Gaussian 09 GINC-KIMIK2063 CBGUSER 000287049 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.22759999999977 0 1 AuxInfo=1/0/N:12,13,26,25,23,14,15,17,18,20,21,19,11,24,16,22,10,9,8,6,7,5,4,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:51OO1NNN2NN2NNCC3CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s3;s10;s10;s4;s4;s3s7s8;s1s14;s1s15;;s11s19;s6s19;s2s4s6;s11;s5s7s9;s19;s23s25;s14;s14;s15;s15;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s20;s21;s21;s23;s6;s25;s26;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28795.inp" -scrdir="/scratch/" chk=000287049.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 000287049 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 19 19 19 20 21 21 23 23 25 25 26 17 18 22 10 11 16 14 15 22 10 24 21 22 45 16 24 16 48 49 24 50 51 12 13 20 23 31 32 33 34 35 36 17 27 28 18 29 30 37 38 39 40 20 21 25 41 42 43 26 44 26 46 47 1.4404 1.4444 1.2256 1.558 1.4415 1.409 1.4905 1.4958 1.4325 1.4685 1.3206 1.4885 1.4208 1.0223 1.3395 1.4297 1.4102 1.0175 1.0115 1.405 1.0114 1.0115 1.5355 1.5325 1.4026 1.4085 1.0952 1.1031 1.0983 1.1008 1.094 1.0968 1.5388 1.1166 1.1078 1.5358 1.1157 1.1129 1.1041 1.1048 1.1047 1.1046 1.3989 1.5119 1.4002 1.1022 1.1202 1.1134 1.3949 1.0907 1.3997 1.0873 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 10 10 11 14 14 15 10 21 21 22 16 16 16 48 24 24 50 3 3 3 5 5 12 3 3 20 10 10 10 31 31 32 10 10 10 34 34 35 4 4 4 17 17 27 4 4 4 18 18 29 3 3 7 1 1 1 14 14 37 1 1 1 15 15 39 20 20 21 11 11 19 6 6 6 19 19 42 2 2 4 11 11 26 5 5 7 19 19 26 23 23 25 1 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 11 16 16 15 22 22 24 22 45 45 24 48 49 49 50 51 51 5 12 13 12 13 13 20 23 23 31 32 33 32 33 33 34 35 36 35 36 36 17 27 28 27 28 28 18 29 30 29 30 30 7 8 8 14 37 38 37 38 38 15 39 40 39 40 40 21 25 25 19 41 41 19 42 43 42 43 43 4 6 6 26 44 44 7 9 9 26 46 46 25 47 47 113.2323 119.3147 118.7263 121.4834 110.9817 119.9392 114.3838 121.2284 116.914 113.4305 117.4351 116.3417 115.181 117.7687 113.7498 116.4308 116.3129 114.7952 111.7306 107.1996 108.4612 108.9745 108.1047 112.4163 119.0053 120.8127 120.1787 112.0689 112.5632 109.8987 107.6389 106.9305 107.4752 109.5381 112.674 111.8462 107.6968 106.3271 108.4811 111.0789 106.8416 111.3415 109.7911 111.0123 106.5813 111.4739 109.4583 107.027 110.5723 110.7962 107.3647 123.6448 119.0042 117.343 110.0868 109.3355 102.2835 112.1536 112.4313 110.0854 110.7424 102.0851 109.0766 112.4345 112.008 110.025 118.7287 120.1881 121.0804 119.8475 120.2763 119.8648 112.2011 108.6917 107.3314 110.0876 111.8555 106.4433 121.1056 121.8732 116.9746 119.3019 120.2618 120.4359 125.4963 120.3262 114.1323 119.6586 120.5401 119.8013 120.8083 119.5068 119.6827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 11 11 11 16 16 16 10 10 16 16 10 10 11 11 15 15 15 22 22 22 14 14 14 22 22 22 14 14 15 15 24 24 24 10 10 22 22 22 45 45 45 21 21 45 45 24 24 16 16 48 48 49 49 50 50 51 51 3 3 3 5 5 5 13 13 13 3 3 3 5 5 5 12 12 12 3 3 23 23 3 3 20 20 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 21 21 25 25 20 20 20 25 25 25 20 20 21 21 11 11 44 44 19 19 46 46 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 17 17 17 18 18 18 10 10 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 10 10 10 24 24 21 21 21 21 21 21 22 22 22 22 16 16 24 24 16 16 16 16 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26 14 37 38 15 39 40 5 12 13 5 12 13 20 23 20 23 7 8 7 8 17 27 28 17 27 28 18 29 30 18 29 30 2 6 2 6 3 12 13 7 9 19 42 43 19 42 43 2 4 2 4 3 8 5 9 3 7 3 7 5 7 5 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 41 19 41 26 44 26 44 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 11 41 11 41 6 42 43 6 42 43 26 46 26 46 25 47 25 47 23 47 23 47 58.3707 -65.2595 178.0688 -57.3282 -177.2232 66.38 155.958 -84.7158 36.8973 -16.2495 103.0767 -135.3102 57.1507 -122.1978 -130.8638 49.7878 6.0468 -175.0108 -165.9846 12.9579 53.8066 -65.9167 178.0821 -83.1742 157.1024 41.1013 -52.6471 -175.2937 68.651 86.8791 -35.7675 -151.8228 149.6011 -32.8367 13.9794 -168.4585 12.6074 -105.6643 131.8791 1.5698 -175.8349 78.8402 -43.1441 -157.8916 -62.7088 175.3068 60.5593 13.3057 -164.2363 153.2995 -24.2425 8.5842 -170.3745 -13.2676 164.2777 170.3438 -10.6473 31.7085 -149.2826 -162.0509 20.2643 -21.852 160.4632 -56.4889 65.0134 -175.2357 64.5938 -173.9039 -54.153 -175.5846 -54.0823 65.6686 169.9755 -70.1683 52.353 48.6561 168.5123 -68.9665 -71.6693 48.1869 170.7082 -178.1392 0.6325 1.2134 179.9851 179.2121 -0.5556 -0.1287 -179.8964 -55.9767 65.9972 -169.3069 61.973 -176.0531 -51.3572 179.5613 -58.4649 66.2311 53.5443 167.0331 -68.4628 175.5497 -70.9616 53.5425 -65.5334 47.9553 172.4594 177.9701 -0.8067 -1.4344 179.7888 -76.6404 44.5449 162.6717 102.7587 -136.0561 -17.9293 0.5699 -179.4364 -178.8204 1.1733 -0.745 179.8067 179.0223 -0.426 0.5284 179.9758 -179.4654 -0.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18003 LenP2D= 55299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.89D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00263 0.00312 0.00345 0.00571 0.00613 0.00673 0.00880 0.00926 0.00991 0.01035 0.01243 0.01358 0.01408 0.01461 0.01501 0.01517 0.01576 0.01646 0.01797 0.01906 0.01952 0.02048 0.02075 0.02087 0.02114 0.02125 0.02130 0.02199 0.03191 0.03601 0.04107 0.04705 0.04964 0.05007 0.05278 0.05385 0.05403 0.05470 0.05673 0.05747 0.05788 0.05955 0.06131 0.06166 0.06338 0.06579 0.06640 0.08424 0.08819 0.08949 0.08993 0.09132 0.10129 0.10881 0.11617 0.11746 0.13220 0.13469 0.15089 0.15320 0.15673 0.15929 0.15958 0.15986 0.15998 0.16000 0.16001 0.16004 0.16006 0.16018 0.16032 0.16047 0.16098 0.16365 0.16872 0.16997 0.17822 0.21955 0.22079 0.23069 0.23294 0.23671 0.23725 0.23988 0.24471 0.24968 0.25011 0.25282 0.25662 0.26165 0.26708 0.27289 0.27559 0.27913 0.28836 0.29025 0.29389 0.31605 0.31698 0.31871 0.31996 0.32057 0.32179 0.32267 0.32304 0.32771 0.33165 0.33179 0.33181 0.33232 0.33413 0.33552 0.33863 0.33912 0.34050 0.34111 0.34210 0.34394 0.34724 0.34772 0.35116 0.35735 0.36980 0.38082 0.38413 0.39260 0.40858 0.41197 0.41461 0.42061 0.42269 0.43594 0.44254 0.44388 0.44753 0.45207 0.45510 0.45665 0.45723 0.45752 0.45943 0.47116 0.49105 0.56723 0.59326 0.86042 RFO step: Lambda=-1.17196709D-07. 