Gaussian 09 GINC-KIMIK2123 CBGUSER 000089914 EM64L-G09RevD.01 17-Jun-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 314.2741999999998 0 1 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,7,8,15,16,4,5,6,3,23,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21783.inp" -scrdir="/scratch/" chk=000089914.chk nprocshared=8 mem=31GB #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 000089914 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 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 12 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 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 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 0 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 (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 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 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 21 22 22 24 25 26 23 46 47 3 4 5 6 7 8 9 12 10 13 11 14 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 23 36 24 37 25 38 26 39 24 40 25 41 26 42 43 44 45 1.4102 1.0113 1.0114 1.5958 1.4915 1.6126 1.6126 1.3455 1.3456 1.3949 1.395 1.3386 1.3385 1.3385 1.3385 1.3948 1.083 1.3949 1.0828 1.3948 1.0858 1.3949 1.0815 1.3949 1.0816 1.395 1.0859 1.3948 1.0807 1.3949 1.0807 1.395 1.0872 1.395 1.0871 1.3948 1.0861 1.3947 1.0862 1.3948 1.0862 1.3948 1.0861 1.3949 1.0862 1.3948 1.0863 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 46 3 3 3 4 4 5 2 2 7 2 2 9 2 2 10 2 2 11 3 3 15 3 3 16 4 4 17 5 5 18 6 6 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 23 9 9 24 10 10 25 11 11 26 12 12 24 13 13 25 14 14 26 1 1 15 17 17 20 18 18 21 19 19 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 26 26 26 46 47 47 4 5 6 5 6 6 7 8 8 9 12 12 10 13 13 11 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 25 38 38 26 39 39 24 40 40 25 41 41 26 42 42 15 16 16 20 43 43 21 44 44 22 45 45 120.0362 120.0361 119.9276 104.5299 110.6145 110.6372 116.3705 116.3438 98.4515 116.1456 116.1392 127.7152 120.0019 120.0029 119.9952 115.4992 115.5178 128.983 115.5011 115.5129 128.986 116.1451 125.8287 117.8416 116.148 125.9186 117.7588 120.0083 122.9446 116.8864 115.506 126.3757 117.93 115.511 126.1478 118.2234 119.9887 122.5665 117.3744 115.5025 127.6319 116.7508 115.4941 127.6371 116.7522 120.0069 119.3204 120.6649 119.9966 119.3332 120.6628 119.9971 120.0349 119.9589 120.0013 120.0253 119.9633 119.9958 120.0256 119.9723 120.006 120.0211 119.9686 120.0041 120.048 119.9418 120.0095 120.0422 119.9422 120.0065 120.0052 119.9882 120.0047 119.9989 119.9951 120.0031 119.9978 119.9974 120.0037 120.0015 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 47 47 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 2 2 14 14 2 2 11 11 3 3 27 27 3 3 28 28 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 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 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 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 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 15 16 15 16 7 8 7 8 7 8 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 27 15 27 16 28 16 28 17 29 17 29 20 32 20 32 18 30 18 30 21 33 21 33 19 31 19 31 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 25 38 25 38 26 39 26 39 24 40 24 40 25 41 25 41 26 42 26 42 1 16 1 16 1 15 1 15 20 43 20 43 21 44 21 44 22 45 22 45 17 43 17 43 18 44 18 44 19 45 19 45 179.9483 -0.0694 0.0751 -179.9426 90.0003 -90.0539 -35.9959 143.9499 -144.0227 35.9231 -92.3049 87.6716 30.0013 -150.0222 145.3766 -34.6469 149.0516 -30.9638 29.9953 -150.0201 -95.0621 84.9225 -149.0472 30.9175 -29.9922 149.9724 95.0841 -84.9513 179.9565 -5.1137 0.018 174.9478 -179.9526 4.9812 -0.0141 -175.0803 179.9871 4.7403 0.0105 -175.2362 -179.9762 -3.1073 0.0004 176.8692 179.9918 5.1137 0.0097 -174.8684 -179.9861 -4.0395 -0.004 175.9426 179.9867 -4.0531 0.0278 175.988 -179.9817 4.1039 -0.0227 -175.9371 -0.018 178.9739 -175.37 3.6219 0.0102 -179.0071 175.4958 -3.5215 -0.0104 -178.9121 175.5177 -3.3839 -0.0076 -178.8512 175.3259 -3.5177 -0.0156 179.074 -176.3138 2.7758 -0.0113 179.2431 -177.0399 2.2145 -0.0038 179.0941 -176.4096 2.6883 0.0055 -179.0914 176.383 -2.7139 179.9983 0.016 1.0202 -178.9621 -179.9943 -0.012 -0.9903 178.992 -0.0005 -179.5813 178.902 -0.6788 0.0009 -179.5229 178.8452 -0.6786 0.0021 179.596 -179.088 0.5059 0.0114 179.5922 -179.2434 0.3374 0.0051 179.5289 -179.0938 0.43 0.0032 -179.5907 179.1011 -0.4929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 282 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 17686 LenP2D= 56433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.33D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.01256 0.01424 0.01468 0.01556 0.01735 0.01865 0.01936 0.01973 0.02046 0.02097 0.02099 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02159 0.02166 0.02199 0.02289 0.02290 0.02305 0.02315 0.02374 0.02411 0.02492 0.02516 0.02560 0.02650 0.02763 0.02771 0.02882 0.02906 0.06300 0.08188 0.09365 0.15281 0.15913 0.15983 0.15989 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16043 0.16051 0.16061 0.17555 0.20255 0.21279 0.21980 0.21997 0.22000 0.22006 0.22008 0.22019 0.22085 0.22990 0.23056 0.23207 0.23520 0.23793 0.24677 0.24943 0.24999 0.26216 0.28575 0.31688 0.33154 0.34942 0.35096 0.35144 0.35196 0.35248 0.35257 0.35260 0.35262 0.35265 0.35267 0.35271 0.35282 0.35308 0.35493 0.35680 0.35759 0.35788 0.35928 0.36215 0.37664 0.42210 0.42490 0.42594 0.42687 0.42797 0.43668 0.43958 0.44036 0.44183 0.45738 0.45752 0.46039 0.46374 0.46480 0.46484 0.46486 0.46489 0.46502 0.46589 0.46650 0.47296 0.54188 0.55225 0.55310 0.55814 0.56773 0.56899 RFO step: Lambda=-1.94202222D-07. 