Gaussian 09 GINC-KIMIK2026 CBGUSER 000070594 EM64L-G09RevD.01 9-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 368.3049999999997 0 1 AuxInfo=1/0/N:30,26,29,27,28,22,23,24,25,19,20,15,16,17,18,14,21,13,12,7,9,8,10,5,6,11,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,30.2/rA:48N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s5;;s6;s4;s1s3s10;s8;s8s10;s8;s7;s7;s9;s9;s12;s12;s4s14;s15;s16;s17;s18;s22s23;s19;s20;s24s25;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-707.inp" -scrdir="/scratch/" chk=000070594.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070594 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 14 14 14 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 0 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 (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 4 4 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 5 11 3 6 11 10 21 6 7 9 15 16 12 13 14 17 18 11 13 19 20 31 21 32 22 33 23 34 24 35 25 36 27 37 28 38 39 26 40 26 41 29 42 29 43 44 30 45 30 46 47 48 1.3415 1.3387 1.3492 1.3454 1.3451 1.3519 1.3519 1.3713 1.4446 1.4429 1.3959 1.396 1.4468 1.3904 1.3902 1.3968 1.3967 1.4437 1.3856 1.3949 1.3948 1.0863 1.3856 1.0854 1.3949 1.0875 1.3948 1.0876 1.3949 1.0876 1.395 1.0877 1.3949 1.0876 1.3948 1.0875 1.0849 1.3948 1.086 1.3948 1.0861 1.3947 1.0861 1.3949 1.0861 1.086 1.3949 1.0861 1.3948 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|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 5 3 2 10 1 1 6 2 2 5 5 5 15 12 12 13 6 6 17 4 4 11 1 1 3 8 8 19 8 8 10 8 8 21 7 7 22 7 7 23 9 9 24 9 9 25 12 12 27 12 12 28 4 4 14 15 15 26 16 16 26 17 17 29 18 18 29 22 22 23 19 19 30 20 20 30 24 24 25 27 27 28 1 2 3 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 27 27 27 28 28 28 29 29 29 30 30 30 11 6 11 21 6 7 7 5 9 9 15 16 16 13 14 14 17 18 18 11 13 13 3 10 10 19 20 20 10 31 31 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 27 37 37 28 38 38 14 39 39 26 40 40 26 41 41 29 42 42 29 43 43 23 44 44 30 45 45 30 46 46 25 47 47 28 48 48 114.4404 118.7752 117.5904 116.3714 121.8655 114.7189 123.4155 120.8264 115.0519 124.1216 120.0563 120.1064 119.8373 120.1461 120.0949 119.759 120.1123 120.1638 119.7239 114.9594 124.04 121.0006 126.502 116.8586 116.639 119.9709 120.0329 119.9962 117.894 119.7867 122.3193 117.8989 121.9371 120.164 120.0826 120.8634 119.054 120.0801 120.853 119.067 120.1368 120.8183 119.0449 120.1393 120.8187 119.0419 119.9969 120.9564 119.0467 120.0069 120.9444 119.0487 124.0368 115.1665 120.7968 119.996 120.0067 119.9973 120.0028 120.0085 119.9887 120.0052 119.9965 119.9983 119.9956 120.008 119.9964 120.0012 119.9961 120.0027 120.0022 120.0085 119.9893 120.0014 120.0095 119.9891 119.9992 120.0069 119.9939 119.9964 120.0005 120.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 6 3 3 2 2 21 21 10 10 1 1 7 7 1 1 6 6 2 2 5 5 5 5 16 16 5 5 15 15 13 13 14 14 12 12 14 14 12 12 13 13 6 6 18 18 6 6 17 17 4 4 13 13 4 4 11 11 8 8 20 20 8 8 19 19 8 8 32 32 7 7 33 33 7 7 34 34 9 9 35 35 9 9 36 36 12 12 37 37 12 12 38 38 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 45 45 20 20 46 46 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 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 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 5 5 11 11 3 6 6 11 11 10 10 21 21 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 6 7 3 10 11 5 9 1 10 11 13 14 39 2 9 2 9 15 16 15 16 17 18 17 18 22 33 22 33 23 34 23 34 19 20 19 20 10 31 10 31 21 32 21 32 24 35 24 35 25 36 25 36 1 3 1 3 8 31 8 31 27 37 27 37 28 38 28 38 4 39 4 39 26 40 26 40 26 41 26 41 29 42 29 42 29 43 29 43 30 45 30 45 30 46 30 46 23 44 23 44 22 44 22 44 25 47 25 47 24 47 24 47 28 48 28 48 27 48 27 48 -0.0021 179.8495 -0.0032 -179.7673 -0.0097 0.0051 -179.9822 0.0092 179.7738 179.9972 0.0041 0.0049 179.9905 0.0011 179.9871 -179.8374 0.1486 -89.8438 90.173 90.0052 -89.9781 -90.0075 90.0125 90.0057 -89.9742 -179.9814 0.0301 0.0019 -179.9865 179.9845 -0.0431 0.0012 179.9736 89.9521 -90.0292 -90.0209 89.9979 -179.9692 0.0162 0.0039 179.9893 179.9772 -0.0233 0.0041 -179.9964 -179.9755 0.0281 0.0045 -179.9918 179.9807 -0.0308 0.0006 179.9891 179.9935 0.2057 -0.0131 -179.8009 -0.0084 -179.9934 179.9988 0.0138 -179.9812 0.0014 0.0 179.9827 179.981 -0.0155 -0.0003 -179.9968 -0.009 -179.9937 179.9916 0.0068 -0.0116 179.9882 179.9771 -0.0231 0.0053 -179.995 -179.9676 0.0321 -0.0119 179.9816 179.9845 -0.022 0.0016 -179.9882 -179.9871 0.0231 -0.0033 179.9898 -179.9862 0.0068 0.0037 -179.9983 -179.9997 -0.0018 0.0181 179.9931 -179.9817 -0.0067 -0.015 -179.99 179.9854 0.0104 0.0141 179.9919 -179.9794 -0.0015 -0.009 -179.9868 179.9808 0.003 0.0067 179.9962 -179.9863 0.0031 -0.0069 -179.9964 179.9951 0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 18426 LenP2D= 56328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.94D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00612 0.00631 0.01467 0.01883 0.01942 0.01948 0.01986 0.02045 0.02091 0.02128 0.02131 0.02143 0.02148 0.02149 0.02151 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02165 0.02168 0.02169 0.02181 0.02195 0.02229 0.02252 0.02258 0.02279 0.02302 0.02313 0.02366 0.02390 0.02567 0.03036 0.04262 0.13857 0.15610 0.15694 0.15965 0.15990 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16013 0.16017 0.16053 0.16113 0.18265 0.21874 0.21983 0.21999 0.22000 0.22005 0.22025 0.22349 0.22773 0.23325 0.23519 0.23604 0.23955 0.24285 0.24620 0.24858 0.24977 0.25063 0.25179 0.25374 0.26668 0.28718 0.30677 0.34844 0.35089 0.35094 0.35098 0.35128 0.35181 0.35258 0.35265 0.35267 0.35268 0.35270 0.35272 0.35275 0.35281 0.35307 0.35375 0.35427 0.35467 0.36761 0.38468 0.39108 0.39590 0.40753 0.42166 0.42188 0.42209 0.42323 0.42497 0.42800 0.43961 0.44774 0.45649 0.46212 0.46343 0.46362 0.46423 0.46481 0.46485 0.46489 0.46496 0.46504 0.46588 0.46971 0.47733 0.47944 0.49058 0.51652 0.53240 0.53892 0.54189 0.56097 0.58044 RFO step: Lambda=-9.05124923D-08. 