Gaussian 09 GINC-KIMIK2022 CBGUSER 000147805 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.2541999999998 0 1 AuxInfo=1/0/N:7,8,9,10,19,21,20,22,15,17,16,18,11,12,23,24,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:54NNNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s23;s4s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21798.inp" -scrdir="/scratch/" chk=000147805.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000147805 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 13 39 12 14 40 25 49 50 26 51 52 25 53 26 54 8 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 25 26 1.4431 1.386 1.0142 1.4432 1.3859 1.0143 1.3936 1.0147 1.0123 1.3937 1.0148 1.0123 1.3214 1.0261 1.3213 1.026 1.5306 1.5335 1.0943 1.0971 1.533 1.0941 1.0968 1.5271 1.0976 1.097 1.5264 1.0965 1.0971 1.0944 1.0963 1.0951 1.0967 1.3948 1.3949 1.3949 1.395 1.3948 1.0853 1.3948 1.0863 1.3949 1.0871 1.3948 1.0872 1.395 1.0866 1.3948 1.0866 1.395 1.0843 1.3949 1.0844 1.4543 1.4544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 12 12 14 25 25 49 26 26 51 25 26 8 8 8 9 9 27 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 1 1 1 9 9 35 2 2 2 10 10 37 1 1 15 2 2 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 5 4 4 6 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 39 39 14 40 40 49 50 50 51 52 52 53 54 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 25 25 22 26 26 5 23 23 6 24 24 123.7327 118.6012 117.5473 123.7373 118.637 117.1117 120.192 123.8932 115.9146 120.1861 123.8983 115.9148 108.2816 108.2951 113.4601 110.843 109.1525 108.2907 108.1974 106.6413 111.1357 110.9875 109.1924 110.2547 108.4999 106.6294 115.0337 108.2563 108.9144 109.1256 108.7198 106.4531 112.6942 109.8257 108.4862 109.3482 109.4819 106.8302 111.0132 112.0103 109.2866 107.9814 109.0128 107.4286 110.7895 111.753 109.0501 109.8766 108.4328 106.7999 119.9943 120.0023 120.0033 119.9886 120.0119 119.9995 120.0046 122.8268 117.1627 120.0 122.0189 117.9762 119.9934 120.7334 119.273 119.9956 120.7222 119.2822 120.0007 118.1507 121.8484 119.9988 118.1326 121.8684 120.0051 116.9785 123.0162 120.0047 116.9916 123.0036 119.9929 120.0001 120.0069 120.0014 119.9956 120.003 118.7814 121.35 119.8683 118.7771 121.3508 119.8718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 39 39 39 11 11 39 39 14 14 14 40 40 40 12 12 40 40 49 49 50 50 51 51 52 52 53 53 54 54 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 21 21 20 20 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 25 25 25 25 26 26 26 26 25 25 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 35 36 9 35 36 15 17 15 17 10 37 38 10 37 38 16 18 16 18 5 23 5 23 6 24 6 24 3 23 4 24 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 25 21 25 22 26 22 26 19 25 19 25 20 26 20 26 3 5 3 5 4 6 4 6 -163.3195 -42.5241 76.405 20.747 141.5425 -99.5285 0.0684 179.9982 176.0416 -4.0285 -160.2373 -37.346 80.494 11.2893 134.1805 -107.9795 -19.9392 159.9997 168.4149 -11.6462 -0.0943 -179.8851 179.7307 -0.0602 -0.1096 -179.899 179.5636 -0.2259 0.1054 179.8994 0.1026 179.8952 176.4667 -60.4516 56.8119 -61.4398 61.6419 178.9054 55.7292 178.8108 -63.9256 62.3684 -175.2989 -59.9392 -61.1331 61.1997 176.5593 -176.357 -54.0242 61.3355 62.6741 -59.5009 -175.928 -60.8274 176.9976 60.5704 -177.2594 60.5656 -55.8616 62.4736 -60.6715 -177.0886 -59.3903 177.4646 61.0474 -175.1142 61.7407 -54.6764 59.7926 -64.1793 179.4322 -177.7637 58.2645 -58.1241 -61.0378 174.9904 58.6019 179.933 -0.9779 0.0031 179.0922 -179.9338 -0.109 -0.004 179.8208 179.9423 -0.8814 0.0033 179.1797 -179.9445 -0.0452 -0.0056 179.8937 0.0057 179.8196 -179.134 0.6799 0.0028 179.8317 -179.2065 0.6225 -0.0039 179.8576 -179.8313 0.0302 0.0018 -179.8878 -179.899 0.2114 -0.0136 -179.9857 -179.8205 0.2074 -0.0066 -179.982 -179.829 0.1956 0.0127 179.9849 -179.8401 0.132 0.0043 179.9797 179.887 -0.1376 179.9785 0.1898 0.0064 -179.7823 179.9776 0.1904 0.0021 -179.785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 19333 LenP2D= 58641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.62D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00270 0.00386 0.00411 0.00502 0.00605 0.00651 0.00857 0.01187 0.01324 0.01578 0.01671 0.01735 0.01897 0.01916 0.01921 0.01966 0.02043 0.02097 0.02119 0.02137 0.02145 0.02155 0.02157 0.02163 0.02165 0.02170 0.02189 0.02226 0.02266 0.02280 0.02411 0.02441 0.02627 0.02717 0.02762 0.02990 0.03182 0.03589 0.03745 0.03861 0.04095 0.04171 0.04765 0.04791 0.04882 0.04969 0.05463 0.05844 0.06785 0.08514 0.08565 0.08629 0.08715 0.09316 0.09333 0.11657 0.12322 0.12560 0.12756 0.12838 0.13252 0.13868 0.15428 0.15702 0.15980 0.15984 0.15991 0.15999 0.16009 0.16010 