1 2 3 0.00155151 0.00000163 0.00000000 0.00000204 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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0.00005 0.00000 0.00005 -0.00009 0.00003 -0.00001 0.00011 -0.00139 -0.00143 -0.00130 -0.00147 -0.00151 -0.00138 -0.00006 0.00007 0.00002 0.00015 0.00005 0.00000 -0.00001 -0.00006 0.00004 0.00009 -0.00009 -0.00004 2.77269 2.79275 2.41363 2.92633 2.71865 2.63474 2.78806 2.79672 2.64385 2.78932 2.50756 2.79087 2.64540 1.92729 2.52885 2.67230 2.60978 1.92139 1.92071 2.61672 1.91834 1.91897 2.93695 2.91072 2.67511 2.69014 2.08735 2.08830 2.08652 2.08286 2.08393 2.08491 2.92343 2.09878 2.08598 2.90315 2.08352 2.09752 2.10161 2.08378 2.08233 2.09959 2.67918 2.88832 2.67494 2.06887 2.08604 2.08985 2.66331 2.06954 2.67637 2.07344 2.07073 1.91396 2.14441 2.01925 2.11898 2.00450 2.20296 2.07170 2.03196 2.09651 2.04404 2.09754 2.00262 2.03599 2.12899 2.11032 2.07455 2.08079 2.12704 1.91987 1.90149 1.91507 1.90765 1.87543 1.94428 2.11515 2.08548 2.08253 1.92340 1.95700 1.89731 1.90191 1.88653 1.89621 1.87091 1.96603 1.92585 1.90402 1.88530 1.90962 1.91823 1.92677 1.93108 1.90659 1.88299 1.89741 1.92531 1.87820 1.91022 1.94125 1.90710 1.90129 2.16083 2.06437 2.05798 1.94837 1.91689 1.84449 1.90839 1.93119 1.91365 1.93346 1.83980 1.91249 1.93909 1.92243 1.91493 2.08349 2.08446 2.11524 2.10758 2.10269 2.07289 1.98190 1.84853 1.89551 1.92220 1.92245 1.88990 2.12578 2.12067 2.03668 2.09503 2.07937 2.10875 2.21838 2.09278 1.97183 2.09595 2.09223 2.09501 2.10037 2.08841 2.09426 1.04296 -1.07678 -3.13961 -1.04995 3.13417 1.07467 2.52009 -1.67235 0.46046 -0.65672 1.43403 -2.71634 1.03492 -2.09762 -2.06950 1.08114 0.30379 -2.84397 -2.87245 0.26298 0.88480 -1.21948 2.96253 -2.35503 1.82387 -0.27730 -0.90330 -3.02394 1.19557 2.32862 0.20799 -1.85569 3.03542 -0.09587 -0.20781 2.94409 0.57770 -1.50930 2.66168 -0.15192 3.01190 1.64677 -0.46475 -2.49134 -1.17740 2.99426 0.96767 -0.01852 3.11280 2.79589 -0.35598 0.15444 -2.98101 -0.25453 2.86613 -3.09216 0.04363 0.18297 -2.96443 3.05744 -0.06490 -0.04193 3.11891 -0.98808 1.13376 -3.05263 1.11022 -3.05112 -0.95433 -3.10315 -0.98130 1.11549 3.01686 -1.17182 0.96796 0.92981 3.02432 -1.11908 -1.15921 0.93530 3.07508 -3.10990 0.03922 0.02265 -3.11141 3.13537 0.00293 0.00266 -3.12978 -0.94571 1.17895 -2.99472 1.17072 -2.98781 -0.87829 -3.05269 -0.92803 1.18148 0.96538 3.00419 -1.15339 3.04815 -1.19623 0.92938 -1.13537 0.90344 3.02904 3.11315 -0.03585 -0.03070 3.10349 -1.14289 0.92673 3.01011 2.00100 -2.21256 -0.12919 0.01346 -3.12811 -3.13043 0.01119 -0.01972 3.13988 3.11257 -0.01102 0.01161 3.13515 -3.13001 -0.00648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.005863 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.537404e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 19 19 19 20 21 21 23 23 25 25 26 17 18 22 10 11 16 14 15 22 10 24 21 22 45 16 24 16 48 49 24 50 51 12 13 20 23 31 32 33 34 35 36 17 27 28 18 29 30 37 38 39 40 20 21 25 41 42 43 26 44 26 46 47 1.4673 1.4779 1.2773 1.5485 1.4386 1.3942 1.4754 1.48 1.399 1.476 1.3269 1.4768 1.3999 1.0199 1.3382 1.4142 1.381 1.0168 1.0164 1.3847 1.0151 1.0155 1.5542 1.5403 1.4156 1.4236 1.1046 1.1051 1.1041 1.1022 1.1028 1.1033 1.547 1.1106 1.1039 1.5363 1.1025 1.1099 1.1121 1.1027 1.1019 1.1111 1.4178 1.5285 1.4155 1.0948 1.1039 1.1059 1.4094 1.0952 1.4163 1.0972 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 10 10 11 14 14 15 10 21 21 22 16 16 16 48 24 24 50 3 3 3 5 5 12 3 3 20 10 10 10 31 31 32 10 10 10 34 34 35 4 4 4 17 17 27 4 4 4 18 18 29 3 3 7 1 1 1 14 14 37 1 1 1 15 15 39 20 20 21 11 11 19 6 6 6 19 19 42 2 2 4 11 11 26 5 5 7 19 19 26 23 23 25 1 3 3 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 11 16 16 15 22 22 24 22 45 45 24 48 49 49 50 51 51 5 12 13 12 13 13 20 23 23 31 32 33 32 33 33 34 35 36 35 36 36 17 27 28 27 28 28 18 29 30 29 30 30 7 8 8 14 37 38 37 38 38 15 39 40 39 40 40 21 25 25 19 41 41 19 42 43 42 43 43 4 6 6 26 44 44 7 9 9 26 46 46 25 47 47 109.6649 122.8721 115.6881 121.4074 114.8566 126.2124 118.7123 116.4226 120.1329 117.1153 120.1692 114.7384 116.6488 121.9792 120.9127 118.8602 119.2171 121.8756 110.0009 108.9394 109.7302 109.302 107.454 111.3998 121.187 119.4897 119.3213 110.1989 112.1258 108.7068 108.9701 108.0925 108.6509 107.192 112.6484 110.3413 109.0921 108.0196 109.4149 109.9017 110.3901 110.6349 109.2389 107.9045 108.7161 110.3121 107.6158 109.439 111.2221 109.2686 108.9459 123.8081 118.2769 117.9141 111.6305 109.831 105.6849 109.3435 110.6468 109.6438 110.7787 105.4149 109.5782 111.1012 110.146 109.716 119.3747 119.4325 121.1926 120.7538 120.4769 118.7678 113.5567 105.9139 108.6114 110.1331 110.1414 108.2813 121.805 121.5176 116.6751 120.0359 119.1412 120.8208 127.1032 119.9117 112.9745 120.0878 119.8759 120.0364 120.3426 119.656 119.9933 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 18 17 17 17 11 11 11 16 16 16 10 10 16 16 10 10 11 11 15 15 15 22 22 22 14 14 14 22 22 22 14 14 15 15 24 24 24 10 10 22 22 22 45 45 45 21 21 45 45 24 24 16 16 48 48 49 49 50 50 51 51 3 3 3 5 5 5 13 13 13 3 3 3 5 5 5 12 12 12 3 3 23 23 3 3 20 20 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 21 21 25 25 20 20 20 25 25 25 20 20 