1 2 3 0.00134533 0.00000131 0.00000000 0.00000032 0.00000009 0.00000009 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 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 2.58137 2.56753 2.56399 2.61287 2.63471 2.59217 2.57372 2.72741 2.80328 2.79827 2.68734 2.68799 2.81533 2.68065 2.68740 2.68860 2.68837 2.80736 2.67836 2.68704 2.68712 2.06594 2.66851 2.06858 2.66401 2.06817 2.66409 2.06831 2.66383 2.06744 2.66435 2.06900 2.66580 2.07084 2.66600 2.07097 2.07101 2.67419 2.07031 2.67451 2.06995 2.67444 2.07025 2.67434 2.07019 2.07045 2.67283 2.07040 2.67265 2.07033 2.07054 2.07023 2.08623 2.13252 2.01675 2.03507 2.04017 2.04140 2.19946 2.05341 2.01687 2.21288 2.08300 2.12241 2.07676 2.12171 2.12389 2.03758 2.08927 2.11521 2.07739 2.04291 2.15013 2.09013 2.13922 2.07408 2.06724 2.10799 2.10924 2.06596 2.09295 2.12205 2.06769 2.08696 2.10920 2.08651 2.10355 2.06935 2.11029 2.10011 2.09409 2.08886 2.10120 2.06894 2.11302 2.10079 2.09318 2.08912 2.10887 2.08729 2.08663 2.10911 2.08884 2.08471 2.16364 2.01732 2.10214 2.09710 2.09130 2.09478 2.10032 2.08772 2.09513 2.09928 2.08902 2.09489 2.09955 2.08810 2.09552 2.08842 2.09799 2.09677 2.09857 2.08994 2.09465 2.09826 2.08984 2.09504 2.08805 2.09823 2.09689 2.08560 2.09880 2.09879 0.20144 -2.87391 0.18655 -3.03452 0.14765 0.22255 -2.91262 -0.36615 2.85462 3.12970 -0.00838 0.00667 3.13435 -0.39973 2.73463 2.66886 -0.47997 -0.50355 2.58927 2.71110 -0.47927 -0.46933 2.61672 2.67937 -0.51777 3.10883 -0.03339 0.01473 -3.12749 -3.09891 0.02517 -0.00593 3.11815 0.56175 -2.57991 -2.58318 0.55834 -3.14033 0.03537 0.00444 -3.10304 3.13872 0.03168 -0.00606 -3.11310 3.10269 -0.03095 0.01543 -3.11821 -3.09711 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0.00010 0.00002 0.00015 0.00006 -0.00017 -0.00023 -0.00016 -0.00016 -0.00003 0.00013 -0.00015 -0.00018 0.00008 -0.00047 -0.00021 -0.00006 0.00005 0.00024 0.00035 -0.00010 -0.00013 -0.00035 -0.00039 0.00012 0.00004 0.00001 -0.00007 -0.00009 -0.00006 0.00002 0.00004 0.00074 0.00067 0.00074 0.00067 0.00013 0.00008 0.00013 0.00008 -0.00003 0.00010 -0.00003 0.00011 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00002 -0.00007 -0.00042 -0.00050 -0.00055 -0.00063 -0.00010 -0.00006 0.00004 0.00008 -0.00010 -0.00006 -0.00003 0.00001 0.00007 0.00012 0.00000 0.00005 -0.00011 0.00019 -0.00024 0.00006 -0.00002 0.00000 0.00006 0.00008 -0.00003 0.00006 -0.00006 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00005 0.00006 0.00003 0.00002 -0.00001 0.00001 0.00009 -0.00004 0.00004 0.00001 -0.00004 -0.00002 -0.00007 0.00002 0.00007 -0.00008 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00005 0.00002 0.00004 0.00002 -0.00005 -0.00006 -0.00002 -0.00004 0.00001 0.00003 -0.00007 -0.00005 -0.00003 -0.00004 -0.00021 -0.00016 0.00021 0.00002 -0.00002 0.00030 0.00000 0.00002 0.00005 0.00002 0.00008 0.00002 0.00000 -0.00005 0.00005 -0.00007 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00022 -0.00022 -0.00004 -0.00025 0.00011 0.00010 -0.00012 0.00020 -0.00008 -0.00011 0.00016 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00010 0.00005 0.00005 -0.00013 0.00008 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00007 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00006 0.00009 0.00001 -0.00006 0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00024 0.00083 0.00047 0.00035 0.00047 0.00021 0.00032 -0.00083 -0.00071 -0.00018 0.00002 0.00014 -0.00013 -0.00055 -0.00068 -0.00121 -0.00133 0.00057 0.00086 0.00124 0.00153 0.00027 0.00029 0.00040 0.00041 0.00025 0.00020 -0.00004 -0.00009 -0.00025 -0.00036 0.00003 -0.00008 0.00032 0.00027 0.00029 0.00025 0.00009 0.00004 0.00011 0.00006 0.00006 0.00011 0.00003 0.00009 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00008 -0.00002 -0.00006 -0.00184 -0.00197 -0.00203 -0.00215 -0.00014 -0.00010 0.00006 0.00010 -0.00003 0.00001 0.00002 0.00005 0.00005 0.00008 0.00000 0.00004 -0.00017 0.00012 -0.00022 0.00006 0.00003 0.00002 0.00008 0.00007 -0.00002 0.00006 0.00009 0.00017 0.00004 0.00005 0.00003 0.00004 0.00002 0.00001 0.00006 0.00006 -0.00002 -0.00006 -0.00005 -0.00009 -0.00002 -0.00002 -0.00006 -0.00006 -0.00002 -0.00005 -0.00001 -0.00004 0.00001 0.00004 -0.00007 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00004 0.00003 0.00005 2.58133 2.56748 2.56379 2.61271 2.63491 2.59219 2.57370 2.72771 2.80328 2.79829 2.68739 2.68801 2.81541 2.68066 2.68740 2.68856 2.68842 2.80730 2.67834 2.68707 2.68714 2.06593 2.66852 2.06858 2.66402 2.06815 2.66406 2.06831 2.66386 2.06745 2.66432 2.06899 2.66579 2.07083 2.66599 2.07097 2.07101 2.67417 2.07031 2.67452 2.06996 2.67442 2.07025 2.67436 2.07019 2.07045 2.67282 2.07041 2.67265 2.07034 2.07054 2.07022 2.08636 2.13274 2.01654 2.03502 2.03992 2.04151 2.19956 2.05329 2.01708 2.21280 2.08289 2.12258 2.07672 2.12173 2.12391 2.03754 2.08923 2.11523 2.07741 2.04282 2.15018 2.09018 2.13909 2.07416 2.06728 2.10799 2.10925 2.06594 2.09294 2.12208 2.06767 2.08700 2.10913 2.08654 2.10356 2.06933 2.11030 2.10012 2.09405 2.08889 2.10120 2.06897 2.11298 2.10076 2.09313 2.08921 2.10888 2.08723 2.08667 2.10911 2.08881 2.08474 2.16364 2.01734 2.10211 2.09711 2.09129 2.09478 2.10035 2.08772 2.09510 2.09927 2.08904 2.09488 2.09956 2.08812 2.09549 2.08840 2.09801 2.09677 2.09857 2.08994 2.09465 2.09828 2.08985 2.09502 2.08805 2.09821 2.09691 2.08559 2.09881 2.09878 0.20168 -2.87308 0.18701 -3.03418 0.14813 0.22276 -2.91230 -0.36698 2.85391 3.12952 -0.00836 0.00680 3.13422 -0.40028 2.73395 2.66765 -0.48130 -0.50297 2.59013 2.71234 -0.47774 -0.46906 2.61701 2.67977 -0.51736 3.10908 -0.03319 0.01469 -3.12758 -3.09917 0.02481 -0.00590 3.11808 0.56207 -2.57964 -2.58289 0.55859 -3.14025 0.03541 0.00455 -3.10298 3.13878 0.03179 -0.00602 -3.11301 3.10269 -0.03094 0.01542 -3.11821 -3.09713 0.02982 -0.01070 3.11625 2.79324 -0.42464 -0.35193 2.71337 0.00278 3.11136 -3.13501 -0.02642 3.14002 0.02905 -0.00146 -3.11243 3.14087 0.03412 -0.00084 -3.10759 0.00036 -3.12641 3.10780 -0.01896 -0.01116 3.13096 3.13113 -0.00995 -0.00644 3.12997 -3.13047 0.00594 -0.00759 3.13540 3.12584 -0.01436 -0.00187 3.13372 -3.12885 0.00674 0.00219 -3.13119 3.11316 -0.02022 0.00242 -3.12981 3.10925 -0.02298 -0.00132 -3.13940 3.13976 0.00167 0.01010 -3.13500 -3.12629 0.01180 -0.00513 -3.14134 3.13506 -0.00114 0.00985 -3.13712 -3.12571 0.01049 -0.00059 3.14020 3.13276 -0.00963 -0.00169 3.14070 3.13051 -0.01028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000014 0.006259 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.432450e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 5 11 3 6 11 10 21 6 7 9 15 16 12 13 14 17 18 11 13 19 20 31 21 32 22 33 23 34 24 35 25 36 27 37 28 38 39 26 40 26 41 29 42 29 43 44 30 45 30 46 47 48 1.366 1.3587 1.3568 1.3827 1.3942 1.3717 1.362 1.4433 1.4834 1.4808 1.4221 1.4224 1.4898 1.4185 1.4221 1.4227 1.4226 1.4856 1.4173 1.4219 1.422 1.0932 1.4121 