0.16012 0.16038 0.16099 0.16114 0.16200 0.16553 0.16974 0.18420 0.21349 0.21741 0.21993 0.22040 0.22180 0.22304 0.22924 0.22984 0.23183 0.23708 0.24197 0.24309 0.24449 0.24914 0.25119 0.25268 0.25743 0.26217 0.29224 0.29386 0.29601 0.29800 0.30209 0.30710 0.33877 0.33970 0.33973 0.34013 0.34020 0.34037 0.34070 0.34102 0.34120 0.34324 0.34343 0.34453 0.34741 0.35041 0.35144 0.35181 0.35209 0.35301 0.35368 0.35544 0.35574 0.37242 0.38768 0.39088 0.40194 0.41767 0.42630 0.42756 0.42934 0.43397 0.43654 0.44941 0.45146 0.45252 0.45302 0.45334 0.45696 0.45961 0.46207 0.46247 0.46494 0.46641 0.46723 0.47090 0.47267 0.47329 0.49070 0.49879 0.55467 0.62688 0.65301 1.30473 4.80543 RFO step: Lambda=-5.09085378D-08. 1 2 3 0.00202407 0.00000485 0.00000000 0.00000094 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 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 2.77009 2.63150 1.92865 2.76551 2.63571 1.92661 2.68578 1.93014 1.93008 2.65196 1.92442 1.93606 2.49514 1.96753 2.50346 1.96944 2.92187 2.92830 2.09221 2.09611 2.93022 2.09369 2.09642 2.92520 2.09811 2.09406 2.92176 2.09333 2.09693 2.09030 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0.00014 -0.00076 -0.00040 -0.00047 -0.00063 -0.00027 -0.00034 -0.00061 -0.00026 -0.00032 -0.00013 -0.00005 -0.00004 0.00005 0.00011 -0.00002 0.00002 -0.00011 -0.00046 -0.00048 -0.00012 -0.00014 0.00044 0.00044 0.00011 0.00011 0.00001 0.00008 -0.00007 0.00000 0.00006 0.00009 0.00008 0.00011 0.00002 0.00001 0.00015 0.00014 -0.00004 -0.00011 -0.00004 -0.00011 0.00002 0.00015 -0.00004 0.00008 0.00001 0.00005 -0.00001 0.00002 -0.00004 -0.00017 -0.00002 -0.00015 -0.00002 -0.00006 0.00005 0.00001 0.00080 0.00054 0.00093 0.00067 0.00003 0.00033 0.00007 0.00037 2.77000 2.63151 1.92865 2.76552 2.63570 1.92663 2.68564 1.93014 1.93007 2.65187 1.92439 1.93603 2.49516 1.96753 2.50345 1.96941 2.92184 2.92836 2.09221 2.09612 2.93015 2.09368 2.09644 2.92518 2.09812 2.09407 2.92179 2.09334 2.09696 2.09028 2.10148 2.09717 2.10267 2.70234 2.69958 2.70049 2.69632 2.65372 2.06837 2.65676 2.06891 2.64931 2.07341 2.65198 2.07356 2.68158 2.06886 2.68072 2.06916 2.68912 2.07209 2.68682 2.07104 2.81284 2.82230 2.19514 2.04012 2.04673 2.17917 2.05354 2.05041 2.04780 2.07136 2.01672 2.07501 2.14875 2.05045 1.98126 1.96797 1.98766 1.90798 1.90222 1.90323 1.89803 1.86047 1.98921 1.90842 1.90304 1.90646 1.89590 1.85612 1.99580 1.90904 1.91627 1.89997 1.88402 1.85325 2.00422 1.91064 1.90592 1.88265 1.89884 1.85577 1.94083 1.89905 1.94471 1.90920 1.90601 1.86214 1.94122 1.91128 1.93909 1.91357 1.90058 1.85610 2.13723 2.08588 2.05994 2.13042 2.09005 2.06270 2.10121 2.10061 2.08126 2.09999 2.09933 2.08381 2.10985 2.08460 2.08752 2.10823 2.08889 2.08582 2.12294 2.10859 2.05165 2.12161 2.11128 2.05024 2.11511 2.05455 2.11120 2.11495 2.06296 2.10499 2.05680 2.07931 2.14681 2.05815 2.08115 2.14385 2.17329 2.02016 2.08908 2.18357 2.02381 2.07580 -2.61675 -0.51276 1.53557 0.47078 2.57477 -1.66008 -0.12343 3.00040 3.07241 -0.08695 -2.90933 -0.79157 1.25359 0.22050 2.33826 -1.89977 -0.06062 3.07714 3.09272 -0.05271 -0.19079 2.99003 -2.75168 0.42913 -0.10018 3.04431 2.89409 -0.24460 0.07097 -3.11129 -0.04576 3.09285 3.12606 -1.01807 1.00465 -1.02366 1.11540 3.13811 1.00356 -3.14057 -1.11786 1.13275 -3.01472 -0.98765 -1.00333 1.13239 -3.12373 -3.02562 -0.88990 1.13717 1.10583 -1.01441 -3.03956 -1.03430 3.12865 1.10350 -3.05199 1.11095 -0.91420 1.07012 -1.02786 -3.05990 -1.07053 3.11467 1.08263 -3.07502 1.11018 -0.92186 1.05402 -1.06241 -3.08658 -3.09375 1.07301 -0.95116 -1.08759 3.07917 1.05500 3.09057 -0.06623 -0.03351 3.09288 -3.09450 -0.00598 0.03012 3.11863 3.10877 -0.04403 -0.02905 3.10134 -3.10499 0.01252 0.03291 -3.13276 0.01411 -3.12244 -3.11244 0.03420 -0.00131 3.12898 -3.13179 -0.00150 -0.00704 3.06190 -3.09547 -0.02653 -0.00643 -3.12265 -3.12398 0.04298 0.00946 -3.10852 -3.13702 0.02819 0.02784 -3.12262 -3.10283 0.02989 -0.01301 3.10398 -3.07960 0.03740 -0.02396 3.12684 3.09166 -0.04073 -2.92198 0.25681 0.24451 -2.85988 2.77233 -0.36655 -0.37859 2.76571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000011 0.009066 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596616e-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 R54 R55 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 13 39 12 14 40 25 49 50 26 51 52 25 53 26 54 8 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 25 26 1.4659 1.3925 1.0206 1.4634 1.3948 1.0195 1.4213 1.0214 1.0214 1.4034 1.0184 1.0245 1.3204 1.0412 1.3248 1.0422 1.5462 1.5496 1.1072 1.1092 1.5506 1.1079 1.1094 1.5479 1.1103 1.1081 1.5461 1.1077 1.1096 1.1061 1.112 1.1098 1.1127 1.43 1.4286 1.429 1.4268 1.4043 