21 21 11 11 44 44 19 19 46 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 17 17 17 18 18 18 10 10 10 10 10 10 11 11 11 11 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 10 10 10 24 24 21 21 21 21 21 21 22 22 22 22 16 16 24 24 16 16 16 16 24 24 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 14 37 38 15 39 40 5 12 13 5 12 13 20 23 20 23 7 8 7 8 17 27 28 17 27 28 18 29 30 18 29 30 2 6 2 6 3 12 13 7 9 19 42 43 19 42 43 2 4 2 4 3 8 5 9 3 7 3 7 5 7 5 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 41 19 41 26 44 26 44 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 11 41 11 41 6 42 43 6 42 43 26 46 26 46 25 47 25 47 23 47 23 59.7649 -61.6876 -179.8812 -60.1543 179.5773 61.5764 144.399 -95.8127 26.3879 -37.6443 82.1441 -155.6553 59.1959 -120.2897 -118.6467 61.8677 17.4251 -162.932 -164.5855 15.0573 50.6979 -69.8613 169.7564 -134.7805 104.6603 -15.722 -51.7486 -173.2492 68.5021 133.2901 11.7895 -106.4592 173.8257 -5.6308 -11.8427 168.7008 33.1044 -86.4634 152.5135 -8.694 172.5825 94.4274 -26.5545 -142.6711 -67.3883 171.6297 55.5131 -1.1161 178.3421 160.1426 -20.3992 8.8413 -170.8027 -14.593 164.2053 -177.1797 2.4845 10.5351 -169.8008 175.1697 -3.7246 -2.3832 178.7226 -56.6264 64.9407 -174.9166 63.5942 -174.8387 -54.6961 -177.8124 -56.2452 63.8974 172.852 -67.142 55.4617 53.2699 173.276 -64.1204 -66.4247 53.5814 176.1851 -178.1943 2.2442 1.2922 -178.2693 179.6544 0.1753 0.1591 -179.32 -54.1914 67.5431 -171.592 67.0607 -171.2047 -50.3398 -174.9109 -53.1763 67.6886 55.2985 172.1163 -66.0984 174.6332 -68.549 53.2364 -65.0546 51.7632 173.5486 178.3754 -2.0556 -1.7582 177.8107 -65.4028 53.1796 172.5412 114.7333 -126.6843 -7.3227 0.7742 -179.2313 -179.362 0.6326 -1.1325 179.9017 178.3377 -0.628 0.6633 179.6255 -179.3313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.22759999999977 AuxInfo=1/0/N:12,13,26,25,23,14,15,17,18,20,21,19,11,24,16,22,10,9,8,6,7,5,4,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:51OO1NNN2NN2NNCC3CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s3;s10;s10;s4;s4;s3s7s8;s1s14;s1s15;;s11s19;s6s19;s2s4s6;s11;s5s7s9;s19;s23s25;s14;s14;s15;s15;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s20;s21;s21;s23;s6;s25;s26;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3455420 0.1153497 0.0934117 -14.01147 -13.98723 -13.96289 -13.94679 -10.02535 -10.00547 -9.97448 -9.96761 -9.95024 -9.94786 -9.94623 -9.94389 -9.94177 -9.93333 -9.91569 -9.90923 -9.90700 -9.90576 -9.89815 -9.86682 -9.86260 -0.98662 -0.95561 -0.91359 -0.86230 -0.85382 -0.84242 -0.83099 -0.79237 -0.77212 -0.76671 -0.71532 -0.70420 -0.68316 -0.67371 -0.65422 -0.62244 -0.61153 -0.60362 -0.58569 -0.56066 -0.55494 -0.54588 -0.53954 -0.52434 -0.49986 -0.48714 -0.48019 -0.47494 -0.44995 -0.44063 -0.43895 -0.43589 -0.43443 -0.43145 -0.42438 -0.41769 -0.40438 -0.40155 -0.39654 -0.39446 -0.38907 -0.38002 -0.37601 -0.36829 -0.36034 -0.34942 -0.34615 -0.34177 -0.33984 -0.33044 -0.32771 -0.32491 -0.32110 -0.31825 -0.30745 -0.30651 -0.29735 -0.29396 -0.26930 -0.24912 -0.24063 -0.23343 -0.23296 -0.22629 -0.21634 -0.20637 -0.19062 -0.18960 -0.17298 -0.15893 -0.04943 -0.04462 -0.01544 -0.00938 0.03813 0.05827 0.06100 0.06941 0.07751 0.08081 0.08771 0.09190 0.09341 0.09493 0.10275 0.10596 0.10963 0.11682 0.12235 0.12523 0.12894 0.13073 0.13357 0.13741 0.13999 0.14543 0.15128 0.15211 0.15600 0.15731 0.16535 0.16651 0.17264 0.17645 0.18034 0.18895 0.19115 0.19407 0.19546 0.19806 0.20478 0.20876 0.21091 0.21647 0.22421 0.22738 0.23561 0.24068 0.24366 0.25245 0.25556 0.25876 0.26796 0.27099 0.28398 0.28784 0.29038 0.29881 0.29962 0.30392 0.31204 0.31666 0.32545 0.32821 0.33254 0.33694 0.34609 0.34818 0.35400 0.35720 0.35884 0.36280 0.36622 0.37491 0.37979 0.38129 0.38669 0.38949 0.39811 0.40203 0.40480 0.40979 0.41532 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0.00380 -0.00167 0.00526 -0.00116 -0.01038 0.00000 -0.00331 -0.00510 -0.00207 0.00045 0.00168 -0.00039 -0.00114 0.00364 -0.00180 -0.00165 -0.00089 -0.00154 -0.01231 0.00040 0.00045 0.00344 -0.00713 0.00083 0.00001 -0.00008 0.00001 0.00003 0.00003 -0.00001 -0.00005 0.00034 0.00046 0.00036 -0.00003 -0.00005 0.00037 -0.00031 0.00070 0.00000 -0.00001 0.00019 -0.00001 0.00007 0.00005 0.00013 0.00019 0.00008 0.00015 -0.00005 0.00029 0.00010 -0.00027 -0.00003 -0.00042 -0.00027 0.00426 0.00083 -0.00400 0.00679 -0.01589 0.00420 -0.00031 -0.00058 -0.00062 -0.00985 -0.00259 -0.00179 0.00320 -0.00076 0.02522 -0.00641 -0.00537 -0.01740 -0.01645 0.00243 0.01576 -0.01221 0.05783 0.03929 -0.04282 0.03007 0.02451 -0.00696 0.01009 -0.04469 0.02126 -0.01086 -0.03086 -0.05924 0.11766 -0.03014 0.03457 0.01585 -0.00622 -0.00166 -0.00075 0.00051 -0.00045 0.00124 0.00132 0.00076 0.00620 -0.00084 0.00400 -0.00990 0.01363 -0.02050 0.01138 0.00291 0.00002 0.00555 -0.00136 0.04516 0.02113 -0.00211 0.00452 -0.01751 -0.00898 -0.01022 0.02475 -0.01239 0.04855 0.00400 -0.11853 0.05457 -0.00218 -0.00275 0.09447 -0.09857 0.13070 -0.14309 -0.06332 -0.74859 0.35458 0.25407 0.13623 -0.23794 -0.09607 0.12730 -0.17695 -0.03779 -0.69603 -0.34217 0.63084 -0.33609 1.00745 0.21187 -0.10149 -0.24379 0.10060 0.34257 -0.42790 -0.21384 0.16634 0.30381 0.11470 0.17929 0.38343 -0.26334 -0.03363 -0.12817 0.30918 -0.43090 -0.41783 0.04382 -0.06069 -0.06938 0.10154 -0.10123 -0.08676 0.19236 0.19892 -0.29209 0.20571 0.16383 0.23795 0.15604 0.15293 -0.11296 -0.20521 0.05593 -0.03658 0.28942 -0.04185 0.03145 0.13037 -0.04131 0.05454 0.10965 -0.08661 -0.09023 -0.37518 -0.30623 0.09853 0.03919 0.30317 0.10306 -0.03467 -0.30703 -0.13434 -0.19413 -0.04829 -0.19651 -0.31261 -0.12805 -0.17893 0.05618 -0.11885 -0.30289 -0.11969 -0.24604 0.04877 0.09036 -0.20448 -0.39910 -0.09952 -0.03914 0.43865 0.06695 -0.06963 0.04219 0.00780 0.05026 0.02436 -0.02234 -0.10112 0.13278 0.20725 0.16347 0.59868 0.36081 0.01101 0.19182 0.17209 -0.25061 0.16485 -0.36203 -0.09366 -0.35282 -0.29713 -0.21191 0.28048 0.12397 -0.72475 0.34782 -0.48295 -0.42548 0.02469 0.56044 -0.92635 0.34533 -0.37544 -0.18669 -0.59674 0.09850 0.21615 -0.01319 -0.05620 -0.02740 -0.20637 0.31147 0.28398 -0.46942 -1.19550 0.76852 0.01236 0.57834 0.55627 0.33207 -0.30019 -0.36750 0.18566 -0.52547 -0.11091 -0.24765 0.07040 -0.07848 -0.01938 -0.05680 0.01899 -0.01559 0.10493 0.12385 -0.03700 -0.12046 0.01186 0.10443 0.01050 0.02902 0.09478 0.03917 0.06452 -0.01977 -0.02433 0.01768 0.00578 -0.03622 -0.00005 -0.53954 -0.58561 0.02309 -0.00753 -0.36687 0.13500 -0.11860 0.09506 0.12879 -0.00374 -0.00963 -0.01625 0.00755 -0.00644 0.00061 0.01844 0.00009 0.01878 0.02281 0.01243 -0.00193 -0.00544 0.00111 -0.00041 -0.01208 0.01027 0.00641 0.00589 -0.03044 -0.00624 0.00138 -0.00153 -0.00414 0.00883 -0.00457 -0.00049 -0.00204 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.8952 -3.8367 -0.0984 4.2804 -155.4107 -138.8309 -153.3591 6.8313 -13.8711 -2.1370 -6.2104 10.3693 -4.1589 6.8313 -13.8711 -2.1370 96.2145 6.8560 -44.0288 37.3733 -43.7818 -38.3680 -0.3800 -16.1077 -10.3880 13.9931 -10940.7376 -3090.9135 -786.5099 600.0261 -96.4361 168.7503 -153.1504 117.7527 -87.9291 -2067.3928 -1838.2286 -700.5495 -80.1615 76.8369 -67.6158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.22759999999977 AuxInfo=1/0/N:12,13,26,25,23,14,15,17,18,20,21,19,11,24,16,22,10,9,8,6,7,5,4,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:51OO1NNN2NN2NNCC3CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s3;s10;s10;s4;s4;s3s7s8;s1s14;s1s15;;s11s19;s6s19;s2s4s6;s11;s5s7s9;s19;s23s25;s14;s14;s15;s15;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s20;s21;s21;s23;s6;s25;s26;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3286847 0.1051026 0.0873592 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= 299 299 299 300 300 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 17711 LenP2D= 53995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.40D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 295 295 295 296 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1194.44672457089 -1194.38748425090 0.059240319987 -1194.78236853839 -0.394884287486 -1194.87900243720 -0.096633898811 -1194.96617449043 -0.087172053229 -1194.96955018738 -0.003375696953 -1194.97014044482 -0.000590257433 -1194.97033264032 -0.000192195505 -1194.97035037573 -0.000017735412 -1194.97057106952 -0.000220693785 -1194.97057951101 -0.000008441496 -1194.97057579243 0.000003718579 -1194.97058055011 -0.000004757677 -1194.97058068668 -0.000000136567 -1194.97058069254 -0.000000005858 -1194.97058069277 -0.000000000236 -1194.97058069290 -0.000000000124 -1194.97058069289 0.000000000002 -1194.97058069 18 1.189719974844e+03 -7.642133021748e+03 2.829792309943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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. -7.45613130e-01 -1.50948044e+00 -3.87227331e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016643706 0.010920044 0.006842668 0.027719129 0.026802528 -0.049568063 0.016213230 -0.009555225 0.001325491 -0.007568697 -0.008256145 -0.014774423 0.004810953 0.004993659 0.005103144 0.003543394 0.010218624 -0.000382413 0.003483730 0.002205248 0.005126387 -0.007868803 0.014369387 -0.000810852 -0.009398964 -0.004525867 -0.011007721 0.010651369 -0.000432816 -0.008040937 0.009412855 0.013500098 -0.005217697 -0.010442433 0.004956665 -0.002815397 -0.004794001 0.003299161 0.007319686 0.004426448 -0.003937941 0.013413937 0.015185994 0.008094589 0.003281175 -0.001113608 0.004955099 0.002898252 -0.006242065 -0.002861645 0.006305656 0.000833588 0.008611589 -0.001073512 -0.010770140 -0.002715133 -0.005868678 -0.000365269 0.008951969 -0.005780452 -0.009841796 -0.004541462 -0.013624020 -0.027990583 -0.025631566 0.049459050 0.007693717 0.001415896 0.004058141 -0.004577186 -0.011153117 -0.002087979 -0.002147901 -0.005627152 0.001562657 0.004370820 -0.009974004 0.005745858 -0.001864203 -0.002169079 -0.005763156 -0.000375886 0.002951494 -0.001696199 -0.006564052 -0.005138633 0.003859345 -0.002792269 -0.002201381 -0.003615750 0.006395037 -0.000394490 -0.003453280 0.000589869 0.005285758 0.002020582 -0.000620503 0.003911733 0.003264017 0.000709414 0.003271995 -0.002795057 -0.004795114 -0.003380527 -0.001856607 0.004760512 -0.002865463 0.000804120 0.002439132 -0.006296958 -0.002437075 0.002879049 -0.007450191 0.000450261 0.007233741 0.000492680 -0.003584714 0.004750800 -0.000667723 -0.004003872 0.002891063 -0.011726650 0.001859961 -0.002569254 -0.000847970 0.011234456 0.002793596 0.003933771 0.002096775 0.002090521 0.001030233 0.000152688 -0.003072056 0.000377236 0.001499010 -0.004172423 -0.005098119 -0.000144605 0.001633752 -0.002846436 0.002036500 0.005595623 0.004774915 0.004351252 -0.008735802 -0.008061875 0.000137692 0.007535532 -0.006218524 -0.003463166 -0.005316157 0.005251721 0.007656864 0.049568063 0.009403502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.99576608084 -1194.99579870088 -0.000032620042 -1194.99579835846 0.000000342417 -1194.99579887208 -0.000000513616 -1194.99579890538 -0.000000033304 -1194.99579891403 -0.000000008647 -1194.99579891465 -0.000000000623 -1194.99579891469 -0.000000000036 -1194.99579891461 0.000000000075 -1194.99579891 9 1.189263898045e+03 -7.542966588011e+03 2.780496930024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770512 -18.725871 -14.033181 -14.026496 -14.022344 -14.011309 -13.984163 -13.959468 -13.939820 -10.023887 -10.002021 -9.968095 -9.962999 -9.955992 -9.952941 -9.951342 -9.948309 -9.942027 