Gaussian 09 GINC-KIMIK2023 CBGUSER 000228943 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,20,21,22,23,17,18,9,10,15,16,12,6,19,11,8,13,14,7,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OOONN2CCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s7;s4;s4;s8;s8;s5s11;s5s12;s2s9;s3s10;s11;s13;s14;s17;s18s20;s19;s19;s22;s23;s24s25;s6;s6;s7;s9;s9;s10;s10;s12;s15;s15;s16;s16;s17;s1;s18;s20;s21;s22;s23;s2;s3;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8658.inp" -scrdir="/scratch/" chk=000228943.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 7 40 15 46 16 47 6 9 10 13 14 7 27 28 8 29 11 12 15 30 31 16 32 33 13 17 14 34 18 19 35 36 37 38 20 39 21 41 22 23 21 42 43 24 44 25 45 26 48 26 49 50 1.4413 0.9862 1.4324 0.9765 1.4428 0.9755 1.4954 1.4948 1.4952 1.3904 1.3353 1.5489 1.1098 1.1139 1.514 1.1156 1.4368 1.3728 1.5408 1.1098 1.1127 1.5379 1.1122 1.1124 1.4251 1.4289 1.4382 1.0936 1.4351 1.4842 1.1024 1.1071 1.1043 1.1036 1.3728 1.0892 1.3704 1.0917 1.4037 1.4045 1.4265 1.0893 1.0899 1.3976 1.0911 1.3967 1.0899 1.3983 1.0887 1.3992 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 15 16 6 6 9 13 4 4 4 7 7 27 1 1 1 6 6 8 7 7 11 4 4 4 15 15 30 4 4 4 16 16 32 8 8 13 8 8 14 5 5 11 5 5 12 2 2 2 9 9 35 3 3 3 10 10 37 11 11 20 13 13 21 14 14 22 17 17 21 18 18 20 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 40 46 47 9 10 10 14 7 27 28 27 28 28 6 8 29 8 29 29 11 12 12 15 30 31 30 31 31 16 32 33 32 33 33 13 17 17 14 34 34 11 18 18 12 19 19 9 35 36 35 36 36 10 37 38 37 38 38 20 39 39 21 41 41 22 23 23 21 42 42 20 43 43 24 44 44 25 45 45 26 48 48 26 49 49 25 50 50 108.7547 110.8872 110.1342 111.9981 111.9495 111.7771 118.5813 107.4222 114.0052 110.5377 110.5547 108.3908 105.8329 109.3404 106.137 107.153 110.549 111.8889 111.5293 120.0279 120.3879 119.5809 107.6591 113.6415 110.7961 110.6121 108.466 105.582 108.0545 114.1534 110.5306 109.5466 108.7937 105.6552 117.3249 124.2614 118.4134 119.689 120.5087 119.8019 122.4717 117.5552 119.9728 122.3343 117.8857 119.7777 109.166 110.1141 103.1518 112.7084 111.8301 109.4478 103.2353 109.4311 109.1461 112.7039 112.1617 109.9075 120.6401 119.1049 120.2513 119.8086 118.0609 122.13 120.1874 119.905 119.9071 120.6728 120.768 118.5585 120.487 120.8192 118.6932 119.886 119.7462 120.3648 119.8598 120.1648 119.9723 120.1664 119.7973 120.0357 120.1937 119.8267 119.9793 119.9826 120.0324 119.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 46 46 46 47 47 47 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 14 14 13 13 4 4 4 27 27 27 28 28 28 1 1 6 6 29 29 7 7 12 12 7 7 11 11 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 8 8 17 17 8 8 13 13 8 8 34 34 5 5 11 11 5 5 12 12 11 11 39 39 13 13 41 41 14 14 23 23 14 14 22 22 17 17 42 42 19 19 44 44 19 19 45 45 22 22 48 48 23 23 49 49 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 15 15 15 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 8 29 9 35 36 10 37 38 7 27 28 7 27 28 15 30 31 15 30 31 16 32 33 16 32 33 11 18 12 19 1 8 29 1 8 29 1 8 29 11 12 11 12 11 12 13 17 13 17 14 34 14 34 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 5 18 5 18 20 39 20 39 5 19 5 19 21 41 21 41 22 23 22 23 21 42 21 42 20 43 20 43 24 44 24 44 25 45 25 45 18 43 18 43 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 50 -55.9061 -175.1686 65.5489 70.9073 -53.3236 -170.0478 176.4069 56.1804 -64.13 90.9755 -31.8834 -150.9466 -142.5684 94.5726 -24.4905 -144.7156 92.4198 -26.26 88.7349 -34.1297 -152.8095 82.7877 -39.3423 -158.2718 -150.6363 87.2337 -31.6958 -0.3453 179.4511 1.2788 -179.2687 66.7476 -176.7559 -51.7983 -168.29 -51.7935 73.164 -52.7123 63.7842 -171.2583 -159.8681 20.8017 81.6651 -97.6652 -43.4965 137.1732 -178.2244 1.9934 1.1113 -178.671 179.0726 -1.1752 -0.2606 179.4915 175.349 -61.9595 61.8507 -59.9451 62.7464 -173.4434 55.4061 178.0977 -58.0922 -176.525 -58.5645 66.1135 -51.6057 66.3547 -168.9672 63.4371 -178.6024 -53.9244 -0.8414 179.367 178.954 -0.8377 -179.5356 1.162 0.6843 -178.618 -0.9949 179.5627 179.2512 -0.1912 -179.3936 0.3403 0.4081 -179.858 -43.1677 136.6047 136.2992 -43.9284 -0.095 -179.7925 179.1993 -0.4981 0.195 179.9137 -179.5277 0.1909 -179.4753 1.1574 0.7523 -178.615 179.6626 -0.9737 -0.5643 178.7993 -0.3574 179.918 179.3466 -0.3779 -0.3824 179.9013 178.9809 -0.7353 0.0058 179.8399 -179.3591 0.475 -0.1764 -179.9294 179.5392 -0.2138 0.3655 -179.8814 -179.4683 0.