852013 0.001374660 -0.000447429 -0.001074657 0.000792924 0.000985141 0.000178972 -0.002227465 -0.002101567 0.001246546 0.002014134 -0.006877033 -0.007315741 -0.004460283 0.013937897 0.005041941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.796936526406 -884.797012640762 -0.000076114356 -884.797012277297 0.000000363465 -884.797045836330 -0.000033559033 -884.797046592721 -0.000000756391 -884.797046387500 0.000000205221 -884.797046889158 -0.000000501658 -884.797046901511 -0.000000012353 -884.797046902500 -0.000000000989 -884.797046902658 -0.000000000158 -884.797046902680 -0.000000000023 -884.797046903 11 8.800889957923e+02 -5.640621508169e+03 2.082907374982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.985442 -13.967535 -9.929139 -9.918263 -9.908327 -9.906150 -9.906136 -9.905996 -9.905661 -9.903084 -9.901889 -9.900959 -9.899011 -9.898376 -9.898140 -9.898032 -9.897579 -9.897294 -9.896542 -9.896289 -9.895335 -9.880656 -0.833507 -0.825190 -0.769124 -0.767115 -0.726281 -0.702624 -0.679478 -0.671957 -0.665103 -0.647718 -0.631742 -0.605610 -0.588967 -0.569058 -0.545345 -0.539989 -0.533167 -0.505123 -0.500194 -0.478332 -0.454267 -0.440564 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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 1.15933 0.83094 0.82542 0.80938 0.93759 1.12556 0.98470 0.15119 0.33283 0.18053 1.15942 0.83092 0.83297 0.73679 1.13429 0.97650 0.89231 0.34167 0.16257 0.03982 1.17428 0.81389 0.71311 0.68656 0.86876 0.87332 0.89403 0.05396 0.10436 0.16343 1.17438 0.81408 0.72795 0.58723 0.87096 0.91261 0.79239 0.02095 0.14098 0.00392 1.17430 0.81386 0.71918 0.77148 0.79781 0.88629 0.93010 0.08206 0.16579 0.26353 1.17428 0.81408 0.72101 0.68250 0.90047 0.88100 0.88616 0.18566 0.16374 0.18728 1.17436 0.81380 0.75211 0.39435 0.80600 0.89694 0.89158 0.13048 -0.08460 -0.18795 1.17437 0.81375 0.75685 0.39626 0.81807 0.87678 0.89816 0.08128 -0.07797 -0.15855 1.17431 0.81408 0.72474 0.63851 0.86454 0.90010 0.89310 0.08171 0.20594 0.18532 1.17441 0.81372 0.75298 0.42963 0.81199 0.85834 0.90623 0.08269 0.02724 -0.20942 1.17440 0.81383 0.75351 0.42948 0.81093 0.85928 0.90601 0.10428 0.00438 -0.17430 1.17436 0.81416 0.73103 0.62848 0.90428 0.78215 0.93334 0.18053 0.04926 0.18496 1.17438 0.81402 0.75004 0.56116 0.81325 0.89615 0.90781 0.22110 0.10509 0.22955 1.17437 0.81402 0.75072 0.56250 0.81467 0.89349 0.91117 0.20984 0.11576 0.22070 1.17438 0.81401 0.75195 0.55155 0.81599 0.86749 0.93133 0.19709 0.13556 0.20865 1.17438 0.81403 0.75025 0.55571 0.81680 0.86770 0.93298 0.17605 0.08468 0.19636 1.17441 0.81416 0.75379 0.53071 0.80737 0.90704 0.89009 0.17859 0.16101 0.02141 1.17441 0.81415 0.75403 0.53180 0.81306 0.89539 0.89587 0.21828 0.08489 0.05809 1.17441 0.81415 0.75337 0.53148 0.81485 0.87235 0.92049 0.19752 0.14468 0.02049 1.17441 0.81414 0.75315 0.53691 0.81542 0.87562 0.91561 0.20692 0.16763 -0.00048 1.17430 0.81435 0.73352 0.68821 0.91117 0.92995 0.83325 0.20541 0.21468 0.11843 1.17431 0.81432 0.73484 0.68108 0.88755 0.92790 0.85493 0.18138 0.21065 0.14122 0.51662 0.27390 0.51804 0.26068 0.51837 0.23643 0.51096 0.25343 0.51237 0.26563 0.50104 0.21852 0.51572 0.28453 0.51157 0.25619 0.51181 0.30084 0.51363 0.24762 0.51685 0.24489 0.51654 0.25113 0.51684 0.25767 0.51717 0.25205 0.51645 0.26085 0.51634 0.26031 0.51649 0.25860 0.51656 0.25857 0.50839 0.30212 0.51330 0.26638 0.51579 0.25368 0.51366 0.26142 0.51330 0.26764 0.50880 0.30343 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 