1.0945 1.4059 1.0948 1.4019 1.0972 1.4034 1.0973 1.419 1.0948 1.4186 1.095 1.423 1.0965 1.4218 1.0959 1.4885 1.4935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 13 12 12 14 25 25 49 26 26 51 25 26 8 8 8 9 9 27 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 1 1 1 9 9 35 2 2 2 10 10 37 1 1 15 2 2 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 5 4 4 6 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 39 39 14 40 40 49 50 50 51 52 52 53 54 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 25 25 22 26 26 5 23 23 6 24 24 125.7646 116.8906 117.2724 124.8477 117.665 117.4813 117.3239 118.6723 115.5487 118.8941 123.1078 117.4807 113.52 112.7564 113.8916 109.3149 108.9833 109.052 108.7499 106.5938 113.9651 109.3477 109.0373 109.2424 108.627 106.341 114.3556 109.381 109.7929 108.8571 107.9443 106.1843 114.8397 109.461 109.2063 107.8704 108.7919 106.3278 111.2018 108.8074 111.4192 109.3939 109.2034 106.6955 111.2244 109.5206 111.0904 109.6462 108.8908 106.3424 122.4508 119.5151 118.0267 122.0575 119.7562 118.186 120.3908 120.3539 119.2497 120.3216 120.2784 119.3969 120.8846 119.4379 119.6084 120.7909 119.6871 119.5077 121.635 120.8139 117.5505 121.5577 120.9681 117.4711 121.1879 117.7238 120.9548 121.1777 118.2004 120.6056 117.8458 119.1336 123.0061 117.9244 119.2428 122.8307 124.5182 115.7466 119.6969 125.1107 115.9545 118.9347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 39 39 39 11 11 39 39 14 14 14 40 40 40 12 12 40 40 49 49 50 50 51 51 52 52 53 53 54 54 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 21 21 20 20 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 25 25 25 25 26 26 26 26 25 25 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 35 36 9 35 36 15 17 15 17 10 37 38 10 37 38 16 18 16 18 5 23 5 23 6 24 6 24 3 23 4 24 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 25 21 25 22 26 22 26 19 25 19 25 20 26 20 26 3 5 3 5 4 6 4 -149.9283 -29.373 87.9886 26.8772 147.4325 -95.2059 -7.1286 171.8591 176.0768 -4.9355 -166.7526 -45.3965 71.778 12.3253 133.6813 -109.1442 -3.5945 176.2054 177.3261 -2.8741 -10.9699 171.2929 -157.6721 24.5907 -5.6938 174.4541 165.8392 -14.0128 4.0658 -178.2806 -2.6231 177.225 179.1542 -58.2764 57.6111 -58.5992 63.9702 179.8577 57.5423 -179.8882 -64.0008 64.9219 -172.711 -56.5673 -57.4692 64.8979 -178.9585 -173.337 -50.9699 65.1738 63.3679 -58.1125 -174.142 -59.2591 179.2605 63.231 -174.862 63.6576 -52.372 61.3129 -58.896 -175.3275 -61.3392 178.452 62.0205 -176.1866 63.6046 -52.8269 60.4342 -60.8485 -176.821 -177.2225 61.4948 -54.4777 -62.2789 176.4384 60.4659 177.0843 -3.7919 -1.9178 177.2061 -177.308 -0.3415 1.7243 178.6908 178.1456 -2.4955 -1.6573 177.7016 -177.928 0.6924 1.8796 -179.5 0.8078 -178.9072 -178.3256 1.9593 -0.0785 179.2724 -179.4431 -0.0922 -0.4043 175.4335 -177.3656 -1.5278 -0.3659 -178.9083 -178.9888 2.4687 0.5405 -178.1136 -179.7355 1.6103 1.5945 -178.9159 -177.7782 1.7114 -0.7434 177.8549 -176.4468 2.1514 -1.3716 179.1584 177.1359 -2.3341 -167.4627 14.6835 13.9563 -163.8975 158.8412 -21.0205 -21.6955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2541999999998 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AuxInfo=1/0/N:7,8,9,10,19,21,20,22,15,17,16,18,11,12,23,24,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:54NNNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s23;s4s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544547 0.1462188 0.1073343 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= 302 302 302 302 302 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 19507 LenP2D= 59380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.34D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 300 300 300 300 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1105.37414151050 -1105.41653225438 -0.042390743881 -1105.72778073072 -0.311248476346 -1104.73078045864 0.997000272082 -1105.83588699852 -1.105106539877 -1105.92847014152 -0.092583143003 -1105.93006615231 -0.001596010793 -1105.93025952953 -0.000193377213 -1105.93031989068 -0.000060361147 -1105.93033190280 -0.000012012121 -1105.93033982638 -0.000007923581 -1105.93033328559 0.000006540783 -1105.93034405216 -0.000010766567 -1105.93034436459 -0.000000312431 -1105.93034436796 -0.000000003371 -1105.93034436830 -0.000000000337 -1105.93034436841 -0.000000000116 -1105.93034436845 -0.000000000034 -1105.93034437 18 1.101797531459e+03 -7.186503703367e+03 2.671943531717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. -9.52606425e-01 5.14759836e-01 -3.83594261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005521836 -0.007885135 0.000459834 0.006827139 0.007641140 0.001873683 0.000004974 -0.014152250 -0.012848163 0.003145056 0.015976738 0.009138949 -0.012220357 0.006087721 0.003636889 -0.013445751 -0.004877709 -0.002003894 0.002709268 0.007673871 0.000349949 -0.006504245 -0.003790994 -0.005318147 -0.004762444 -0.000574078 -0.003492975 0.001496861 0.004192464 0.004152005 -0.007890025 0.000604828 -0.005583757 -0.007907594 -0.007683071 0.009447566 -0.028025984 -0.001394345 -0.010511128 -0.023294184 0.007460145 0.009597635 0.009186496 0.014178887 0.018789118 0.003352185 -0.017051993 -0.015550034 0.015620758 -0.009684263 -0.009343005 0.017117743 0.007828342 0.007647482 -0.014426053 0.007029534 0.004915503 -0.016463590 -0.006067375 -0.003442488 -0.013151387 -0.007399059 -0.012781454 -0.009860604 0.011143020 0.011996527 0.019151460 -0.004364372 0.000870926 0.018821877 0.000926998 -0.002004829 0.020211371 0.010815572 0.018532121 0.017473503 -0.017779381 -0.015599731 0.005553441 -0.005852674 -0.000783850 -0.006481942 -0.003291749 -0.002469923 0.007022703 0.002311352 0.002166758 -0.005027374 0.005868794 0.002336909 -0.000583492 0.002006038 -0.008330606 -0.004289072 0.005365628 0.001824404 -0.005138622 -0.002323343 -0.002789806 -0.001560671 -0.002856934 0.007931164 0.004142949 -0.000431289 0.007699466 -0.001945311 0.011660813 0.000243168 0.003602111 -0.000016682 -0.007570234 -0.005855777 -0.010363333 -0.000397538 -0.002416165 -0.002769190 -0.003460495 -0.001650966 0.004633271 0.001670852 -0.006179067 0.001782146 -0.000656139 -0.005897405 -0.000787079 0.000790124 -0.002931111 -0.004022531 -0.004291454 -0.001826809 0.005726772 0.002867601 0.008056018 0.000855864 0.003043538 0.007621841 -0.003073480 -0.002784379 0.006359510 -0.003180850 -0.002053429 0.006605611 0.002848968 0.000528194 0.000790614 0.002433629 0.002156159 -0.002090329 -0.001677386 -0.004583489 0.000041026 -0.003042053 -0.001493715 -0.001685816 0.003553088 0.003957543 0.012337648 0.005444591 0.009679691 0.010738149 -0.009657614 -0.008159095 0.028025984 0.008359262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.95871746041 -1105.95873169152 -0.000014231101 -1105.95873121605 0.000000475470 -1105.95873179790 -0.000000581858 -1105.95873182303 -0.000000025123 -1105.95873182679 -0.000000003763 -1105.95873182730 -0.000000000507 -1105.95873182720 0.000000000099 -1105.95873182730 -0.000000000107 -1105.95873183 9 1.100233152620e+03 -7.228077762603e+03 2.694006907635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.902162 -9.901650 -9.900037 -9.896780 -9.895062 -9.894630 -9.885750 -9.883552 -9.881032 -9.880992 -9.879689 -0.864714 -0.858881 -0.846795 -0.837957 -0.773828 -0.762597 -0.751243 -0.743701 -0.734213 -0.704570 -0.673563 -0.670588 -0.655127 -0.653313 -0.631129 -0.602251 -0.573640 -0.562594 -0.556582 -0.541463 -0.526101 -0.517919 -0.508206 -0.500805 -0.487917 -0.476823 -0.469221 -0.458720 -0.457764 -0.440049 -0.435427 -0.429760 -0.423514 -0.422265 -0.408344 -0.397817 -0.389313 -0.383772 -0.378340 -0.370475 -0.366528 -0.365404 -0.359012 -0.356358 -0.351425 -0.347154 -0.341269 -0.328282 -0.325315 -0.322502 -0.316252 -0.315210 -0.302619 -0.298502 -0.293784 -0.290926 -0.288567 -0.283894 -0.276446 -0.254282 -0.237914 -0.220709 -0.210126 -0.204078 -0.199875 -0.181371 -0.175312 -0.165559 -0.150966 -0.046750 -0.031333 -0.024920 -0.014425 0.031352 0.042940 0.052128 0.053439 0.056743 0.071948 0.078330 0.086291 0.088040 0.090761 0.097106 0.105115 0.108386 0.111148 0.118839 0.123594 0.127858 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15.954173 15.954484 15.954594 15.954217 15.954424 15.954150 15.953949 15.955186 15.954253 1.841688 1.827551 1.818695 1.851952 1.963079 1.568603 1.592587 1.904623 1.466220 1.501487 1.615592 1.595720 1.590013 1.652292 1.580717 1.449290 1.578494 1.391533 1.550357 1.414654 1.441239 1.586832 1.419925 1.574068 1.228863 1.358824 1.157678 1.455752 1.428999 1.405080 1.380514 1.025665 0.995936 1.348679 1.405484 1.125720 1.360991 1.273618 1.401761 1.299013 1.235351 1.335469 1.297177 1.297176 1.228033 1.165904 1.175595 1.213139 1.202820 1.342440 1.351753 1.245978 1.479294 1.336997 1.329920 1.291295 1.161401 1.271356 1.367036 1.329317 1.322483 1.162996 1.662633 1.144472 1.774239 1.756305 1.712651 1.545378 1.542177 1.661416 1.368663 1.621684 1.378374 1.737822 1.395808 1.567464 1.344500 1.263324 1.089938 1.272002 1.120438 1.236620 1.181468 1.142828 1.114155 1.243361 1.356917 1.348747 1.211683 1.547804 1.487897 1.446369 1.436552 1.339340 1.308918 1.224243 1.306473 1.375563 1.234323 1.304217 1.464670 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2.669670 2.669092 2.965550 2.988613 2.922576 2.912516 2.960979 2.851667 2.977024 2.944117 2.966259 2.971932 2.945838 3.010081 2.951432 2.800652 2.824049 2.903885 2.672304 2.855983 2.788856 2.609083 2.823962 2.845841 2.719408 2.705238 2.902396 2.821155 2.685909 2.920221 2.848246 2.807970 2.712449 2.697208 2.696457 2.742439 2.787989 2.743238 2.734146 3.183660 2.965325 2.836107 2.817791 2.953390 2.900091 3.271978 2.978517 3.588296 3.623805 3.769425 3.359414 3.956140 57.413216 57.409900 57.418047 57.410482 57.409036 57.410737 57.406714 57.399654 57.401823 57.404664 57.404468 57.395318 57.382989 57.370711 57.390543 57.390127 57.399555 57.400169 57.382292 57.382646 80.073204 80.071816 80.070823 80.068308 80.069733 80.067892 1.100233152620D+03 PT33404.300S 2017-07-23T19:30:44.