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17103 LenP2D= 52112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.67D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00234 0.00265 0.00314 0.00433 0.00448 0.00536 0.00785 0.01124 0.01252 0.01451 0.01500 0.01653 0.01701 0.01725 0.01739 0.01806 0.01939 0.01951 0.02020 0.02033 0.02072 0.02078 0.02084 0.02094 0.02103 0.02109 0.02113 0.02117 0.02124 0.02148 0.02223 0.02240 0.02356 0.02585 0.04082 0.04119 0.04760 0.04868 0.05252 0.05399 0.05463 0.05509 0.05652 0.05753 0.06083 0.06289 0.08024 0.08857 0.09116 0.09223 0.10830 0.11674 0.12655 0.12700 0.12918 0.13396 0.13886 0.15079 0.15475 0.15936 0.15993 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16019 0.16416 0.17395 0.18647 0.18999 0.19302 0.20431 0.21646 0.21987 0.21992 0.22002 0.22079 0.22136 0.22496 0.23386 0.23426 0.23694 0.24465 0.24719 0.24976 0.24982 0.25361 0.26264 0.26949 0.28480 0.28942 0.30562 0.31491 0.32134 0.32277 0.32319 0.32356 0.32465 0.32600 0.32697 0.32872 0.33009 0.33237 0.33293 0.33408 0.33595 0.34256 0.34604 0.34620 0.34726 0.34832 0.34891 0.34896 0.34919 0.34961 0.34975 0.34989 0.36468 0.37871 0.38585 0.39203 0.39393 0.39770 0.40496 0.41345 0.41551 0.41678 0.42773 0.43304 0.45191 0.45435 0.45716 0.45880 0.46571 0.48615 0.49287 0.49704 0.50102 0.52003 0.52276 0.56211 RFO step: Lambda=-2.52624651D-08. 1 2 0.00089085 0.00000052 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.75749 1.90922 2.77659 1.87192 2.77806 1.86945 2.81171 2.80922 2.81419 2.61485 2.56346 2.96317 2.09809 2.08646 2.87075 2.10290 2.72803 2.63463 2.91696 2.11110 2.08800 2.90136 2.10095 2.08670 2.74204 2.70889 2.71801 2.06204 2.70793 2.82275 2.09877 2.08186 2.09836 2.09865 2.64200 2.07053 2.63858 2.06793 2.68852 2.68760 2.70315 2.07043 2.07021 2.66207 2.06716 2.66735 2.06887 2.67553 2.07100 2.67178 2.07084 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2.09835 2.09863 2.64202 2.07053 2.63859 2.06792 2.68851 2.68763 2.70314 2.07043 2.07022 2.66208 2.06715 2.66735 2.06885 2.67553 2.07100 2.67179 2.07084 2.07089 1.78719 1.90779 1.91505 1.98507 1.99180 1.99338 2.07169 1.89997 1.96688 1.89347 1.93701 1.88241 1.88175 1.86697 1.92608 1.90860 1.94661 1.90081 1.91387 2.11625 2.09349 2.07293 1.95800 1.94251 1.90085 1.91527 1.87930 1.86436 1.94789 1.95471 1.90369 1.90145 1.88491 1.86823 2.04143 2.17190 2.06985 2.10995 2.05249 2.12074 2.14851 2.05204 2.08262 2.12146 2.03956 2.12212 1.94048 1.94000 1.83102 1.93722 1.91939 1.89227 1.84111 1.94165 1.94622 1.93097 1.91176 1.89211 2.10919 2.09346 2.08038 2.10645 2.04732 2.12939 2.08324 2.13302 2.06692 2.10144 2.09411 2.08762 2.09672 2.09811 2.08833 2.10898 2.05578 2.11842 2.10683 2.10295 2.07324 2.09921 2.09035 2.09362 2.10010 2.08846 2.09461 2.08430 2.10032 2.09856 -0.58369 -2.70429 1.47220 1.17564 -0.99189 -3.03352 3.09543 1.00086 -1.11382 1.50336 -0.65341 -2.73573 -2.45061 1.67581 -0.40651 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Displacement|RMS Displacement| 0.000044 0.000007 0.004662 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.243665e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 7 40 15 46 16 47 6 9 10 13 14 7 27 28 8 29 11 12 15 30 31 16 32 33 13 17 14 34 18 19 35 36 37 38 20 39 21 41 22 23 21 42 43 24 44 25 45 26 48 26 49 50 1.4592 1.0103 1.4693 0.9906 1.4701 0.9893 1.4879 1.4866 1.4892 1.3837 1.3565 1.568 1.1103 1.1041 1.5191 1.1128 1.4436 1.3942 1.5436 1.1171 1.1049 1.5353 1.1118 1.1042 1.451 1.4335 1.4383 1.0912 1.433 1.4937 1.1106 1.1017 1.1104 1.1106 1.3981 1.0957 1.3963 1.0943 1.4227 1.4222 1.4304 1.0956 1.0955 1.4087 1.0939 1.4115 1.0948 1.4158 1.0959 1.4138 1.0958 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 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 7 15 16 6 6 9 13 4 4 4 7 7 27 1 1 1 6 6 8 7 7 11 4 4 4 15 15 30 4 4 4 16 16 32 8 8 13 8 8 14 5 5 11 5 5 12 2 2 2 9 9 35 3 3 3 10 10 37 11 11 20 13 13 21 14 14 22 17 17 21 18 18 20 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 40 46 47 9 10 10 14 7 27 28 27 28 28 6 8 29 8 29 29 11 12 12 15 30 31 30 31 31 16 32 33 32 33 33 13 17 17 14 34 34 11 18 18 12 19 19 9 35 36 35 36 36 10 37 38 37 38 38 20 39 39 21 41 41 22 23 23 21 42 42 20 43 43 24 44 44 25 45 45 26 48 48 26 49 49 25 50 50 102.3991 109.3087 109.7219 113.7284 114.1197 114.21 118.6976 108.8534 112.691 108.4866 110.9902 107.8506 107.8222 106.9691 110.3623 109.3611 111.5249 108.9043 109.6567 121.256 119.9435 118.7711 112.1877 111.2964 108.9069 109.7396 107.6729 106.8225 111.6034 111.9942 109.0727 108.947 107.9978 107.0453 116.9655 124.4394 118.5946 120.8894 117.602 121.5086 123.1012 117.573 119.3254 121.5527 116.8615 121.5832 111.1794 111.1538 104.9126 110.9966 109.9718 108.4171 105.4898 111.2484 111.5103 110.6374 109.5355 108.4075 120.8463 119.9455 119.1995 120.6904 117.3014 122.0072 119.3627 122.2094 118.4276 120.4047 119.9853 119.609 120.1336 120.2149 119.6501 120.8348 117.7874 121.3775 120.7115 120.488 118.7912 120.2754 119.7692 119.9554 120.3264 119.6596 120.0132 119.4224 120.3387 120.