1 2 0.00111658 0.00000042 0.00000022 0.00000015 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 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 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 2.63964 1.91884 1.91884 2.94443 2.94858 2.94986 2.94983 2.68164 2.68121 2.68201 2.68238 2.68211 2.68137 2.68182 2.68178 2.65796 2.06998 2.65847 2.06989 2.66748 2.06934 2.66708 2.06968 2.66752 2.06958 2.66691 2.06942 2.66755 2.06929 2.66710 2.06940 2.69102 2.07359 2.69072 2.07360 2.67063 2.07151 2.67091 2.07142 2.67057 2.07143 2.67102 2.07150 2.67050 2.07149 2.67078 2.07147 2.07077 2.07078 2.07079 2.10891 2.10894 2.06486 1.79771 1.97124 1.97084 1.97179 1.97180 1.78752 2.11401 2.11751 2.04027 2.11103 2.10773 2.05512 2.10933 2.10974 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-0.00018 0.00031 -0.00011 0.00011 0.00004 0.00014 0.00008 -0.00009 -0.00002 -0.00015 -0.00008 -0.00026 0.00016 -0.00028 0.00014 -0.00010 -0.00003 -0.00014 -0.00007 0.00010 0.00003 0.00011 0.00004 2.63966 1.91884 1.91884 2.94458 2.94860 2.94967 2.94962 2.68168 2.68125 2.68200 2.68235 2.68211 2.68143 2.68179 2.68186 2.65793 2.06998 2.65845 2.06988 2.66744 2.06933 2.66706 2.06971 2.66753 2.06961 2.66688 2.06943 2.66751 2.06929 2.66703 2.06940 2.69103 2.07357 2.69072 2.07358 2.67063 2.07150 2.67092 2.07139 2.67058 2.07140 2.67101 2.07148 2.67052 2.07146 2.67083 2.07144 2.07076 2.07077 2.07078 2.10890 2.10892 2.06485 1.79817 1.97137 1.97097 1.97142 1.97141 1.78753 2.11402 2.11758 2.04025 2.11110 2.10771 2.05521 2.10919 2.10983 2.05588 2.11253 2.10657 2.05581 2.12874 2.08823 2.06621 2.12860 2.08823 2.06635 2.11561 2.08941 2.07815 2.11560 2.09021 2.07736 2.11534 2.09091 2.07693 2.11592 2.08888 2.07837 2.11521 2.08854 2.07942 2.11552 2.08809 2.07956 2.10538 2.08926 2.08851 2.10545 2.08922 2.08848 2.10127 2.08643 2.09546 2.10078 2.08647 2.09591 2.10103 2.08633 2.09580 2.10104 2.08658 2.09555 2.10122 2.08634 2.09561 2.10099 2.08645 2.09572 2.11279 2.11307 2.05731 2.07697 2.10310 2.10308 2.07728 2.10279 2.10308 2.07727 2.10278 2.10309 -3.12186 0.01496 -0.01550 3.12132 1.47350 -1.50188 -0.65907 2.64873 -2.67733 0.63047 -1.51105 1.48225 0.62149 -2.66840 2.64009 -0.64980 2.67573 -0.60686 0.64354 -2.63906 -1.48224 1.51835 -2.64743 0.63512 -0.61551 2.66704 1.51027 -1.49036 -3.01932 0.11824 -0.03687 3.10069 3.01885 -0.11980 0.03674 -3.10190 3.02407 -0.11253 0.02644 -3.11016 -3.02468 0.11071 -0.02676 3.10863 3.03408 -0.10295 0.02925 -3.10777 -3.03319 0.10451 -0.02841 3.10928 -3.03382 0.10438 -0.02921 3.10900 3.03389 -0.10268 0.02878 -3.10779 0.01465 -3.13592 -3.12297 0.00965 -0.01439 3.13563 3.12429 -0.00888 -0.00943 3.13868 3.12720 -0.00787 -0.01145 3.13786 3.12560 -0.00827 0.01108 -3.13772 -3.12715 0.00723 0.01006 -3.13872 -3.12536 0.00905 0.00978 -3.13882 -3.12793 0.00665 -0.01023 3.13879 3.12637 -0.00779 -3.13710 0.00912 0.01347 -3.12350 3.13697 -0.00925 -0.01305 3.12392 -0.00804 -3.14101 3.12700 -0.00597 -0.00801 -3.14014 3.12582 -0.00632 0.00831 3.14037 -3.12603 0.00602 0.00773 3.14070 -3.12664 0.00633 0.00884 3.14097 -3.12571 0.00642 -0.00873 -3.14078 3.12539 -0.00666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.006079 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.162634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 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 21 22 22 24 25 26 23 46 47 3 4 5 6 7 8 9 12 10 13 11 14 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 23 36 24 37 25 38 26 39 24 40 25 41 26 42 43 44 45 1.3968 1.0154 1.0154 1.5581 1.5603 1.561 1.561 1.4191 1.4188 1.4193 1.4195 1.4193 1.4189 1.4192 1.4191 1.4065 1.0954 1.4068 1.0953 1.4116 1.095 1.4114 1.0952 1.4116 1.0952 1.4113 1.0951 1.4116 1.095 1.4114 1.0951 1.424 1.0973 1.4239 1.0973 1.4132 1.0962 1.4134 1.0961 1.4132 1.0962 1.4134 1.0962 1.4132 1.0962 1.4133 1.0962 1.0958 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 46 3 3 3 4 4 5 2 2 7 2 2 9 2 2 10 2 2 11 3 3 15 3 3 16 4 4 17 5 5 18 6 6 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 23 9 9 24 10 10 25 11 11 26 12 12 24 13 13 25 14 14 26 1 1 15 17 17 20 18 18 21 19 19 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 26 26 26 46 47 47 4 5 6 5 6 6 7 8 8 9 12 12 10 13 13 11 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 25 38 38 26 39 39 24 40 40 25 41 41 26 42 42 15 16 16 20 43 43 21 44 44 22 45 45 120.8319 120.8336 118.3079 103.0011 112.9436 112.921 112.9753 112.976 102.4174 121.1239 121.3242 116.8988 120.9532 120.7643 117.7496 120.8559 120.8792 117.7887 121.0451 120.6951 117.7841 121.9668 119.6462 118.3867 121.9592 119.6449 118.3957 121.2184 119.7136 119.0674 121.2173 119.7583 119.0239 121.2029 119.7964 119.0004 121.236 119.6824 119.0807 121.1956 119.6598 119.1442 121.2137 119.6349 119.1507 120.6298 119.7053 119.6628 120.634 119.7031 119.6611 120.3948 119.543 120.0611 120.3674 119.5459 120.0852 120.3814 119.5388 120.0784 120.3816 119.5521 120.0651 120.3925 119.5379 120.0685 120.3795 119.5442 120.0749 121.0549 121.0704 117.8741 118.9992 120.5003 120.4985 119.0155 120.4829 120.4993 119.0152 120.4817 120.5008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 46 46 47 47 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 2 2 14 14 2 2 11 11 3 3 27 27 3 3 28 28 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 