1.0946 1.4097 1.0944 1.4098 1.0945 1.4096 1.094 1.4099 1.0949 1.4107 1.0958 1.4108 1.0959 1.0959 1.4151 1.0956 1.4153 1.0954 1.4153 1.0955 1.4152 1.0955 1.0956 1.4144 1.0956 1.4143 1.0956 1.0957 1.0955 -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 = 0.0001|-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 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 5 3 2 10 1 1 6 2 2 5 5 5 15 12 12 13 6 6 17 4 4 11 1 1 3 8 8 19 8 8 10 8 8 21 7 7 22 7 7 23 9 9 24 9 9 25 12 12 27 12 12 28 4 4 14 15 15 26 16 16 26 17 17 29 18 18 29 22 22 23 19 19 30 20 20 30 24 24 25 27 27 28 1 2 3 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 27 27 27 28 28 28 29 29 29 30 30 30 11 6 11 21 6 7 7 5 9 9 15 16 16 13 14 14 17 18 18 11 13 13 3 10 10 19 20 20 10 31 31 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 27 37 37 28 38 38 14 39 39 26 40 40 26 41 41 29 42 42 29 43 43 23 44 44 30 45 45 30 46 46 25 47 47 28 48 48 119.5322 122.1845 115.5515 116.6007 116.8929 116.9637 126.0197 117.6515 115.5584 126.7889 119.3472 121.6053 118.9896 121.5652 121.6897 116.7448 119.7066 121.1925 119.0258 117.0503 123.1935 119.7559 122.5681 118.8358 118.4442 120.7788 120.8504 118.3707 119.9172 121.5847 118.4701 119.5739 120.8485 119.5482 120.5243 118.5651 120.9106 120.3272 119.9826 119.6827 120.39 118.5415 121.0669 120.3665 119.9304 119.6978 120.8295 119.5927 119.5548 120.8433 119.682 119.445 123.9676 115.5838 120.4437 120.1552 119.8229 120.0219 120.3396 119.6178 120.0419 120.2797 119.6918 120.0285 120.2952 119.6394 120.0645 119.6577 120.2061 120.1358 120.239 119.7445 120.0149 120.2214 119.7392 120.0372 119.6363 120.22 120.1431 119.4959 120.2523 120.2518 -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 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 11 11 5 5 6 3 3 2 2 21 21 10 10 1 1 7 7 1 1 6 6 2 2 5 5 5 5 16 16 5 5 15 15 13 13 14 14 12 12 14 14 12 12 13 13 6 6 18 18 6 6 17 17 4 4 13 13 4 4 11 11 8 8 20 20 8 8 19 19 8 8 32 32 7 7 33 33 7 7 34 34 9 9 35 35 9 9 36 36 12 12 37 37 12 12 38 38 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 45 45 20 20 46 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 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 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 5 5 11 11 3 6 6 11 11 10 10 21 21 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 6 7 3 10 11 5 9 1 10 11 13 14 39 2 9 2 9 15 16 15 16 17 18 17 18 22 33 22 33 23 34 23 34 19 20 19 20 10 31 10 31 21 32 21 32 24 35 24 35 25 36 25 36 1 3 1 3 8 31 8 31 27 37 27 37 28 38 28 38 4 39 4 39 26 40 26 40 26 41 26 41 29 42 29 42 29 43 29 43 30 45 30 45 30 46 30 46 23 44 23 44 22 44 22 44 25 47 25 47 24 47 24 47 28 48 28 48 27 48 27 11.5418 -164.6629 10.6883 -173.8654 8.46 12.7513 -166.8807 -20.979 163.5576 179.3186 -0.4799 0.382 179.5853 -22.9026 156.6828 152.9144 -27.5002 -28.8512 148.3541 155.3345 -27.4602 -26.8906 149.927 153.5165 -29.6659 178.1228 -1.913 0.8439 -179.192 -177.5546 1.442 -0.3396 178.657 32.1857 -147.8181 -148.0055 31.9907 -179.9279 2.0265 0.2543 -177.7913 179.8354 1.8149 -0.347 -178.3675 177.7709 -1.7736 0.8842 -178.6603 -177.4511 1.7128 -0.6123 178.5516 160.1467 -24.2173 -20.0476 155.5884 0.1672 178.2733 -179.626 -1.5199 179.9113 1.6643 -0.085 -178.332 179.9557 1.95 -0.048 -178.0537 0.0299 -179.1366 178.0765 -1.0901 -0.641 179.3894 179.3957 -0.5739 -0.368 179.3303 -179.3676 0.3307 -0.437 179.6423 179.0958 -0.8249 -0.1079 179.5488 -179.2737 0.383 0.1264 -179.4007 178.3741 -1.153 0.1402 -179.3236 178.1505 -1.3133 -0.0743 -179.8719 179.8952 0.0976 0.5779 -179.6243 -179.1191 0.6786 -0.2916 -179.9844 179.6287 -0.064 0.5638 -179.7432 -179.0914 0.6016 -0.0336 179.9218 179.4923 -0.5524 -0.0985 179.9461 179.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.3049999999997 AuxInfo=1/0/N:30,26,29,27,28,22,23,24,25,19,20,15,16,17,18,14,21,13,12,7,9,8,10,5,6,11,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,30.2/rA:48N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s5;;s6;s4;s1s3s10;s8;s8s10;s8;s7;s7;s9;s9;s12;s12;s4s14;s15;s16;s17;s18;s22s23;s19;s20;s24s25;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768961 0.000000 2.396654 1.349247 0.000000 3.565842 3.966309 2.617354 0.000000 1.341491 2.362458 2.697561 4.610991 0.000000 2.371151 1.345360 2.319065 4.778666 1.371290 0.000000 2.346704 3.705757 4.141068 5.885722 1.444553 2.479709 0.000000 4.151257 5.973891 4.750738 2.794903 5.490796 6.274694 6.287797 0.000000 3.713841 2.352878 3.604111 6.161946 2.486433 1.442926 2.976249 7.711058 0.000000 2.371234 3.609941 2.373795 1.351902 3.574676 4.063337 4.717610 2.378116 5.503822 0.000000 1.338740 2.304550 1.345121 2.357744 2.253425 2.619891 3.557113 3.715999 4.061140 1.443668 0.000000 5.070789 7.222089 6.070097 4.241681 6.394709 7.353528 6.943670 1.446779 8.759525 3.711491 4.921275 0.000000 2.762144 4.765227 3.651296 2.417551 4.102730 4.935933 4.919020 1.390355 6.362128 1.385578 2.462623 2.458997 0.000000 4.954411 6.218494 4.891301 2.417535 6.244447 6.788921 7.238582 1.390243 8.226759 2.728687 4.171279 2.458269 2.405138 0.000000 3.201871 4.541895 4.986851 6.635641 2.460754 3.342718 1.395938 6.853419 3.622117 5.455668 4.388880 7.391469 5.538158 7.859102 0.000000 3.205237 4.544386 4.991040 6.643406 2.461449 3.343282 1.396025 6.864407 3.620192 5.463473 4.393422 7.403517 5.547809 7.869955 2.415927 0.000000 4.552340 3.210657 4.432818 6.949589 3.351747 2.460792 3.625495 8.498075 1.396822 6.321557 4.912528 9.526070 7.161722 9.009251 4.467539 3.754731 0.000000 4.552828 3.211308 4.433406 6.948413 3.352168 2.461347 3.623398 8.494469 1.396727 6.320149 4.913109 9.521482 7.158987 9.005867 3.754603 4.461995 2.415912 0.000000 5.722157 7.938125 6.830691 5.083932 6.999879 8.004713 7.437454 2.460740 9.378169 4.542687 5.672779 1.394898 3.313523 3.313272 7.636881 8.021968 10.270629 9.977338 0.000000 5.724107 7.942983 6.834208 5.085499 7.003605 8.009670 7.442128 2.461430 9.384210 4.544399 5.674701 1.394807 3.314891 3.313873 8.014843 7.654719 9.988863 10.271901 2.415909 0.000000 4.667247 5.317917 3.969153 1.351910 5.826511 6.104532 7.013938 2.378093 7.501908 2.297595 3.593396 3.711062 2.728741 1.385591 7.711601 7.721014 8.276600 8.274317 4.542585 4.543673 0.000000 4.443634 5.866194 6.349341 7.928889 3.739420 4.605176 2.417959 7.870899 4.649138 6.695600 5.700086 8.223269 6.610469 8.979174 1.394920 2.789718 5.264534 4.672574 8.386829 8.733530 8.950292 0.000000 4.445924 5.868013 6.352505 7.935250 