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 46 46 46 47 47 47 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 14 14 13 13 4 4 4 27 27 27 28 28 28 1 1 6 6 29 29 7 7 12 12 7 7 11 11 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 8 8 17 17 8 8 13 13 8 8 34 34 5 5 11 11 5 5 12 12 11 11 39 39 13 13 41 41 14 14 23 23 14 14 22 22 17 17 42 42 19 19 44 44 19 19 45 45 22 22 48 48 23 23 49 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 7 7 15 15 15 16 16 16 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 13 13 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 8 29 9 35 36 10 37 38 7 27 28 7 27 28 15 30 31 15 30 31 16 32 33 16 32 33 11 18 12 19 1 8 29 1 8 29 1 8 29 11 12 11 12 11 12 13 17 13 17 14 34 14 34 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 5 18 5 18 20 39 20 39 5 19 5 19 21 41 21 41 22 23 22 23 21 42 21 42 20 43 20 43 24 44 24 44 25 45 25 45 18 43 18 43 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 -33.4303 -154.9256 84.3619 67.3647 -56.8267 -173.8027 177.3487 57.337 -63.8224 86.1448 -37.4316 -156.7449 -140.4143 96.0093 -23.304 -146.5087 90.0921 -27.4143 80.0933 -43.3059 -160.8124 81.5626 -40.8887 -159.1926 -145.2235 92.3252 -25.9787 -0.5892 179.173 1.1445 -179.4383 43.9959 164.7544 -74.095 168.5799 -70.6616 50.489 -73.5185 47.24 168.3906 -164.8537 17.1433 76.3934 -101.6096 -44.318 137.6789 -176.4772 3.7867 1.5487 -178.1874 176.983 -3.0283 -1.0695 178.9192 179.2814 -56.4381 63.5308 -56.4501 67.8304 -172.2007 59.4648 -176.2547 -56.2857 -179.3699 -58.9566 60.4937 -55.1877 65.2256 -175.3241 60.75 -178.8367 -59.3865 -0.7619 179.4798 178.9902 -0.768 -179.8182 1.2666 0.4497 -178.4655 -0.3207 -179.7104 179.6911 0.3014 -179.3069 0.3301 0.4646 -179.8984 -9.6032 170.2287 169.8139 -10.3543 0.1838 -179.4573 179.107 -0.5341 0.1725 179.743 -179.4471 0.1234 -179.7087 0.4723 0.4531 -179.366 179.8628 -1.2602 -0.3038 178.5731 -0.5049 179.9221 179.1376 -0.4354 -0.2134 179.796 179.5991 -0.3915 -0.0854 179.5814 -178.9811 0.6857 -0.1831 -179.93 179.8074 0.0606 0.3313 -179.9216 -179.3343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,17,18,9,10,15,16,12,6,19,11,8,13,14,7,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OOONN2CCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s7;s4;s4;s8;s8;s5s11;s5s12;s2s9;s3s10;s11;s13;s14;s17;s18s20;s19;s19;s22;s23;s24s25;s6;s6;s7;s9;s9;s10;s10;s12;s15;s15;s16;s16;s17;s1;s18;s20;s21;s22;s23;s2;s3;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.718494 0.000000 5.009169 6.483638 0.000000 2.911035 3.711449 3.662719 0.000000 4.943091 9.042566 8.721161 6.516325 0.000000 2.440370 4.800531 4.331190 1.495439 5.085546 0.000000 1.441342 5.129443 5.364309 2.454099 4.346843 1.548933 0.000000 2.362797 6.424680 6.414726 3.804773 2.833078 2.517503 1.514035 0.000000 4.006339 2.423862 4.773988 1.494779 7.161799 2.478976 3.243557 4.521773 0.000000 3.872017 4.470286 2.337236 1.495204 7.464891 2.478619 3.701786 4.915585 2.475552 0.000000 3.692534 6.645222 7.500695 4.577261 2.468121 3.292152 2.556168 1.436823 4.912614 5.766665 0.000000 2.657293 7.622399 6.623816 4.681037 2.430092 3.396861 2.505957 1.372834 5.646381 5.559048 2.428293 0.000000 4.781024 8.043027 8.564993 5.907110 1.390352 4.530008 3.841070 2.444445 6.297774 6.992989 1.425120 2.769750 0.000000 4.081229 8.855040 7.859787 6.006509 1.335252 4.627680 3.828566 2.430782 6.885019 6.852110 2.794433 1.438151 2.343558 0.000000 4.511890 1.432381 5.187086 2.450701 8.273213 3.710011 4.101882 5.522126 1.540843 3.213795 6.007118 6.599275 7.429438 7.916145 0.000000 3.627589 5.552167 1.442780 2.454789 7.654906 3.155553 4.014611 5.172624 3.739661 1.537875 6.299812 5.478301 7.438027 6.804068 4.165794 0.000000 4.350143 5.815217 7.822396 4.505877 3.746184 3.495660 3.002004 2.533311 4.388702 5.796750 1.428858 3.762863 2.451624 4.219995 5.453196 6.619934 0.000000 6.099333 8.635726 9.740717 6.920789 2.416317 5.601507 5.031997 3.767971 7.073740 8.031838 2.476677 4.204645 1.435086 3.637229 8.224283 8.641780 2.822059 0.000000 4.961530 10.147767 8.436659 7.107600 2.416484 5.782272 5.033436 3.782389 8.134015 7.788851 4.278560 2.528066 3.698002 1.484164 9.119444 7.499425 5.703573 4.830796 0.000000 5.713067 6.597439 9.048600 5.731442 4.196912 4.759456 4.374334 3.773360 5.417338 6.975352 2.434211 4.861090 2.807556 5.005202 6.468636 7.900886 1.372753 2.428263 6.446170 0.000000 6.472208 8.008419 9.944315 6.840653 3.671426 5.686160 5.233155 4.263622 6.700916 8.016674 2.828669 5.041575 2.427489 4.769247 7.810620 8.832453 2.432545 1.370395 6.075723 1.426500 0.000000 6.199244 11.217075 9.187656 8.084308 2.949192 6.693763 6.155220 4.849729 9.102403 8.646381 5.133147 3.695268 4.300225 2.503673 10.204453 8.393772 6.514476 5.179004 1.403734 7.081267 6.500257 0.000000 4.936717 10.461247 8.539710 7.443808 3.585122 6.284901 5.378827 4.368012 8.560962 8.101326 5.122228 3.041931 4.758111 2.500746 9.362431 7.583734 6.526837 5.954340 1.404464 7.390701 7.143244 2.430832 0.000000 7.198519 12.442472 9.952646 9.209734 4.304664 7.875433 7.338718 6.113691 10.314657 9.670071 6.497376 4.865726 5.675415 3.784805 11.370336 9.254053 7.892199 6.510416 2.424591 8.467561 7.851312 1.397551 2.800410 0.000000 6.149391 11.768317 9.362388 8.655934 4.759955 7.533032 6.703402 5.740125 9.842453 9.189277 6.487913 4.391809 6.027210 3.782014 10.624404 8.530782 7.901453 7.138855 2.424170 8.725822 8.387972 2.799781 1.396703 2.422455 0.000000 7.178296 12.695434 10.033571 9.466453 5.051585 8.246201 7.576023 6.488811 10.649660 9.917411 7.078198 5.148058 6.413957 4.283813 11.561930 9.316684 