Gaussian 09 GINC-KIMIK2020 CBGUSER 000181757 EM64L-G09RevD.01 19-Sep-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 302.2634999999998 0 1 AuxInfo=1/0/N:9,25,21,22,23,24,17,19,18,20,15,16,11,13,12,14,3,4,8,5,10,6,7,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3/rA:52NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s2;s2;s5;s5;s8;s6;s7;s6;s7;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s2;s3;s3;s4;s4;s5;s1;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4771.inp" -scrdir="/scratch/" chk=000181757.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 000181757 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 14 12 12 12 12 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 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 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 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 4 5 32 3 6 7 26 4 27 28 29 30 8 9 31 11 13 12 14 10 33 34 35 36 37 15 16 17 38 18 39 19 40 20 41 23 42 24 43 21 44 22 45 21 46 22 47 48 49 25 50 25 51 52 1.4956 1.5039 1.0259 1.5426 1.5177 1.5176 1.1249 1.5374 1.1065 1.1104 1.1128 1.1128 1.5503 1.5333 1.1228 1.4034 1.403 1.4057 1.4017 1.5028 1.109 1.1102 1.0957 1.0978 1.0945 1.4044 1.4034 1.3978 1.0879 1.3962 1.0886 1.397 1.0889 1.3987 1.0882 1.3969 1.0876 1.3975 1.0882 1.398 1.0887 1.3991 1.0888 1.3987 1.0888 1.3971 1.0888 1.0876 1.0875 1.3987 1.0887 1.3982 1.0888 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 6 6 7 2 2 2 4 4 27 1 1 1 3 3 29 1 1 1 8 8 9 2 2 11 2 2 12 5 5 5 10 10 33 5 5 5 35 35 36 8 8 15 6 6 17 7 7 18 6 6 19 7 7 20 10 10 23 10 10 24 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 15 15 25 16 16 25 23 23 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 5 32 32 6 7 26 7 26 26 4 27 28 27 28 28 3 29 30 29 30 30 8 9 31 9 31 31 11 13 13 12 14 14 10 33 34 33 34 34 35 36 37 36 37 37 15 16 16 17 38 38 18 39 39 19 40 40 20 41 41 23 42 42 24 43 43 21 44 44 22 45 45 21 46 46 22 47 47 19 48 48 20 49 49 25 50 50 25 51 51 24 52 52 112.5022 109.4294 110.1346 110.7723 112.9056 106.9578 110.0185 108.8099 107.1913 111.3932 110.2855 109.5491 110.1947 109.2672 106.0006 109.015 107.8365 113.097 109.9306 110.1441 106.7485 108.0451 108.8368 111.6167 111.051 108.5242 108.7817 119.545 121.0296 119.4225 118.3882 122.4096 119.1995 111.5643 110.3685 109.1588 109.5919 111.1184 104.8328 111.1268 111.0487 111.6514 107.9884 107.8508 106.9845 120.1119 120.4132 119.4746 120.1864 120.2161 119.5974 120.3652 119.9896 119.6438 120.1957 119.923 119.8779 120.2585 120.4748 119.2666 120.1363 120.0249 119.8388 120.1371 119.9994 119.8635 120.2317 119.8097 119.9584 120.2061 119.8575 119.9364 120.2503 119.8163 119.9331 120.335 119.7075 119.9574 119.7132 120.1562 120.1304 119.6342 120.1396 120.2262 120.2563 119.8319 119.9118 120.2617 119.8013 119.937 119.7341 120.123 120.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 5 5 5 32 32 32 4 4 4 32 32 32 6 6 6 7 7 7 26 26 26 3 3 7 7 26 26 3 3 6 6 26 26 2 2 2 27 27 27 28 28 28 1 1 1 9 9 9 31 31 31 1 1 1 8 8 8 31 31 31 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 5 5 33 33 34 34 8 8 16 16 8 8 15 15 6 6 38 38 7 7 39 39 6 6 40 40 7 7 41 41 10 10 42 42 10 10 43 43 11 11 44 44 12 12 45 45 13 13 46 46 14 14 47 47 15 15 50 50 16 16 51 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 23 23 23 23 24 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 3 29 30 3 29 30 8 9 31 8 9 31 4 27 28 4 27 28 4 27 28 11 13 11 13 11 13 12 14 12 14 12 14 1 29 30 1 29 30 1 29 30 10 33 34 10 33 34 10 33 34 35 36 37 35 36 37 35 36 37 17 38 17 38 19 40 19 40 18 39 18 39 20 41 20 41 15 16 15 16 15 16 23 42 23 42 24 43 24 43 21 44 21 44 22 45 22 45 21 46 21 46 22 47 22 47 25 50 25 50 25 51 25 51 19 48 19 48 20 49 20 49 17 48 17 48 18 49 18 49 24 52 24 52 23 52 23 52 177.4687 -63.2138 54.5825 54.7022 174.0197 -68.1841 -162.5074 76.8088 -43.2641 -40.138 -160.8218 79.1053 67.5575 -55.1314 -171.4332 -168.5431 68.768 -47.5338 -50.8788 -173.5677 70.1305 -107.461 71.9085 127.0013 -53.6291 9.8451 -170.7853 151.75 -28.8493 -83.9368 95.464 34.223 -146.3763 176.8399 58.8329 -58.5228 -60.419 -178.4261 64.2183 55.6659 -62.3411 -179.6968 171.0131 48.9176 -65.7956 -69.6955 168.209 53.4959 49.8293 -72.2663 173.0206 171.2414 51.0127 -68.2968 52.4252 -67.8035 172.887 -66.9456 172.8257 53.5162 179.2683 -0.8484 -0.1115 179.7719 -179.2818 1.3859 0.0885 -179.2438 179.7518 0.1654 0.3314 -179.255 -179.8381 0.2564 -0.4421 179.6524 -76.9271 103.2679 45.6147 -134.1903 161.004 -18.801 -179.809 0.1501 -0.0021 179.9569 179.7612 -0.2785 -0.0451 179.9153 0.0089 179.9213 -179.8752 0.0372 -0.0138 -179.9714 179.574 -0.3837 0.0371 -179.7994 179.3698 -0.4667 0.2371 -179.7836 -179.8563 0.123 0.0365 179.9903 -179.9226 0.0311 0.0582 -179.9315 -179.9022 0.108 0.117 179.9411 -179.7952 0.0289 -0.1953 179.8719 179.7623 -0.1705 -0.1401 -179.9642 179.6963 -0.1279 0.0842 -179.9831 -179.8951 0.0377 -0.0236 179.9369 -179.9773 -0.0168 -0.0238 -179.9843 179.966 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 16662 LenP2D= 50735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.25D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00173 0.00268 0.00281 0.00341 0.00406 0.00498 0.00543 0.00558 0.01440 0.01446 0.01506 0.01744 0.02034 0.02041 0.02062 0.02078 0.02081 0.02085 0.02085 0.02095 0.02103 0.02105 0.02109 0.02110 0.02113 0.02114 0.02114 