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15902 0.83124 0.81032 0.73099 0.96210 1.12184 1.06098 0.10964 0.35068 0.28380 1.15901 0.83125 0.81000 0.72807 0.95114 1.12061 1.07484 0.08769 0.35931 0.29641 1.15908 0.83134 0.81693 0.72837 0.96633 1.10663 1.08010 0.21638 0.42160 0.37030 1.15908 0.83134 0.81692 0.72835 0.95581 1.05930 1.13799 0.20082 0.35213 0.45585 1.15981 0.83036 0.88616 0.79185 0.98921 0.97811 0.95240 0.14735 0.35440 0.28948 1.15981 0.83036 0.88601 0.79142 1.02159 0.96576 0.93281 0.19073 0.29452 0.30723 1.17425 0.81424 0.72432 0.60840 0.92614 0.87882 0.87338 0.18376 0.09866 0.08064 1.17425 0.81423 0.72436 0.60732 0.92443 0.87838 0.87512 0.19405 0.10567 0.08765 1.17425 0.81416 0.72114 0.64570 0.88361 0.88089 0.91371 0.15074 0.10998 0.19907 1.17425 0.81416 0.72170 0.64475 0.89742 0.86228 0.91899 0.17496 0.07400 0.21200 1.17424 0.81427 0.73139 0.61876 0.82578 0.90496 0.93661 0.05195 0.14634 0.16576 1.17424 0.81427 0.73147 0.62087 0.80797 0.92865 0.92862 0.04794 0.15515 0.17603 1.17436 0.81402 0.77393 0.23916 0.85828 0.86617 0.87577 -0.08507 -0.01793 -0.03601 1.17436 0.81402 0.77303 0.24607 0.87450 0.88814 0.83736 -0.09601 -0.10495 0.08057 1.17425 0.81406 0.74343 0.53511 0.93773 0.86071 0.86945 0.09770 0.20616 0.14622 1.17426 0.81406 0.74445 0.53299 0.94356 0.87048 0.85064 0.11150 0.13774 0.20277 1.17426 0.81408 0.74344 0.53516 0.91571 0.86246 0.88372 0.12584 0.19187 0.22639 1.17426 0.81405 0.74405 0.54085 0.91594 0.88874 0.85585 0.10315 0.20055 0.25055 1.17436 0.81391 0.75221 0.58331 0.91734 0.83439 0.87185 0.08040 0.19605 0.19584 1.17436 0.81392 0.75263 0.57613 0.91941 0.88973 0.81532 0.06686 0.19405 0.20248 1.17434 0.81398 0.75117 0.52854 0.92936 0.84221 0.86374 0.13844 0.17926 0.12744 1.17434 0.81397 0.75234 0.53145 0.93637 0.87618 0.82287 0.14284 0.08898 0.17595 1.17422 0.81393 0.75495 0.37269 0.90340 0.87700 0.88560 -0.08792 -0.02373 -0.08302 1.17422 0.81392 0.75514 0.37864 0.90936 0.89403 0.86193 -0.11826 -0.12759 0.05510 1.17449 0.81392 0.78596 0.25257 0.88891 0.80293 0.84207 0.08707 0.16463 0.12748 1.17449 0.81392 0.78636 0.25138 0.87299 0.84458 0.81562 0.09485 0.12345 0.15681 0.52079 0.26187 0.51891 0.27632 0.52138 0.26696 0.51895 0.27484 0.51928 0.26657 0.51728 0.27076 0.51705 0.26887 0.51900 0.25967 0.52134 0.26732 0.52111 0.24939 0.52054 0.25186 0.52202 0.25330 0.50199 0.20747 0.50262 0.20767 0.52147 0.23608 0.52158 0.22929 0.51934 0.25278 0.51870 0.24757 0.51346 0.20163 0.51358 0.20256 0.52517 0.27220 0.52434 0.27516 0.49638 0.19084 0.49927 0.20110 0.49685 0.19320 0.49862 0.19894 0.51997 0.28741 0.52018 0.28881 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420610 -0.418327 -0.697054 -0.697583 -0.379116 -0.380237 -0.362602 -0.385467 -0.493251 -0.494501 -0.370046 -0.385213 0.537326 0.512904 -0.384813 -0.382466 -0.472932 -0.487984 -0.419651 -0.404903 -0.348484 -0.315281 0.412870 0.403505 0.059977 0.065551 0.217346 0.204774 0.211657 0.206216 0.214151 0.211962 0.214082 0.221335 0.211336 0.229506 0.227599 0.224686 0.290532 0.289709 0.242444 0.249128 0.227877 0.233735 0.284909 0.283864 0.202624 0.200502 0.312775 0.299625 0.309951 0.302435 0.192623 0.191006 0.00000 -13.93643 -9.97360 -9.95127 -9.94806 -9.93915 -9.93250 -9.93101 -9.91105 -9.90709 -9.90345 -9.90216 -9.90165 -9.90004 -9.89678 -9.89506 -9.89463 -9.88575 -9.88355 -9.88103 -9.88099 -9.87969 -0.86471 -0.85888 -0.84680 -0.83796 -0.77383 -0.76260 -0.75124 -0.74370 -0.73421 -0.70457 -0.67356 -0.67059 -0.65513 -0.65331 -0.63113 -0.60225 -0.57364 -0.56259 -0.55658 -0.54146 -0.52610 -0.51792 -0.50821 -0.50080 -0.48792 -0.47682 -0.46922 -0.45872 -0.45776 -0.44005 -0.43543 -0.42976 -0.42351 -0.42226 -0.40834 -0.39782 -0.38931 -0.38377 -0.37834 -0.37047 -0.36653 -0.36540 -0.35901 -0.35636 -0.35143 -0.34715 -0.34127 -0.32828 -0.32531 -0.32250 -0.31625 -0.31521 -0.30262 -0.29850 -0.29378 -0.29093 -0.28857 -0.28389 -0.27645 -0.25428 -0.23791 -0.22071 -0.21013 -0.20408 -0.19988 -0.18137 -0.17531 -0.16556 -0.15097 -0.04675 -0.03133 -0.02492 -0.01443 0.03135 0.04294 0.05213 