8.502910 7.380173 2.799663 9.203954 8.701064 2.423268 2.423681 1.398257 1.399198 0.000000 3.396147 4.911240 5.047206 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3.391471 2.512996 3.498304 3.229063 4.509446 4.327340 4.609493 2.859300 3.981293 5.621975 5.368119 5.191650 5.906148 6.480425 5.645395 7.601090 6.906352 7.793473 1.789444 0.000000 2.108144 4.742161 6.287898 2.843180 4.903597 2.197218 1.112807 2.164124 3.064646 4.279169 2.784493 3.336865 4.184194 4.564271 3.917510 4.879009 2.802060 5.192767 5.861981 4.148139 5.182327 7.075873 6.184617 8.315823 7.574306 8.540892 2.491151 3.085425 0.000000 4.610764 2.720551 4.954488 2.159685 8.003741 3.024663 4.077376 5.366247 1.117145 2.671272 5.812140 6.432050 7.186432 7.683467 2.189862 4.148620 5.326124 7.954263 8.897265 6.327804 7.590520 10.070208 9.113489 11.259522 10.415940 11.423129 2.862904 3.796704 3.930673 0.000000 3.557877 2.706884 5.771021 2.120199 6.971552 2.527853 2.900243 4.233801 1.104924 3.412881 4.663989 5.409474 6.109189 6.679435 2.153849 4.595331 4.157883 6.910584 7.963111 5.266622 6.564675 9.170688 8.217532 10.402374 9.575515 10.591161 2.459704 3.597421 2.389541 1.784190 0.000000 4.411586 5.202534 2.578960 2.166545 7.269332 2.666156 4.138339 5.051516 3.056237 1.111776 5.762088 5.633928 6.839600 6.745772 4.057837 2.168355 5.862174 7.796928 7.667865 6.946921 7.845312 8.753659 7.773220 9.772097 8.908192 9.847836 2.956322 2.453115 4.728794 2.895249 3.860416 0.000000 4.475820 4.014847 2.608628 2.124090 8.385258 3.409524 4.572882 5.830922 2.536396 1.104233 6.709049 6.438190 7.943145 7.729234 2.851260 2.150407 6.730918 8.975439 8.626278 7.913582 8.964908 9.849803 8.528099 10.831145 9.648385 10.746117 3.881195 3.586738 4.945088 2.514513 3.613102 1.781880 0.000000 2.317462 7.602572 5.887759 4.444623 3.426726 3.594610 2.681556 2.131706 5.620226 5.124955 3.422723 1.091187 3.864915 2.213576 6.343787 4.655661 4.669201 5.297731 2.811821 5.877672 6.141789 4.212391 2.716710 5.183920 4.065505 5.132362 4.400899 3.285177 3.588286 6.452405 5.511192 5.488260 6.102294 0.000000 4.526880 2.137782 4.526350 2.767025 9.130483 4.215185 4.809473 6.306750 2.201062 2.946806 7.196040 7.053923 8.580211 8.466352 1.110620 3.748034 7.042642 9.605508 9.440396 8.253511 9.466785 10.773431 9.266869 11.793357 10.438171 11.648112 4.683105 4.849272 4.744213 2.595184 3.089756 3.844246 2.280146 6.683518 0.000000 3.567539 2.050772 5.535505 2.802319 8.265928 3.904462 3.906423 5.409239 2.181282 3.717263 6.296529 6.202718 7.697041 7.622715 1.101671 4.376242 6.156713 8.732124 8.643901 7.400772 8.608723 10.005684 8.494936 11.060476 9.717795 10.938393 4.429435 4.746823 3.578416 3.100341 2.461048 4.663472 3.536506 5.880498 1.794510 0.000000 3.236059 6.282207 2.139471 2.763799 6.358268 2.955616 3.673444 4.344746 4.210462 2.189062 5.513884 4.311527 6.387802 5.434497 4.844366 1.110402 6.182068 7.643651 5.989260 7.449923 8.103810 7.181821 5.733379 7.995940 6.728705 7.801593 3.885703 2.303414 4.620048 4.678596 4.849348 2.550152 3.083541 3.757025 4.599638 4.903801 0.000000 3.423226 5.333613 2.142835 2.758990 7.684150 3.684112 4.229879 5.306810 3.856367 2.175065 6.560382 5.408699 7.623679 6.700592 3.893698 1.110556 7.060107 8.900733 7.264956 8.401533 9.240365 8.567190 6.818805 9.345355 7.777234 8.998312 4.654817 3.531655 4.905270 4.436676 4.674893 3.088259 2.476251 4.708565 3.388613 3.877285 1.801424 0.000000 4.120157 5.735411 7.472021 4.071554 4.676985 3.027764 2.715813 2.807307 4.022673 5.339972 2.196229 4.185023 3.478203 4.943897 5.248582 6.239855 1.095675 3.934391 6.427227 2.156335 3.442947 7.341443 7.171399 8.717132 8.576786 9.272877 2.424437 3.781687 2.202506 4.398697 3.149035 5.362948 6.024281 4.888804 6.135379 5.248303 5.921532 6.568966 0.000000 1.010315 4.611891 4.390038 1.985558 5.931521 2.303450 1.945023 3.226247 2.930702 2.939010 4.491095 3.638240 5.689941 5.073823 3.270149 2.924930 4.957953 6.958707 5.954073 6.352725 7.237717 7.329868 5.760038 8.325911 6.986420 8.183773 3.327387 2.716740 2.460613 3.933414 3.132130 3.785637 3.571042 3.156008 3.570217 2.814794 2.816133 2.617637 4.459107 0.000000 7.061802 10.652372 10.267061 8.032874 2.587911 6.563071 6.011347 4.631962 8.628918 8.914310 3.464875 4.799228 2.165503 3.941631 9.906876 9.222654 3.932884 1.094299 4.860360 3.456470 2.183293 4.702745 6.243516 5.970396 7.247485 7.139394 6.231934 6.464654 6.204002 8.997353 7.982292 8.666048 9.910814 5.869817 10.620147 9.752287 8.377550 9.719739 5.028353 7.850223 0.000000 6.510310 7.720274 9.595488 6.397556 5.323317 5.283300 5.094595 4.705293 6.229982 7.518817 3.454978 5.890525 3.941306 6.134116 7.489901 8.487547 2.164751 3.436479 7.585982 1.095626 2.189805 8.127053 8.634916 9.532189 9.970765 10.379589 4.447464 5.828345 4.635371 6.331496 5.338854 7.306010 8.186136 6.818455 8.399289 7.585142 8.104487 8.940402 2.480211 6.920176 4.359755 0.000000 7.687176 9.999731 10.822649 8.065997 4.573186 6.708018 6.364754 5.394188 8.249570 9.065299 3.952476 6.139827 3.453217 5.780195 9.568361 