0.02115 0.02117 0.02118 0.02119 0.02120 0.02123 0.02123 0.02127 0.02142 0.03468 0.03953 0.04133 0.04217 0.04338 0.04794 0.04943 0.05451 0.05461 0.05488 0.05509 0.05654 0.05964 0.06540 0.08380 0.08875 0.09405 0.11761 0.12275 0.12558 0.13004 0.15657 0.15935 0.15959 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16021 0.16032 0.16046 0.16178 0.17549 0.18056 0.18398 0.19710 0.21072 0.21970 0.21988 0.22001 0.22002 0.22004 0.22020 0.22203 0.22754 0.23278 0.23506 0.23607 0.23798 0.24276 0.24959 0.25608 0.28428 0.28628 0.29059 0.29722 0.30390 0.30911 0.31186 0.31412 0.31897 0.32439 0.32517 0.32566 0.32672 0.32708 0.32878 0.33165 0.33437 0.33999 0.34293 0.34462 0.34946 0.34954 0.34955 0.34956 0.34958 0.34965 0.34997 0.35021 0.35035 0.35069 0.35085 0.35098 0.35110 0.35156 0.35337 0.41539 0.41591 0.41617 0.41652 0.41712 0.42030 0.43339 0.45212 0.45266 0.45316 0.45490 0.45593 0.45735 0.45874 0.45908 0.45969 0.46076 0.46111 0.49946 RFO step: Lambda=-1.27151433D-08. 1 2 0.00128252 0.00000072 0.00000040 0.00000005 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 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 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0.20030 -2.96081 2.91029 -0.24425 -1.17156 1.95708 0.85989 -2.29465 -3.11849 1.08900 -0.94817 -0.98944 -3.06515 1.18087 1.03736 -1.03835 -3.07551 3.02562 0.90588 -1.10396 -1.13263 3.03081 1.02097 0.93145 -1.18829 3.08506 3.06349 0.96510 -1.12957 0.97138 -1.12700 3.06152 -1.08945 3.09535 1.00068 3.11758 -0.02506 -0.00491 3.13564 -3.11392 0.04910 0.00862 -3.11155 3.13389 0.00003 0.00459 -3.12927 -3.13019 0.01955 -0.00148 -3.13493 -1.25103 1.87975 0.85369 -2.29872 2.90738 -0.24503 3.12849 -0.02162 -0.00260 3.13047 -3.12907 0.01522 0.00194 -3.13695 -0.00186 3.13914 3.14079 -0.00140 -0.00451 3.13778 3.12931 -0.01159 -0.00560 -3.13811 3.11450 -0.01801 -0.00170 -3.14018 3.13185 -0.00664 0.00093 3.13800 -3.13212 0.00495 0.00039 -3.13891 3.13927 -0.00003 0.00499 3.14010 -3.13600 -0.00090 0.00122 -3.14149 -3.14107 -0.00060 -0.00131 -3.13641 3.13119 -0.00391 0.00184 -3.13863 3.14031 -0.00016 0.00145 3.13886 -3.13561 0.00180 -0.00211 -3.13952 3.13719 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.006894 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.076977e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 4 5 32 3 6 7 26 4 27 28 29 30 8 9 31 11 13 12 14 10 33 34 35 36 37 15 16 17 38 18 39 19 40 20 41 23 42 24 43 21 44 22 45 21 46 22 47 48 49 25 50 25 51 52 1.4818 1.4873 1.0321 1.5553 1.5386 1.5392 1.1106 1.5407 1.1105 1.1064 1.1073 1.1176 1.5579 1.5425 1.1211 1.4173 1.4194 1.4207 1.4174 1.5206 1.1109 1.106 1.104 1.1054 1.1045 1.4204 1.4183 1.4142 1.0976 1.4104 1.0974 1.4117 1.0969 1.4152 1.0949 1.4123 1.0977 1.4142 1.097 1.4133 1.0961 1.4155 1.0961 1.4153 1.0962 1.412 1.0962 1.0958 1.0958 1.415 1.0962 1.4136 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 3 6 6 7 2 2 2 4 4 27 1 1 1 3 3 29 1 1 1 8 8 9 2 2 11 2 2 12 5 5 5 10 10 33 5 5 5 35 35 36 8 8 15 6 6 17 7 7 18 6 6 19 7 7 20 10 10 23 10 10 24 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 15 15 25 16 16 25 23 23 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 5 32 32 6 7 26 7 26 26 4 27 28 27 28 28 3 29 30 29 30 30 8 9 31 9 31 31 11 13 13 12 14 14 10 33 34 33 34 34 35 36 37 36 37 37 15 16 16 17 38 38 18 39 39 19 40 40 20 41 41 23 42 42 24 43 43 21 44 44 22 45 45 21 46 46 22 47 47 19 48 48 20 49 49 25 50 50 25 51 51 24 52 52 116.1493 109.9218 110.1602 111.2746 113.3972 106.7986 111.0024 106.9865 106.9879 113.3213 109.2919 109.7741 109.0691 108.0766 107.1153 109.9785 108.6738 112.4835 108.803 109.8924 106.8946 107.6012 110.8231 111.2377 111.5357 107.6557 107.9673 120.9091 120.6407 118.4411 118.6868 123.1773 118.1318 113.82 107.798 107.8295 109.3324 110.8297 106.9639 110.4563 109.7697 111.6117 109.0066 107.6738 108.2455 120.5106 121.2397 118.247 120.9663 119.3929 119.6408 121.2223 119.1174 119.6588 120.8133 119.442 119.7333 120.8806 120.1724 118.9454 121.0169 119.3484 119.6329 120.9986 119.2518 119.7494 120.0837 119.8693 120.047 120.0847 119.8792 120.036 120.2567 119.8168 119.9245 120.3647 119.6682 119.9668 119.4371 120.2793 120.2826 119.3153 120.3278 120.3569 120.1373 119.899 119.9631 120.1476 119.8424 120.0099 119.4524 120.2649 120.2823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 5 5 5 32 32 32 4 4 4 32 32 32 6 6 6 7 7 7 26 26 26 3 3 7 7 26 26 3 3 6 6 26 26 2 2 2 27 27 27 28 28 28 1 1 1 9 9 9 31 31 31 1 1 1 8 8 8 31 31 31 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 5 5 33 33 34 34 8 8 16 16 8 8 15 15 6 6 38 38 7 7 39 39 6 6 40 40 7 7 41 41 10 10 42 42 10 10 43 43 11 11 44 44 12 12 45 45 13 13 46 46 14 14 47 47 15 15 50 50 16 16 51 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 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 23 23 23 23 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 3 29 30 3 29 30 8 9 31 8 9 31 4 27 28 4 27 28 4 27 28 11 13 11 13 11 13 12 14 12 14 12 14 1 29 30 1 29 30 1 29 30 10 33 34 10 33 34 10 33 34 35 36 37 35 36 37 35 36 37 17 38 17 38 19 40 19 40 18 39 18 39 20 41 20 41 15 16 15 16 15 16 23 42 23 42 24 43 24 43 21 44 21 44 22 45 22 45 21 46 21 46 22 47 22 47 25 50 25 50 25 51 25 51 19 48 19 48 20 49 20 49 17 48 17 48 18 49 18 49 24 52 24 52 23 52 23 176.7173 -64.2782 53.8778 50.821 169.8255 -72.0185 -169.7652 68.0482 -52.0765 -43.9894 -166.1759 