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 -0.337460 -0.107256 -0.345688 -0.045458 -0.604397 -0.596184 0.412929 0.421001 -0.482352 0.352186 0.318195 -0.382549 -0.472565 -0.467229 -0.447998 -0.368926 -0.238580 -0.239974 -0.243785 -0.259332 -0.623273 -0.608176 0.209475 0.221280 0.245197 0.235613 0.222002 0.280439 0.199751 0.232243 0.187354 0.238748 0.238255 0.232328 0.225489 0.230774 0.222696 0.223352 0.224905 0.224872 0.189491 0.220322 0.230533 0.224920 0.219063 0.187770 0.00000 -4.74040000e-01 2.08082648e-01 2.95810013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2049 0.5289 0.7519 1.5155 -127.2810 -127.8087 -120.6700 -1.3947 -2.7617 -2.2647 -2.0278 -2.5554 4.5833 -1.3947 -2.7617 -2.2647 2.1882 -12.3427 -6.5882 48.4074 17.3041 -9.5528 29.0671 5.2604 4.8792 7.8929 -5114.5886 -3181.7247 -1103.8640 67.4127 -13.7255 56.6695 -51.1085 -25.0416 -29.5585 -1277.7285 -1012.1799 -703.7992 10.8323 -19.6344 31.4564 0 -884.7970469 6.96E-9 7.535E-6 -1.5076303,-1.8999089,3.4075392,-1.0369337,-2.0532522,-1.6837623 C01 [X(C20H24N2)] -0.47404 0.2080826 0.29581 @ -0.000028769 -0.000024296 -0.000019170 0.000003066 -0.000020907 0.000002251 0.000006328 -0.000006560 -0.000017803 -0.000003071 0.000002082 0.000031387 0.000018654 0.000018082 0.000006298 0.000002310 -0.000004621 0.000006093 -0.000000694 0.000005841 0.000002926 0.000002316 -0.000002701 -0.000008172 0.000011349 -0.000005631 0.000000792 -0.000004921 -0.000005132 0.000005522 0.000001674 -0.000002513 -0.000009049 -0.000002255 0.000024139 0.000001799 0.000005591 -0.000000917 -0.000008611 -0.000003005 0.000003951 -0.000004303 0.000000382 0.000009169 -0.000001180 0.000006452 0.000003057 -0.000003373 0.000001336 0.000001795 -0.000008447 -0.000000841 0.000001942 -0.000007600 -0.000003720 -0.000001979 -0.000004795 -0.000003048 -0.000001118 0.000005074 0.000002518 0.000006083 0.000002635 -0.000000587 0.000010318 0.000014981 0.000001882 -0.000003046 -0.000000687 0.000000945 -0.000004357 0.000000301 -0.000006169 0.000003960 -0.000002687 0.000002234 -0.000002104 -0.000002753 0.000003335 -0.000000963 -0.000001809 0.000002491 0.000011682 -0.000000091 0.000003548 -0.000001134 0.000001552 0.000003069 0.000000206 0.000000152 -0.000000537 -0.000006558 0.000005215 -0.000001991 -0.000001644 0.000004267 0.000003668 -0.000002596 -0.000006892 -0.000002996 0.000004275 -0.000005628 -0.000005210 0.000003744 -0.000000969 0.000002662 -0.000003613 -0.000000518 0.000002078 0.000000573 -0.000010556 -0.000001052 0.000004423 -0.000010564 -0.000005303 0.000003721 -0.000000265 0.000000492 -0.000001138 -0.000000864 0.000000130 -0.000008692 0.000005987 -0.000000170 -0.000003284 0.000008316 0.000002299 -0.000004216 0.000002670 -0.000004265 0.000001881 0.000012485 -0.000005721 0.000000724 0.000008457 -0.000006484 -0.000001928 0.000007625 268.2273999999999 AuxInfo=1/0/N:21,22,20,19,17,18,16,15,13,14,9,12,6,11,10,7,8,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:46NNCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5s7;s4;s5;s6s10;s2s9;s7;s8;s10;s11;s13;s14s17;s15;s16s19;s2;s2;s3;s4;s5;s6;s6;s1;s9;s9;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000216068 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,20,19,17,18,16,15,13,14,9,12,6,11,10,7,8,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:46NNCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5s7;s4;s5;s6s10;s2s9;s7;s8;s10;s11;s13;s14s17;s15;s16s19;s2;s2;s3;s4;s5;s6;s6;s1;s9;s9;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19902.inp" -scrdir="/scratch/" chk=000216068-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 