3.739756 4.605482 2.417896 7.880330 4.647570 6.701821 5.703448 8.233968 6.618416 8.988535 2.789647 1.394795 4.674819 5.257834 8.738808 8.404130 8.958263 2.415926 0.000000 5.876709 4.452682 5.737956 8.297180 4.615899 3.739389 4.655684 9.876797 2.419347 7.694130 6.273460 10.888503 8.531173 10.390057 5.268125 4.676776 1.394877 2.789676 11.596521 11.349044 9.633217 5.832697 5.304646 0.000000 5.877195 4.453207 5.738474 8.296264 4.616319 3.739843 4.654184 9.873793 2.419375 7.693060 6.274003 10.884597 8.528978 10.387207 4.678953 5.261650 2.789728 1.394968 11.337694 11.599048 9.631327 5.304667 5.825090 2.415911 0.000000 4.949956 6.427624 6.932255 8.504922 4.236516 5.121125 2.791964 8.337481 5.084789 7.239090 6.254870 8.614022 7.089596 9.494049 2.415951 2.415909 5.353830 5.348620 8.908325 8.914432 9.512950 1.394836 1.394818 5.849328 5.844697 0.000000 6.842951 9.208785 8.144393 6.447598 8.078533 9.173720 8.341932 3.739386 10.512145 5.862888 6.937247 2.416027 4.566646 4.566327 8.462546 8.813301 11.369113 11.103602 1.394932 2.789623 5.862711 9.039289 9.368361 12.674389 12.436893 9.475287 0.000000 6.844493 9.212865 8.147235 6.448730 8.081674 9.177948 8.346026 3.739767 10.517436 5.864117 6.938720 2.415947 4.567556 4.566683 8.805072 8.480324 11.115129 11.368924 2.789717 1.394791 5.863458 9.361806 9.056923 12.448260 12.675506 9.480982 2.415909 0.000000 6.437767 4.958570 6.289981 8.894283 5.132738 4.236574 5.092621 10.497069 2.793648 8.295182 6.853564 11.507569 9.138254 11.014386 5.359229 5.354096 2.415932 2.416076 12.083417 12.090544 10.243459 5.850999 5.846295 1.394727 1.394938 6.079862 13.166289 13.172732 0.000000 7.340210 9.784371 8.728757 7.031473 8.568613 9.707607 8.761226 4.236571 11.038087 6.422597 7.490570 2.789792 5.078996 5.078366 9.012185 9.025373 11.759589 11.753451 2.416056 2.415913 6.422146 9.505909 9.518300 13.072157 13.066756 9.749248 1.394857 1.394845 13.678757 0.000000 2.470235 4.955969 4.056936 3.401425 3.755988 4.826897 4.281770 2.147939 6.183653 2.170071 2.728664 2.674403 1.086276 3.389045 4.826519 4.836062 6.962785 6.959893 3.365331 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9.549109 2.516830 5.017651 8.346174 5.151848 5.442158 9.481990 10.035686 0.000000 5.789698 6.376750 7.141997 9.345315 4.704922 5.198239 3.446417 9.652222 5.018942 8.172637 6.916312 10.134240 8.305131 10.681641 3.918925 2.171095 5.745340 4.740079 9.566912 11.375744 10.496269 3.440860 1.095371 6.153861 5.234875 2.180620 10.329785 12.023966 5.923071 11.546704 7.483571 11.726335 5.013143 2.493121 6.286433 4.577478 8.689936 11.931225 11.419409 4.348200 0.000000 7.075273 4.876811 6.192649 8.795467 5.978875 4.681284 6.482885 10.928872 3.447836 8.510331 7.130981 12.154869 9.627204 11.143469 7.810547 5.996140 2.171901 3.921852 12.268303 13.373437 10.137326 8.578608 6.973141 1.095531 3.440811 8.213725 13.544494 14.552996 2.180575 14.638344 9.562933 12.183827 8.360920 5.077239 2.516939 5.016604 11.458238 13.469087 10.505536 9.615234 6.938871 0.000000 6.399953 5.789907 6.959772 9.091485 5.210992 4.698415 5.045385 10.423262 3.447332 8.415769 7.105880 11.339903 9.113114 10.981731 5.799445 4.741087 3.921303 2.171555 10.986529 12.735373 10.341436 6.215089 5.251070 3.440995 1.095497 5.968535 12.071612 13.683008 2.180890 13.384125 8.765404 12.011964 6.345453 4.545817 5.015038 2.494113 9.963965 13.154514 10.957946 7.010968 5.442883 4.348516 0.000000 6.135383 7.632895 8.107182 9.730787 5.421188 6.400780 3.938554 9.347107 6.525656 8.420875 7.453633 9.491527 8.161893 10.568182 3.441485 3.442780 7.586058 6.014601 8.617542 10.713403 10.686981 2.182447 2.181847 8.109974 6.670699 1.095634 9.109408 11.112674 7.699514 10.375973 7.175617 11.519554 4.354027 4.342459 8.176664 5.400437 7.723318 11.457615 11.708414 2.514490 2.513757 9.030630 6.619810 0.000000 6.766522 9.419081 8.589726 7.374904 7.807275 9.116300 7.710440 4.703704 10.344383 6.471150 7.225877 3.452082 5.088970 5.901462 6.628435 8.884862 11.611268 10.436379 2.173474 3.916409 7.097541 6.927005 9.102746 12.801625 11.749049 8.214695 1.095610 3.438043 12.870712 2.179727 4.593762 6.075759 5.758878 9.756827 11.722098 9.592142 2.494856 5.011996 8.033833 6.347189 10.108602 13.764134 11.979736 8.656265 0.000000 8.595933 10.650797 9.441567 7.377955 9.901331 10.906801 10.309602 4.704620 12.343088 7.103864 8.370354 3.452246 5.896711 5.094031 9.663363 11.501533 13.342320 12.860415 3.916730 2.173481 6.473289 10.316393 12.047316 14.693791 14.258338 11.506000 3.438167 1.095574 15.124712 2.179854 6.080191 4.586737 8.802684 12.104764 13.113474 12.256035 5.012346 2.493084 7.025276 10.035566 13.013276 15.483189 14.740566 12.117015 4.346394 0.000000 7.635029 6.120003 7.450503 9.886067 6.408396 5.418663 6.528824 11.696221 3.938680 9.423490 8.033811 12.787891 10.366154 12.071356 7.611855 5.983839 3.442725 3.442552 12.649640 14.120341 11.208694 8.133663 6.643897 2.182754 2.181886 7.700458 13.836822 15.193331 1.095681 15.068249 10.154669 13.116978 8.215334 5.338033 4.355699 4.342952 11.705047 14.383750 11.678552 9.065611 6.570937 2.514968 2.514246 8.366334 13.876743 16.202535 0.000000 8.552101 11.007677 9.980232 8.313966 9.728368 10.945876 9.802952 5.437023 12.287658 7.685382 8.717293 3.947215 6.296430 6.301608 8.864931 10.961789 13.453949 12.559097 3.442748 3.442617 7.683185 9.231299 11.252172 14.729430 13.918798 10.453711 2.182195 2.182107 14.950436 1.095516 6.090852 6.084606 8.015206 11.743976 13.410160 11.797997 4.343046 4.341968 8.445860 8.716755 12.223366 15.625774 14.243341 10.896394 2.514398 2.514651 15.993008 0.000000 0.2767309 0.0761253 0.0618448 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= 313 313 313 314 316 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 18175 LenP2D= 55330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.91D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 316 316 316 316 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1218.48657813183 -1218.60471002613 -0.118131894297 -1218.79719522820 -0.192485202068 -1218.80809171779 -0.010896489594 -1218.84102176211 -0.032930044317 -1218.84399738365 -0.002975621545 -1218.84445328688 -0.000455903231 -1218.84448598353 -0.000032696650 -1218.84449666555 -0.000010682017 -1218.84424266585 0.000253999701 -1218.84426256252 -0.000019896669 -1218.84425924635 0.000003316167 -1218.84426293492 -0.000003688571 -1218.84426306371 -0.000000128785 -1218.84426306538 -0.000000001677 -1218.84426306570 -0.000000000320 -1218.84426306581 -0.000000000110 -1218.84426306577 0.000000000048 -1218.84426307 18 1.215049080124e+03 -7.838049803410e+03 2.901922398559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. -2.92829827e-01 -2.03375641e+00 1.50214968e-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 48 7 7 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005347428 -0.012977904 -0.000124162 0.001769895 0.031704526 -0.000022100 0.009904694 0.027044199 0.000042253 -0.009044961 0.014382582 0.000007206 -0.018703462 -0.028348267 -0.000053092 0.012909236 0.015426794 0.000068204 0.010780033 -0.011915747 -0.000129858 -0.001149389 -0.001152655 -0.000045908 0.012824623 -0.006428647 -0.000079521 0.002076164 0.011327832 -0.000202271 -0.012599005 -0.000800907 0.000219283 -0.005434725 -0.005859316 0.000112360 -0.004337224 -0.013534974 0.000001507 -0.010990945 0.006970584 0.000010222 0.000269513 -0.000017511 0.011532775 0.000330969 0.000151392 -0.011483547 -0.000149489 -0.000264808 -0.011047722 -0.000148091 -0.000297255 0.011186959 -0.001432631 -0.001581573 0.013045831 -0.001395671 -0.001409021 -0.013111190 0.010438041 0.019154290 0.000035745 0.000854521 -0.004648609 0.008835654 0.000971669 -0.004779377 -0.008956151 0.004752835 -0.000097932 -0.009021065 0.004682764 -0.000143705 0.008817729 0.003987604 -0.012584491 0.000060035 -0.004045752 -0.004288209 0.009159506 -0.004169447 -0.004340963 -0.009126401 0.013008353 -0.001232476 0.000188910 -0.009371747 -0.009995872 0.000030279 0.004985744 -0.002292301 -0.000020279 -0.006132878 -0.000410139 0.000008638 -0.001586513 0.004442233 0.003965890 -0.001523081 0.004406457 -0.003949303 -0.004591419 0.000904126 -0.003985558 -0.004575952 0.000867189 0.003917687 0.003534474 0.003661973 0.003503332 0.003522179 0.003661070 -0.003536906 -0.002383965 0.007847647 0.000005539 0.000816927 -0.002871954 0.005770970 0.000856193 -0.002821244 -0.005685331 0.002966961 -0.000136753 -0.005661345 0.002955081 -0.000167121 0.005711563 0.002094549 -0.006369737 0.000001713 -0.002144792 -0.002328653 0.005756028 -0.002176362 -0.002327733 -0.005763448 0.006711716 -0.000607932 0.000003822 -0.004569810 -0.004919103 0.000005516 0.031704526 0.007611608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1218.89545725659 -1218.89540891499 0.000048341602 -1218.89540610296 0.000002812028 -1218.89555640060 -0.000150297636 -1218.89556960646 -0.000013205862 -1218.89555114811 0.000018458345 -1218.89557178336 -0.000020635244 -1218.89557264490 -0.000000861538 -1218.89557265664 -0.000000011743 -1218.89557265768 -0.000000001041 -1218.89557265776 -0.000000000083 -1218.89557265775 0.000000000012 -1218.89557266 12 1.212754631858e+03 -7.738042957449e+03 2.853189004314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15972 0.83027 0.88400 0.76136 1.02499 1.03046 0.87858 0.10192 0.13256 0.27121 1.16004 0.82991 0.91072 0.81866 0.94632 0.99209 0.88885 0.07444 0.24142 0.24508 1.16015 0.82978 0.92396 0.82851 0.85582 0.99425 0.95074 -0.02758 0.24182 0.26606 1.15980 0.83023 0.89434 0.76134 1.04775 1.03628 0.82469 0.05968 0.08751 0.26800 1.17438 0.81382 0.76359 0.42896 0.86982 0.93341 0.76580 -0.00220 -0.05170 0.23450 1.17437 0.81376 0.76299 0.44319 0.92460 0.87338 0.77653 -0.03339 0.07760 0.19757 1.17434 0.81380 0.75174 0.47147 0.89001 0.88364 0.83386 -0.09046 -0.09550 0.04608 1.17439 0.81384 0.75768 0.43613 0.92060 0.91875 0.75150 -0.19011 -0.17606 0.21870 1.17434 0.81382 0.75143 0.46487 0.88661 0.84165 0.88079 -0.10721 0.09574 -0.12734 1.17436 0.81383 0.76426 0.42235 0.91031 0.88116 0.78913 0.00941 -0.00192 0.22206 1.17442 0.81386 0.78168 0.39808 0.92202 0.81930 0.80866 -0.01074 0.21104 0.20549 1.17436 0.81384 0.75325 0.46358 0.90346 0.88072 0.81705 -0.15645 -0.06651 0.07244 1.17434 0.81385 0.74951 0.59470 0.91301 0.95391 0.75504 0.03471 0.21741 0.21875 1.17437 0.81398 0.75193 0.56176 0.94062 0.91381 0.76288 0.17379 -0.01140 0.23592 1.17439 0.81398 0.75388 0.56013 0.88243 0.91281 0.81190 0.20211 0.05590 0.21146 1.17439 0.81394 0.75324 0.56765 0.86640 0.92378 0.81831 0.15177 0.07661 0.22306 1.17439 0.81399 0.75404 0.56715 0.91390 0.80012 0.89323 0.04181 0.18925 0.22772 1.17439 0.81395 0.75257 0.56483 0.92189 0.81389 0.87370 0.10397 0.20844 0.14764 1.17439 0.81400 0.75193 0.56241 0.92891 0.87387 0.80796 0.18860 0.09429 0.19489 1.17439 0.81400 0.75173 0.56131 0.89959 0.89794 0.81344 0.06516 0.19071 0.22379 1.17442 0.81411 0.76895 0.50432 0.86766 0.96435 0.75185 0.13915 0.17629 0.22021 1.17441 0.81412 0.75382 0.53443 0.87308 0.91485 0.81828 0.09628 0.05684 0.19797 1.17441 0.81413 0.75538 0.52372 0.88164 0.90903 0.81576 0.17108 0.00956 0.17359 1.17441 0.81412 0.75418 0.53524 0.91808 0.81443 0.87332 0.06321 0.20423 0.08137 1.17441 0.81414 0.75528 0.52148 0.90771 0.81210 0.88670 0.00631 0.18431 0.16500 1.17443 0.81414 0.75685 0.54138 0.86295 0.93106 0.80206 0.06468 0.14858 0.14269 1.17442 0.81412 0.75490 0.52863 0.90320 0.89464 0.80649 -0.01719 0.16319 0.21389 1.17442 0.81413 0.75496 0.52917 0.92630 0.87678 0.80120 0.15411 0.02286 0.18102 1.17443 0.81414 0.75656 0.54125 0.93152 0.80190 0.86327 0.14503 0.15541 0.05678 1.17443 0.81415 0.75663 0.53253 0.91448 0.88960 0.79520 0.07550 0.11945 0.16407 0.51062 0.21424 0.51404 0.24805 0.51280 0.22479 0.51488 0.22540 0.51102 0.21001 0.51565 0.22959 0.51625 0.24187 0.51637 0.24417 0.51606 0.23957 0.51568 0.25469 0.51540 0.25162 0.51550 0.25319 0.51563 0.25362 0.51544 0.25149 0.51579 0.25543 0.51572 0.25446 0.51556 0.25259 0.51548 0.25163 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 N N N 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 C H H H H H H H H H H H H H H H H H H -0.075071 -0.107536 -0.023495 0.030355 0.069629 -0.010590 0.321031 0.374571 0.325304 0.015027 -0.123817 0.344274 -0.425230 -0.317664 -0.378996 -0.369143 -0.375602 -0.375260 -0.391248 -0.392066 -0.381300 -0.234082 -0.228316 -0.232597 -0.227437 -0.238833 -0.236295 -0.234946 -0.240297 -0.236047 0.275136 0.237907 0.262404 0.259716 0.278968 0.254763 0.241874 0.239463 0.244364 0.229628 0.232981 0.231315 0.230750 0.233076 0.228775 0.229818 0.231848 0.232890 0.00000 -2.52646897e-01 -1.87768186e+00 9.08763544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6422 -4.7726 2.3098 5.3409 -125.1654 -169.0374 -175.5817 -5.0929 0.7340 -1.7105 31.4295 -12.4426 -18.9869 -5.0929 0.7340 -1.7105 -43.1575 -61.7939 58.4221 -26.2898 20.7845 -5.3098 22.3297 -3.8850 49.8569 17.8330 -14850.6574 -4217.9999 -789.1851 