73.6993 65.5851 -56.2749 -173.4805 -168.4315 69.7085 -47.4971 -50.8404 -172.7004 70.094 -104.8331 74.0519 127.8694 -53.2456 11.4772 -169.6377 166.751 -13.9998 -67.1211 112.1281 49.2701 -131.4806 -178.6843 62.3904 -54.3327 -56.6999 -175.6252 67.6517 59.4281 -59.4972 -176.2202 173.3738 51.9218 -63.2383 -64.882 173.6659 58.5058 53.3878 -68.0643 176.7756 175.5189 55.2912 -64.7251 55.6584 -64.5693 175.4144 -62.4245 177.3478 57.3315 178.6273 -1.4291 -0.2818 179.6618 -178.4179 2.8116 0.4942 -178.2763 179.5538 -0.0024 0.2663 -179.2899 -179.3413 1.1289 -0.0881 -179.6179 -71.6185 107.7667 48.9766 -131.6381 166.6417 -13.973 179.2554 -1.2338 -0.148 179.3628 -179.2893 0.8632 0.1095 -179.738 -0.1056 179.8605 179.9509 -0.0829 -0.2593 179.7781 179.2946 -0.6681 -0.3208 -179.8008 178.4462 -1.0339 -0.097 -179.919 179.4384 -0.3836 0.0532 179.7941 -179.4562 0.2846 0.0237 -179.8461 179.8705 0.0007 0.2858 179.9138 -179.6802 -0.0522 0.068 -179.9937 -179.9694 -0.0311 -0.0751 -179.7031 179.4044 -0.2236 0.1076 -179.8306 179.9292 -0.0091 0.0828 179.8434 -179.6579 0.1027 -0.1208 -179.8814 179.7488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2634999999998 AuxInfo=1/0/N:9,25,21,22,23,24,17,19,18,20,15,16,11,13,12,14,3,4,8,5,10,6,7,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3/rA:52NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s2;s2;s5;s5;s8;s6;s7;s6;s7;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s2;s3;s3;s4;s4;s5;s1;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4073049 0.0790348 0.0708125 -9.90719 -9.90637 -9.90041 -9.90023 -9.89935 -9.89921 -9.89896 -9.89888 -9.89873 -9.89787 -9.89769 -9.89764 -9.89683 -9.89668 -9.89653 -9.89599 -9.89589 -9.89280 -9.89167 -9.86872 -0.81673 -0.79201 -0.78088 -0.77654 -0.73412 -0.71225 -0.67744 -0.67611 -0.67476 -0.67281 -0.67132 -0.64830 -0.61390 -0.59659 -0.55825 -0.54606 -0.54380 -0.53876 -0.53584 -0.52568 -0.50991 -0.50150 -0.46754 -0.45982 -0.45564 -0.43132 -0.42281 -0.41565 -0.41295 -0.40415 -0.40198 -0.39548 -0.39268 -0.39046 -0.38383 -0.37394 -0.37232 -0.37144 -0.36669 -0.36134 -0.34663 -0.33668 -0.33313 -0.32452 -0.32413 -0.32254 -0.31666 -0.31071 -0.30738 -0.30104 -0.30092 -0.29566 -0.29102 -0.28811 -0.28602 -0.28161 -0.27115 -0.22700 -0.22483 -0.22450 -0.22323 -0.21488 -0.20959 -0.16633 -0.03798 -0.03610 -0.03238 -0.03021 -0.02956 -0.02133 0.07030 0.08370 0.09189 0.09447 0.09653 0.09811 0.10100 0.10329 0.10840 0.11204 0.11898 0.12644 0.13082 0.13369 0.13787 0.13839 0.13994 0.14176 0.14256 0.14425 0.14675 0.15371 0.15818 0.16073 0.16757 0.17110 0.17215 0.17803 0.18338 0.19071 0.19706 0.19948 0.20741 0.20815 0.21512 0.21904 0.22275 0.22530 0.22726 0.23243 0.23360 0.24035 0.24812 0.25339 0.26062 0.26422 0.27215 0.27429 0.27942 0.28556 0.28638 0.29073 0.29277 0.30063 0.30295 0.31339 0.31856 0.32552 0.32917 0.33189 0.33486 0.34012 0.34266 0.34755 0.35235 0.35534 0.35933 0.36164 0.36636 0.37041 0.37251 0.37649 0.37951 0.38003 0.38414 0.38703 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.0196 -0.9127 0.3191 0.9670 -146.5863 -146.2544 -141.8549 -3.6966 -2.6873 0.8292 -1.6878 -1.3558 3.0436 -3.6966 -2.6873 0.8292 8.4411 -40.6367 2.5851 7.6611 27.8663 -33.5808 -42.8595 -3.3599 12.9483 -23.8454 -15774.2024 -2702.3410 -879.2262 -444.2743 -192.9832 60.5186 89.0915 12.6351 101.9564 -3141.4289 -2964.1308 -585.9816 -47.6381 -63.9048 -0.4301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2634999999998 AuxInfo=1/0/N:9,25,21,22,23,24,17,19,18,20,15,16,11,13,12,14,3,4,8,5,10,6,7,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3/rA:52NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s2;s2;s5;s5;s8;s6;s7;s6;s7;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s2;s3;s3;s4;s4;s5;s1;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3982716 0.0765510 0.0682920 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= 287 287 287 287 287 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 16514 LenP2D= 50215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.59D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 285 285 285 285 285 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -983.690944786088 -983.855635475132 -0.164690689043 -984.119770469401 -0.264134994269 -984.119566765208 0.000203704193 -984.124927710295 -0.005360945087 -984.125025741966 -0.000098031672 -984.125053160459 -0.000027418493 -984.125151297921 -0.000098137462 -984.125160032326 -0.000008734405 -984.125158506309 0.000001526018 -984.125160353119 -0.000001846811 -984.125160367436 -0.000000014317 -984.125160368097 -0.000000000661 -984.125160368212 -0.000000000116 -984.125160368249 -0.000000000036 -984.125160368 15 9.796840134633e+02 -6.176880279899e+03 2.266758571795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -7.70749096e-03 -3.59077027e-01 1.25526724e-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 7 6 6 6 6 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 0.002993568 -0.012607352 -0.010881875 0.001130606 0.005490043 -0.006770083 0.002200541 0.005269526 -0.005526877 0.003292755 0.011866888 0.002801603 -0.008787632 0.009292236 0.006260777 0.001724870 0.005184766 -0.008924520 0.007285542 -0.001733073 -0.006539286 -0.004286686 0.006377953 0.002462096 0.002242823 -0.000515956 -0.002918697 -0.005979812 0.007592000 0.004780567 0.000450486 -0.000819716 -0.002550347 -0.000491998 -0.001363659 -0.002390635 -0.000840712 0.003630178 0.004608140 0.002694889 0.001023965 0.004964518 -0.001910562 -0.002192282 0.000723805 0.000190377 0.003065054 -0.001576120 0.002560774 -0.008061933 -0.007070184 -0.007843459 -0.001521480 -0.007305367 -0.002100902 -0.001217197 0.009725470 -0.000948465 0.004752528 0.008983539 -0.000139549 -0.009988095 0.002321306 -0.008864251 0.004247112 0.001836876 0.001310038 -0.010556970 0.003300962 0.008347948 0.005178281 -0.005751426 0.008881127 -0.003783456 -0.001654672 -0.000740335 -0.002119856 0.009261872 0.001464620 -0.002401876 0.001468068 0.001761011 -0.002366041 -0.000945815 -0.001932367 0.000282579 0.003694760 0.001115956 -0.001721630 0.001189288 -0.000316786 0.002596390 0.001419947 -0.000150371 -0.000966595 0.006168292 -0.002773976 -0.003749919 -0.000304844 -0.000776939 -0.002398475 -0.002895683 0.004929630 -0.002910977 -0.001973916 -0.001175685 0.004716834 0.003137849 -0.003444993 -0.003971375 -0.004435872 0.001391168 0.002594044 -0.005294913 0.001929335 -0.002873129 -0.004484356 -0.001851914 0.002995350 0.002870583 0.003821164 0.001355292 0.002425679 -0.004853719 -0.002511066 0.003443850 -0.001703191 0.005240445 -0.000896283 0.001224313 -0.003907126 -0.003246885 -0.003834190 -0.000219334 -0.003349339 -0.001383440 -0.001402862 0.004685597 -0.000932254 0.002717871 0.004218684 -0.000229734 -0.005501837 0.001426523 -0.004974483 0.002583754 0.000975666 0.001216929 -0.004760765 0.001675673 0.003864353 0.002445613 -0.002358005 0.005243584 -0.002354669 -0.000785988 0.012607352 0.004437579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.133998040827 -984.134030211837 -0.000032171011 -984.134030165852 0.000000045985 -984.134030294642 -0.000000128789 -984.134030319279 -0.000000024637 -984.134030320275 -0.000000000996 -984.134030320355 -0.000000000080 -984.134030320359 -0.000000000004 -984.134030320 8 9.787287711315e+02 -6.131969564463e+03 2.244858060839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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 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 V -13.973358 -9.924725 -9.914472 -9.913538 -9.913007 -9.911946 -9.911243 -9.905500 -9.904949 -9.904288 -9.903675 -9.903446 -9.903343 -9.903320 -9.903166 -9.902583 -9.902303 -9.901207 -9.900980 -9.900542 -9.900275 -9.899891 -9.895259 -9.894838 -9.872983 -0.819363 -0.784445 -0.773318 -0.769614 -0.729722 -0.708349 -0.674042 -0.673021 -0.669889 -0.669750 -0.668030 -0.646852 -0.613186 -0.596340 -0.555851 -0.544244 -0.542202 -0.536013 -0.534142 -0.523563 -0.507778 -0.499898 -0.463868 -0.456100 -0.452709 -0.432928 -0.420680 -0.415017 -0.410401 -0.405002 -0.401642 -0.393655 -0.392035 -0.389884 -0.383776 -0.371094 -0.369765 -0.368670 -0.365035 -0.360883 -0.347741 -0.334787 -0.333944 -0.324452 -0.322440 -0.320137 -0.313123 -0.310807 -0.306775 -0.301619 -0.299202 -0.294881 -0.291650 -0.289279 -0.286793 -0.281545 -0.275672 -0.225750 -0.224295 -0.222640 -0.222342 -0.213968 -0.209148 -0.164337 -0.040710 -0.037881 -0.035897 -0.035483 -0.032925 -0.026620 0.068608 0.086947 0.088593 0.091716 0.094415 0.095527 0.097562 0.100127 0.107302 0.111240 0.116295 0.125702 0.129934 0.131439 0.133525 0.135654 0.136488 0.138752 0.140961 0.141593 0.145046 0.149447 0.154404 0.159180 0.161446 0.164769 0.171506 0.176060 0.180953 0.190054 0.191823 0.197710 0.199541 0.205056 0.209442 0.215217 0.217044 0.220746 0.224019 0.226252 0.228892 0.238380 0.245099 0.249750 0.256172 0.258091 0.269473 0.270547 0.276856 0.281034 0.284560 0.288402 0.291613 0.295460 0.295888 0.306164 0.314533 0.322184 0.325029 0.329149 0.333953 0.339259 0.340455 0.347150 0.347549 0.353498 0.355572 0.355886 0.361882 0.365212 0.369028 0.372342 0.372741 0.374543 0.379044 0.383340 0.391374 0.394289 0.398023 0.408225 0.409476 0.412062 0.413436 0.415174 0.423797 0.425823 0.426713 0.430525 0.434859 0.437191 0.444062 0.452787 0.458315 0.464482 0.472334 0.475440 0.478484 0.488726 0.500711 0.505628 0.508294 0.511617 0.517197 0.539745 0.547151 0.556641 0.560729 0.564883 0.577478 0.586866 0.591443 0.600448 0.617188 0.620420 0.630030 0.631245 0.636204 0.640903 0.654629 0.656959 0.667594 0.674024 0.684849 0.699205 0.721409 0.731590 0.736180 0.749960 0.755767 0.778490 0.810643 0.844774 0.853544 0.873192 0.895772 0.909655 0.911739 0.917031 0.922224 0.923677 0.931828 0.940334 0.944982 0.967043 0.973853 0.980667 0.992490 1.012745 1.025844 1.028063 1.040648 1.041697 1.044746 1.063541 1.068770 1.080236 1.092021 1.096015 1.105350 1.120094 1.125376 1.134670 1.153136 1.157024 1.167906 1.182007 1.189455 1.197849 1.220404 1.249100 1.256314 1.270407 1.303570 1.305053 1.336934 1.353522 1.366002 1.388910 1.428990 1.463774 1.495246 1.502136 1.526652 1.605599 22.301765 22.335833 22.386051 22.521344 22.543617 22.557163 22.559505 22.561207 22.562589 22.573050 22.593661 22.643486 22.646439 22.652995 22.661107 22.677856 22.683558 22.692038 22.693196 22.696774 22.735043 22.778643 22.780931 22.792039 31.543908 22.048505 15.960473 15.956836 15.955139 15.955069 15.958090 15.955799 15.955883 15.955665 15.956323 15.955531 15.955931 15.955656 15.954806 15.955881 15.956272 15.956359 15.954417 15.954458 15.954784 15.955077 15.954566 15.956058 15.956640 15.956334 1.694706 1.449179 1.485371 1.491824 1.435782 1.496071 1.558708 1.596435 1.605321 1.605499 1.635367 1.573188 1.419476 1.570951 1.363423 1.441628 1.429849 