000216068 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000072 0.079159 0.025506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.032899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.8281066832 268 624 268 79 79 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 46 46 46 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,20,19,17,18,16,15,13,14,9,12,6,11,10,7,8,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:46NNCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5s7;s4;s5;s6s10;s2s9;s7;s8;s10;s11;s13;s14s17;s15;s16s19;s2;s2;s3;s4;s5;s6;s6;s1;s9;s9;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.224614 0.000000 2.514730 4.501528 0.000000 1.491711 2.981145 1.562270 0.000000 1.486578 4.691289 2.746526 2.539223 0.000000 3.281732 5.317716 1.558142 2.576844 3.113267 0.000000 2.807663 5.395908 1.521111 2.547932 2.489590 2.527261 0.000000 2.426389 5.510408 2.495084 2.947062 1.523349 3.166028 1.418796 0.000000 2.489425 2.537291 2.573425 1.550460 3.740119 3.895562 3.298684 3.865341 0.000000 2.540541 5.376000 3.081018 3.168092 1.542596 2.619647 3.194867 2.535204 4.651927 0.000000 3.197595 5.608127 2.649940 3.152921 2.598423 1.533897 3.195162 3.147107 4.682221 1.426745 0.000000 2.886034 1.487800 3.952547 2.577432 4.332740 5.131703 4.571237 4.784335 1.542617 5.339812 5.627080 0.000000 4.139755 6.492570 2.591554 3.759687 3.802806 3.517925 1.411287 2.447229 4.139979 4.482528 4.366144 5.483658 0.000000 3.627887 6.682898 3.806936 4.301144 2.592202 4.422116 2.451500 1.408840 5.026341 3.534997 4.285763 5.839171 2.827168 0.000000 3.588540 6.238288 4.497846 4.450500 2.547407 3.896566 4.519033 3.628020 5.902312 1.418034 2.454369 6.377275 5.741606 4.291094 0.000000 4.504740 6.631792 3.926727 4.433766 3.880811 2.519464 4.522550 4.471007 5.955024 2.444873 1.418518 6.850114 5.566584 5.470787 2.796005 0.000000 4.945485 7.518982 3.875742 4.899227 4.346380 4.685140 2.450513 2.826007 5.245664 5.118593 5.250780 6.429801 1.415799 2.449695 6.185148 6.401349 0.000000 4.741190 7.603710 4.348604 5.118002 3.875496 5.052549 2.831066 2.446231 5.621488 4.731688 5.215870 6.586794 2.450005 1.415584 5.564252 6.357664 1.413995 0.000000 4.800654 7.176068 5.355040 5.438990 3.863789 4.387636 5.543256 4.832460 6.956716 2.470527 2.856588 7.480678 6.702547 5.485925 1.411137 2.439382 7.191155 6.653456 0.000000 5.174660 7.351036 5.121068 5.430382 4.386968 3.843231 5.542787 5.175338 6.977781 2.845470 2.474059 7.687642 6.625632 5.991252 2.436100 1.411262 7.284352 7.001787 1.413124 0.000000 4.273813 1.477577 4.888217 3.575284 5.694533 5.546019 6.049233 6.429893 3.073102 6.141666 6.049321 2.475406 7.061245 7.702479 7.068309 6.915939 8.242909 8.526782 7.824046 7.753776 0.000000 4.148371 1.478454 5.846412 4.291089 5.536485 6.638543 6.586640 6.481149 3.836443 6.280665 6.725551 2.452067 7.696847 7.518624 6.919213 7.699877 8.594149 8.516960 7.873961 8.231059 2.441766 0.000000 3.419911 4.768125 1.107771 2.172265 3.827988 2.155343 2.156538 3.409300 2.610021 4.160018 3.544128 4.129740 2.695735 4.599033 5.571894 4.668276 4.102975 4.876467 6.347497 5.965940 4.894278 6.192998 0.000000 2.140365 2.756278 2.169372 1.112515 3.160181 2.596734 3.452588 3.840458 2.165387 3.347562 3.086219 2.900794 4.667755 5.233727 4.507754 4.130049 5.873514 6.107898 5.283316 5.123328 3.030280 4.112468 2.624653 0.000000 2.097663 5.092882 3.827058 3.446457 1.106488 4.190590 3.395753 