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 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 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 21 21 21 21 22 22 22 23 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 15 16 15 16 7 8 7 8 7 8 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 27 15 27 16 28 16 28 17 29 17 29 20 32 20 32 18 30 18 30 21 33 21 33 19 31 19 31 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 25 38 25 38 26 39 26 39 24 40 24 40 25 41 25 41 26 42 26 42 1 16 1 16 1 15 1 15 20 43 20 43 21 44 21 44 22 45 22 45 17 43 17 43 18 44 18 44 19 45 19 -178.9147 0.799 -0.8248 178.8889 84.4222 -86.0275 -37.7696 151.7807 -153.3972 36.153 -86.5315 84.9074 35.639 -152.9221 151.325 -37.2361 153.278 -34.8151 36.8665 -151.2266 -84.9691 86.9378 -151.6935 36.3955 -35.297 152.7921 86.5382 -85.3728 -172.9898 6.7732 -2.1342 177.6288 172.9631 -6.8618 2.1271 -177.6978 173.2398 -6.4737 1.5504 -178.1631 -173.273 6.37 -1.5671 178.0759 173.8303 -5.9006 1.6801 -178.0507 -173.7808 5.9905 -1.6326 178.1387 -173.8163 5.9815 -1.677 178.1208 173.8203 -5.8876 1.6522 -178.0558 0.8463 -179.6802 -178.9195 0.554 -0.8324 179.6625 178.9946 -0.5104 -0.5527 179.8253 179.1627 -0.4594 -0.6552 179.7896 179.0776 -0.4776 0.6347 -179.7822 -179.1647 0.4184 0.5857 -179.827 -179.0594 0.5279 0.5603 -179.8439 -179.2121 0.3836 -0.5847 179.842 179.1247 -0.4486 -179.7472 0.5302 0.779 -178.9435 179.7404 -0.537 -0.7543 178.9682 -0.4741 -179.956 179.146 -0.336 -0.4651 -179.9191 179.0878 -0.3663 0.4808 179.9306 -179.1 0.3497 0.4578 179.9398 -179.1274 0.3546 0.5119 179.9658 -179.0817 0.3722 -0.5055 -179.9551 179.0655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2741999999998 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,7,8,15,16,4,5,6,3,23,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.691415 0.000000 4.095570 1.595846 0.000000 6.235792 1.491481 2.442445 0.000000 6.438182 1.612572 2.638030 2.638463 0.000000 6.438621 1.612559 2.638380 2.638071 2.442354 0.000000 3.705138 2.499898 1.345512 3.179943 2.895751 3.779926 0.000000 3.705130 2.499918 1.345640 3.180463 3.779350 2.895726 2.415851 0.000000 6.741170 2.500181 3.271169 1.394913 2.994022 3.854490 3.492069 4.246330 0.000000 7.645397 2.500136 3.788464 2.928960 1.338578 3.198221 3.993243 4.928645 2.882318 0.000000 7.645684 2.500082 3.788655 2.928358 3.198412 1.338492 4.928838 3.993372 4.079520 3.454679 0.000000 6.660851 2.500259 3.224786 1.394990 3.874439 3.018633 4.196762 3.432998 2.416068 4.123330 2.942243 0.000000 6.030806 2.500345 2.857308 3.764730 1.338522 3.090098 2.792184 3.932263 4.123491 2.416140 4.100058 4.972465 0.000000 6.031039 2.500275 2.857468 3.764227 3.090350 1.338532 3.933288 2.791033 4.966460 4.100184 2.416101 4.129389 3.176374 0.000000 2.429509 3.781608 2.325886 4.382885 4.244829 4.891076 1.394785 2.789609 4.681112 5.371345 6.099199 5.202633 3.910168 4.792171 0.000000 2.429467 3.781771 2.326127 4.383429 4.890633 4.245072 2.789784 1.394898 5.267988 6.099101 5.371643 4.608815 4.791369 3.909494 2.416052 0.000000 7.581828 3.781925 4.457424 2.416043 4.360536 4.990603 4.666572 5.255232 1.394777 4.056733 4.978948 2.789871 5.512026 6.167886 5.698522 6.190004 0.000000 8.490752 3.781944 4.896228 4.298748 2.312035 4.352205 4.857760 6.086434 4.056825 1.394883 4.602060 5.511977 2.789840 5.046568 6.154052 7.163920 5.131798 0.000000 8.491195 3.781921 4.896499 4.298053 4.352531 2.312021 6.086920 4.857705 5.467103 4.602149 1.394876 4.114944 5.046530 2.789918 7.164318 6.154223 6.305804 5.567428 0.000000 7.510391 3.782006 4.423462 2.416025 5.006168 4.377496 5.214802 4.622941 2.789584 5.015130 4.099507 1.394954 6.172930 5.516394 6.134024 5.639602 2.415879 6.345066 5.177777 0.000000 7.072006 3.782009 4.217218 4.906395 2.311911 4.273274 3.930490 5.311871 5.015216 2.789722 5.104220 6.172856 1.394845 4.329571 4.930683 6.089389 6.345038 2.415933 5.939871 7.294639 0.000000 7.072341 3.781943 4.217408 4.905707 4.273708 2.311857 5.312995 3.929334 6.157188 5.104484 2.789590 5.032482 4.329736 1.394896 6.090361 4.929903 7.281071 5.940101 2.415884 6.358577 5.289124 0.000000 1.410243 4.281172 2.685327 4.874758 5.078062 5.078455 2.416114 2.416060 5.449229 6.283329 6.283560 5.374406 4.782349 4.782529 1.395006 1.394976 6.383268 7.192818 7.193170 6.319416 5.926934 5.927180 0.000000 7.935037 4.281211 4.929638 2.789730 5.202159 5.201751 5.410744 5.411751 2.415780 4.987828 4.987095 2.416058 6.397864 6.397230 6.350536 6.351558 1.394767 6.183507 6.182446 1.394785 7.368067 7.367054 6.772443 0.000000 8.238553 4.281251 5.068436 5.121077 2.668679 4.791382 4.832098 6.245527 4.987922 2.415900 5.313882 6.397814 2.416036 5.141446 5.966795 7.159780 6.183485 1.394739 6.168195 7.368085 1.394896 6.020306 7.039950 7.275947 0.000000 8.238932 4.281191 5.068649 5.120332 4.791790 2.668633 6.246347 4.831447 6.365726 5.314096 2.415841 5.026585 5.141489 2.416076 7.160482 5.966431 7.339898 6.168352 1.394756 6.214601 6.020162 1.394815 7.040229 7.274804 6.484551 0.000000 4.555228 2.741196 2.165447 3.282113 2.623672 4.177033 1.082973 3.408935 3.197244 3.496982 5.212505 4.510057 2.555820 4.502158 2.128183 3.870247 4.386273 4.181838 6.447242 5.418154 3.433903 5.887799 3.381293 5.367110 4.155616 6.731558 0.000000 4.554323 2.742576 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6.969201 7.244817 6.829358 3.377525 2.674832 7.906273 9.696286 9.178640 7.603846 8.438073 7.861502 2.106200 8.060531 9.599054 8.985713 5.502796 4.766821 7.459305 9.028143 8.748110 6.873909 6.387196 