1.498493 1.503138 1.457616 1.334795 1.373455 0.966395 0.992951 1.049434 1.111876 1.170468 1.267131 1.177160 1.316348 1.304722 1.324585 1.225007 1.284723 1.222462 1.191312 1.189231 1.187927 1.235856 1.230196 1.281016 1.223377 1.161101 1.195062 1.055337 1.053076 1.042426 1.252378 1.269360 1.315337 1.290273 1.408374 1.273086 1.282321 1.342711 1.415784 1.389950 1.153491 1.150498 1.143978 1.134568 1.208423 1.228758 1.635089 1.399530 1.373196 1.371502 1.370723 1.415357 1.451449 1.190689 1.210236 1.357195 1.492969 1.322576 1.353841 1.240561 1.192458 1.224009 1.067594 1.253493 1.179153 1.135003 1.152772 1.138410 1.147456 1.131776 1.180937 1.273349 1.224436 1.191827 1.437528 1.322174 1.252019 1.194812 1.229530 1.281644 1.240632 1.256451 1.231843 1.326880 1.426396 1.625637 1.121042 1.083483 1.285744 1.299933 1.226379 1.199529 1.270129 1.147711 1.115656 1.302363 1.202278 1.262798 1.230001 1.311692 1.248443 1.319528 1.430650 1.266536 1.265563 1.289784 1.375563 1.391800 1.814063 1.449604 1.385301 1.322849 1.549609 1.464440 1.635024 1.752021 1.608144 1.687815 1.584789 1.823873 1.753133 1.626413 1.775530 1.706701 1.667917 1.708314 1.650175 1.602629 1.910710 1.871760 1.756919 1.715869 1.707880 1.791693 2.030322 1.689549 1.935982 1.867219 1.856497 1.978675 2.123246 1.966947 2.075512 2.130809 2.244442 2.083877 2.065927 1.907218 1.973815 2.041508 2.007981 1.911191 2.192430 1.931482 1.928290 1.861395 1.932152 2.014063 1.968319 2.046388 1.903141 2.060462 2.159727 1.889097 2.284588 2.355373 2.820819 2.274911 2.625305 2.944118 2.754823 2.178939 2.039128 2.030176 1.811442 1.905704 2.682279 2.499087 2.333251 2.682353 2.456387 2.444895 2.316009 2.495059 2.306828 2.667024 2.708001 2.949569 2.932797 2.915034 2.922276 2.956398 2.904695 2.872990 2.928363 2.939609 2.857904 2.950786 2.890538 2.924220 3.006466 2.896827 2.892752 3.030742 3.032671 3.008501 2.897040 2.926724 2.818911 2.733020 2.769305 2.691996 2.684214 2.742277 2.649203 2.605752 2.580467 2.670932 2.656790 2.577052 2.591611 2.690602 2.752328 2.704281 2.781383 2.722571 2.755121 2.858135 2.755301 2.759432 2.790548 2.868002 2.962855 2.920547 2.916579 3.161145 3.522087 57.409523 57.407854 57.405484 57.414949 57.412596 57.406653 57.406443 57.406831 57.406539 57.406780 57.412023 57.397668 57.391209 57.393691 57.382362 57.395595 57.395572 57.392176 57.393923 57.398768 57.387527 57.381060 57.381739 57.384701 80.071380 9.787287711315D+02 PT7916.600S 2017-09-19T06:07:22.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.15947 0.83082 0.83929 0.81561 0.89246 1.16543 0.95364 0.08975 0.43080 0.12541 1.17425 0.81392 0.71597 0.69033 0.87378 0.87097 0.90939 0.05068 0.04292 0.24242 1.17428 0.81412 0.72218 0.65347 0.85737 0.90971 0.89733 0.08102 0.18953 0.14762 1.17433 0.81415 0.72729 0.65564 0.82473 0.89547 0.90670 0.03613 0.16999 0.18368 1.17443 0.81410 0.73485 0.55321 0.79245 0.90234 0.87036 -0.00813 0.14759 0.03943 1.17439 0.81387 0.75743 0.37666 0.77495 0.90700 0.91048 0.18354 -0.15352 -0.27126 1.17438 0.81384 0.75461 0.40586 0.89682 0.80523 0.89071 -0.11463 0.06768 -0.19076 1.17424 0.81409 0.72019 0.71262 0.87451 0.91603 0.89537 0.11658 0.22371 0.18709 1.17422 0.81428 0.72739 0.67678 0.92926 0.92007 0.87628 0.22943 0.23066 0.14510 1.17438 0.81393 0.75812 0.36949 0.89908 0.89937 0.79583 -0.12644 -0.19592 0.10269 1.17436 0.81402 0.75253 0.53404 0.78308 0.92620 0.92325 0.24641 0.08200 0.22621 1.17436 0.81399 0.75239 0.53936 0.90887 0.82041 0.90199 0.07471 0.22216 0.22294 1.17433 0.81397 0.75138 0.53918 0.78303 0.93671 0.91731 0.22634 0.09763 0.15134 1.17433 0.81399 0.75007 0.54164 0.92354 0.81914 0.89717 0.09744 0.19098 0.18579 1.17435 0.81402 0.75193 0.53250 0.91796 0.90538 0.80935 0.15395 0.10740 0.24034 1.17437 0.81402 0.75316 0.53501 0.90780 0.91774 0.80393 0.07238 0.23551 0.22615 1.17439 0.81411 0.75551 0.51171 0.77031 0.93374 0.91785 0.23225 0.07507 0.04594 1.17439 0.81410 0.75555 0.51349 0.91833 0.80730 0.89557 0.10451 0.15658 0.09246 1.17438 0.81409 0.75493 0.51909 0.77042 0.92422 0.92756 0.23400 -0.01825 0.14552 1.17438 0.81407 0.75329 0.52711 0.90755 0.81331 0.90231 0.00797 0.21857 0.15234 1.17438 0.81415 0.75448 0.52436 0.77598 0.94088 0.90662 0.22349 0.13330 0.00287 1.17438 0.81413 0.75467 0.52391 0.92197 0.81614 0.88560 0.13841 0.19225 0.02747 1.17439 0.81412 0.75549 0.51168 0.90636 0.91911 0.79601 -0.00422 0.16779 0.19720 1.17439 0.81411 0.75586 0.50778 0.91741 0.90519 0.79835 0.10547 0.03170 0.22395 1.17438 0.81415 0.75466 0.52089 0.92218 0.90144 0.79960 0.13866 0.03637 0.18605 0.50956 0.28565 0.51676 0.29649 0.50967 0.25554 0.51516 0.28988 0.51478 0.26939 0.51458 0.27859 0.51192 0.25306 0.51295 0.28869 0.51065 0.25932 0.51369 0.24750 0.51059 0.26131 0.51715 0.26658 0.52098 0.24088 0.52020 0.24285 0.52039 0.23079 0.52161 0.24093 0.52056 0.23975 0.52016 0.23507 0.52002 0.25215 0.51986 0.25330 0.51986 0.25314 0.52023 0.25254 0.51985 0.24872 0.51988 0.24872 0.52003 0.25304 0.51991 0.25242 0.51995 0.24856 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 N C C C C 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 -0.302679 -0.384635 -0.446630 -0.388118 -0.020613 0.526452 0.496266 -0.634440 -0.723470 0.509469 -0.462097 -0.431186 -0.391232 -0.394106 -0.407179 -0.440070 -0.230872 -0.232275 -0.245940 -0.270897 -0.250504 -0.248929 -0.237925 -0.234199 -0.248381 0.204790 0.186747 0.234791 0.194963 0.215821 