2.154434 4.468163 2.153471 3.473733 4.768075 4.581929 2.694478 2.565364 4.597619 4.862044 4.095562 3.976284 4.811802 6.265134 5.674342 4.887716 4.041152 0.000000 4.215702 6.351724 2.176998 3.523366 3.826740 1.109912 2.720703 3.511390 4.694315 3.289730 2.155713 6.046451 3.312600 4.551723 4.469101 2.804996 4.403897 4.924343 4.822738 4.138195 6.530145 7.697475 2.475581 3.651891 4.870147 0.000000 3.792155 5.158744 2.172953 2.832214 3.934941 1.109521 3.466174 4.178923 4.021297 3.356350 2.152628 5.190862 4.396830 5.486910 4.517379 2.723371 5.659775 6.116219 4.821678 4.082762 5.104708 6.522022 2.405079 2.436192 4.994187 1.772877 0.000000 1.028281 2.786787 3.343869 2.087509 2.116225 3.877555 3.814574 3.353198 2.955783 2.840777 3.568940 2.893146 5.162639 4.478124 3.591976 4.698005 5.959924 5.677263 4.727863 5.193469 3.924546 3.496639 4.203089 2.279328 2.404829 4.902794 4.198166 0.000000 3.439207 2.928029 2.852843 2.181896 4.622853 4.046773 3.826418 4.661557 1.109445 5.327342 5.079700 2.199882 4.486991 5.855503 6.625376 6.238990 5.722873 6.312705 7.550279 7.380467 2.907527 4.310181 2.473706 2.431772 5.451279 4.755289 3.932733 3.852993 0.000000 2.830222 3.452861 2.732805 2.179419 3.828918 4.249488 2.954392 3.565624 1.107891 4.951761 5.081982 2.152708 3.519686 4.515587 6.229043 6.437391 4.483775 4.912196 7.377397 7.465571 4.097662 4.579479 2.711205 3.074715 4.491774 4.874313 4.588734 3.514348 1.784084 0.000000 3.956742 2.164803 4.754620 3.535174 5.364137 6.024077 5.318850 5.650938 2.185735 6.422347 6.657275 1.121602 6.034617 6.614841 7.486381 7.884861 6.950359 7.212266 8.596402 8.773213 2.759469 2.797977 4.725791 3.854614 5.778764 6.869666 6.033828 4.004313 2.483330 2.518971 0.000000 2.607029 2.098420 4.215772 2.866994 3.939207 5.414417 4.516120 4.427801 2.151431 5.139750 5.696523 1.104885 5.454833 5.314749 6.060292 6.973179 6.201029 6.142468 7.277233 7.677888 3.399834 2.585539 4.597986 3.396848 4.146536 6.320646 5.662964 2.595943 3.080280 2.389170 1.796782 0.000000 4.792554 6.741448 2.827663 4.090108 4.665143 3.727505 2.175876 3.441712 4.273815 5.229291 4.862130 5.725194 1.097352 3.924517 6.551393 5.975800 2.182692 3.444630 7.415645 7.163869 7.102947 8.034463 2.484934 4.888683 5.533589 3.391612 4.410495 5.787717 4.349524 3.682901 6.150761 5.883130 0.000000 3.985885 7.061227 4.668914 4.945886 2.829054 5.161904 3.444594 2.174360 5.715519 3.721704 4.733671 6.315752 3.924004 1.096853 4.132257 5.817393 3.444289 2.182716 5.353809 6.092477 8.199100 7.725776 5.551960 5.816615 2.493253 5.368208 6.211762 4.664061 6.635367 5.267734 7.128980 5.647403 5.021345 0.000000 3.768842 6.415380 5.133230 4.908869 2.714603 4.785259 4.963246 3.835956 6.229557 2.171189 3.443844 6.513806 6.160821 4.256841 1.097959 3.893953 6.433992 5.609256 2.174018 3.431132 7.417982 6.901117 6.237047 5.083387 2.261340 5.382404 5.454909 3.680651 7.075246 6.478518 7.605595 6.022657 7.068107 3.837642 0.000000 5.243816 7.090909 4.221127 4.888279 4.765622 2.676039 4.974836 5.191522 6.325348 3.437340 2.171771 7.327283 5.872801 6.223156 3.894152 1.098149 6.805951 6.957537 3.431958 2.171586 7.163009 8.251455 4.738099 4.480350 5.580185 2.718947 2.569531 5.474307 6.424766 6.839327 8.300020 7.589743 6.095938 6.685839 4.992099 0.000000 5.995838 8.423748 4.768076 5.851118 5.442030 5.557932 3.442833 3.921992 6.056042 6.178914 6.224153 7.264302 2.181530 3.443199 7.232062 7.310663 1.095990 2.179713 8.187634 8.221075 9.085178 9.512052 4.812109 6.815709 5.941541 5.143416 6.480713 7.016008 6.427183 