9.765197 3.440741 2.165476 7.001005 2.190155 1.095511 7.103374 8.290320 8.429647 9.452954 9.522426 6.026731 6.918677 6.200794 8.422579 7.448645 8.756266 9.906903 7.215672 10.407074 9.566594 9.138375 10.290759 4.337160 8.307662 2.527661 2.513732 0.000000 6.854308 11.740096 9.584648 8.465902 2.420399 7.144519 6.484056 5.028230 9.549960 9.027725 4.896570 4.111112 3.716854 2.685975 10.625955 8.686858 6.165103 4.253594 2.161420 6.473964 5.647186 1.093893 3.425210 2.187633 3.914260 3.449391 7.367011 6.617693 7.150948 10.122761 9.217905 8.917501 10.120269 4.721836 11.072408 10.299870 7.619319 9.075106 7.083594 7.717548 3.803543 7.551543 6.277526 0.000000 4.093378 9.424647 7.016305 6.328409 4.118801 5.594886 4.711412 4.027966 7.559579 6.803544 5.094670 2.695551 5.069754 2.792406 8.127734 5.991074 6.459029 6.416243 2.191173 7.525197 7.508452 3.444442 1.094798 3.916601 2.163197 3.433357 6.416448 5.137826 5.546620 8.412929 7.506753 7.175178 7.750098 2.050948 8.355275 7.563658 5.034119 5.928361 6.819198 4.859584 6.694363 8.538871 8.512992 4.337577 0.000000 6.003682 0.990580 6.518646 4.092528 10.036255 5.216147 5.811008 7.250737 2.730148 4.578372 7.752703 8.306795 9.194789 9.649988 2.025495 5.794798 7.152526 9.948309 10.837790 8.103722 9.474209 12.103792 10.899301 13.266111 12.180160 13.308381 5.199219 6.090255 5.351980 2.548055 3.090948 5.111309 3.942596 8.197870 2.390977 2.883395 6.545296 5.657030 6.091752 5.232304 11.028274 7.933098 10.259247 12.225270 10.063440 0.000000 5.427629 7.300883 0.989271 4.499755 8.604186 5.122518 6.004871 6.744890 5.672194 3.272714 7.882229 6.624774 8.710244 7.642282 5.946540 2.030108 8.479929 9.928134 7.960631 9.704981 10.372704 9.054725 7.499702 9.650557 8.212748 9.269677 5.914136 4.516961 6.860644 5.885609 6.576873 3.490981 3.530993 5.965768 5.268105 6.175201 2.401237 2.444357 8.147994 4.809415 10.617378 10.287997 11.372438 9.574342 6.817709 7.380528 0.000000 8.527082 13.705841 10.801000 10.321073 4.851237 9.143377 8.481361 7.146536 11.539121 10.705622 7.279801 5.972022 6.201454 4.689277 12.486231 10.062955 8.613162 6.758118 3.451807 8.989747 8.152623 2.172224 3.918035 1.095927 3.437971 2.180640 9.531103 8.491134 9.241551 12.165496 11.324828 10.647745 11.785247 6.222653 12.806508 12.086200 8.959826 10.367171 9.474268 9.360940 6.212210 10.070314 8.728367 2.522471 5.012514 14.228175 10.571178 0.000000 6.479811 11.743474 8.574318 8.616993 5.861856 7.954433 7.179406 6.446707 9.915937 8.875319 7.381751 5.068492 7.067766 4.724286 10.403851 7.821640 8.791964 8.266204 3.451621 9.742254 9.509065 3.916427 2.173487 3.438576 1.095841 2.179400 8.780714 7.361441 8.026074 10.746251 9.942402 9.203882 9.789730 4.506965 10.508002 9.819755 6.864635 7.729467 9.242087 7.150861 8.282136 10.797671 10.425959 5.009991 2.481087 12.380425 8.131998 4.346708 0.000000 8.379724 13.707290 10.364836 10.383708 6.154790 9.473604 8.759090 7.698695 11.693143 10.641018 8.267139 6.332701 7.525804 5.440992 12.391936 9.699559 9.692413 8.422333 3.947603 10.366296 9.792496 3.443246 3.444079 2.184702 2.181835 1.095866 10.114956 8.793446 9.596686 12.430952 11.628856 10.768877 11.643606 6.143905 12.565160 11.884068 8.647851 9.803888 10.367252 9.132700 8.112476 11.460871 10.536569 4.359440 4.335375 14.295184 9.945146 2.516593 2.513869 0.000000 0.2407869 0.1084650 0.0819773 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= 290 290 291 291 291 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 106648 LenC2= 17044 LenP2D= 51822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.22D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 291 291 292 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.86660328919 -1147.97143427441 -0.104830985222 -1148.23134681846 -0.259912544048 -1148.25158424965 -0.020237431192 -1148.25955912191 -0.007974872261 -1148.26165695797 -0.002097836059 -1148.26172942371 -0.000072465738 -1148.26174233917 -0.000012915465 -1148.26181900914 -0.000076669967 -1148.26183190082 -0.000012891680 -1148.26182505716 0.000006843665 -1148.26183298079 -0.000007923637 -1148.26183323782 -0.000000257031 -1148.26183323888 -0.000000001051 -1148.26183323911 -0.000000000237 -1148.26183323916 -0.000000000049 -1148.26183324 16 1.143436254617e+03 -7.107471117800e+03 2.600378663684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -1.26103190e+00 -7.25103143e-01 -5.40663192e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 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 0.004374482 -0.015165950 0.009237281 -0.013497599 0.020992598 0.013237605 -0.009941188 -0.008751674 -0.015891154 -0.000934867 0.007440224 -0.022538425 0.004002601 0.015016712 -0.006459540 -0.000896516 -0.000742317 0.003900591 0.006597009 0.001872202 -0.001278189 -0.016413289 0.010925367 0.004275193 0.006855217 -0.007154389 0.014854496 0.002103480 -0.002786718 0.013538078 -0.005471614 -0.001870455 0.001536597 0.015187766 -0.009794195 0.001575974 0.016576187 0.001620634 -0.004978130 -0.004482958 -0.009116091 0.001948056 0.006929977 