203.2706 379.6551 -353.1530 333.8837 180.0784 406.0128 -3284.4816 -3093.5047 -916.0110 -39.4709 -53.4730 -20.3662 0 -1218.8955727 4.324E-9 3.046E-5 23.3670356,-9.2507597,-14.1162759,-3.786446,0.5457042,-1.271718 C01 [X(C26H18N4)] -0.2526469 -1.8776819 0.9087635 @ 0.000016025 0.000025695 -0.000011486 -0.000109461 -0.000052357 0.000046988 0.000151978 0.000045309 -0.000074845 -0.000015321 0.000035734 0.000007677 -0.000055495 -0.000104401 0.000085008 0.000037000 0.000159159 -0.000095115 0.000013187 0.000016827 -0.000053082 -0.000011122 0.000022676 0.000003197 0.000020484 -0.000002314 0.000003891 0.000006097 -0.000045696 0.000025068 -0.000064901 -0.000044820 0.000050732 -0.000003842 -0.000001822 -0.000005879 0.000006948 0.000007710 -0.000017114 0.000003571 -0.000009598 0.000000503 -0.000020237 -0.000007366 0.000010526 0.000014301 -0.000031697 0.000015247 -0.000032609 -0.000019853 0.000006337 0.000027650 -0.000008568 0.000032961 -0.000010032 -0.000017945 0.000009281 -0.000007637 -0.000003579 -0.000001292 0.000031542 -0.000003116 -0.000022183 0.000011815 -0.000001409 -0.000002001 -0.000008223 0.000015626 -0.000000887 0.000016869 -0.000001185 0.000008494 -0.000020914 -0.000000886 -0.000007394 -0.000009338 -0.000006093 0.000007587 0.000001433 0.000010030 -0.000001946 0.000009965 0.000003378 -0.000000910 0.000000484 0.000004826 -0.000007705 -0.000003601 -0.000003421 0.000000749 0.000005146 0.000007421 -0.000006461 0.000002482 0.000000140 0.000004054 0.000005904 -0.000000691 -0.000004570 -0.000008118 -0.000002217 -0.000003643 0.000004647 0.000001633 0.000000832 -0.000002766 0.000007966 -0.000005228 -0.000003441 0.000004383 -0.000001665 0.000001323 -0.000003344 -0.000002435 -0.000004832 -0.000000590 0.000001616 -0.000002129 0.000000716 0.000000476 0.000001435 -0.000002120 0.000004216 0.000001101 -0.000001157 0.000003086 0.000002928 0.000001064 0.000001288 0.000000817 0.000001782 0.000001608 0.000000405 0.000000262 -0.000002358 -0.000001067 0.000001288 0.000000268 -0.000000759 -0.000000547 -0.000000786 0.000000305 0.000003166 -0.000002703 368.3049999999997 AuxInfo=1/0/N:30,26,29,27,28,22,23,24,25,19,20,15,16,17,18,14,21,13,12,7,9,8,10,5,6,11,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,30.2/rA:48N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s5;;s6;s4;s1s3s10;s8;s8s10;s8;s7;s7;s9;s9;s12;s12;s4s14;s15;s16;s17;s18;s22s23;s19;s20;s24s25;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000070594 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C26H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.3049999999997 0 1 AuxInfo=1/0/N:30,26,29,27,28,22,23,24,25,19,20,15,16,17,18,14,21,13,12,7,9,8,10,5,6,11,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,30.2/rA:48N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s5;;s6;s4;s1s3s10;s8;s8s10;s8;s7;s7;s9;s9;s12;s12;s4s14;s15;s16;s17;s18;s22s23;s19;s20;s24s25;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7982.inp" -scrdir="/scratch/" chk=000070594-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 000070594 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 14 14 14 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 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 0 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 (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| 0.000166 0.000044 0.097813 0.024966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.474290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2453.2037628515 336 792 336 101 101 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 48 48 48 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 0 368.3049999999997 AuxInfo=1/0/N:30,26,29,27,28,22,23,24,25,19,20,15,16,17,18,14,21,13,12,7,9,8,10,5,6,11,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,30.2/rA:48N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s5;;s6;s4;s1s3s10;s8;s8s10;s8;s7;s7;s9;s9;s12;s12;s4s14;s15;s16;s17;s18;s22s23;s19;s20;s24s25;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.746026 0.000000 2.414390 1.356808 0.000000 3.645253 4.088026 2.820611 0.000000 1.366001 2.418079 2.791236 4.760370 0.000000 2.394276 1.382671 2.398170 4.894113 1.443281 0.000000 2.429845 3.781794 4.225547 6.060164 1.483431 2.608012 0.000000 4.284652 6.100173 4.901158 2.876950 5.650599 6.440751 6.452223 0.000000 3.772848 2.423045 3.690792 6.204791 2.614491 1.480782 3.252273 7.860601 0.000000 2.449485 3.673165 2.474659 1.371718 3.706239 4.170270 4.872396 2.454904 5.584161 0.000000 1.358675 2.327371 1.394226 2.437640 2.354060 2.702004 3.673610 3.812900 4.143896 1.485593 0.000000 5.243191 7.371491 6.233187 4.366756 6.575440 7.554436 7.118992 1.489808 8.964080 3.831444 5.049569 0.000000 2.875620 4.834173 3.728828 2.453399 4.240263 5.070934 5.072765 1.418537 6.501119 1.417325 2.511137 2.538567 0.000000 5.057950 6.339768 5.056260 2.449104 6.390965 6.923762 7.399831 1.422109 8.308304 2.765718 4.251210 2.543201 2.418740 0.000000 2.865986 4.925654 5.115339 6.394264 2.508121 3.834695 1.422079 6.188588 4.523767 5.103766 4.224360 6.592660 4.934525 7.305078 0.000000 3.684255 4.337025 5.042547 7.220669 2.536824 3.129268 1.422421 7.747978 3.288895 6.086717 4.785408 8.404281 6.357338 8.678835 2.450774 0.000000 4.904238 2.841661 4.195941 6.853426 3.837132 2.510975 4.510532 8.815388 1.422748 6.428850 5.010913 10.006983 7.488478 9.120981 5.854350 4.294859 0.000000 4.350246 3.685571 4.829029 7.072206 3.141765 2.529555 3.311836 8.465541 1.422623 6.361204 4.992957 9.453829 7.118429 9.013364 4.336592 3.285147 2.451979 0.000000 5.209867 7.670977 6.698532 5.238236 6.435881 7.595523 6.708987 2.531690 8.931117 4.426651 5.378572 1.421921 3.035719 3.775240 5.930283 7.992338 10.101259 9.232900 0.000000 6.555817 8.531758 7.317725 5.240699 7.894051 8.825836 8.450043 2.532625 10.261801 4.943586 6.244621 1.421963 3.770875 3.040764 7.938063 9.693114 11.241968 10.817749 2.442410 0.000000 4.757602 5.448570 4.165099 1.361954 5.976305 6.226642 7.185755 2.449230 7.545616 2.325853 3.676457 3.827386 2.757702 1.412116 7.342842 8.402779 8.212069 8.358820 4.937049 4.426934 0.000000 4.248960 6.202365 6.464034 7.753894 3.807149 5.039941 2.458883 7.291952 5.511296 6.436031 5.602114 7.488594 6.122069 8.499620 1.409734 2.827682 6.785488 5.125424 6.644002 8.778400 8.649355 0.000000 4.835237 5.745536 6.404190 8.444689 3.824500 4.527069 2.456795 8.648857 4.556673 7.236020 6.033044 9.117255 7.311907 9.700504 2.823621 1.409774 