5.220038 7.676041 7.073257 2.513718 4.350432 7.486867 7.626763 0.000000 5.695467 8.558053 5.444127 6.174783 4.768819 6.102375 3.926974 3.438996 6.628052 5.604405 6.171440 7.510311 3.443384 2.181424 6.272655 7.242163 2.179582 1.095908 7.335774 7.772426 9.539277 9.388397 5.957137 7.172202 4.807525 5.921921 7.179066 6.586838 7.342790 5.865202 8.094178 6.982446 4.350434 2.514426 6.198012 7.865324 2.510447 0.000000 5.678301 7.965851 6.425917 6.435134 4.727576 5.483311 6.549351 5.726657 7.926452 3.460181 3.952381 8.339057 7.690195 6.234154 2.180297 3.437160 8.078103 7.421864 1.095820 2.183552 8.657215 8.525340 7.432539 6.266875 4.638680 5.894212 5.893497 5.506140 8.559546 8.346526 9.460131 8.066640 8.445251 5.943406 2.506404 4.342466 9.064981 8.006674 0.000000 6.237602 8.245885 6.076201 6.422396 5.482775 4.697723 6.549106 6.239161 7.959727 3.941253 3.461475 8.668846 7.570785 7.016216 3.434375 2.178325 8.226429 7.974086 2.182932 1.095835 8.543621 9.107734 6.845344 6.025168 5.884819 4.877768 4.794458 6.210268 8.291153 8.485725 9.745883 8.704792 8.048385 7.101223 4.343283 2.499238 9.119472 8.711842 2.523280 0.000000 5.125718 2.175546 5.620802 4.377614 6.582537 6.420154 6.717509 7.184710 3.525362 7.149283 7.051567 2.801752 7.591794 8.402616 8.121005 7.957969 8.759170 9.123754 8.918728 8.842992 1.120500 2.789731 5.469386 3.979940 7.136282 7.343259 5.977546 4.851651 3.195617 4.404078 2.616057 3.773031 7.540609 8.935691 8.437896 8.162140 9.525188 10.114944 9.760168 9.636404 0.000000 4.832545 2.120670 5.572336 4.266133 6.178876 5.985224 6.801211 7.089643 4.048196 6.425987 6.312710 3.423604 7.901224 8.389811 7.194063 6.999383 9.092230 9.309811 7.805835 7.714909 1.104984 2.655772 5.660181 3.518626 6.697107 7.003612 5.436741 4.301098 3.912790 5.108647 3.775248 4.210523 7.975170 8.814685 7.555059 7.226556 9.975828 10.326214 8.562248 8.413751 1.800841 0.000000 4.110419 2.129232 4.166609 3.087350 5.432323 4.747521 5.462860 6.031787 2.726580 5.754534 5.439895 2.735094 6.418469 7.363050 6.801836 6.279468 7.689116 8.102589 7.490808 7.255381 1.103422 3.399984 4.040443 2.444131 6.167660 5.666353 4.211038 3.960184 2.291642 3.786625 3.111971 3.740578 6.357343 7.968849 7.292247 6.407760 8.498644 9.155510 8.401613 8.024302 1.798087 1.784992 0.000000 3.874116 2.122513 5.921924 4.382775 5.137165 6.751872 6.436296 6.114223 4.050746 6.013267 6.680241 2.671982 7.561230 7.011700 6.541010 7.709872 8.308734 8.066335 7.595720 8.129999 3.396800 1.104710 6.412202 4.399971 5.077725 7.799945 6.805125 3.191358 4.756187 4.619658 3.139034 2.322653 8.033734 7.090129 6.362124 8.384332 9.250647 8.862009 8.182120 9.052634 3.805431 3.655703 4.230772 0.000000 4.707714 2.124847 6.405398 4.861998 6.016513 6.980511 7.262814 7.118674 4.642470 6.535763 6.934996 3.408590 8.453997 8.206599 7.026153 7.743904 9.394144 9.285525 7.831092 8.165173 2.674753 1.105250 6.790257 4.460804 6.135974 8.072888 6.754006 3.902909 5.028566 5.493303 3.811969 3.592585 8.793579 8.364043 7.031791 8.273405 10.348494 10.173306 8.405987 8.955532 3.129318 2.409249 3.661983 1.790261 0.000000 5.025692 2.179205 6.557382 5.043267 6.447813 7.476010 7.266044 7.252772 4.280490 7.289528 7.699048 2.796407 8.258466 8.238985 7.987055 8.713060 9.142096 9.135732 8.970954 9.305181 2.780021 1.120205 6.768702 4.933705 6.589224 8.499059 7.335311 4.489905 4.623977 4.915201 2.679429 3.006824 8.519320 8.482438 7.953184 9.219599 9.992414 9.982573 9.635897 10.186192 2.662314 3.084504 3.809090 1.798377 1.799309 0.000000 