0.003222187 0.001230059 -0.005339289 0.001358105 -0.006950982 -0.004590234 -0.016019519 0.004697177 0.013900839 -0.014759210 0.000998056 -0.009860197 0.007990332 0.000136956 0.000437455 0.016844593 -0.004243029 -0.012634788 0.014663432 -0.001285302 0.001698276 0.006069018 -0.006280237 -0.004968623 -0.003238937 0.003883056 0.005391133 0.001895467 -0.008035501 0.001493110 -0.006536700 0.008072772 0.008456132 -0.007156865 0.000853040 -0.003969278 0.001560261 -0.000316022 -0.002471302 0.002626871 0.005757991 -0.000164334 0.002378879 -0.008112967 -0.001268026 -0.002519971 -0.003782965 -0.001239013 -0.005235997 0.001918751 0.003220198 0.000880655 0.000833321 0.005122403 -0.000009722 0.003049457 -0.001227837 0.002095387 0.000014150 0.002517131 -0.007547201 -0.001708361 0.003038420 -0.004501935 -0.006215281 0.003810129 0.006275525 0.003201052 0.000419123 0.006807487 0.006201976 -0.004310025 0.000452167 0.000845547 -0.007083450 -0.000051282 -0.001810464 0.001855652 -0.000992054 -0.000069972 -0.003941869 0.002121234 0.000446133 0.001362134 0.003633595 -0.001165885 -0.001728960 0.002062152 -0.000957970 -0.002834767 0.000426014 0.002856489 -0.007484900 0.001091940 -0.008368478 0.003253102 -0.012110681 0.001112468 0.003167138 -0.000187414 -0.003728233 0.000952993 -0.002909900 0.003865266 0.004032837 -0.003163864 0.000099501 0.022538425 0.006997644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.28021882856 -1148.28024373304 -0.000024904476 -1148.28024375038 -0.000000017343 -1148.28024381840 -0.000000068023 -1148.28024384815 -0.000000029747 -1148.28024385051 -0.000000002362 -1148.28024385055 -0.000000000040 -1148.28024385067 -0.000000000116 -1148.28024385060 0.000000000066 -1148.28024385 9 1.142573374275e+03 -7.073076270773e+03 2.583511654737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771862 -18.771812 -18.752037 -14.026601 -13.990298 -9.963532 -9.956961 -9.956074 -9.946177 -9.943194 -9.943135 -9.941447 -9.939584 -9.929526 -9.925459 -9.915697 -9.914725 -9.913089 -9.912810 -9.906798 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2.800144 2.725563 2.716541 2.827386 2.745755 2.679694 2.732529 2.658923 2.895009 2.743566 2.683362 2.877111 2.749851 2.890629 2.882253 2.928052 2.911273 3.006482 2.778265 2.922885 3.095879 3.142639 2.948550 3.001468 3.290890 3.960240 3.611884 4.611484 4.566394 5.029274 57.410754 57.407560 57.405415 57.409122 57.409430 57.413904 57.403844 57.396960 57.400316 57.389319 57.401021 57.394714 57.400614 57.389842 57.398980 57.398342 57.406094 57.394960 57.389917 57.381804 57.386220 80.070960 80.068485 105.852420 105.852013 105.845213 1.142573374275D+03 PT8887.500S Sat Jan 6 05:46:27 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N 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 -0.471076 -0.424430 -0.447019 -0.136855 -0.020882 -0.480477 -0.206389 0.424360 -0.375254 -0.370159 0.232241 -0.480582 -0.128705 -0.002004 -0.338145 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AuxInfo=1/0/N:26,24,25,20,21,22,23,17,18,9,10,15,16,12,6,19,11,8,13,14,7,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OOONN2CCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s7;s4;s4;s8;s8;s5s11;s5s12;s2s9;s3s10;s11;s13;s14;s17;s18s20;s19;s19;s22;s23;s24s25;s6;s6;s7;s9;s9;s10;s10;s12;s15;s15;s16;s16;s17;s1;s18;s20;s21;s22;s23;s2;s3;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228943 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,24,25,20,21,22,23,17,18,9,10,15,16,12,6,19,11,8,13,14,7,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OOONN2CCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s7;s4;s4;s8;s8;s5s11;s5s12;s2s9;s3s10;s11;s13;s14;s17;s18s20;s19;s19;s22;s23;s24s25;s6;s6;s7;s9;s9;s10;s10;s12;s15;s15;s16;s16;s17;s1;s18;s20;s21;s22;s23;s2;s3;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9527.inp" -scrdir="/scratch/" chk=000228943-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 000228943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000054 0.085686 0.024490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2198.7109946219 308 720 308 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 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8.628919 8.914310 3.464875 4.799228 2.165502 3.941630 9.906876 9.222654 3.932884 1.094299 4.860361 3.456471 2.183294 4.702745 6.243516 5.970396 7.247485 7.139394 6.231934 6.464654 6.204002 8.997353 7.982293 8.666048 9.910814 5.869817 10.620147 9.752287 8.377549 9.719739 5.028353 7.850223 0.000000 6.510309 7.720274 9.595488 6.397555 5.323317 5.283300 5.094595 4.705292 6.229982 7.518817 3.454978 5.890525 3.941306 6.134116 7.489900 8.487547 2.164750 3.436479 7.585983 1.095626 2.189805 8.127054 8.634916 9.532189 9.970765 10.379590 4.447463 5.828344 4.635370 6.331496 5.338854 7.306010 8.186136 6.818456 8.399288 7.585142 8.104487 8.940401 2.480211 6.920176 4.359756 0.000000 7.687176 9.999731 10.822650 8.065997 4.573186 6.708019 6.364754 5.394189 8.249571 9.065300 3.952477 6.139827 3.453216 