5.501058 4.279382 8.528593 10.385155 9.561348 2.446965 0.000000 6.187107 4.225192 5.574388 8.164239 5.042978 3.807007 5.500868 10.150304 2.457732 7.773427 6.366553 11.330104 8.824761 10.446130 6.791507 5.082176 1.409637 2.826324 11.367049 12.590402 9.513894 7.568122 6.087386 0.000000 5.758890 4.831339 6.063394 8.346638 4.538202 3.819230 4.574056 9.847789 2.457573 7.716657 6.351781 10.845205 8.513091 10.351056 5.541705 4.268709 2.825862 1.409912 10.604368 12.213439 9.638755 6.130129 5.017602 2.446739 0.000000 5.068880 6.551287 7.020728 8.685465 4.325601 5.324882 2.842923 8.456273 5.529636 7.393387 6.382340 8.716912 7.218852 9.628778 2.448307 2.450753 6.640643 5.105279 7.936295 9.978123 9.678447 1.415118 1.415288 7.266278 5.903147 0.000000 6.475794 9.011608 8.066197 6.618554 7.633606 8.865408 7.728064 3.828672 10.172853 5.825507 6.741977 2.463300 4.422641 4.960806 6.797070 8.947716 11.376199 10.399641 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1.093247 3.430245 4.065582 5.651386 7.393651 6.814066 2.806105 4.101480 3.848633 5.157617 6.475242 8.706276 8.220861 6.273908 4.102039 5.076767 9.076255 5.083501 0.000000 6.136126 7.403630 6.111689 3.419446 7.474926 8.010544 8.455076 2.194793 9.384126 3.858827 5.343990 2.785617 3.426615 1.094647 8.290910 9.745314 10.183941 10.072079 4.096806 2.798237 2.171850 9.442247 10.736458 11.500418 11.400111 10.608111 5.071279 4.094947 12.064747 5.077005 4.365316 0.000000 2.552960 4.997234 4.949579 5.759584 2.693202 4.076390 2.169899 5.319313 4.951600 4.468947 3.845191 5.680692 4.149659 6.455744 1.094429 3.435928 6.320851 4.819102 4.984435 7.056102 6.591803 2.184091 3.917898 7.333228 6.090480 3.445896 5.894801 7.726426 7.240877 7.228199 3.297077 7.402426 0.000000 4.020485 3.942749 4.840394 7.307320 2.764982 2.845826 2.185691 8.185077 2.760032 6.299603 4.893537 8.975181 6.772171 8.991294 3.445589 1.094504 3.483498 3.032596 8.706682 10.235434 8.563173 3.922090 2.171079 4.248529 3.892066 3.439483 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6.075759 5.758878 9.756827 11.722099 9.592142 2.494856 5.011996 8.033834 6.347189 10.108602 13.764135 11.979736 8.656265 0.000000 8.595933 10.650798 9.441567 7.377956 9.901331 10.906802 10.309602 4.704621 12.343088 7.103864 8.370354 3.452247 5.896711 5.094031 9.663363 11.501533 13.342321 12.860416 3.916731 2.173482 6.473290 10.316394 12.047317 14.693792 14.258338 11.506001 3.438167 1.095575 15.124713 2.179854 6.080191 4.586737 8.802685 12.104765 13.113475 12.256036 5.012347 2.493084 7.025276 10.035566 13.013277 15.483189 14.740567 12.117016 4.346394 0.000000 7.635029 6.120003 7.450503 9.886067 6.408397 5.418663 6.528824 11.696221 3.938681 9.423490 8.033811 12.787892 10.366155 12.071357 7.611855 5.983840 3.442725 3.442552 12.649640 14.120341 11.208693 8.133663 6.643897 2.182755 2.181886 7.700458 13.836823 15.193331 1.095681 15.068250 10.154670 13.116979 8.215335 5.338033 4.355699 4.342952 11.705047 14.383750 11.678552 9.065612 6.570937 2.514968 2.514246 8.366335 13.876744 16.202536 0.000000 8.552100 11.007677 9.980232 8.313966 9.728368 10.945876 9.802952 5.437022 12.287658 7.685382 8.717293 3.947214 6.296429 6.301607 8.864932 10.961788 13.453949 12.559097 3.442748 3.442616 7.683185 9.231299 11.252171 14.729430 13.918798 10.453711 2.182195 2.182106 14.950437 1.095516 6.090851 6.084605 8.015206 11.743976 13.410160 11.797996 4.343046 4.341968 8.445860 8.716754 12.223366 15.625774 14.243340 10.896394 2.514397 2.514651 15.993008 0.000000 C26H18N4 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 0 368.3049999999997 AuxInfo=1/0/N:30,26,29,27,28,22,23,24,25,19,20,15,16,17,18,14,21,13,12,7,9,8,10,5,6,11,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,29.2,30.2/rA:48N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s2s5;s5;;s6;s4;s1s3s10;s8;s8s10;s8;s7;s7;s9;s9;s12;s12;s4s14;s15;s16;s17;s18;s22s23;s19;s20;s24s25;s27s28;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767309 0.0761253 0.0618448 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= 23436 NPrTT= 121962 LenC2= 18175 LenP2D= 55330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.91D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 316 316 316 316 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1218.56952069573 -1218.58103092607 -0.011510230342 -1218.58389061874 -0.002859692669 -1218.62388631556 -0.039995696813 -1218.80731862260 -0.183432307040 -1218.88002735463 -0.072708732037 -1218.89239916840 -0.012371813767 -1218.89541955336 -0.003020384959 -1218.89549486277 -0.000075309409 -1218.89552983504 -0.000034972269 -1218.89553753447 -0.000007699429 -1218.89550426667 0.000033267793 -1218.89552380546 -0.000019538784 -1218.89551664252 0.000007162936 -1218.89552475165 -0.000008109127 -1218.89552503671 -0.000000285057 -1218.89552504394 -0.000000007229 -1218.89552504422 -0.000000000284 -1218.89552504435 -0.000000000131 -1218.89552504438 -0.000000000031 -1218.89552504 20 1.212754984752e+03 -7.738043381367e+03 2.853189108719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 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= 640000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.34D+03 1.97D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 4.09D+02 3.83D+00. 144 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.34D+00 7.54D-02. 144 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.03D-03 1.71D-03. 119 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.98D-07 2.93D-05. 23 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.46D-11 2.39D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 7.04D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 721 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 351.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 529.834 9.975 366.846 -3.527 24.120 159.158 918.802 10.554 815.332 3.645 101.194 303.