6.041043 3.710637 2.485772 8.487027 10.697876 10.158911 7.978592 8.587492 7.947992 8.744086 10.535905 9.841572 0.000000 1.015406 6.410905 4.879263 6.807032 7.066868 7.360854 4.072422 4.561130 6.992224 8.322924 8.666299 7.258084 6.818543 7.260949 2.674657 3.377521 7.620270 9.194019 9.689511 7.865693 7.855455 8.452972 2.106216 8.046227 8.992263 9.602786 4.766270 5.503048 6.926154 8.768773 9.011306 7.397169 6.013993 6.417231 2.485505 3.710741 8.014598 10.180907 10.685238 8.426728 7.933617 8.611545 8.727811 9.849371 10.540196 1.743550 0.000000 0.2252365 0.1776698 0.1699202 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= 297 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 17580 LenP2D= 55579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.71D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 298 298 298 298 298 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1018.11361895906 -1018.27400938573 -0.160390426672 -1018.50181380179 -0.227804416060 -1018.49707459720 0.004739204589 -1018.52787462593 -0.030800028721 -1018.53012890393 -0.002254278007 -1018.53021355130 -0.000084647365 -1018.53023707171 -0.000023520414 -1018.53012292102 0.000114150693 -1018.53012341657 -0.000000495549 -1018.53012433446 -0.000000917888 -1018.53012520183 -0.000000867379 -1018.53012526931 -0.000000067474 -1018.53012527309 -0.000000003781 -1018.53012527380 -0.000000000712 -1018.53012527386 -0.000000000059 -1018.53012527382 0.000000000043 -1018.53012527 17 1.015422278266e+03 -6.824398269156e+03 2.561890515895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896777. IVT= 296484 IEndB= 296484 NGot= 4160749568 MDV= 3113761704 LenX= 3113761704 LenY= 3113670059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.75511246e-01 -2.12415815e-01 3.37266399e-03 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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009607206 0.000978602 -0.000013202 0.006030889 -0.050488399 0.000132186 -0.122927750 0.010604212 -0.000980544 -0.013303793 -0.015115621 0.000308483 0.065120468 0.079621314 -0.093466654 0.064070427 0.079073888 0.094288449 0.048782988 0.003829124 0.034370324 0.049573397 0.003705952 -0.033636730 0.006625811 0.012271827 0.011544736 -0.056657571 0.000263942 0.034385625 -0.054654975 0.002148414 -0.035320459 0.004546245 0.010615522 -0.010552191 0.003428960 -0.061577201 0.033868283 0.003745405 -0.061751051 -0.034012410 0.001480919 0.001021791 0.021900033 0.001658070 0.001108680 -0.021790206 0.001229587 0.005227365 0.006950083 -0.017781818 0.004040937 0.008906648 -0.017733360 0.004411546 -0.009173653 0.001716326 0.004500623 -0.007496708 0.004189245 -0.016968100 0.006705965 0.004441421 -0.017016662 -0.006625258 0.037225459 -0.007948267 0.000254349 -0.003716434 0.015344146 0.000073032 -0.005830442 -0.006161125 0.013155136 -0.005892968 -0.006107108 -0.013133927 -0.007750702 -0.001485759 0.001696101 -0.007851082 -0.001535406 -0.001754701 -0.001991323 -0.007615785 0.002065634 0.003780903 0.007430947 -0.004789318 0.003400468 0.007424657 0.004833095 -0.001297704 -0.007090331 -0.002757202 0.006413718 0.005433540 -0.005737565 0.006311583 0.005417774 0.005827105 0.005761317 -0.000584795 0.004806752 0.005799191 -0.000563313 -0.004748754 -0.000457049 0.003294959 0.005977909 -0.006144834 0.001693371 0.003761813 -0.006132203 0.001691112 -0.003838332 0.000176840 0.003386133 -0.005933286 0.002098234 -0.006373360 0.002849858 0.002129844 -0.006246799 -0.002873780 -0.001155991 0.007017965 -0.000029646 -0.002837199 -0.003168074 0.005427590 -0.002777881 -0.003100661 -0.005425665 0.003404687 -0.000326520 -0.001497597 0.003359882 -0.000334004 0.001498601 0.122927750 0.025162088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1018.61086945616 -1018.61139420080 -0.000524744642 -1018.61138611105 0.000008089747 -1018.61139710052 -0.000010989463 -1018.61118871760 0.000208382912 -1018.61118882326 -0.000000105656 -1018.61118891422 -0.000000090963 -1018.61119081452 -0.000001900292 -1018.61119099442 -0.000000179902 -1018.61119099705 -0.000000002633 -1018.61119099747 -0.000000000417 -1018.61119099748 -0.000000000016 -1018.61119099745 0.000000000035 -1018.61119100 13 1.013159623449e+03 -6.710417485444e+03 2.506185865814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896777. IVT= 296484 IEndB= 296484 NGot= 4160749568 MDV= 3113761704 LenX= 3113761704 LenY= 3113670059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.004261 -9.944274 -9.931750 -9.910327 -9.910276 -9.909339 -9.898460 -9.898454 -9.898129 -9.898121 -9.897967 -9.897964 -9.897670 -9.897468 -9.897302 -9.897016 -9.894402 -9.894388 -9.893938 -9.893918 -9.893266 -9.893249 -9.892350 -9.892316 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15902 0.83143 0.80956 0.75566 0.94736 1.23047 0.97893 0.19576 0.57625 0.21500 1.17433 0.81360 0.71091 0.72361 0.86747 0.86183 0.86552 -0.02079 -0.02617 -0.04124 1.17433 0.81381 0.73654 0.48170 0.87079 0.80828 0.91680 -0.10516 0.25833 -0.29372 1.17441 0.81374 0.74465 0.48488 0.76359 0.88285 0.92567 0.24780 -0.10279 -0.25184 1.17441 0.81374 0.74425 0.48621 0.87839 0.87675 0.81766 -0.08316 -0.07622 0.05567 1.17441 0.81374 0.74426 0.48607 0.87434 0.87891 0.81954 -0.07110 -0.08266 0.04990 1.17437 0.81396 0.75036 0.56246 0.92627 0.75653 0.93639 0.01403 0.22750 0.19333 1.17437 0.81396 0.75026 0.56355 0.92578 0.75661 0.93675 0.01380 0.22795 0.19630 1.17436 0.81397 0.75031 0.56201 0.76178 0.92710 0.93331 0.23002 0.01030 0.20759 1.17436 0.81397 0.75053 0.56130 0.87789 0.89737 0.84651 