0.05344 0.05674 0.07195 0.07833 0.08629 0.08804 0.09076 0.09711 0.10511 0.10839 0.11115 0.11884 0.12359 0.12786 0.12984 0.13331 0.13673 0.13757 0.14219 0.14885 0.15155 0.15228 0.15957 0.16713 0.17081 0.17442 0.17810 0.18453 0.18800 0.19255 0.19855 0.20170 0.20529 0.20645 0.20780 0.21245 0.21443 0.22532 0.22724 0.22929 0.23595 0.23704 0.24246 0.24983 0.25930 0.26470 0.28140 0.28733 0.29623 0.29885 0.30086 0.30511 0.31193 0.31395 0.31552 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1.15905 0.83125 0.80973 0.74330 0.96238 1.14108 1.02447 0.12639 0.38527 0.24758 1.15904 0.83125 0.80882 0.74221 0.94338 1.10283 1.08438 0.09671 0.34211 0.31915 1.15919 0.83122 0.82232 0.75741 0.97090 1.17206 0.97577 0.22879 0.54257 0.20970 1.15911 0.83130 0.81674 0.74704 0.95404 1.00090 1.18432 0.19921 0.26429 0.54265 1.15982 0.83037 0.88548 0.79516 1.00604 0.94247 0.96588 0.17198 0.36482 0.23696 1.15982 0.83038 0.88468 0.79523 1.01224 0.98173 0.91900 0.20307 0.28524 0.31475 1.17429 0.81426 0.72311 0.62271 0.92235 0.86659 0.86727 0.17741 0.09525 0.09019 1.17430 0.81426 0.72329 0.62176 0.91944 0.86791 0.86663 0.18906 0.10169 0.09067 1.17431 0.81420 0.72148 0.65467 0.87248 0.87139 0.90910 0.14340 0.10025 0.20032 1.17430 0.81419 0.72028 0.66007 0.88692 0.85754 0.91099 0.16997 0.07901 0.20055 1.17430 0.81429 0.73008 0.63483 0.81508 0.90290 0.91778 0.05355 0.15079 0.16030 1.17430 0.81430 0.72984 0.63249 0.79903 0.91634 0.92041 0.04897 0.15487 0.16386 1.17443 0.81408 0.77085 0.29633 0.83723 0.84486 0.87939 -0.06296 0.00179 -0.07044 1.17442 0.81409 0.76972 0.29681 0.85707 0.85697 0.85091 -0.09767 -0.02541 0.00932 1.17430 0.81411 0.74247 0.54787 0.91434 0.85744 0.86829 0.13318 0.21448 0.12372 1.17430 0.81411 0.74227 0.54905 0.93460 0.85508 0.85084 0.10708 0.17027 0.18623 1.17431 0.81410 0.74325 0.55022 0.90153 0.84593 0.88879 0.14580 0.18907 0.21018 1.17431 0.81411 0.74398 0.54573 0.90447 0.86592 0.86628 0.09233 0.21179 0.22684 1.17440 0.81395 0.75283 0.59045 0.89576 0.81951 0.88881 0.09049 0.18117 0.19140 1.17440 0.81395 0.75261 0.58694 0.91356 0.84832 0.84153 0.05389 0.19221 0.21624 1.17439 0.81400 0.75186 0.54882 0.90835 0.83414 0.86786 0.13045 0.17372 0.12405 1.17439 0.81398 0.75227 0.54933 0.93460 0.83614 0.84043 0.15408 0.13563 0.13547 1.17429 0.81401 0.74995 0.42505 0.88032 0.86674 0.88070 -0.05571 -0.01784 -0.11688 1.17430 0.81400 0.75094 0.43205 0.89539 0.86650 0.86100 -0.11393 -0.01810 -0.02084 1.17454 0.81398 0.78400 0.28317 0.87377 0.76417 0.86964 0.15179 0.22092 0.07328 1.17453 0.81400 0.78344 0.27645 0.87140 0.85089 0.78804 0.13825 0.07883 0.19007 0.51425 0.27606 0.51368 0.28875 0.51570 0.28306 0.51386 0.28634 0.51357 0.27684 0.51222 0.27959 0.51252 0.28078 0.51326 0.27142 0.51573 0.27499 0.51472 0.26637 0.51509 0.27516 0.51446 0.26577 0.49962 0.21067 0.49990 0.20979 0.51710 0.25410 0.51824 0.24888 0.51531 0.26770 0.51459 0.26695 0.51017 0.21353 0.51026 0.21634 0.51770 0.26387 0.51699 0.24902 0.49593 0.19686 0.49353 0.19032 0.49794 0.21270 0.48264 0.13839 0.50652 0.28689 0.50796 0.29599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.430493 -0.429881 -0.669914 -0.699593 -0.358981 -0.386149 -0.353437 -0.369007 -0.461586 -0.473822 -0.353899 -0.354422 0.514430 0.493762 -0.390198 -0.383831 -0.463180 -0.445752 -0.398776 -0.393650 -0.327646 -0.326311 0.399364 0.358695 -0.009257 0.034101 0.209689 0.197567 0.201241 0.199806 0.209592 0.208195 0.206698 0.215319 0.209281 0.218910 0.209756 0.219771 0.289715 0.290318 0.228808 0.232881 0.216989 0.218460 0.276298 0.273397 0.218425 0.233989 0.307211 0.316151 0.289362 0.378969 0.206581 0.196053 0.00000 -9.88433834e-01 1.69576121e+00 -8.61047199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5123 4.3102 -2.1886 5.4479 -104.8927 -184.4061 -154.8449 -0.1912 -5.0389 -3.1174 43.1552 -36.3582 -6.7970 -0.1912 -5.0389 -3.1174 185.1129 115.2468 -25.0807 -75.9546 3.9283 -23.6615 -17.8587 7.4398 -2.6746 -3.9921 -6377.9987 -5460.0954 -1178.2008 423.0811 -141.2620 652.2492 108.4574 -103.5745 87.3944 -2083.3856 -1486.2457 -1074.6644 45.7488 -40.2454 151.0250 0 -1105.9587318 3.857E-9 1.867E-5 32.084851,-27.0314584,-5.0533925,-0.1421522,-3.7462709,-2.3177167 C01 [X(C20H28N6)] -0.9884338 1.6957612 -0.8610472 @ -0.000013995 0.000027399 0.000012434 0.000009631 0.000060506 -0.000068052 0.000002241 -0.000020167 -0.000002594 -0.000083327 -0.000054783 -0.000038333 -0.000000824 -0.000011515 -0.000014878 -0.000025365 -0.000021612 -0.000029959 -0.000001462 -0.000022491 0.000008580 0.000018106 -0.000012728 -0.000005705 -0.000005487 0.000031201 0.000011919 -0.000015905 0.000008961 0.000004893 0.000016014 -0.000012818 -0.000008602 0.000011246 -0.000015864 -0.000005151 