0.206833 0.235022 0.198352 0.230032 0.238803 0.228109 0.216277 0.238137 0.236949 0.248824 0.237464 0.239694 0.244774 0.227827 0.226839 0.227005 0.227225 0.231428 0.231396 0.226926 0.227673 0.231489 0.00000 -9.91195 -9.91124 -9.90550 -9.90495 -9.90429 -9.90367 -9.90345 -9.90334 -9.90332 -9.90317 -9.90258 -9.90230 -9.90121 -9.90098 -9.90054 -9.90027 -9.89989 -9.89526 -9.89484 -9.87298 -0.81936 -0.78445 -0.77332 -0.76961 -0.72972 -0.70835 -0.67404 -0.67302 -0.66989 -0.66975 -0.66803 -0.64685 -0.61319 -0.59634 -0.55585 -0.54424 -0.54220 -0.53601 -0.53414 -0.52356 -0.50778 -0.49990 -0.46387 -0.45610 -0.45271 -0.43293 -0.42068 -0.41502 -0.41040 -0.40500 -0.40164 -0.39366 -0.39204 -0.38988 -0.38378 -0.37109 -0.36976 -0.36867 -0.36503 -0.36088 -0.34774 -0.33479 -0.33394 -0.32445 -0.32244 -0.32014 -0.31312 -0.31081 -0.30678 -0.30162 -0.29920 -0.29488 -0.29165 -0.28928 -0.28679 -0.28154 -0.27567 -0.22575 -0.22430 -0.22264 -0.22234 -0.21397 -0.20915 -0.16434 -0.04071 -0.03788 -0.03590 -0.03548 -0.03292 -0.02662 0.06861 0.08695 0.08859 0.09172 0.09442 0.09553 0.09756 0.10013 0.10730 0.11124 0.11630 0.12570 0.12993 0.13144 0.13352 0.13565 0.13649 0.13875 0.14096 0.14159 0.14505 0.14945 0.15440 0.15918 0.16145 0.16477 0.17151 0.17606 0.18095 0.19005 0.19182 0.19771 0.19954 0.20506 0.20944 0.21522 0.21704 0.22075 0.22402 0.22625 0.22889 0.23838 0.24510 0.24975 0.25617 0.25809 0.26947 0.27055 0.27686 0.28103 0.28456 0.28840 0.29161 0.29546 0.29589 0.30616 0.31453 0.32218 0.32503 0.32915 0.33395 0.33926 0.34045 0.34715 0.34755 0.35350 0.35557 0.35589 0.36188 0.36521 0.36903 0.37234 0.37274 0.37454 0.37904 0.38334 0.39137 0.39429 0.39802 0.40823 0.40948 0.41206 0.41344 0.41517 0.42380 0.42582 0.42671 0.43052 0.43486 0.43719 0.44406 0.45279 0.45831 0.46448 0.47233 0.47544 0.47848 0.48873 0.50071 0.50563 0.50829 0.51162 0.51720 0.53974 0.54715 0.55664 0.56073 0.56488 0.57748 0.58687 0.59144 0.60045 0.61719 0.62042 0.63003 0.63124 0.63620 0.64090 0.65463 0.65696 0.66759 0.67402 0.68485 0.69920 0.72141 0.73159 0.73618 0.74996 0.75577 0.77849 0.81064 0.84477 0.85354 0.87319 0.89577 0.90966 0.91174 0.91703 0.92222 0.92368 0.93183 0.94033 0.94498 0.96704 0.97385 0.98067 0.99249 1.01274 1.02584 1.02806 1.04065 1.04170 1.04475 1.06354 1.06877 1.08024 1.09202 1.09602 1.10535 1.12009 1.12538 1.13467 1.15314 1.15702 1.16791 1.18201 1.18945 1.19785 1.22040 1.24910 1.25631 1.27041 1.30357 1.30505 1.33693 1.35352 1.36600 1.38891 1.42899 1.46377 1.49525 1.50214 1.52665 1.60560 22.30176 22.33583 22.38605 22.52134 22.54362 22.55716 22.55951 22.56121 22.56259 22.57305 22.59366 22.64349 22.64644 22.65299 22.66111 22.67786 22.68356 22.69204 22.69320 22.69677 22.73504 22.77864 22.78093 22.79204 31.54391 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 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|V -13.97336 -9.92473 -9.91447 -9.91354 -9.91301 -9.91195 -9.91124 -9.90550 -9.90495 -9.90429 -9.90367 -9.90345 -9.90334 -9.90332 -9.90317 -9.90258 -9.90230 -9.90121 -9.90098 -9.90054 -9.90027 -9.89989 -9.89526 -9.89484 -9.87298 -0.81936 -0.78445 -0.77332 -0.76961 -0.72972 -0.70835 -0.67404 -0.67302 -0.66989 -0.66975 -0.66803 -0.64685 -0.61319 -0.59634 -0.55585 -0.54424 -0.54220 -0.53601 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0.21297 1.17442 0.81415 0.75555 0.51948 0.91493 0.90321 0.78380 0.09030 0.04004 0.23202 1.17442 0.81418 0.75451 0.53420 0.92262 0.89583 0.78455 0.13558 0.02383 0.20441 0.51320 0.27777 0.51415 0.29965 0.51180 0.25724 0.51694 0.28510 0.51319 0.27662 0.51569 0.28445 0.50816 0.25515 0.51215 0.29464 0.51167 0.25684 0.50956 0.25454 0.50806 0.27327 0.51324 0.27067 0.51670 0.25169 0.51614 0.24902 0.51568 0.24078 0.51905 0.23254 0.51637 0.25318 0.51637 0.24878 0.51633 0.25917 0.51629 0.26027 0.51624 0.26063 0.51652 0.26074 0.51599 0.25669 0.51606 0.25686 0.51643 0.26051 0.51628 0.26011 0.51606 0.25700 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 N C C C C 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 -0.297255 -0.350081 -0.457636 -0.385126 -0.027640 0.512832 0.451421 -0.614915 -0.712904 0.501556 -0.455748 -0.395476 -0.392599 -0.420174 -0.393282 -0.433230 -0.227950 -0.232652 -0.231037 -0.248922 -0.248368 -0.244854 -0.235688 -0.227901 -0.244122 0.209030 0.186204 0.230954 0.197966 0.210188 0.199856 0.236689 0.193213 0.231488 0.235901 0.218668 0.216086 0.231607 0.234839 0.243543 0.248413 0.230452 0.234846 0.224498 0.223433 0.223127 0.222745 0.227313 0.227079 0.223060 0.223613 0.226939 0.00000 -5.04231359e-02 -3.50116385e-01 1.07125023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1282 -0.8899 0.2723 0.9394 -146.2049 -144.2571 -144.6866 -2.6531 -2.5046 1.5353 -1.1553 0.7924 0.3629 -2.6531 -2.5046 1.5353 9.6592 -38.5954 -0.7926 2.7006 19.5917 -28.9775 -37.6195 -9.1406 15.1151 -29.0365 -16155.0377 -2793.3727 -841.8602 -428.4073 -209.3653 1.5590 41.6524 -34.5053 33.3048 -3240.4312 -3153.3627 -597.3684 -51.4175 -98.3621 -10.1904 0 -984.1340303 7.109E-9 9.145E-6 -0.8589711,0.5891484,0.2698226,-1.9725161,-1.862108,1.1414931 C01 [X(C24H27N1)] -0.0504231 -0.3501164 0.107125 @ 0.000019178 -0.000045562 0.000006707 -0.000005635 0.000008617 -0.000014749 0.000006174 -0.000012679 -0.000006535 0.000009374 0.000014809 0.000015339 -0.000040650 0.000022614 -0.000002923 -0.000003714 -0.000017325 0.000006016 0.000001054 0.000011049 0.000026789 0.000035749 -0.000018716 0.000013910 0.000001014 -0.000006208 0.000023035 -0.000002241 0.000006616 -0.000006874 0.000007472 0.000011662 -0.000011825 0.000002025 -0.000010755 -0.000014548 -0.000005358 0.000004396 0.000009164 0.000009887 -0.000003096 -0.000013816 -0.000010739 -0.000006783 0.000013746 -0.000009239 0.000007782 -0.000004584 -0.000000916 -0.000006011 0.000001530 -0.000000823 0.000003105 -0.000005455 0.000000006 -0.000002810 -0.000001105 -0.000008386 0.000005093 0.000000784 -0.000001149 -0.000001478 -0.000002522 -0.000002969 0.000001381 0.000001792 0.000002779 -0.000002110 -0.000000331 0.000005153 -0.000006010 0.000000818 0.000003210 -0.000001536 0.000001679 0.000001846 0.000007073 -0.000001825 -0.000003158 0.000007371 0.000001172 0.000002022 0.000003666 0.000002776 -0.000002283 0.000000999 -0.000005483 -0.000000673 0.000003557 0.000000765 0.000004393 -0.000004461 -0.000004508 -0.000000864 0.000012517 -0.000023047 -0.000008470 0.000005600 -0.000001785 -0.000005913 0.000006224 0.000010468 0.000003226 0.000005123 -0.000004565 0.000004476 -0.000001947 -0.000010485 -0.000003623 0.000002531 0.000001247 -0.000003356 -0.000002825 0.000003208 -0.000002320 0.000004608 0.000000848 0.000003208 0.000000154 -0.000007115 -0.000001014 -0.000003973 0.000001708 0.000000346 0.000003091 -0.000001474 0.000001760 -0.000004575 0.000003931 -0.000000254 -0.000000865 -0.000000097 -0.000000775 0.000000122 -0.000000101 -0.000001498 -0.000000977 -0.000002264 -0.000001082 0.000001266 -0.000002152 -0.000000674 0.000000897 -0.000001396 0.000001933 0.000002127 -0.000001556 0.000000804 -0.000001137 0.000001561 0.000001680 -0.000001855 0.000002020 -0.000000991 -0.000000359 0.000002104 302.2634999999998 AuxInfo=1/0/N:9,25,21,22,23,24,17,19,18,20,15,16,11,13,12,14,3,4,8,5,10,6,7,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3/rA:52NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s2;s2;s5;s5;s8;s6;s7;s6;s7;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s2;s3;s3;s4;s4;s5;s1;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000181757 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 302.2634999999998 0 1 AuxInfo=1/0/N:9,25,21,22,23,24,17,19,18,20,15,16,11,13,12,14,3,4,8,5,10,6,7,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3/rA:52NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s2;s2;s5;s5;s8;s6;s7;s6;s7;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s2;s3;s3;s4;s4;s5;s1;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18712.inp" -scrdir="/scratch/" chk=000181757-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 000181757 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 14 12 12 12 12 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 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 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 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000056 0.000015 0.076840 0.020820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.448654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.2486979357 304 708 304 89 89 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 52 52 52 1.00e+00 60 F C24H27N 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 0 302.2634999999998 AuxInfo=1/0/N:9,25,21,22,23,24,17,19,18,20,15,16,11,13,12,14,3,4,8,5,10,6,7,2,1/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,23.3/rA:52NCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s2;s2;s5;s5;s8;s6;s7;s6;s7;s10;s10;s11;s12;s13;s14;s17s19;s18s20;s15;s16;s23s24;s2;s3;s3;s4;s4;s5;s1;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3982716 0.0765510 0.0682920 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= 20910 NPrTT= 105717 LenC2= 16514 LenP2D= 50215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.59D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 285 285 285 285 285 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -983.726663959816 -983.880234867793 -0.153570907977 -984.127482677857 -0.247247810065 -984.127011233798 0.000471444059 -984.133466260855 -0.006455027057 -984.133790565915 -0.000324305060 -984.133821338482 -0.000030772567 -984.134026347194 -0.000205008711 -984.134032123688 -0.000005776494 -984.134028998706 0.000003124982 -984.134034236538 -0.000005237831 -984.134034313059 -0.000000076521 -984.134034314126 -0.000000001067 -984.134034314181 -0.000000000055 -984.134034314243 -0.000000000062 -984.134034314 15 9.787287638371e+02 -6.131969567825e+03 2.244858071738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.47D+02 8.49D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.15D+02 1.89D+00. 156 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.21D-01 4.92D-02. 156 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 6.09D-05 5.58D-04. 82 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.01D-08 1.62D-05. 3 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.12D-12 8.40D-08. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 1.00D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 711 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.868 24.236 262.728 16.127 6.427 197.644 468.290 36.506 495.216 42.665 23.021 400.