0.11229 0.20938 0.12398 1.17436 0.81397 0.75044 0.56231 0.87308 0.90002 0.84863 0.11781 0.21088 0.12006 1.17436 0.81397 0.75041 0.56106 0.76158 0.92704 0.93361 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0.81415 0.75395 0.54579 0.87923 0.87654 0.84872 0.08287 0.08543 0.19212 1.17441 0.81415 0.75395 0.54579 0.87436 0.87845 0.85170 0.08922 0.08082 0.19040 0.51695 0.23908 0.51690 0.23754 0.51658 0.23285 0.51649 0.23351 0.51642 0.23212 0.51664 0.23435 0.51602 0.22876 0.51610 0.23010 0.51596 0.26861 0.51595 0.26871 0.51687 0.26005 0.51678 0.25925 0.51677 0.25937 0.51687 0.25994 0.51681 0.25972 0.51681 0.25959 0.51628 0.25769 0.51622 0.25726 0.51622 0.25726 0.49598 0.20036 0.49598 0.20033 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 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 C H H H H H H H H H H H H H H H H H H H H H -0.699438 0.070923 0.338312 0.317033 0.312292 0.312584 -0.355201 -0.359318 -0.370751 -0.367564 -0.371555 -0.366771 -0.372263 -0.368652 -0.469126 -0.468907 -0.263843 -0.263194 -0.262701 -0.264356 -0.262725 -0.263164 0.501069 -0.254164 -0.253215 -0.253242 0.243963 0.245561 0.250570 0.250006 0.251458 0.249007 0.255221 0.253809 0.215426 0.215336 0.223082 0.223971 0.223861 0.223189 0.223475 0.223603 0.226029 0.226513 0.226516 0.303656 0.303686 0.00000 1.04158539e+00 -4.21054623e-02 6.68360786e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6474 -0.1070 0.0170 2.6497 -124.4948 -147.1922 -140.4232 -4.2244 0.0877 -0.0194 12.8753 -9.8221 -3.0531 -4.2244 0.0877 -0.0194 167.0989 23.4704 -0.2409 -13.9069 -7.0473 1.2500 -4.6608 -10.7262 0.0205 0.2350 -3362.4360 -3240.1366 -3047.5824 -271.2278 -2.6498 -227.3716 -2.8487 0.2490 -0.7634 -1529.4124 -1075.5746 -954.4985 -1.6672 -5.5576 -10.6318 0 -1018.611191 4.357E-9 1.686E-5 9.5724475,-7.3025059,-2.2699417,-3.140772,0.0652007,-0.0143992 C01 [X(C25H21N1)] 1.0415854 -0.0421055 0.0066836 @ 0.000015280 -0.000054203 -0.000000572 -0.000004258 -0.000055540 -0.000005183 0.000009286 -0.000003845 -0.000007643 0.000009016 0.000030048 0.000008908 -0.000011642 0.000038501 -0.000034042 -0.000047979 0.000070743 0.000031986 0.000019139 -0.000015316 0.000004923 0.000022188 -0.000015289 -0.000007455 -0.000047720 0.000004030 0.000008561 0.000016344 0.000006628 -0.000016226 0.000042054 0.000009600 0.000035822 -0.000037043 -0.000009741 -0.000002869 0.000012317 -0.000018841 0.000007326 0.000013450 -0.000044700 -0.000020748 -0.000006872 0.000009443 0.000012869 -0.000002457 0.000010899 -0.000013234 -0.000005776 -0.000012143 0.000002632 -0.000012003 0.000009304 0.000006164 -0.000017044 -0.000004692 -0.000018284 -0.000011806 -0.000006135 0.000000808 0.000022557 -0.000011690 -0.000003964 0.000038878 -0.000007352 0.000016112 -0.000015867 0.000023038 -0.000002405 0.000018745 -0.000008655 -0.000002231 -0.000000587 0.000006345 -0.000005646 -0.000014544 0.000019459 0.000005407 0.000002538 -0.000011671 -0.000001064 0.000005649 -0.000010371 0.000001747 -0.000009456 -0.000003361 -0.000000638 -0.000002971 0.000014650 -0.000000731 -0.000004484 0.000015906 -0.000002095 -0.000010857 -0.000002945 -0.000002234 0.000005016 -0.000004885 0.000005540 0.000004634 -0.000004549 -0.000001977 -0.000002815 -0.000004830 -0.000008534 -0.000002734 -0.000003322 0.000007304 0.000000754 -0.000001767 -0.000004253 0.000010564 -0.000003631 -0.000002355 0.000010122 -0.000000686 0.000004551 0.000001274 -0.000003825 0.000004675 -0.000000186 0.000008994 -0.000003167 -0.000001773 0.000010285 0.000002348 -0.000010464 -0.000005065 0.000002087 0.000000563 -0.000002474 -0.000003246 0.000001030 -0.000001633 0.000002376 -0.000000008 0.000021874 0.000000639 -0.000000050 0.000023411 -0.000001991 314.2741999999998 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,7,8,15,16,4,5,6,3,23,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000089914 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C25H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 314.2741999999998 0 1 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,7,8,15,16,4,5,6,3,23,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10600.inp" -scrdir="/scratch/" chk=000089914-Freq.chk nprocshared=8 mem=31GB #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 000089914 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 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 12 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 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 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 0 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 (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| 0.000274 0.000073 0.041696 0.015408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.514809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.4608062816 302 708 302 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 47 47 47 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 0 314.2741999999998 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,7,8,15,16,4,5,6,3,23,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.831766 0.000000 4.280271 1.558126 0.000000 6.255044 1.560319 2.440539 0.000000 6.650069 1.560998 2.600146 2.602450 0.000000 6.650046 1.560981 2.599791 2.602447 2.433375 0.000000 3.738950 2.593698 1.419063 3.226713 3.031862 3.882468 0.000000 3.739244 2.596047 1.418835 3.245069 3.878221 3.025464 2.418396 0.000000 6.619638 2.593625 3.246027 1.419259 3.018508 3.876076 3.466724 4.250066 0.000000 7.947015 2.593027 3.880107 3.024215 