5.780195 9.568361 9.765197 3.440742 2.165477 7.001006 2.190155 1.095511 7.103375 8.290320 8.429647 9.452955 9.522426 6.026731 6.918677 6.200794 8.422580 7.448645 8.756266 9.906903 7.215672 10.407074 9.566594 9.138375 10.290759 4.337161 8.307663 2.527661 2.513733 0.000000 6.854307 11.740095 9.584648 8.465901 2.420399 7.144519 6.484056 5.028229 9.549960 9.027725 4.896569 4.111112 3.716853 2.685974 10.625954 8.686858 6.165103 4.253593 2.161420 6.473963 5.647186 1.093893 3.425210 2.187634 3.914260 3.449392 7.367011 6.617692 7.150947 10.122761 9.217905 8.917501 10.120268 4.721835 11.072408 10.299870 7.619318 9.075106 7.083593 7.717547 3.803543 7.551543 6.277526 0.000000 4.093378 9.424647 7.016306 6.328408 4.118801 5.594886 4.711413 4.027966 7.559579 6.803545 5.094670 2.695550 5.069754 2.792406 8.127734 5.991074 6.459029 6.416242 2.191172 7.525197 7.508451 3.444441 1.094797 3.916601 2.163197 3.433357 6.416448 5.137826 5.546620 8.412930 7.506754 7.175178 7.750098 2.050948 8.355275 7.563659 5.034119 5.928362 6.819198 4.859584 6.694362 8.538871 8.512992 4.337576 0.000000 6.003682 0.990580 6.518647 4.092529 10.036255 5.216147 5.811008 7.250737 2.730148 4.578372 7.752703 8.306796 9.194789 9.649988 2.025496 5.794798 7.152526 9.948309 10.837791 8.103722 9.474209 12.103792 10.899301 13.266111 12.180161 13.308381 5.199219 6.090256 5.351980 2.548055 3.090948 5.111309 3.942596 8.197871 2.390978 2.883395 6.545297 5.657031 6.091752 5.232305 11.028274 7.933098 10.259247 12.225270 10.063440 0.000000 5.427629 7.300883 0.989270 4.499755 8.604187 5.122518 6.004872 6.744890 5.672194 3.272714 7.882230 6.624774 8.710245 7.642283 5.946539 2.030109 8.479930 9.928134 7.960631 9.704982 10.372705 9.054726 7.499702 9.650557 8.212749 9.269678 5.914137 4.516962 6.860644 5.885609 6.576873 3.490981 3.530993 5.965768 5.268105 6.175202 2.401238 2.444357 8.147994 4.809415 10.617378 10.287997 11.372439 9.574343 6.817710 7.380529 0.000000 8.527082 13.705841 10.800999 10.321072 4.851237 9.143377 8.481361 7.146536 11.539120 10.705622 7.279801 5.972022 6.201454 4.689277 12.486231 10.062955 8.613163 6.758117 3.451806 8.989748 8.152624 2.172224 3.918035 1.095927 3.437971 2.180640 9.531103 8.491134 9.241551 12.165496 11.324828 10.647745 11.785246 6.222652 12.806508 12.086200 8.959825 10.367171 9.474268 9.360940 6.212210 10.070315 8.728367 2.522471 5.012513 14.228175 10.571179 0.000000 6.479811 11.743474 8.574318 8.616993 5.861856 7.954433 7.179407 6.446708 9.915937 8.875319 7.381752 5.068491 7.067767 4.724287 10.403851 7.821640 8.791965 8.266204 3.451621 9.742254 9.509065 3.916427 2.173487 3.438577 1.095841 2.179401 8.780714 7.361441 8.026073 10.746251 9.942403 9.203882 9.789730 4.506965 10.508002 9.819756 6.864635 7.729466 9.242087 7.150861 8.282136 10.797672 10.425959 5.009991 2.481087 12.380426 8.131998 4.346708 0.000000 8.379723 13.707290 10.364835 10.383707 6.154790 9.473604 8.759090 7.698695 11.693143 10.641019 8.267139 6.332700 7.525804 5.440991 12.391935 9.699559 9.692413 8.422332 3.947602 10.366296 9.792495 3.443245 3.444078 2.184701 2.181835 1.095865 10.114956 8.793445 9.596686 12.430952 11.628856 10.768877 11.643606 6.143904 12.565160 11.884069 8.647850 9.803887 10.367252 9.132699 8.112475 11.460871 10.536569 4.359439 4.335375 14.295184 9.945146 2.516592 2.513869 0.000000 C21H24N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,17,18,9,10,15,16,12,6,19,11,8,13,14,7,5,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:50OOONN2CCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s7;s4;s4;s8;s8;s5s11;s5s12;s2s9;s3s10;s11;s13;s14;s17;s18s20;s19;s19;s22;s23;s24s25;s6;s6;s7;s9;s9;s10;s10;s12;s15;s15;s16;s16;s17;s1;s18;s20;s21;s22;s23;s2;s3;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2407869 0.1084650 0.0819773 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= 106648 LenC2= 17044 LenP2D= 51822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.22D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 291 291 292 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.91007085343 -1147.99960800568 -0.089537152242 -1148.24287112848 -0.243263122804 -1148.26631388222 -0.023442753738 -1148.27725579506 -0.010941912843 -1148.28004042852 -0.002784633460 -1148.28017325565 -0.000132827126 -1148.28019106594 -0.000017810299 -1148.28019596377 -0.000004897828 -1148.28024371048 -0.000047746703 -1148.28025578269 -0.000012072214 -1148.28025480426 0.000000978432 -1148.28025593516 -0.000001130905 -1148.28025594486 -0.000000009700 -1148.28025594572 -0.000000000859 -1148.28025594578 -0.000000000062 -1148.28025594582 -0.000000000040 -1148.28025595 17 1.142573173919e+03 -7.073075506253e+03 2.583511081767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 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= 680000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 7.84D+02 1.26D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.85D+02 2.16D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 7.53D-01 5.84D-02. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.71D-04 9.28D-04. 96 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 3.87D-08 1.49D-05. 9 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 5.32D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.56D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.838 54.279 336.454 -11.756 32.972 151.137 575.036 104.876 659.315 -40.774 100.150 266.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8092.500S Sat Jan 6 06:20:30 2018 -18.77186 -18.77180 -18.75205 -14.02659 -13.99031 -9.96354 -9.95696 -9.95608 -9.94619 -9.94319 -9.94313 -9.94146 -9.93958 -9.92953 -9.92547 -9.91570 -9.91473 -9.91310 -9.91282 -9.90680 -9.90583 -9.90486 -9.90433 -9.90402 -9.90205 -9.89605 -0.93850 -0.93773 -0.93151 -0.86475 -0.86108 -0.78122 -0.76845 -0.74679 -0.70415 -0.70331 -0.69409 -0.67584 -0.66934 -0.66094 -0.64397 -0.59929 -0.58176 -0.57933 -0.57046 -0.54134 -0.53471 -0.53313 -0.51387 -0.48584 -0.47750 -0.47298 -0.47030 -0.46292 -0.44796 -0.44128 -0.43338 -0.43082 -0.42241 -0.41260 -0.40707 -0.40369 -0.40252 -0.38859 -0.38433 -0.37811 -0.37150 -0.36968 -0.36728 -0.36564 -0.35956 -0.35519 -0.34104 -0.33576 -0.33046 -0.32802 -0.31950 -0.31173 -0.30242 -0.30138 -0.29425 -0.29337 -0.28682 -0.28219 -0.26909 -0.24699 -0.23442 -0.23139 -0.22294 -0.21990 -0.21573 -0.20223 -0.20199 -0.19702 -0.08892 -0.06137 -0.03361 -0.02484 -0.01101 0.01357 0.02431 0.04287 0.05355 0.06149 0.07162 0.08097 0.08735 0.09658 0.09886 0.10313 0.10573 0.10924 0.11138 0.11401 0.12004 0.12954 0.13242 0.13390 0.13590 0.14105 0.14230 0.14811 0.15412 0.15745 0.16425 0.16613 0.16691 0.17762 0.18248 0.18373 0.19003 0.19800 0.20528 0.20731 0.21278 0.21357 0.22031 0.22208 0.22656 0.22907 0.23117 0.24422 0.25043 0.25618 0.26102 0.26581 0.26943 0.27288 0.27715 0.27999 0.28644 0.28808 0.29371 0.30041 0.30368 0.30852 0.31645 0.32495 0.33020 0.33509 0.33786 0.33892 0.34341 0.34719 0.35199 0.35870 0.35925 0.36367 0.36999 0.37315 0.37429 0.37921 0.38416 0.38829 0.39087 0.39625 0.40014 0.40389 0.40589 0.41216 0.41542 0.41924 0.42633 0.43023 0.43244 0.43367 0.44209 0.44747 0.45053 0.46056 0.46393 0.47635 0.48343 0.49700 0.50570 0.52120 0.53064 0.54234 0.55050 0.56562 0.57432 0.58279 0.58904 0.59522 0.60641 0.62148 0.62445 0.63412 0.63543 0.63773 0.64477 0.65714 0.66227 0.68893 0.69577 0.69966 0.70666 0.70744 0.72148 0.74368 0.75020 0.76767 0.77571 0.78957 0.81205 0.81380 0.83445 0.84267 0.85563 0.86504 0.88195 0.88623 0.88904 0.90969 0.91455 0.92291 0.93334 0.94879 0.95354 0.95758 0.96038 0.97568 0.98407 0.99193 1.00468 1.01104 1.01893 1.02919 1.04205 1.04707 1.05338 1.05588 1.06368 1.08368 1.10602 1.10919 1.11823 1.13213 1.15715 1.16270 1.17363 1.18542 1.18645 1.21901 1.22456 1.23269 1.23833 1.26576 1.29562 1.31800 1.32815 1.34342 1.36492 1.42496 1.46416 1.48164 1.50262 1.51290 1.52313 1.63111 1.63646 1.77655 22.28763 22.42082 22.46650 22.49430 22.49802 22.54287 22.56254 22.56482 22.57124 22.59711 22.61442 22.61606 22.62643 22.64758 22.68306 22.69039 22.70805 22.73670 22.77092 22.78461 22.80680 31.51160 31.57981 41.46424 41.46699 41.56059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N 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 -0.471406 -0.431584 -0.452733 -0.186595 -0.056459 -0.467504 -0.194151 0.410094 -0.348988 -0.359793 0.239784 -0.462050 -0.108173 0.031871 -0.328204 -0.320004 -0.392484 -0.327412 0.334160 -0.273922 -0.232614 -0.370773 -0.375615 -0.232602 -0.251998 -0.239781 0.237639 0.248487 0.208549 0.202483 0.230138 0.232054 0.228151 0.276946 0.192597 0.233274 0.208756 0.197056 0.223487 0.353351 0.263203 0.227741 0.232051 0.280354 0.227476 0.335791 0.351901 0.225435 0.224309 0.227705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.118054 -0.095793 -0.100832 -0.186595 -0.056459 0.018623 0.014399 0.410094 0.083632 0.100412 0.239784 -0.185104 -0.108173 0.031871 0.097668 0.085808 -0.168997 -0.064209 0.334160 -0.046181 -0.000563 -0.090419 -0.148139 -0.007167 -0.027689 -0.012076 0.00000 1.13845953e+00 -3.36400254e-01 9.99114790e-01 3.34837711e+02 5.42791894e+01 3.36454474e+02 -1.17563749e+01 3.29719165e+01 1.51137185e+02 -3.0842 -0.0004 0.0002 0.0006 1.4012 4.5295 16.6556 18.1811 22.2678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5456 18.1556 22.2407 40.5414 49.1446 56.3478 73.5201 76.6179 80.5268 93.2956 100.1984 140.2793 168.3855 180.8385 182.2239 211.2831 227.5117 236.2439 269.1816 274.7897 289.6868 305.1175 313.1276 324.6283 341.8876 365.2142 402.1985 404.0723 421.4175 458.6908 465.7588 484.2876 514.3188 517.0859 547.9196 559.4892 588.2266 611.0271 617.6151 638.2404 677.1515 686.8144 698.2757 712.8275 758.7368 770.1174 782.1189 798.2473 799.3990 816.3900 842.2242 854.6277 856.0694 858.7056 877.0739 906.6968 935.4414 938.4962 959.8431 963.0619 979.9517 986.2082 989.1144 994.3309 995.6954 998.4968 1007.5059 1019.4795 1023.3556 1025.3741 1035.8769 1048.1787 1065.5886 1072.1651 1079.3883 1085.3515 1114.8691 1138.3503 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