0.000005287 -0.000005171 0.000000663 -0.000000406 -0.000012548 0.000021850 0.000002709 -0.000004416 0.000002781 0.000010714 -0.000008177 -0.000004680 -0.000013085 0.000007692 -0.000004040 0.000001882 -0.000005200 -0.000015305 -0.000006695 0.000002716 -0.000004695 -0.000024826 0.000001013 -0.000000193 0.000023253 0.000001554 0.000023136 -0.000014265 -0.000011348 -0.000015390 0.000004197 0.000004922 -0.000002092 0.000006261 0.000003998 0.000004622 -0.000027902 0.000007286 0.000045815 0.000104615 0.000070126 0.000039562 0.000002856 0.000004688 -0.000000518 -0.000002479 0.000002802 -0.000001224 0.000003390 -0.000002894 0.000008155 -0.000005072 -0.000000633 0.000002689 -0.000000881 0.000000407 -0.000000198 -0.000001935 -0.000002481 0.000004292 0.000001731 -0.000007941 -0.000004061 -0.000000493 0.000000024 -0.000000879 -0.000001639 -0.000003051 0.000012688 0.000001324 0.000007603 0.000012078 0.000000703 0.000001508 0.000003590 -0.000005219 -0.000003736 0.000002199 -0.000000334 -0.000007154 0.000004067 -0.000000171 -0.000030866 0.000030027 -0.000004424 0.000001321 0.000008181 -0.000004235 0.000000257 -0.000008995 0.000004286 0.000001873 0.000000307 -0.000000323 -0.000004090 0.000002623 0.000000326 -0.000000739 0.000006128 0.000003598 0.000002592 -0.000009512 -0.000012423 -0.000001890 -0.000008415 -0.000001231 0.000002054 -0.000006868 0.000018872 0.000004577 0.000003786 0.000008268 0.000010123 -0.000012200 -0.000009529 -0.000011245 0.000005124 0.000012339 0.000018458 0.000000388 0.000000865 -0.000000776 -0.000002206 0.000009218 0.000010671 -0.000007831 324.2541999999998 AuxInfo=1/0/N:7,8,9,10,19,21,20,22,15,17,16,18,11,12,23,24,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:54NNNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s23;s4s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000147805 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H28N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2541999999998 0 1 AuxInfo=1/0/N:7,8,9,10,19,21,20,22,15,17,16,18,11,12,23,24,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:54NNNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s23;s4s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32732.inp" -scrdir="/scratch/" chk=000147805-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 000147805 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000063 0.078876 0.023528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.157814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2327.8789232942 316 736 316 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C20H28N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2541999999998 AuxInfo=1/0/N:7,8,9,10,19,21,20,22,15,17,16,18,11,12,23,24,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:54NNNNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s23;s4s6s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544547 0.1462187 0.1073343 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= 22578 NPrTT= 114156 LenC2= 19507 LenP2D= 59380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.34D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 301 301 301 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1105.44223442413 -1105.50150772842 -0.059273304285 -1105.79081772610 -0.289309997685 -1104.72246844723 1.068349278876 -1105.84381162630 -1.121343179070 -1105.95742794436 -0.113616318062 -1105.95846515958 -0.001037215219 -1105.95878269078 -0.000317531204 -1105.95888475605 -0.000102065272 -1105.95866046426 0.000224291792 -1105.95866556454 -0.000005100282 -1105.95866091118 0.000004653365 -1105.95866933000 -0.000008418816 -1105.95866952318 -0.000000193180 -1105.95866952704 -0.000000003867 -1105.95866952757 -0.000000000526 -1105.95866952762 -0.000000000050 -1105.95866952768 -0.000000000059 -1105.95866953 18 1.100233612796e+03 -7.228079012178e+03 2.694007806561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 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= 740000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 9.27D+02 1.78D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.62D+02 2.37D+00. 162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 8.46D-01 6.32D-02. 162 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 2.56D-04 9.23D-04. 87 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 4.08D-08 1.33D-05. 5 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 4.14D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.56D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 743 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.847 7.287 213.866 3.734 -42.985 211.990 712.410 15.946 370.243 5.732 -148.880 467.