1.419314 3.220450 4.252674 5.136714 3.089875 0.000000 7.935892 2.595298 3.875384 3.018614 3.238474 1.419160 5.136514 4.237958 4.229923 3.458351 0.000000 6.588493 2.591375 3.227558 1.419456 3.880689 3.024407 4.209790 3.466400 2.430053 4.244132 3.090395 0.000000 6.493564 2.592989 3.010503 3.874726 1.418921 3.240173 3.091679 4.227464 4.227098 2.430142 4.248130 5.132499 0.000000 6.506944 2.590797 3.015685 3.879283 3.222274 1.419134 4.241275 3.090495 5.132550 4.209126 2.430134 4.241293 3.463273 0.000000 2.455856 3.895877 2.470930 4.404095 4.420863 5.047516 1.406530 2.806923 4.584746 5.650265 6.344395 5.165229 4.296182 5.196843 0.000000 2.455905 3.897610 2.470878 4.417776 5.044333 4.416718 2.806778 1.406805 5.207514 6.348299 5.635304 4.574277 5.181177 4.300947 2.439508 0.000000 7.282917 3.895973 4.420438 2.466481 4.414423 5.040877 4.576620 5.205585 1.411568 4.305111 5.181484 2.812413 5.630054 6.343083 5.479935 6.019662 0.000000 8.912312 3.896096 5.041586 4.416828 2.466333 4.401497 5.203437 6.342774 4.295624 1.411358 4.583655 5.647264 2.812963 5.167099 6.544596 7.490296 5.419391 0.000000 8.901793 3.897687 5.037546 4.413489 4.414806 2.466228 6.345960 5.186109 5.632944 4.573767 1.411592 4.302157 5.207801 2.812623 7.489675 6.527319 6.529043 5.485972 0.000000 7.254770 3.894374 4.406884 2.466606 5.044529 4.417983 5.163643 4.586722 2.812742 5.197713 4.299421 1.411270 6.339463 5.644401 5.975269 5.479944 2.435539 6.544942 5.419773 0.000000 7.641978 3.896031 4.406055 5.038918 2.465944 4.415608 4.305033 5.630115 5.176469 2.812411 5.206279 6.343616 1.411606 4.578069 5.416483 6.528443 6.524451 2.435631 6.025302 7.486089 0.000000 7.652320 3.894530 4.408914 5.042645 4.402579 2.466141 5.644037 4.297490 6.340193 5.165767 2.812720 5.192908 4.588197 1.411368 6.543691 5.414679 7.486256 5.982684 2.435604 6.540598 5.489865 0.000000 1.396836 4.435376 2.883482 4.923571 5.289701 5.289514 2.459090 2.459241 5.374512 6.590353 6.580258 5.344910 5.231589 5.243619 1.424026 1.423867 6.165161 7.602059 7.592683 6.139489 6.457297 6.466000 0.000000 7.591048 4.416966 4.910589 2.862237 5.270499 5.270163 5.330074 5.359285 2.451206 5.231527 5.218770 2.450961 6.558610 6.568242 6.126046 6.151704 1.413238 6.455494 6.445760 1.413440 7.573659 7.582212 6.524969 0.000000 8.785338 4.417752 5.264083 5.268046 2.861532 4.905683 5.233411 6.559890 5.213037 2.450812 5.359428 6.569796 2.451147 5.334109 6.452292 7.577282 6.441876 1.413382 6.159920 7.583988 1.413166 6.137369 7.553041 7.537531 0.000000 8.784189 4.417804 5.263135 5.268547 4.905869 2.861589 6.569031 5.219013 6.560316 5.331229 2.451036 5.226315 5.362647 2.450911 7.584880 6.440526 7.575774 6.135389 1.413207 6.452130 6.162045 1.413314 7.551718 7.537765 6.525139 0.000000 4.608305 2.795671 2.179767 3.344688 2.697088 4.221717 1.095388 3.418918 3.223906 3.722878 5.367275 4.560077 2.694407 4.723998 2.154798 3.901809 4.379819 4.497734 6.630569 5.441270 3.690346 6.120081 3.439312 5.378424 4.491503 6.960915 0.000000 4.608651 2.799702 2.179506 3.377020 4.214526 2.684171 3.418916 1.095338 4.608752 5.361613 3.701519 3.250570 4.707962 2.679707 3.901922 2.155103 5.497853 6.619763 4.469398 4.419075 6.101134 3.666336 3.439437 5.431230 6.944456 4.462034 4.337244 0.000000 6.675078 2.794433 3.375858 2.180390 2.672755 4.208345 3.253584 4.606392 1.095046 2.675459 4.704734 3.427921 3.685418 5.353773 4.418462 5.499953 2.166472 3.660524 6.097987 3.907575 4.454448 6.612525 5.447285 3.435627 4.451265 6.939308 2.680022 5.124145 0.000000 8.345847 2.793223 4.218923 2.686772 2.181071 3.336786 4.732133 5.365567 2.692735 1.095226 3.214025 3.710662 3.428275 4.556691 6.122310 6.628504 3.691509 2.165958 4.375175 4.489789 3.907401 5.440219 6.977709 4.489397 3.435217 5.376926 4.291313 5.467105 2.575024 0.000000 8.327759 2.797785 4.212322 2.675568 3.369023 2.181302 5.360507 4.716485 3.690664 3.240792 1.095175 2.680835 4.604393 3.428529 6.618192 6.103794 4.463504 4.413712 2.165869 3.670463 5.495370 3.907665 6.961697 4.462630 5.428360 3.435149 5.467794 4.273232 4.257936 2.665220 0.000000 6.618204 2.790003 3.342782 2.180267 4.215303 2.684622 4.557045 3.225483 3.427709 4.720641 2.689217 1.095092 5.358864 3.705452 5.442438 4.378072 3.907277 6.116681 3.683110 2.166388 6.622752 4.481071 5.393421 3.435599 6.955307 4.478937 5.075064 2.678771 4.341774 4.275576 2.576430 0.000000 5.668270 2.791583 2.660997 4.205860 2.179485 3.370014 2.672812 3.682724 4.701332 3.427514 4.604500 5.351314 1.095023 3.246052 3.660713 4.458346 6.093168 3.907794 5.497626 6.608618 2.167322 4.419527 4.468605 6.934571 3.436090 5.432770 2.570984 4.256337 4.253824 4.341790 5.119769 5.455316 0.000000 5.696714 2.787378 2.672134 4.212777 3.338053 2.179455 3.702564 2.684652 5.356689 4.556948 3.427364 4.716979 3.219361 1.095079 4.484293 3.681301 6.619158 5.442427 3.907497 6.111691 4.380781 2.167226 4.494981 6.950686 5.381090 3.436026 4.274118 2.569639 5.455643 5.071896 4.341948 4.270995 2.671410 0.000000 2.698658 4.761989 3.457018 5.197623 5.048459 6.006409 2.170715 3.904086 5.127517 6.182272 7.290101 6.046830 4.786122 6.172744 1.097297 3.438716 5.937409 6.925559 8.467902 6.749133 5.711585 7.525059 2.185987 6.711695 6.725922 8.580293 2.471093 4.999060 4.793336 6.706732 7.507667 6.427589 4.195239 5.427150 0.000000 2.698776 4.764517 3.456943 5.218422 6.001496 5.042020 3.903951 2.170942 6.097260 7.291590 6.163219 5.127801 6.154177 4.787020 3.438739 1.097304 6.806796 8.464610 6.901507 5.952113 7.504939 5.703468 2.185830 6.753714 8.567577 6.706413 4.998954 