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0.138315 0.141261 0.143878 0.148298 0.151555 0.155348 0.163511 0.169459 0.172120 0.173001 0.179498 0.183590 0.187077 0.189403 0.193252 0.197356 0.198416 0.203667 0.212166 0.213328 0.219830 0.223954 0.231883 0.237504 0.239967 0.249992 0.252012 0.263711 0.266184 0.269088 0.272440 0.277189 0.279556 0.294706 0.299383 0.300812 0.305242 0.309515 0.314734 0.322182 0.329435 0.335039 0.338803 0.344808 0.348214 0.351098 0.354754 0.361137 0.363403 0.365307 0.367000 0.374199 0.381557 0.383289 0.389915 0.394409 0.398245 0.406888 0.411914 0.415078 0.419194 0.422531 0.425010 0.435054 0.443690 0.447581 0.449448 0.451413 0.460980 0.467123 0.483396 0.484536 0.497036 0.499693 0.504757 0.511119 0.522859 0.527299 0.530412 0.544410 0.564740 0.573873 0.584029 0.590468 0.604280 0.617556 0.623999 0.628007 0.638656 0.655514 0.664601 0.670587 0.680184 0.693831 0.696235 0.706583 0.711598 0.735504 0.749218 0.757094 0.772317 0.783084 0.803945 0.820161 0.825054 0.837752 0.850703 0.853982 0.859874 0.875569 0.881849 0.886855 0.898549 0.909466 0.913835 0.935951 0.940466 0.943518 0.952060 0.964835 0.966386 0.973879 0.975651 0.985392 0.996292 1.010781 1.020755 1.027991 1.041900 1.056866 1.063604 1.075586 1.085232 1.096376 1.105669 1.122630 1.130205 1.134492 1.139309 1.148926 1.165803 1.172752 1.174584 1.177143 1.207753 1.222629 1.230648 1.253860 1.263542 1.282404 1.309574 1.329709 1.360054 1.393125 1.411581 1.439087 1.475006 1.479186 1.509916 1.532067 1.550041 1.579731 1.682478 1.743559 22.319573 22.378366 22.433646 22.458041 22.483391 22.528706 22.546239 22.562123 22.579905 22.583639 22.621372 22.635590 22.655279 22.659192 22.677726 22.713536 22.791640 31.471076 31.480715 31.491543 31.517642 31.580936 31.584696 31.606481 41.509512 41.580907 29.118312 29.117910 22.046841 22.046148 22.045326 22.045743 22.046276 22.046054 22.046369 15.960179 15.958653 15.958561 15.962471 15.958651 15.957856 15.955937 15.958592 15.957672 15.957356 15.954997 15.955669 15.954926 15.954393 15.952395 15.954947 15.955493 2.252997 2.434156 1.795702 2.226011 1.890910 1.934779 1.903404 1.702137 1.912529 1.934038 1.512515 1.633415 1.705437 1.622610 1.729407 1.621526 1.357470 1.620735 1.745388 1.618467 1.521383 1.565451 1.518735 1.468456 1.359170 1.374572 1.468825 1.390478 1.453185 1.391810 1.361664 1.378691 1.202565 1.423879 1.434381 1.437124 1.317986 1.454844 1.619465 1.329673 1.234206 1.270090 1.199101 1.313142 1.584858 1.681703 1.388081 1.198653 1.161061 1.334198 1.352676 1.474407 1.167813 1.337105 1.375704 1.373536 1.355678 1.245292 2.046521 1.442268 1.349926 1.765757 2.129208 1.963245 2.224579 1.788981 1.990726 1.802844 1.837678 1.789214 1.515359 1.439246 1.959307 2.178174 1.793263 1.561853 1.947321 1.464376 1.300844 1.620683 1.402687 1.474742 1.491561 1.397090 1.580055 1.461512 1.438316 1.291699 1.256853 1.274412 1.153235 1.372563 1.455672 1.346976 1.401880 1.450868 1.275320 1.299290 1.401733 1.402020 1.382453 1.554313 1.426381 1.476910 1.451047 1.332063 1.117822 1.395635 1.501628 1.508544 1.231628 1.473860 1.482245 1.597817 1.309724 1.572997 1.484725 1.598257 1.624474 1.724546 1.501858 1.511940 1.604563 1.550720 1.822959 1.471967 1.598060 1.683652 1.551931 1.708071 1.737235 1.562229 1.655538 1.647527 1.746657 1.776847 1.911196 1.741724 1.725546 1.881041 1.672615 2.048527 2.055486 2.000665 1.823691 1.888956 1.866033 1.817197 2.180335 2.078668 2.097672 1.795442 2.170252 1.978787 2.291393 2.067083 2.351097 2.218732 2.006787 1.897890 2.320462 2.090065 2.285260 2.205480 2.420842 2.025332 2.149372 2.639355 2.500462 2.673564 1.856118 2.613234 2.258267 2.335691 2.539493 2.037612 2.498051 2.455763 2.199839 2.778395 2.442493 2.109525 2.203171 2.480333 2.162657 2.324547 2.258002 2.262106 2.320701 2.096001 2.243818 2.440875 2.269419 2.421812 2.495679 2.485379 2.650483 2.645954 2.839231 2.580190 2.852726 2.700933 2.673761 2.834051 2.725470 2.657756 2.804717 2.916428 2.738854 2.930386 2.903263 2.911478 2.880261 3.034350 3.027099 2.961105 2.908705 2.999569 2.839523 2.742797 2.892188 2.706085 2.725881 2.966515 2.897358 2.881962 2.725784 2.701568 2.699155 2.697690 2.708997 2.800634 2.733322 2.632719 2.782308 2.685939 2.818647 2.733658 2.628099 2.901470 2.681293 2.728642 2.867750 2.958489 2.855505 2.899884 3.534815 3.352042 3.663059 3.427758 3.122316 3.085886 3.927792 3.805682 3.744849 4.228865 5.194627 5.173560 57.407054 57.396255 57.396952 57.405517 57.399360 57.411837 57.409962 57.413658 57.409823 57.378193 57.396363 57.388662 57.390149 57.376702 57.395772 57.399474 57.386178 80.071339 80.072713 80.073263 80.073479 80.073131 80.069766 80.070358 105.847501 105.843716 1.189263898045D+03 PT13425.200S 2018-04-15T20:58:55.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13234 0.85942 0.94565 0.88036 1.14844 1.01316 1.27390 0.35270 0.20303 0.41725 1.13239 0.85929 0.96174 0.85567 1.09512 1.24996 1.08357 0.35964 0.39043 0.29763 1.15917 0.83102 0.80929 0.76921 0.96923 0.95448 1.14971 0.11710 0.15161 0.40657 1.15934 0.83091 0.82756 0.74679 1.04200 0.92643 1.06448 0.25290 0.08651 0.23291 1.15963 0.83050 0.86701 0.73671 0.91436 1.02683 1.01700 -0.06157 0.28283 0.30755 1.15925 0.83103 0.82909 0.73525 1.13457 0.94480 1.00136 0.42640 0.09653 0.19346 1.15964 0.83049 0.87157 0.72792 1.07871 0.90303 0.97785 0.30746 0.01778 0.28726 1.15918 0.83118 0.83064 0.75504 0.99248 1.02776 1.10412 0.20455 0.27278 0.42323 1.15918 0.83120 0.83230 0.74492 0.98254 0.99983 1.14286 0.19721 0.24029 0.44851 1.17458 0.81386 0.75212 0.47623 0.85631 0.73165 0.89287 -0.02789 0.05371 0.07040 1.17436 0.81392 0.75911 0.36036 0.90225 0.84077 0.84096 -0.07800 -0.08346 0.09320 1.17423 0.81417 0.72771 0.68973 0.90919 0.92361 0.89162 0.18605 0.20324 0.18049 1.17422 0.81418 0.72787 0.69304 