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8953.900S Fri Jun 9 05:41:35 2017 -14.05025 -14.04174 -14.03034 -14.00201 -9.98328 -9.97752 -9.96731 -9.95539 -9.94097 -9.94058 -9.93353 -9.93080 -9.92974 -9.92226 -9.92108 -9.92050 -9.92048 -9.91914 -9.91896 -9.91828 -9.91814 -9.91801 -9.91798 -9.91778 -9.91768 -9.91635 -9.91590 -9.91468 -9.91317 -9.91089 -0.96532 -0.87535 -0.86628 -0.80439 -0.79408 -0.78782 -0.76932 -0.74901 -0.71407 -0.70297 -0.68928 -0.68679 -0.68390 -0.68221 -0.68039 -0.63117 -0.62496 -0.58838 -0.58070 -0.56125 -0.55590 -0.55171 -0.55075 -0.54397 -0.53118 -0.49625 -0.49450 -0.48325 -0.47627 -0.45271 -0.44465 -0.43813 -0.43130 -0.42938 -0.41902 -0.41145 -0.40689 -0.40319 -0.40157 -0.39812 -0.39171 -0.38621 -0.38508 -0.38277 -0.37995 -0.37181 -0.36382 -0.34769 -0.34116 -0.33730 -0.33362 -0.32323 -0.32186 -0.31779 -0.31375 -0.31164 -0.30854 -0.30689 -0.29207 -0.27691 -0.27289 -0.26236 -0.25120 -0.24202 -0.23851 -0.23744 -0.23211 -0.22374 -0.21199 -0.20853 -0.18496 -0.10953 -0.10757 -0.08131 -0.06248 -0.05230 -0.04871 -0.04155 -0.03619 -0.03148 -0.01002 0.03691 0.07717 0.08082 0.08859 0.09024 0.09275 0.09826 0.09930 0.10731 0.11599 0.12191 0.12381 0.12568 0.12876 0.13049 0.13238 0.13423 0.13578 0.13843 0.14632 0.15123 0.15859 0.16593 0.16876 0.17617 0.17987 0.19094 0.19312 0.19774 0.20179 0.20453 0.20605 0.20735 0.21102 0.21405 0.21882 0.22315 0.23170 0.24080 0.24986 0.25351 0.25497 0.25937 0.26382 0.26934 0.27303 0.27520 0.27612 0.27934 0.28511 0.28901 0.29339 0.30088 0.30377 0.30977 0.31394 0.31678 0.31796 0.32397 0.32861 0.33435 0.33484 0.33656 0.34407 0.34727 0.35255 0.35433 0.35725 0.35768 0.36021 0.36255 0.36553 0.36638 0.37057 0.37397 0.37486 0.37655 0.38137 0.38421 0.38470 0.39027 0.39094 0.39924 0.40055 0.40538 0.41072 0.41332 0.41671 0.42171 0.42314 0.42909 0.43284 0.43794 0.44209 0.44401 0.44676 0.45238 0.46029 0.46509 0.46600 0.48135 0.48528 0.48844 0.49501 0.50186 0.50580 0.52538 0.53181 0.53524 0.54299 0.54469 0.56168 0.56954 0.57229 0.57513 0.58765 0.59344 0.60017 0.60744 0.61193 0.61539 0.61695 0.61881 0.62712 0.63112 0.63304 0.64224 0.64452 0.65435 0.65632 0.66635 0.67219 0.68197 0.69242 0.69964 0.71838 0.72797 0.72928 0.75386 0.75631 0.77327 0.79232 0.80273 0.83580 0.84718 0.86549 0.87686 0.89109 0.90428 0.91012 0.91506 0.92093 0.92341 0.92715 0.93154 0.95162 0.95673 0.96080 0.97223 0.98546 0.99320 0.99403 1.00664 1.03108 1.03518 1.04504 1.06204 1.08000 1.09531 1.11393 1.11803 1.12172 1.15059 1.16581 1.16774 1.18012 1.18558 1.18991 1.19817 1.20757 1.25266 1.26118 1.27640 1.30418 1.30893 1.33077 1.34727 1.36826 1.39577 1.46249 1.47249 1.48150 1.49561 1.50377 1.53598 22.25784 22.30719 22.41235 22.43730 22.49260 22.49865 22.52843 22.54418 22.54531 22.54905 22.56776 22.59334 22.59538 22.63150 22.64023 22.66592 22.66889 22.66969 22.67794 22.69136 22.70016 22.71034 22.74986 22.76936 22.77232 22.77484 31.43049 31.53179 31.54273 31.56250 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 N N N 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 C H H H H H H H H H H H H H H H H H H -0.074977 -0.107577 -0.023517 0.030201 0.069625 -0.010457 0.320993 0.374653 0.325401 0.015325 -0.123796 0.344236 -0.425426 -0.317850 -0.378960 -0.369194 -0.375574 -0.375466 -0.391249 -0.392095 -0.381236 -0.234132 -0.228238 -0.232663 -0.227398 -0.238789 -0.236271 -0.234859 -0.240303 -0.236080 0.275183 0.237932 0.262396 0.259720 0.278956 0.254745 0.241870 0.239495 0.244355 0.229653 0.232920 0.231344 0.230732 0.233062 0.228770 0.229783 0.231850 0.232905 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 27 28 29 30 N N N 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 C -0.074977 -0.107577 -0.023517 0.030201 0.069625 -0.010457 0.320993 0.374653 0.325401 0.015325 -0.123796 0.344236 -0.150243 -0.079918 -0.116564 -0.109474 -0.096618 -0.120721 -0.149379 -0.152599 -0.136881 -0.004479 0.004682 -0.001319 0.003334 -0.005727 -0.007501 -0.005076 -0.008453 -0.003175 0.00000 3.10014275e-01 2.01478715e+00 5.09132604e-01 5.29833987e+02 9.97507986e+00 3.66845987e+02 -3.52650697e+00 2.41196233e+01 1.59158279e+02 -7.3439 -4.9236 -0.0007 0.0004 0.0006 3.4299 11.2037 24.1496 33.8137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7590 24.0836 33.8073 42.5603 47.0291 55.2044 66.9225 86.3218 102.0982 107.5530 127.8366 164.1585 185.4465 201.9715 240.3760 243.2492 262.0304 291.3961 300.3995 343.8054 356.7961 401.6417 405.1022 406.3331 419.2582 421.6706 426.1925 458.8241 492.8248 503.5763 533.2995 581.1580 598.5488 610.0012 612.5734 615.2044 616.9626 629.9138 641.3647 685.5431 695.1961 698.9552 700.9129 701.4722 709.4697 749.9245 765.0793 772.0168 773.9264 778.2615 796.9360 850.0018 852.5847 854.6304 857.0206 862.0549 921.9944 931.4394 933.4137 934.9161 960.1232 963.7869 969.0397 976.7913 982.6443 984.0129 988.3212 988.6758 990.0139 997.7553 1000.5374 1000.6063 1006.2059 1019.0746 1028.0124 1038.8662 1049.1032 1073.1976 1081.6310 1085.7584 1086.7284 1102.4069 1120.6130 1157.6771 1174.0411 1174.4210 1175.2848 1189.7688 1191.9535 1195.7204 1246.4950 1273.8233 1289.8587 1294.4406 1308.5052 1319.3733 1321.7791 1325.4360 1357.2204 1378.3004 1379.1219 1383.4647 1403.1488 1414.3003 1432.0704 1436.3681 1442.2304 1451.0513 1461.8923 1486.1765 1490.3193 1492.4790 1538.4257 1581.9436 1582.8147 1584.0377 1588.3477 1608.0891 1610.9111 1614.0005 3125.4690 3128.6301 3129.1367 3129.3856 3130.7705 3138.7211 3139.3546 3141.7824 3151.0817 3151.4293 3152.1267 3158.4523 3161.3261 3162.6122 3166.6788 3168.9592 3170.9624 3172.6300 5.7636 5.4803 4.6578 3.8197 4.9722 4.8417 4.4092 4.9722 5.4281 6.1438 6.0006 5.0818 5.3740 5.8222 6.2000 5.6566 5.3421 5.3595 6.8471 6.3240 5.4576 2.8403 2.8358 2.8432 5.3035 4.6133 5.3863 4.8849 4.0103 4.3920 4.6564 5.1184 7.1023 7.5413 6.3325 6.5042 6.5639 7.1802 7.0746 5.5430 3.5280 1.8563 1.7719 2.2354 5.4258 3.0728 2.2248 2.0609 4.2133 2.4668 4.3818 1.3006 1.3146 1.8141 1.3863 2.3822 1.4037 1.4266 1.4128 1.5808 5.1331 7.7496 1.4928 1.4827 1.4086 1.4606 5.0978 6.1765 5.1035 1.3215 1.3378 1.3300 6.2603 3.4175 2.1241 2.2125 2.2336 3.0021 1.7172 1.6182 1.8937 1.8504 3.6246 3.7483 1.0556 1.0555 1.0549 1.1149 1.1271 1.1246 2.3756 3.6930 2.6905 2.3371 2.5109 1.4987 1.4288 1.7261 3.3614 6.8643 5.8854 6.9399 4.4483 3.8538 2.6134 2.2783 2.4950 3.2607 4.6894 2.5448 2.5514 2.8822 6.8443 5.9721 5.9984 5.6666 6.1994 5.9733 6.0312 6.0307 1.0847 1.0850 1.0877 1.0851 1.0881 1.0886 1.0884 1.0921 1.0966 1.0935 1.0929 1.0961 1.0959 1.0967 1.1005 1.0934 1.1010 1.0996 0.0004 0.0019 0.0031 0.0041 0.0065 0.0087 0.0116 0.0218 0.0333 0.0419 0.0578 0.0807 0.1089 0.1399 0.2111 0.1972 0.2161 0.2681 0.3640 0.4404 0.4094 0.2700 0.2742 0.2766 0.5493 0.4833 0.5764 0.6059 0.5739 0.6562 0.7803 1.0185 1.4992 1.6533 1.4000 1.4504 1.4721 1.6786 1.7146 1.5348 1.0046 0.5343 0.5129 0.6481 1.6091 1.0182 0.7673 0.7237 1.4869 0.8803 1.6396 0.5536 0.5630 0.7807 0.5999 1.0430 0.7030 0.7292 0.7253 0.8141 2.7879 4.2412 0.8259 0.8335 0.8013 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