C20H24N2 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,20,19,17,18,16,15,13,14,9,12,6,11,10,7,8,3,4,5,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:46NNCCCCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s3;s3;s5s7;s4;s5;s6s10;s2s9;s7;s8;s10;s11;s13;s14s17;s15;s16s19;s2;s2;s3;s4;s5;s6;s6;s1;s9;s9;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3346708 0.2328532 0.1700779 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= 16290 NPrTT= 82344 LenC2= 14681 LenP2D= 46602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.11D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 264 264 264 264 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.459243076833 -884.577516434034 -0.118273357201 -884.786195012155 -0.208678578121 -884.788923861757 -0.002728849602 -884.796654265771 -0.007730404014 -884.796995209489 -0.000340943718 -884.797057589059 -0.000062379570 -884.797062260612 -0.000004671553 -884.797081275199 -0.000019014587 -884.797082080661 -0.000000805462 -884.797081987510 0.000000093150 -884.797082409746 -0.000000422236 -884.797082427715 -0.000000017968 -884.797082429115 -0.000000001400 -884.797082429352 -0.000000000237 -884.797082429364 -0.000000000013 -884.797082429 16 8.800888777542e+02 -5.640621128139e+03 2.082907061272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420949. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.78D+02 9.58D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 7.63D+01 1.50D+00. 138 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.51D-01 4.84D-02. 138 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 5.73D-05 5.18D-04. 74 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.58D-08 1.17D-05. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.24D-12 8.53D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.61D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.458 2.459 245.452 -12.746 -5.823 205.185 314.400 7.759 420.743 -36.121 -20.314 433.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5636.500S 2017-11-23T02:39:17.000+01:00 -13.98545 -13.96756 -9.92914 -9.91827 -9.90831 -9.90615 -9.90614 -9.90600 -9.90566 -9.90308 -9.90189 -9.90098 -9.89900 -9.89838 -9.89814 -9.89804 -9.89757 -9.89730 -9.89655 -9.89628 -9.89533 -9.88067 -0.83351 -0.82519 -0.76912 -0.76712 -0.72628 -0.70263 -0.67948 -0.67196 -0.66510 -0.64772 -0.63174 -0.60561 -0.58897 -0.56906 -0.54535 -0.53999 -0.53316 -0.50512 -0.50020 -0.47833 -0.45427 -0.44056 -0.43957 -0.42457 -0.41034 -0.40749 -0.40147 -0.39670 -0.39562 -0.39011 -0.38129 -0.36821 -0.36573 -0.36112 -0.35822 -0.34892 -0.34502 -0.33918 -0.33442 -0.32407 -0.32039 -0.31755 -0.31191 -0.31161 -0.30281 -0.29305 -0.28833 -0.28097 -0.27929 -0.27316 -0.26814 -0.22088 -0.21459 -0.21041 -0.20180 -0.15891 -0.15586 -0.03657 -0.03376 -0.02595 -0.01850 0.06797 0.08693 0.08973 0.09531 0.10102 0.10347 0.10863 0.10970 0.11010 0.11490 0.11880 0.12603 0.13068 0.13530 0.13678 0.14056 0.14251 0.14870 0.14983 0.15827 0.15952 0.16459 0.16833 0.17267 0.17722 0.18180 0.18582 0.19381 0.19644 0.20103 0.20394 0.20733 0.20964 0.21829 0.22314 0.22418 0.22972 0.23897 0.24293 0.25189 0.25545 0.26319 0.26881 0.27500 0.28035 0.28352 0.28660 0.29591 0.30054 0.30336 0.31510 0.31801 0.32327 0.33054 0.33511 0.34472 0.34721 0.34952 0.35058 0.36004 0.36737 0.36944 0.37204 0.37476 0.37696 0.38355 0.39092 0.39212 0.39461 0.39959 0.40239 0.40756 0.41362 0.42197 0.42708 0.43145 0.43462 0.43923 0.44227 0.45763 0.46194 0.46635 0.47598 0.48675 0.49348 0.50224 