2.471459 6.490051 7.516610 6.684796 4.760371 5.399588 4.213113 4.353656 0.000000 7.802708 4.763493 5.222384 3.452729 5.040755 5.998158 5.133040 6.095422 2.172579 4.792042 6.153192 3.908517 6.159249 7.287167 5.954154 6.808265 1.096196 5.709553 7.504263 3.432720 6.900185 8.460910 6.767983 2.179664 6.709415 8.565569 4.764496 6.487742 2.484106 4.222977 5.402196 5.003359 6.675606 7.508727 6.231762 7.634909 0.000000 9.910403 4.763120 6.001547 5.045475 3.452581 5.196663 6.178575 7.289694 4.786326 2.172381 5.128979 6.181060 3.909012 6.049997 7.524348 8.468452 5.716528 1.096146 5.946818 6.928660 3.432831 6.758556 8.596491 6.732084 2.180011 6.724158 5.438949 7.511373 4.194363 2.483282 4.790893 6.702897 5.003825 6.428226 7.877075 9.433647 5.895812 0.000000 9.893979 4.765461 5.995928 5.039990 5.216813 3.452453 7.290567 6.158620 6.162810 5.129438 2.172520 4.789417 6.098497 3.908680 8.464102 7.502511 6.906371 5.960883 1.096152 5.711286 6.813862 3.432793 8.582249 6.715246 6.764317 2.179786 7.520841 5.409290 6.680787 4.759603 2.482981 4.214718 6.488155 5.003531 9.433196 7.847564 7.852820 6.242640 0.000000 7.755554 4.761152 5.201810 3.452886 6.003491 5.046556 6.045376 5.132450 3.908838 6.172220 4.790043 2.172403 7.285883 6.177530 6.750687 5.939549 3.432705 7.524857 5.715835 1.096189 8.464502 6.922767 6.726016 2.179882 8.578700 6.726933 6.426181 4.796363 5.003653 5.430058 4.204502 2.484204 7.499515 6.697434 7.563254 6.231852 4.344779 7.880723 5.896528 0.000000 7.791329 4.763175 5.030845 5.996010 3.452202 5.218088 4.789344 6.157976 6.147736 3.908496 6.097634 7.287188 2.172547 5.134547 5.705018 6.903867 7.498405 3.432789 6.814729 8.459663 1.096184 5.965977 6.722445 8.561982 2.179667 6.767548 4.217878 6.682354 5.393265 5.003461 6.486450 7.512124 2.485318 4.766483 5.889278 7.852233 7.845100 4.344914 7.642619 9.429247 0.000000 7.810071 4.760915 5.035798 6.001345 5.198237 3.452403 6.175779 4.785177 7.286119 6.049362 3.908792 6.166776 5.134399 2.172393 6.925416 5.708633 8.463589 6.759494 3.432769 7.519085 5.951995 1.096173 6.738106 8.575382 6.727325 2.179862 6.704617 4.196234 7.503331 6.426588 5.003718 5.421119 4.798116 2.485320 7.879594 5.886415 9.429441 7.573935 4.344883 7.873078 6.249344 0.000000 8.311940 5.512274 5.951098 3.958038 6.336662 6.336269 6.297292 6.327882 3.445983 6.218481 6.204683 3.445734 7.620550 7.631110 6.988323 7.016123 2.184040 7.380922 7.369908 2.184202 8.598348 8.607910 7.346153 1.095806 8.500786 8.500940 6.330176 6.385695 4.340476 5.424755 5.396269 4.340503 8.004403 8.022297 7.504701 7.551148 2.518527 7.565549 7.546229 2.518761 9.588733 9.603978 0.000000 9.701501 5.513148 6.329730 6.333896 3.957336 5.946765 6.219270 7.621514 6.198030 3.445545 6.329488 7.632788 3.445938 6.303045 7.376148 8.601662 7.364986 2.183987 7.026978 8.609736 2.183967 7.002607 8.514733 8.500225 1.095809 7.351087 5.425165 8.014653 5.383747 4.339905 6.384052 8.027465 4.341167 6.334791 7.557185 9.594469 7.538803 2.518760 7.564865 9.607669 2.518556 7.524069 9.427378 0.000000 9.700070 5.513205 6.328696 6.334460 5.946981 3.957396 7.631559 6.203723 7.622397 6.300006 3.445747 6.212347 6.332962 3.445732 8.610197 7.362876 8.600537 7.000449 2.183820 7.376539 7.029400 2.184120 8.513155 8.500567 7.351146 1.095813 8.032913 5.393920 8.009700 6.330104 4.339716 5.413105 6.389095 4.341181 9.608984 7.534839 9.592722 7.520533 2.518459 7.558835 7.568581 2.518834 9.427642 8.097621 0.000000 1.015406 6.411791 4.879357 6.813583 7.359326 7.065174 4.560932 4.072862 7.297485 8.675204 8.308766 6.969201 7.244817 6.829357 3.377525 2.674831 7.906272 9.696286 9.178639 7.603846 8.438073 7.861502 2.106199 8.060531 9.599054 8.985712 5.502796 4.766820 7.459304 9.028142 8.748109 6.873909 6.387195 6.041043 3.710638 2.485771 8.487026 10.697876 10.158911 7.978592 8.587492 7.947991 8.744086 10.535905 9.841572 0.000000 1.015406 6.410905 4.879262 6.807032 7.066867 7.360853 4.072422 4.561130 6.992224 8.322924 8.666299 7.258085 6.818543 7.260949 2.674658 3.377520 7.620269 9.194019 9.689511 7.865693 7.855454 8.452972 2.106216 8.046227 8.992263 9.602786 4.766270 5.503048 6.926154 8.768773 9.011306 7.397169 6.013993 6.417230 2.485506 3.710741 8.014598 10.180907 10.685238 8.426729 7.933617 8.611545 8.727811 9.849371 10.540196 1.743550 0.000000 C25H21N 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 0 314.2741999999998 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,7,8,15,16,4,5,6,3,23,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:47NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2252365 0.1776698 0.1699203 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= 19701 NPrTT= 101185 LenC2= 17580 LenP2D= 55579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.71D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 292 294 297 298 298 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1018.24839805501 -1018.38950065066 -0.141102595651 -1018.59618574252 -0.206685091862 -1018.59156310169 0.004622640830 -1018.60804347606 -0.016480374369 -1018.61095717568 -0.002913699621 -1018.61105250735 -0.000095331662 -1018.61106993649 -0.000017429143 -1018.61110335272 -0.000033416229 -1018.61110398787 -0.000000635154 -1018.61110395663 0.000000031245 -1018.61110450510 -0.000000548478 -1018.61110453551 -0.000000030407 -1018.61110453799 -0.000000002477 -1018.61110453825 -0.000000000261 -1018.61110453837 -0.000000000121 -1018.61110453828 0.000000000093 -1018.61110454 17 1.013160321545e+03 -6.710418182609e+03 2.506185950244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897277. IVT= 296984 IEndB= 296984 NGot= 4160749568 MDV= 3113761204 LenX= 3113761204 LenY= 3113669559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060614079. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 5.45D+02 9.36D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.03D+02 1.99D+00. 141 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.07D-01 8.21D-02. 141 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.90D-04 1.96D-03. 105 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 5.36D-08 2.00D-05. 15 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 5.42D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.02D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 687 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.942 -18.205 265.628 0.025 0.044 267.228 495.231 -65.932 510.752 0.094 0.160 533.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5526.100S 2017-06-17T04:50:30.000+02:00 -14.00426 -9.94428 -9.93174 -9.91031 -9.91026 -9.90935 -9.89845 -9.89844 -9.89812 -9.89811 -9.89795 -9.89795 -9.89765 -9.89748 -9.89731 -9.89702 -9.89439 -9.89438 -9.89392 -9.89390 -9.89328 -9.89326 -9.89235 -9.89231 -9.89183 -9.89179 -0.83561 -0.79220 -0.76463 -0.76453 -0.75442 -0.71911 -0.67119 -0.67052 -0.66709 -0.66438 -0.66177 -0.65895 -0.65182 -0.60180 -0.55286 -0.54734 -0.54153 -0.53746 -0.52826 -0.52633 -0.52381 -0.49786 -0.46974 -0.46949 -0.45901 -0.45195 -0.44751 -0.41875 -0.40494 -0.40476 -0.39118 -0.39023 -0.38758 -0.38699 -0.38107 -0.37786 -0.36725 -0.36600 -0.36322 -0.35808 -0.35631 -0.34528 -0.33589 -0.32653 -0.31970 -0.31081 -0.31012 -0.30377 -0.30049 -0.29503 -0.29046 -0.28793 -0.28090 -0.27649 -0.26042 -0.22714 -0.22138 -0.22029 -0.21705 -0.20942 -0.20934 -0.19893 -0.16322 -0.04685 -0.03718 -0.03560 -0.03507 -0.02807 -0.01477 -0.00931 -0.00206 0.05992 0.08839 0.08913 0.09577 0.10007 0.10264 0.10359 0.10692 0.11817 0.12113 0.13334 0.13531 0.13717 0.14027 0.14384 0.14402 0.14547 0.14873 0.14884 0.15596 0.16105 0.17305 0.17634 0.17648 0.18692 0.19342 0.19609 0.19929 0.20553 0.21891 0.22067 0.22759 0.24170 0.24202 0.24304 0.24711 0.25310 0.25737 0.25851 0.26284 0.26500 0.27503 0.28347 0.28881 0.28899 0.29392 0.29764 0.30408 0.30725 0.30958 0.31605 0.31650 0.32405 0.33578 0.34646 0.35280 0.35792 0.35820 0.35985 0.36213 0.36295 0.36653 0.37230 0.37559 0.38040 0.38230 0.38678 0.38857 0.39242 0.39285 0.40367 0.40690 0.40741 0.41223 0.41393 0.41777 0.41980 0.42702 0.43569 0.43662 0.44079 0.44165 0.44437 0.44547 0.44719 0.45061 0.46093 0.47804 0.48731 0.49991 0.50109 0.50673 0.51069 0.51367 0.52018 0.52569 0.53085 0.56267 0.56589 0.58034 0.58802 0.58917 0.59417 0.59675 0.59800 0.62283 0.62345 0.62806 0.62993 0.63323 0.63597 0.64811 0.65142 0.65590 0.67356 0.68184 0.69227 0.70058 0.70587 0.71176 0.71821 0.72242 0.73395 0.74012 0.74400 0.77192 0.78736 0.79928 0.82885 0.87063 0.87691 0.89156 0.89849 0.91094 0.92053 0.92431 0.92923 0.93291 0.93498 0.94470 0.95388 0.98170 0.98416 0.98950 0.99535 1.02070 1.02456 1.03276 1.03689 1.04783 1.05983 1.06391 1.06846 1.06995 1.11901 1.12930 1.14110 1.14926 1.16429 1.17778 1.19497 1.21670 1.22244 1.23983 1.24051 1.26122 1.27213 1.36453 1.38997 1.40140 1.40695 1.42843 1.43803 1.46057 1.48346 1.52775 1.53718 1.55082 1.55132 22.27973 22.38603 22.38878 22.42941 22.55756 22.56176 22.56531 22.56804 22.57699 22.59780 22.60500 22.60837 22.64137 22.65816 22.69685 22.70560 22.71106 22.74059 22.75254 22.75403 22.78176 22.78733 22.80750 22.82610 22.83421 31.49765 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 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 C H H H H H H H H H H H H H H H H H H H H H -0.699349 0.071166 0.338433 0.317070 0.312442 0.312754 -0.355298 -0.359434 -0.370821 -0.367573 -0.371493 -0.366913 -0.372296 -0.368697 -0.469190 -0.468957 -0.263845 -0.263239 -0.262775 -0.264337 -0.262652 -0.263108 0.500888 -0.254194 -0.253209 -0.253230 0.243923 0.245513 0.250582 0.250017 0.251450 0.249032 0.255199 0.253791 0.215476 0.215358 0.223094 0.223991 0.223892 0.223189 0.223437 0.223563 0.226028 0.226505 0.226505 0.303641 0.303673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C C C C C C C C C C C C C C C C -0.092035 0.071166 0.338433 0.317070 0.312442 0.312754 -0.111375 -0.113921 -0.120239 -0.117556 -0.120044 -0.117882 -0.117097 -0.114906 -0.253714 -0.253598 -0.040751 -0.039248 -0.038883 -0.041148 -0.039215 -0.039545 0.500888 -0.028166 -0.026704 -0.026726 0.00000 9.94039906e-01 -3.14064507e-01 5.60924732e-04 2.80942339e+02 -1.82054624e+01 2.65628105e+02 2.47127226e-02 4.43726308e-02 2.67227828e+02 -18.4204 -5.8264 -4.1118 -0.0006 -0.0002 -0.0001 5.4747 46.7479 53.7303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.9145 46.7478 53.6493 61.5599 78.1913 80.8410 90.5855 98.2653 117.7458 172.8927 215.3491 235.0231 243.4882 254.7112 273.2611 280.8394 285.2707 331.3679 338.7492 362.0949 368.7368 395.3685 397.3186 412.8642 414.2405 419.8417 480.4934 486.5618 515.9366 553.2432 580.4715 615.7565 617.7959 619.2375 624.2109 632.3402 644.9776 675.5527 701.4300 706.1427 715.6156 731.0841 752.2239 759.0174 776.3975 817.3694 821.0759 824.6642 851.8055 858.6931 861.2571 886.9312 895.3486 898.0496 933.6485 935.0792 942.1825 953.8159 965.1387 981.3930 985.1937 987.7246 991.3251 992.1115 993.4971 993.6291 993.7724 996.9380 1003.6485 1019.3701 1029.2781 1031.6199 1032.3182 1081.7137 1088.5577 1089.8847 1137.2621 1145.3516 1168.7200 1170.8010 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