0.91554 0.93733 0.87560 0.20268 0.23564 0.15824 1.17432 0.81421 0.73403 0.62837 0.80721 0.93392 0.89482 0.07006 0.18657 0.15675 1.17431 0.81420 0.73221 0.63202 0.92823 0.76755 0.94138 0.12720 0.08794 0.18263 1.17447 0.81438 0.78127 0.20686 0.84200 0.86591 0.80229 0.19115 -0.01303 0.16906 1.17438 0.81419 0.74896 0.57894 0.92553 0.73332 0.94391 0.14527 0.06277 0.17077 1.17438 0.81418 0.74887 0.58316 0.78535 0.92991 0.88644 0.06331 0.18907 0.14124 1.17436 0.81389 0.75636 0.36717 0.88728 0.91127 0.80646 -0.12036 -0.19865 0.10817 1.17432 0.81376 0.75001 0.56866 0.90149 0.92954 0.80974 0.09537 0.20544 0.21758 1.17428 0.81418 0.72442 0.74174 0.84262 0.90726 0.89547 0.09072 0.22451 0.18533 1.17446 0.81433 0.79227 0.16161 0.81488 0.85925 0.83174 0.10608 0.05731 0.07925 1.17435 0.81400 0.75227 0.54189 0.93201 0.90066 0.80062 0.18155 0.07442 0.20414 1.17445 0.81442 0.77915 0.26973 0.87769 0.83884 0.80437 0.11908 0.16418 0.21849 1.17435 0.81402 0.74948 0.56037 0.90897 0.91364 0.81213 0.14550 0.17742 0.21391 1.17438 0.81410 0.75456 0.52130 0.90267 0.91633 0.80505 -0.00063 0.11517 0.20914 0.50773 0.25637 0.51425 0.29079 0.50110 0.24412 0.51019 0.26107 0.51378 0.25575 0.51355 0.24435 0.51025 0.26356 0.50874 0.24551 0.51577 0.25057 0.51249 0.25323 0.51526 0.27794 0.51424 0.26540 0.51425 0.26276 0.51500 0.26654 0.50526 0.21195 0.50181 0.24254 0.51177 0.26106 0.51408 0.21105 0.49961 0.21515 0.52032 0.23836 0.51865 0.25126 0.49145 0.18211 0.49891 0.18524 0.49799 0.19669 0.49882 0.19869 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.226239 -0.285424 -0.317385 -0.169828 -0.080853 -0.351749 -0.161721 -0.600970 -0.578854 0.206161 0.376539 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0.17922 0.48914 0.17142 0.49084 0.19000 0.49160 0.19360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.246198 -0.339600 -0.318367 -0.185458 -0.093290 -0.398336 -0.171511 -0.626375 -0.614953 0.194056 0.366128 -0.682657 -0.732315 -0.373475 -0.349789 0.207294 -0.290468 -0.302165 0.525736 -0.503407 -0.563623 0.336250 -0.379293 -0.021535 -0.472842 -0.208393 0.231445 0.199645 0.264448 0.222492 0.234299 0.221255 0.227273 0.240700 0.218598 0.234018 0.193655 0.222159 0.223187 0.200821 0.299024 0.264074 0.221541 0.263132 0.294431 0.233970 0.227729 0.333287 0.339437 0.319161 0.314803 0.00000 -6.63475968e-01 -1.84402663e+00 4.18846320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6864 -4.6870 1.0646 5.0937 -144.9953 -142.1542 -157.2783 4.4845 -6.9577 -2.7160 3.1473 5.9884 -9.1357 4.4845 -6.9577 -2.7160 124.6452 -20.2207 -31.1751 28.6363 -54.4009 -21.1906 12.0064 -14.6773 -9.5608 46.5111 -11210.5461 -3218.1807 -944.2023 721.7823 242.3745 115.8942 -145.3448 28.7031 -80.2560 -2336.4865 -2008.1678 -726.9323 -83.6056 163.8304 -11.5397 0 -1194.9957989 5.058E-9 2.096E-5 2.3399057,4.4522319,-6.7921376,3.3340875,-5.172884,-2.0192446 C01 [X(C17H25N7O2)] -0.663476 -1.8440266 0.4188463 @ 0.000015527 -0.000000093 -0.000012236 -0.000008237 -0.000030086 -0.000017957 0.000068504 0.000024651 -0.000030732 0.000005044 -0.000082615 -0.000067327 -0.000013159 0.000029184 0.000008777 -0.000035693 -0.000014176 0.000018480 -0.000011054 0.000024162 0.000034048 0.000008432 -0.000007264 -0.000010750 -0.000006044 0.000018389 -0.000006933 -0.000026280 -0.000011569 -0.000009433 0.000002106 0.000003329 0.000014614 0.000003442 -0.000007940 0.000010065 -0.000011597 -0.000009416 0.000031602 0.000034217 0.000044618 -0.000018446 -0.000016273 -0.000003653 0.000021404 -0.000029926 -0.000011866 0.000011480 -0.000026363 -0.000001942 0.000015935 -0.000010263 0.000002152 0.000007310 -0.000020628 0.000014590 -0.000017313 -0.000002363 -0.000018456 -0.000013301 0.000057717 -0.000035894 -0.000016617 0.000028845 0.000077596 0.000080298 -0.000018064 0.000005931 0.000009751 0.000044654 -0.000042001 -0.000068670 0.000008005 0.000001277 0.000015123 -0.000011084 0.000003599 -0.000000037 -0.000006299 0.000001380 0.000004744 -0.000028166 0.000010945 0.000008964 0.000001814 -0.000000291 0.000001158 -0.000005744 0.000005756 0.000001730 -0.000005496 0.000000871 0.000004504 0.000007453 0.000023656 0.000000776 -0.000004026 0.000000162 -0.000009439 0.000006888 -0.000002000 -0.000012850 -0.000004180 -0.000008530 -0.000005123 -0.000003499 0.000004383 -0.000006740 0.000004040 -0.000004367 0.000004381 -0.000001654 0.000003172 0.000000481 -0.000004211 -0.000001052 0.000001196 0.000010366 -0.000007640 0.000003994 0.000001568 -0.000016871 0.000009750 -0.000006248 0.000008368 0.000009194 -0.000008226 -0.000000798 0.000004835 0.000000546 0.000004394 -0.000004247 0.000007259 -0.000008131 -0.000020587 0.000003037 0.000002609 0.000004634 -0.000001129 0.000001846 0.000000436 -0.000008613 0.000000878 0.000000425 0.000011227 0.000007419 0.000003103 -0.000002134 0.000007985 0.000009113 0.000005961 -0.000006648 -0.000003568 334.22759999999977 AuxInfo=1/0/N:12,13,26,25,23,14,15,17,18,20,21,19,11,24,16,22,10,9,8,6,7,5,4,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:51OO1NNN2NN2NNCC3CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s3;s10;s10;s4;s4;s3s7s8;s1s14;s1s15;;s11s19;s6s19;s2s4s6;s11;s5s7s9;s19;s23s25;s14;s14;s15;s15;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s20;s21;s21;s23;s6;s25;s26;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000287049 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H25N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.22759999999977 0 1 AuxInfo=1/0/N:12,13,26,25,23,14,15,17,18,20,21,19,11,24,16,22,10,9,8,6,7,5,4,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:51OO1NNN2NN2NNCC3CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s3;s10;s10;s4;s4;s3s7s8;s1s14;s1s15;;s11s19;s6s19;s2s4s6;s11;s5s7s9;s19;s23s25;s14;s14;s15;s15;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s20;s21;s21;s23;s6;s25;s26;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29808.inp" -scrdir="/scratch/" chk=000287049-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 000287049 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000052 0.078630 0.024272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2378.2099258856 310 724 310 96 96 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 51 51 51 1.00e+00 60 F C17H25N7O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.22759999999977 AuxInfo=1/0/N:12,13,26,25,23,14,15,17,18,20,21,19,11,24,16,22,10,9,8,6,7,5,4,3,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,10.