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7583.400S 2017-09-19T06:39:12.000+02:00 -13.97335 -9.92472 -9.91447 -9.91354 -9.91301 -9.91194 -9.91124 -9.90550 -9.90495 -9.90429 -9.90368 -9.90344 -9.90334 -9.90332 -9.90317 -9.90258 -9.90230 -9.90121 -9.90098 -9.90054 -9.90027 -9.89989 -9.89526 -9.89484 -9.87298 -0.81936 -0.78445 -0.77332 -0.76961 -0.72972 -0.70835 -0.67404 -0.67302 -0.66989 -0.66975 -0.66803 -0.64685 -0.61319 -0.59634 -0.55585 -0.54424 -0.54220 -0.53601 -0.53414 -0.52356 -0.50778 -0.49990 -0.46387 -0.45610 -0.45271 -0.43293 -0.42068 -0.41502 -0.41040 -0.40500 -0.40164 -0.39366 -0.39203 -0.38988 -0.38378 -0.37109 -0.36977 -0.36867 -0.36504 -0.36088 -0.34774 -0.33479 -0.33394 -0.32445 -0.32244 -0.32014 -0.31312 -0.31081 -0.30678 -0.30162 -0.29920 -0.29488 -0.29165 -0.28928 -0.28679 -0.28154 -0.27567 -0.22575 -0.22430 -0.22264 -0.22234 -0.21397 -0.20915 -0.16434 -0.04071 -0.03788 -0.03590 -0.03548 -0.03292 -0.02662 0.06861 0.08695 0.08859 0.09172 0.09442 0.09553 0.09756 0.10013 0.10730 0.11124 0.11630 0.12570 0.12994 0.13144 0.13353 0.13565 0.13649 0.13875 0.14096 0.14159 0.14505 0.14945 0.15440 0.15918 0.16145 0.16477 0.17151 0.17606 0.18095 0.19005 0.19182 0.19771 0.19954 0.20506 0.20944 0.21522 0.21704 0.22075 0.22402 0.22625 0.22889 0.23838 0.24510 0.24975 0.25617 0.25809 0.26947 0.27055 0.27685 0.28104 0.28456 0.28840 0.29161 0.29546 0.29589 0.30616 0.31453 0.32218 0.32502 0.32915 0.33396 0.33926 0.34046 0.34714 0.34755 0.35350 0.35557 0.35589 0.36189 0.36521 0.36903 0.37234 0.37274 0.37454 0.37905 0.38333 0.39137 0.39429 0.39802 0.40822 0.40948 0.41206 0.41343 0.41517 0.42380 0.42583 0.42671 0.43053 0.43486 0.43719 0.44406 0.45279 0.45831 0.46448 0.47233 0.47544 0.47849 0.48873 0.50071 0.50563 0.50830 0.51162 0.51720 0.53975 0.54715 0.55664 0.56073 0.56488 0.57748 0.58687 0.59144 0.60045 0.61719 0.62042 0.63003 0.63125 0.63620 0.64090 0.65463 0.65697 0.66760 0.67403 0.68486 0.69920 0.72141 0.73159 0.73618 0.74996 0.75576 0.77849 0.81064 0.84477 0.85354 0.87319 0.89577 0.90966 0.91174 0.91703 0.92222 0.92368 0.93183 0.94034 0.94498 0.96704 0.97385 0.98067 0.99249 1.01275 1.02585 1.02806 1.04065 1.04170 1.04475 1.06354 1.06876 1.08024 1.09202 1.09601 1.10535 1.12009 1.12537 1.13467 1.15314 1.15702 1.16791 1.18201 1.18946 1.19785 1.22040 1.24910 1.25631 1.27040 1.30357 1.30505 1.33693 1.35352 1.36600 1.38891 1.42899 1.46377 1.49524 1.50214 1.52665 1.60560 22.30176 22.33583 22.38605 22.52134 22.54362 22.55716 22.55950 22.56121 22.56259 22.57305 22.59366 22.64349 22.64644 22.65299 22.66111 22.67786 22.68356 22.69204 22.69320 22.69677 22.73504 22.77864 22.78093 22.79204 31.54391 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 N C C C C 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 -0.297273 -0.350041 -0.457653 -0.385041 -0.027628 0.512800 0.451345 -0.614904 -0.712922 0.501498 -0.455751 -0.395487 -0.392576 -0.420141 -0.393254 -0.433206 -0.227944 -0.232648 -0.231033 -0.248931 -0.248379 -0.244843 -0.235703 -0.227894 -0.244123 0.209020 0.186208 0.230957 0.197942 0.210170 0.199849 0.236686 0.193220 0.231485 0.235910 0.218675 0.216087 0.231616 0.234846 0.243543 0.248411 0.230446 0.234847 0.224493 0.223435 0.223128 0.222750 0.227319 0.227075 0.223066 0.223608 0.226938 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.060587 -0.141021 -0.040488 0.023071 0.172221 0.512800 0.451345 -0.190199 -0.042250 0.501498 -0.224134 -0.160641 -0.149033 -0.171730 -0.162809 -0.198359 -0.003450 -0.009212 -0.007905 -0.026180 -0.021060 -0.017768 -0.012637 -0.004286 -0.017185 0.00000 -5.41538616e-02 3.51785051e-01 -9.96454807e-02 3.10867764e+02 2.42358293e+01 2.62728318e+02 1.61270433e+01 6.42694041e+00 1.97643656e+02 -5.6802 -2.6897 -0.0008 -0.0007 0.0003 4.6591 9.7234 19.6028 22.2996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0404 19.0355 22.1469 32.3412 42.1352 45.8758 50.4772 58.0073 77.7453 96.4225 113.1240 154.1290 161.6407 181.8172 213.6048 218.6649 243.5023 259.5543 291.5696 317.2214 341.6025 367.7306 401.4362 403.9723 404.1623 429.5032 434.3542 468.0992 484.4292 517.4685 556.8801 579.3426 599.8351 614.9832 617.2122 618.1028 632.0102 680.5727 703.9524 706.0699 707.5270 734.6506 752.7368 762.9584 779.9917 816.3380 839.0135 841.6090 848.1153 853.6588 854.3459 854.9650 892.1563 917.6417 921.6327 925.9555 946.3773 974.5907 976.6249 976.8128 989.2076 990.1865 990.5892 993.1580 993.9891 994.1502 1009.3333 1026.1900 1027.5581 1030.0664 1044.3595 1045.3776 1065.2758 1075.7380 1081.9379 1093.8076 1108.3513 1136.4502 1152.2630 1171.0647 1171.2473 1171.9678 1183.7445 1187.4272 1188.1997 1190.9578 1193.3497 1207.6705 1212.2835 1222.3183 1246.3397 1270.6878 1284.0520 1296.7439 1310.9131 1320.6474 1331.2978 1335.6998 1340.2019 1344.8977 1372.6037 1379.4577 1381.6268 1383.3459 1383.9039 1436.3688 1439.1538 1440.7723 1461.3073 1467.3285 1469.6949 1471.2067 1480.2189 1481.3336 1483.6475 1484.5324 1496.7631 1589.8562 1592.0693 1592.7316 1609.1781 1614.1264 1614.4052 2841.5085 2882.1673 2957.8737 2959.3053 2970.5389 2983.6002 3006.8565 3041.7832 3045.1602 3079.8231 3089.4885 3110.9846 3112.7870 3114.9796 3117.7285 3118.2866 3123.2945 3131.5253 3131.6570 3136.9509 3142.1723 3142.5641 3148.4687 3161.0413 3161.3340 3162.5140 3398.3445 4.6827 4.1595 3.6532 4.2687 3.7952 4.0872 3.3242 4.7251 4.1288 3.2756 1.9197 4.7625 4.7523 2.5119 1.6032 2.8851 3.1744 3.2621 4.2400 3.7586 2.7645 2.5700 2.8175 2.8305 2.8206 3.2829 2.5270 3.5543 3.1276 2.9252 3.3312 3.9276 3.6592 5.9077 6.3280 6.0655 4.3679 1.5181 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