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11512S 2017-07-23T20:18:59.000+02:00 -14.01886 -14.01545 -14.00231 -13.98764 -13.96098 -13.93643 -9.97358 -9.95126 -9.94804 -9.93915 -9.93249 -9.93100 -9.91105 -9.90710 -9.90344 -9.90217 -9.90165 -9.90003 -9.89677 -9.89505 -9.89462 -9.88574 -9.88355 -9.88102 -9.88098 -9.87968 -0.86471 -0.85887 -0.84679 -0.83795 -0.77382 -0.76259 -0.75124 -0.74370 -0.73422 -0.70457 -0.67356 -0.67058 -0.65512 -0.65331 -0.63112 -0.60225 -0.57363 -0.56259 -0.55658 -0.54146 -0.52610 -0.51791 -0.50820 -0.50080 -0.48791 -0.47682 -0.46922 -0.45871 -0.45776 -0.44005 -0.43542 -0.42976 -0.42352 -0.42226 -0.40834 -0.39781 -0.38931 -0.38377 -0.37833 -0.37047 -0.36652 -0.36540 -0.35901 -0.35635 -0.35142 -0.34715 -0.34126 -0.32828 -0.32531 -0.32249 -0.31625 -0.31520 -0.30261 -0.29850 -0.29378 -0.29092 -0.28857 -0.28389 -0.27644 -0.25427 -0.23791 -0.22070 -0.21012 -0.20407 -0.19986 -0.18137 -0.17531 -0.16555 -0.15096 -0.04674 -0.03133 -0.02491 -0.01442 0.03136 0.04295 0.05213 0.05345 0.05675 0.07194 0.07833 0.08631 0.08805 0.09076 0.09711 0.10513 0.10839 0.11116 0.11884 0.12360 0.12786 0.12984 0.13332 0.13673 0.13757 0.14219 0.14885 0.15155 0.15229 0.15958 0.16714 0.17082 0.17442 0.17811 0.18453 0.18803 0.19256 0.19857 0.20172 0.20529 0.20646 0.20782 0.21247 0.21445 0.22535 0.22728 0.22933 0.23600 0.23706 0.24248 0.24985 0.25939 0.26477 0.28143 0.28736 0.29630 0.29887 0.30087 0.30514 0.31195 0.31395 0.31554 0.31855 0.32133 0.32980 0.33102 0.33269 0.34055 0.34618 0.35135 0.35604 0.36360 0.36980 0.37579 0.37738 0.38072 0.38557 0.38817 0.39065 0.39610 0.39885 0.40481 0.40821 0.41113 0.41163 0.41737 0.42041 0.42718 0.42952 0.43330 0.43745 0.44446 0.44856 0.45023 0.45683 0.45848 0.46247 0.46837 0.47409 0.48433 0.48907 0.50466 0.50654 0.51548 0.51849 0.52546 0.53293 0.54012 0.55377 0.56356 0.56752 0.57650 0.58752 0.59031 0.60043 0.61349 0.61618 0.62165 0.63708 0.64567 0.65524 0.66009 0.66976 0.67484 0.68080 0.68881 0.70007 0.70866 0.71376 0.72998 0.73967 0.75022 0.76549 0.79210 0.79456 0.80867 0.82346 0.83308 0.84534 0.86937 0.87645 0.88349 0.88595 0.89233 0.90722 0.91814 0.92494 0.94052 0.94308 0.95750 0.96305 0.96679 0.97873 0.98288 0.99489 1.00036 1.01097 1.02157 1.03500 1.05109 1.06257 1.07445 1.07659 1.09430 1.09762 1.09936 1.11420 1.12417 1.12866 1.13520 1.14322 1.14611 1.15838 1.18393 1.18882 1.21933 1.23886 1.25850 1.27220 1.29165 1.29670 1.32089 1.34358 1.34701 1.35745 1.37825 1.40686 1.42234 1.44078 1.49772 1.50591 1.51749 1.53751 1.55358 1.56354 22.29370 22.31762 22.47900 22.52923 22.53916 22.55410 22.58297 22.59395 22.60598 22.61696 22.62647 22.63777 22.65960 22.66472 22.67998 22.69509 22.74259 22.76054 22.79519 22.81452 31.45201 31.48658 31.54125 31.55963 31.56268 31.58197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.430551 -0.429916 -0.669971 -0.699582 -0.359073 -0.386184 -0.353414 -0.369094 -0.461595 -0.473926 -0.354031 -0.354274 0.514637 0.493896 -0.390063 -0.383683 -0.463354 -0.445881 -0.398763 -0.393680 -0.327544 -0.326323 0.399358 0.358661 -0.009074 0.034172 0.209677 0.197573 0.201282 0.199841 0.209602 0.208206 0.206724 0.215324 0.209300 0.218912 0.209709 0.219733 0.289701 0.290298 0.228781 0.232813 0.217034 0.218483 0.276263 0.273378 0.218373 0.233988 0.307202 0.316131 0.289363 0.378961 0.206556 0.196045 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 N N N N N N C C C C C C C C C C C C C C C C C C C C -0.140850 -0.139619 -0.046638 -0.031258 -0.152517 -0.190139 0.053836 0.032028 -0.043788 -0.051878 0.074181 0.075168 0.514637 0.493896 -0.161282 -0.150870 -0.246321 -0.227397 -0.122501 -0.120302 -0.109171 -0.092334 0.399358 0.358661 -0.009074 0.034172 0.00000 1.45120715e+00 -1.39163330e+00 -7.42291480e-01 3.90846596e+02 7.28673093e+00 2.13865753e+02 3.73381762e+00 -4.29854422e+01 2.11990170e+02 -8.0098 -1.5655 -0.0003 -0.0001 0.0003 6.3435 21.9878 22.9118 29.1590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6945 22.5541 29.1313 44.1637 54.3189 64.1554 72.4185 83.6040 93.2440 97.8878 106.1333 123.5749 138.9462 181.4179 191.3044 200.3781 224.4950 226.6042 233.5400 276.1401 285.7848 287.3689 313.5236 347.2871 352.6280 387.3800 398.4407 407.5150 411.9307 422.9992 432.1412 438.7187 446.4142 463.6264 481.1394 493.8123 511.1704 511.9640 522.7068 546.6857 569.1308 571.9336 628.1196 632.7580 647.0597 651.6728 667.5562 713.1333 715.3161 719.5497 741.5405 742.5322 791.5345 798.5275 799.1372 802.9929 811.9985 815.6575 831.4327 833.2393 834.4815 843.3956 866.4773 906.9743 944.9643 949.5403 950.3797 976.9602 982.2300 991.4442 995.5517 997.4564 1027.4994 1030.3572 1041.5007 1056.8092 1073.2226 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