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,25.1/rA:51OO1NNN2NN2NNCC3CCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s3;s10;s10;s4;s4;s3s7s8;s1s14;s1s15;;s11s19;s6s19;s2s4s6;s11;s5s7s9;s19;s23s25;s14;s14;s15;s15;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s20;s21;s21;s23;s6;s25;s26;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3286847 0.1051026 0.0873592 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= 21321 NPrTT= 108501 LenC2= 17711 LenP2D= 53995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.40D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 295 295 295 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1194.48071121000 -1194.36382892938 0.116882280624 -1194.81087255987 -0.447043630496 -1194.81608839558 -0.005215835707 -1194.93454892951 -0.118460533927 -1194.99330349996 -0.058754570451 -1194.99530716644 -0.002003666479 -1194.99582218096 -0.000515014528 -1194.99586157577 -0.000039394810 -1194.99578063355 0.000080942228 -1194.99578553360 -0.000004900056 -1194.99578223983 0.000003293774 -1194.99578783548 -0.000005595654 -1194.99578802795 -0.000000192470 -1194.99578803223 -0.000000004282 -1194.99578803237 -0.000000000137 -1194.99578803239 -0.000000000022 -1194.99578803 17 1.189263928133e+03 -7.542966350440e+03 2.780496708388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 402653184 MDV= 402455047 LenX= 402455047 LenY= 402358506 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652360 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= 700000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.51D+02 8.13D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.46D+02 2.18D+00. 153 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 3.92D-01 3.97D-02. 153 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.88D-04 7.88D-04. 95 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.22D-08 1.29D-05. 9 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.41D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.28D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 719 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.024 -20.819 270.570 6.597 -4.880 175.658 477.835 -53.489 487.832 18.888 -13.075 333.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10668.600S 2018-04-15T21:43:37.000+02:00 -18.77051 -18.72589 -14.03320 -14.02650 -14.02233 -14.01131 -13.98417 -13.95945 -13.93981 -10.02391 -10.00201 -9.96808 -9.96300 -9.95599 -9.95295 -9.95134 -9.94831 -9.94203 -9.93355 -9.92193 -9.91565 -9.91352 -9.91225 -9.90599 -9.86901 -9.86659 -0.95759 -0.94277 -0.91848 -0.85900 -0.85359 -0.84139 -0.82904 -0.78789 -0.76957 -0.76216 -0.71744 -0.70399 -0.68091 -0.67116 -0.66405 -0.62594 -0.60765 -0.60316 -0.58444 -0.56270 -0.55567 -0.54489 -0.54120 -0.52703 -0.50419 -0.49810 -0.48306 -0.47701 -0.45485 -0.44484 -0.44089 -0.43780 -0.43172 -0.43121 -0.42270 -0.41089 -0.41005 -0.39931 -0.39679 -0.38890 -0.38835 -0.38006 -0.37705 -0.36636 -0.35681 -0.35169 -0.34637 -0.34020 -0.33700 -0.33342 -0.32773 -0.32516 -0.32252 -0.31755 -0.31028 -0.30653 -0.29944 -0.29293 -0.27112 -0.24747 -0.23580 -0.23378 -0.22575 -0.21917 -0.20854 -0.20399 -0.19537 -0.18793 -0.16784 -0.15832 -0.05217 -0.04945 -0.00922 0.00104 0.03472 0.04892 0.06570 0.06907 0.07196 0.07864 0.08451 0.09134 0.09233 0.09605 0.10473 0.10734 0.10980 0.11573 0.12228 0.12376 0.12685 0.12850 0.13230 0.13700 0.13832 0.14126 0.14387 0.14829 0.15156 0.15534 0.16351 0.16946 0.17211 0.17300 0.17949 0.18360 0.18708 0.18939 0.19326 0.19736 0.19841 0.20366 0.21217 0.21332 0.21983 0.22396 0.23186 0.23750 0.23995 0.24999 0.25199 0.26372 0.26618 0.26909 0.27243 0.27720 0.27955 0.29469 0.29939 0.30080 0.30522 0.30951 0.31476 0.32219 0.32942 0.33504 0.33880 0.34481 0.34821 0.35110 0.35476 0.36114 0.36339 0.36529 0.36699 0.37420 0.38152 0.38327 0.38994 0.39437 0.39824 0.40690 0.41193 0.41509 0.41920 0.42252 0.42501 0.43506 0.44368 0.44758 0.44945 0.45135 0.46100 0.46714 0.48336 0.48451 0.49705 0.49967 0.50476 0.51115 0.52284 0.52730 0.53042 0.54442 0.56474 0.57390 0.58404 0.59049 0.60429 0.61754 0.62400 0.62802 0.63867 0.65550 0.66459 0.67057 0.68018 0.69384 0.69625 0.70660 0.71160 0.73551 0.74921 0.75712 0.77232 0.78310 0.80393 0.82018 0.82505 0.83776 0.85070 0.85398 0.85987 0.87557 0.88186 0.88687 0.89855 0.90947 0.91386 0.93596 0.94047 0.94351 0.95205 0.96484 0.96639 0.97386 0.97565 0.98540 0.99630 1.01077 1.02075 1.02798 1.04191 1.05686 1.06361 1.07560 1.08523 1.09636 1.10566 1.12262 1.13021 1.13449 1.13930 1.14892 1.16579 1.17274 1.17458 1.17715 1.20775 1.22263 1.23065 1.25385 1.26356 1.28242 1.30958 1.32972 1.36007 1.39311 1.41157 1.43907 1.47498 1.47918 1.50990 1.53210 1.55006 1.57973 1.68247 1.74352 22.31957 22.37835 22.43366 22.45804 22.48340 22.52871 22.54624 22.56212 22.57990 22.58364 22.62137 22.63559 22.65528 22.65919 22.67772 22.71354 22.79164 31.47108 31.48071 31.49154 31.51763 31.58095 31.58471 31.60649 41.50951 41.58089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.246229 -0.339438 -0.318290 -0.185420 -0.093377 -0.398251 -0.171729 -0.626333 -0.614999 0.193908 0.366212 -0.682563 -0.732221 -0.373401 -0.349819 0.207364 -0.290477 -0.302071 0.525730 -0.503303 -0.563679 0.335893 -0.379364 -0.021357 -0.472889 -0.208333 0.231455 0.199623 0.264453 0.222517 0.234278 0.221231 0.227259 0.240689 0.218583 0.233990 0.193647 0.222163 0.223179 0.200795 0.298952 0.264083 0.221553 0.263131 0.294442 0.234005 0.227710 0.333282 0.339429 0.319168 0.314819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N N N N C C C C C C C C C C C C C C C C C -0.246229 -0.339438 -0.318290 -0.185420 -0.093377 -0.103809 -0.171729 0.046378 0.018988 0.193908 0.366212 0.000204 -0.038959 0.057677 0.137152 0.207364 0.125332 0.121903 0.525730 -0.204350 -0.078043 0.335893 -0.116233 -0.021357 -0.238883 0.019376 0.00000 -6.55194600e-01 1.80766390e+00 -5.64554557e-01 2.97024442e+02 -2.08193905e+01 2.70569953e+02 6.59683826e+00 -4.87966179e+00 1.75658399e+02 -8.0593 -2.3926 -0.0006 0.0002 0.0005 7.4349 12.9197 15.3078 24.9404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8148 14.0166 24.8258 27.9356 46.3240 54.2414 77.9884 92.9220 107.0640 122.1826 143.1015 169.9307 185.3180 195.0726 214.9190 217.5404 243.0326 254.0889 265.3757 267.6359 286.0933 303.5108 316.3890 319.2763 343.0388 363.3552 372.3162 379.7492 388.7839 392.4850 432.7877 445.2937 455.1639 459.6504 484.7216 502.2871 517.8901 519.2519 520.4405 529.1036 543.0291 553.1958 554.8122 617.7470 620.8442 654.0417 669.8213 684.5884 701.8365 714.7249 726.0713 766.8051 801.0121 803.4877 814.3285 836.0724 843.1977 864.6837 909.2331 910.7993 913.0334 929.3158 935.0265 947.0071 975.5805 982.0033 988.5837 997.1093 1001.7570 1011.7806 1037.6662 1052.3219 1056.5707 1073.3001 1088.0656 1099.0847 1104.0713 1121.3794 1133.3723 1135.0210 1176.5280 1182.4314 1189.4387 1192.1948 1197.6008 1235.4594 1243.4669 1249.0616 1266.4227 1277.5613 1282.9826 1304.0483 1332.5514 1343.6997 1347.1343 1363.5742 1371.7347 1371.9116 1375.3281 1387.7464 1390.0784 1400.1880 1426.4929 1442.7676 1444.7944 1445.5423 1449.8462 1451.5072 1453.0903 1458.0787 1458.9552 1469.7585 1470.8452 1476.5414 1493.8182 1534.8981 1568.1804 1586.6146 1588.2529 1602.1497 1611.9738 1617.7210 2946.3125 2958.2648 2959.1028 2971.5334 2982.3295 2999.6472 3006.0618 3065.1158 3073.0762 3080.3051 3082.3767 3084.6972 3090.6598 3091.4605 3102.3926 3109.2313 3116.9658 3139.1065 3152.6900 3161.2980 3550.9873 3560.1130 3568.2175 3706.2655 3730.8092 4.6651 4.5454 3.9947 5.0403 4.3190 4.4775 4.3477 6.0494 5.1157 4.1019 3.5514 4.1271 3.7246 1.7447 2.1609 2.3686 1.4411 1.7012 3.3241 3.6381 3.3614 2.6918 2.9673 3.1196 3.9672 1.2654 2.9704 2.2380 2.3153 1.2420 3.0886 2.7806 2.8904 1.3564 2.4777 2.3901 1.8693 3.3196 1.3598 2.8351 3.1154 4.1410 3.7949 5.0248 2.3395 4.9251 7.4147 5.8712 5.4773 2.5614 9.9513 3.2101 4.1621 1.7079 3.5233 1.6547 5.0569 3.1340 2.6586 1.5350 1.4671 1.8434 2.1053 1.7934 2.8810 1.3592 3.1213 1.7010 2.4054 2.3736 3.1203 2.0401 2.8131 3.9987 1.7866 2.1451 1.9421 2.1219 2.0403 2.3584 1.1338 1.9965 2.4760 3.2901 1.1199 1.3978 2.7789 1.5714 1.6070 1.2005 4.1835 1.2942 1.2301 1.2461 1.3259 1.4532 1.2504 1.3246 5.4330 1.3564 1.7642 3.3048 3.1524 2.4167 1.1832 1.0862 1.2670 1.0628 1.0945 1.0818 1.0864 1.0784 1.7200 1.3534 2.0387 2.5270 1.8251 5.6999 5.8593 3.2024 3.3946 2.0601 1.0688 1.0687 1.0648 1.0658 1.0348 1.0352 1.0620 1.0941 1.1008 1.0970 1.1007 1.0940 1.0998 1.0985 1.1006 1.0994 1.0878 1.0914 1.0926 1.0984 1.0444 1.0768 1.0436 1.1052 1.1058 0.0004 0.0005 0.0015 0.0023 0.0055 0.0078 0.0156 0.0308 0.0345 0.0361 0.0428 0.0702 0.0754 0.0391 0.0588 0.0660 0.0501 0.0647 0.1379 0.1535 0.1621 0.1461 0.1750 0.1874 0.2751 0.0984 0.2426 0.1902 0.2062 0.1127 0.3409 0.3248 0.3528 0.1688 0.3430 0.3553 0.2954 0.5273 0.2170 0.4676 0.5413 0.7466 0.6882 1.1298 0.5313 1.2413 1.9600 1.6212 1.5896 0.7709 3.0909 1.1121 1.5734 0.6496 1.3766 0.6815 2.1183 1.3806 1.2950 0.7502 0.7206 0.9380 1.0844 0.9476 1.6156 0.7722 1.7973 0.9964 1.4222 1.4316 1.9795 1.3310 1.8502 2.7140 1.2462 1.5267 1.3948 1.5721 1.5441 1.7901 0.9247 1.6446 2.0639 2.7552 0.9463 1.2570 2.5316 1.4445 1.5185 1.1545 4.0573 1.2967 1.2870 1.3256 1.4177 1.5920 1.3863 1.4689 6.0549 1.5390 2.0085 3.8174 3.7795 2.9639 1.4552 1.3373 1.5692 1.3194 1.3616 1.3551 1.3624 1.3725 2.1923 1.7385 2.6804 3.5076 2.6444 8.4539 8.7083 4.8432 5.1970 3.1765 5.4666 5.5106 5.4935 5.5447 5.4227 5.4882 5.6541 6.0560 6.1252 6.1324 6.1615 6.1331 6.1894 6.1858 6.2411 6.2621 6.2269 6.3362 6.3982 6.4678 7.7588 8.0407 7.8287 8.9451 9.0686 0.1704 0.8408 2.3281 0.1580 0.3361 0.7728 0.2647 9.0634 9.6233 0.4722 0.6331 2.3585 8.8754 0.4402 1.0683 0.1239 1.9999 4.1159 0.9496 2.3436 6.8019 8.1010 8.3153 2.8998 18.2550 190.8837 17.2852 4.5537 38.9230 147.7798 28.4663 20.2864 12.4392 120.7475 45.8034 6.8711 24.5617 6.4402 16.9757 22.7601 18.9283 8.7158 10.8412 3.6647 10.1640 1.5384 7.5815 14.0566 30.3703 48.4996 19.0368 11.5180 16.8654 24.3208 37.1260 0.9000 3.8338 4.1523 3.9422 1.2897 1.8243 5.1425 27.0626 8.3027 2.1916 0.0942 2.1046 0.1063 15.1024 10.9729 3.1151 29.0536 15.2036 45.1652 10.1773 7.7337 2.4326 1.9961 28.1064 6.5214 0.9098 14.5010 7.9998 38.3884 13.8093 36.9412 149.7224 162.3714 32.9655 25.1632 143.2825 6.5705 4.4281 12.1093 10.8024 0.6249 21.4649 16.2386 26.6153 35.1735 65.5896 343.7337 74.9871 157.6509 32.3190 5.0906 25.0574 9.5252 23.0907 0.8600 29.5351 3.7340 33.0316 46.2584 325.8279 292.8216 218.6365 282.0886 43.0498 507.9436 191.0701 364.6585 51.2811 41.1338 39.0028 79.1977 14.3074 17.6581 47.5911 25.4974 4.4432 37.9406 22.2311 10.3380 12.4460 31.9025 31.7041 24.6323 6.8035 22.5445 2.2318 15.9890 57.4500 6.9550 86.7755 47.6465 36.3191 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.12 0.06 0.15 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