0.50680 0.52221 0.53246 0.54013 0.54389 0.55143 0.56675 0.57889 0.59340 0.60376 0.61453 0.62055 0.62768 0.63184 0.63621 0.65966 0.66735 0.68679 0.69529 0.71115 0.71940 0.73491 0.74099 0.76287 0.76961 0.78910 0.81846 0.82622 0.85063 0.85382 0.86896 0.90633 0.91801 0.92448 0.92845 0.93560 0.94443 0.95144 0.96053 0.96876 0.99409 1.00677 1.01045 1.01773 1.03121 1.03803 1.05542 1.06299 1.07634 1.08512 1.09547 1.11089 1.12437 1.12905 1.14332 1.14998 1.15128 1.16085 1.17044 1.18327 1.20802 1.22570 1.24172 1.25822 1.27609 1.29853 1.30498 1.32413 1.33000 1.36041 1.38886 1.43867 1.48086 1.49031 1.52299 1.60180 1.75818 22.31023 22.40576 22.51701 22.53876 22.57341 22.58047 22.59080 22.59678 22.59992 22.63134 22.66246 22.67890 22.69907 22.70472 22.70901 22.72294 22.73010 22.76418 22.80551 22.82223 31.53690 31.57809 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 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 -0.337293 -0.107128 -0.345264 -0.046063 -0.604172 -0.596298 0.412929 0.420646 -0.482468 0.351982 0.318388 -0.382267 -0.472552 -0.467239 -0.447950 -0.368919 -0.238557 -0.239954 -0.243824 -0.259342 -0.623457 -0.608208 0.209454 0.221386 0.245151 0.235600 0.221960 0.280495 0.199792 0.232287 0.187309 0.238666 0.238292 0.232368 0.225511 0.230754 0.222687 0.223352 0.224903 0.224859 0.189506 0.220368 0.230571 0.224908 0.219075 0.187755 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 N N C C C C C C C C C C C C C C C C C C C C -0.056798 -0.107128 -0.135810 0.175323 -0.359021 -0.138739 0.412929 0.420646 -0.050389 0.351982 0.318388 0.043708 -0.234260 -0.234871 -0.222438 -0.138165 -0.015870 -0.016602 -0.018922 -0.034482 0.016988 0.023529 0.00000 -4.90865775e-01 1.64916344e-01 2.95906810e-01 2.08458483e+02 2.45898792e+00 2.45451952e+02 -1.27461772e+01 -5.82309179e+00 2.05184831e+02 -8.6787 -0.0005 -0.0002 0.0007 9.2856 9.9453 20.5422 35.2481 53.3289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3855 35.0441 53.3154 68.9819 85.6467 113.8886 130.5559 147.9553 182.7807 205.7764 228.9351 248.5378 265.2936 281.7482 294.6009 316.7067 323.3742 341.2712 356.3967 387.0571 413.0636 428.6555 444.2505 465.8516 477.3952 500.9029 536.9615 562.2315 578.2221 604.4958 610.7393 654.4876 674.9931 705.8909 723.5142 732.4437 755.6731 763.2748 768.9344 786.3752 799.5111 809.6386 853.4842 871.2163 884.7477 901.6041 913.0982 938.2404 947.6684 948.9719 966.1920 982.9177 984.1625 997.8477 1027.9284 1029.7598 1031.9411 1036.8728 1051.0517 1055.1263 1084.3471 1099.1042 1102.2914 1114.5112 1131.2118 1144.0702 1163.8319 1170.4762 1172.3595 1179.0257 1186.3977 1198.0533 1206.3083 1213.8950 1222.9569 1232.2083 1239.4822 1245.6608 1265.3415 1270.4855 1277.8926 1315.1396 1317.3542 1335.9423 1349.9218 1356.8862 1361.2585 1371.6296 1383.7783 1395.4587 1416.0105 1418.7602 1433.5732 1437.9161 1443.5428 1448.2271 1452.1008 1460.5770 1466.0970 1475.5963 1476.7381 1483.5854 1486.6332 1487.7316 1586.7950 1600.1634 1606.7519 1617.6970 2839.2997 2847.1552 2864.3641 2931.2701 2953.7459 2969.5616 2996.3524 3001.8441 3005.9004 3015.8419 3023.5907 3026.9989 3044.8647 3075.0413 3081.9660 3104.4832 3108.3166 3111.8280 3118.8948 3133.0765 3135.6539 3156.4317 3157.6935 3454.9881 3.7410 4.0258 4.4430 2.7692 3.5472 3.8463 3.6631 3.5590 3.4237 1.7346 1.1454 1.8422 2.4280 2.8719 2.4116 3.9114 3.5428 4.1050 2.1763 2.8052 2.1049 4.6020 2.9634 3.0319 3.6730 3.9329 4.9371 3.0482 3.2162 3.4113 4.6009 2.8039 4.3139 3.5693 2.5414 2.4430 2.0433 2.1428 1.7386 2.2790 3.1530 3.2482 3.2162 1.5050 1.5840 2.9865 2.2867 1.5828 1.4403 2.2399 1.9776 1.3329 1.3217 3.1453 2.4754 2.2131 1.5800 2.1380 2.2287 2.1105 1.3897 2.0102 2.0485 1.7178 1.8918 2.2193 1.7706 1.1089 1.1110 2.1275 2.2248 1.4793 1.4420 1.4752 1.4775 1.7981 1.3308 1.6221 2.1151 1.6217 1.4758 1.3422 1.5259 1.4770 1.4866 1.3934 1.5248 1.4582 3.9578 4.1510 1.1466 1.3778 2.2012 1.1668 1.2353 2.0208 1.0788 1.0572 1.0812 1.0795 1.0514 2.3391 1.1133 2.4111 6.5342 6.8192 6.2513 6.8385 1.0697 1.0570 1.0580 1.0833 1.0602 1.0613 1.0851 1.0990 1.0862 1.0726 1.0770 1.0895 1.0928 1.1011 1.1004 1.0868 1.0891 1.0867 1.0887 1.0917 1.0932 1.1004 1.1003 1.0751 0.0009 0.0029 0.0074 0.0078 0.0153 0.0294 0.0368 0.0459 0.0674 0.0433 0.0354 0.0670 0.1007 0.1343 0.1233 0.2312 0.2183 0.2817 0.1629 0.2476 0.2116 0.4982 0.3446 0.3877 0.4932 0.5814 0.8387 0.5677 0.6336 0.7344 1.0111 0.7076 1.1580 1.0479 0.7838 0.7722 0.6875 0.7355 0.6057 0.8303 1.1875 1.2545 1.3804 0.6730 0.7305 1.4304 1.1233 0.8209 0.7621 1.1885 1.0877 0.7587 0.7543 1.8452 1.5411 1.3827 0.9913 1.3543 1.4506 1.3843 0.9628 1.4308 1.4665 1.2572 1.4263 1.7115 1.4130 0.8951 0.8997 1.7425 1.8450 1.2510 1.2364 1.2807 1.3020 1.6085 1.2046 1.4830 1.9952 1.5423 1.4200 1.3678 1.5602 1.5532 1.5961 1.5115 1.6647 1.6164 4.4652 4.7625 1.3545 1.6340 2.6653 1.4213 1.5166 2.4972 1.3402 1.3288 1.3692 1.3848 1.3509 3.0334 1.4497 3.1442 9.6935 10.2876 9.5086 10.5440 5.0810 5.0482 5.1146 5.4841 5.4498 5.5140 5.7400 5.8348 5.7826 5.7477 5.8009 5.8817 5.9692 6.1344 6.1585 6.1712 6.1994 6.2002 6.2396 6.3141 6.3328 6.4593 6.4637 7.5615 0.3615 0.0984 0.1573 0.1760 0.5455 0.0969 0.2099 1.1047 0.8450 0.2979 0.2553 2.9706 0.2086 2.1342 2.0686 7.6945 10.0103 0.6699 6.9421 1.1463 1.2584 5.6574 6.1136 5.1533 0.8229 12.9578 2.4311 30.5760 12.5592 3.3915 12.9426 79.7137 1.3561 39.7837 8.5951 21.0527 22.7223 28.5247 33.5903 26.7105 0.6499 3.6630 2.6465 0.0448 0.0310 9.7788 0.4263 3.5556 0.5805 14.5640 27.3311 0.4156 0.0171 10.5829 5.4089 2.8244 14.8529 5.2324 16.4878 8.6192 2.8432 5.4586 0.3894 8.0943 25.8514 15.5095 11.7772 0.2440 0.1791 5.9357 3.4062 2.6217 0.8556 4.5303 23.1919 9.8538 2.9205 3.5571 8.7152 1.0091 3.6324 10.4349 2.6658 1.7323 1.8279 2.3955 0.9235 13.1518 1.4881 2.0437 7.2894 25.5497 5.9498 4.1604 6.5234 10.0317 4.5300 15.0106 10.9185 19.4185 5.6350 21.2165 5.7363 23.4565 2.0218 0.7868 0.1835 0.1959 54.3755 67.7138 318.8691 38.2954 23.1420 31.9616 54.3412 38.1278 15.3946 36.5609 20.4973 33.1057 39.2412 30.7381 48.2544 17.8459 1.3370 9.2727 2.6659 23.6999 31.7742 47.2202 35.4492 8.8314 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 0.01 0.08 -0.02 -0.10 -0.06 0.05 -0.03 0.06 -0.01 -0.02 0.03 -0.04 0.01 0.04 -0.01 -0.05 0.07 -0.01 -0.02 0.05 0.01 -0.01 0.03 0.00 0.02 -0.03 -0.10 0.05 0.02 -0.01 0.03 0.03 -0.01 0.01 -0.02 -0.08 -0.03 0.05 0.03 -0.02 0.01 0.02 0.12 -0.02 -0.01 0.08 0.00 -0.01 -0.03 0.04 0.04 -0.03 0.02 0.03 0.17 -0.05 -0.01 0.15 -0.04 -0.01 -0.13 -0.22 0.08 -0.11 -0.01 0.08 -0.04 0.07 -0.01 -0.08 0.00 -0.03 0.03 0.03 -0.01 -0.09 0.08 0.05 -0.09 0.10 -0.07 0.05 0.12 -0.01 0.02 -0.11 -0.10 0.06 0.00 -0.16 0.05 -0.09 -0.15 0.03 0.10 -0.09 -0.03 0.07 0.03 -0.01 0.00 0.01 0.14 -0.03 -0.01 0.06 0.00 -0.01 -0.04 0.04 0.05 -0.03 0.00 0.04 0.22 -0.08 -0.01 0.19 -0.06 -0.01 -0.08 -0.33 0.03 -0.22 -0.25 0.17 -0.12 -0.23 0.07 -0.09 0.12 0.06 -0.20 -0.04 0.18 -0.07 -0.09 0.01 -0.05 0.06 0.10 0.01 -0.09 -0.07 0.03 0.03 0.05 0.00 0.04 0.10 -0.06 0.06 0.04 0.05 0.03 0.03 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