Gaussian 09 GINC-KIMIK2031 CBGUSER 000149352 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.28359999999975 0 1 AuxInfo=1/0/N:25,26,27,28,19,20,23,24,17,18,21,22,13,14,11,12,15,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,28.2/rA:40N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s5;s6;s11;s12;s1s13;s2s14;s11;s12;s13;s14;s3s17;s4s18;s15;s16;s19;s20;s23s25;s24s26;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20171.inp" -scrdir="/scratch/" chk=000149352.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 000149352 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 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 7 15 8 16 9 21 10 22 7 9 11 8 10 12 8 10 13 17 14 18 15 19 16 20 23 24 21 29 22 30 25 31 26 32 33 34 27 35 28 36 27 37 28 38 39 40 1.3442 1.3406 1.3442 1.3405 1.3447 1.3457 1.3448 1.3456 1.4031 1.4131 1.415 1.4031 1.4132 1.4149 1.3844 1.3835 1.4286 1.4052 1.4286 1.4051 1.4067 1.4192 1.4066 1.4193 1.3923 1.3923 1.3807 1.0844 1.3809 1.0844 1.3938 1.0868 1.3937 1.0868 1.0849 1.0849 1.3936 1.089 1.3935 1.0891 1.3841 1.0856 1.384 1.0855 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 7 7 9 8 8 10 1 1 5 2 2 6 3 3 5 4 4 6 5 5 13 6 6 14 11 11 15 12 12 16 1 1 13 2 2 14 11 11 21 12 12 22 13 13 25 14 14 26 3 3 17 4 4 18 15 15 27 16 16 28 19 19 27 20 20 28 23 23 25 24 24 26 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 15 16 21 22 9 11 11 10 12 12 5 8 8 6 7 7 5 10 10 6 9 9 13 17 17 14 18 18 15 19 19 16 20 20 13 23 23 14 24 24 21 29 29 22 30 30 25 31 31 26 32 32 17 33 33 18 34 34 27 35 35 28 36 36 27 37 37 28 38 38 25 39 39 26 40 40 120.9998 120.9994 118.4918 118.4954 121.1838 118.866 119.9502 121.1802 118.866 119.9538 121.2303 119.2558 119.5139 121.2266 119.2595 119.5139 121.3629 119.3348 119.3023 121.3557 119.3385 119.3059 119.1594 117.0204 123.8201 119.163 117.0259 123.8111 117.2686 124.7697 117.9617 117.2628 124.7768 117.9604 122.4759 118.114 119.4102 122.4823 118.1135 119.4042 119.2032 122.5246 118.2722 119.1965 122.5353 118.2681 121.7238 121.1706 117.1056 121.7254 121.1638 117.1107 123.9714 115.2213 120.8072 123.9727 115.2213 120.806 121.9292 119.7298 118.341 121.9333 119.7218 118.3449 119.4423 120.1999 120.3578 119.4419 120.1984 120.3597 119.5328 120.1342 120.3329 119.5348 120.1346 120.3306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 16 16 8 8 21 21 9 9 22 22 10 10 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 3 3 5 5 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 1 1 13 13 2 2 14 14 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 35 35 16 16 36 36 19 19 37 37 20 20 38 38 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 15 15 8 8 16 16 9 9 21 21 10 10 22 22 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 5 8 13 23 6 7 14 24 5 10 17 33 6 9 18 34 1 8 1 8 3 10 3 10 13 17 13 17 2 7 2 7 4 9 4 9 14 18 14 18 2 6 2 6 4 6 4 6 15 19 15 19 21 29 21 29 16 20 16 20 22 30 22 30 1 23 1 23 25 31 25 31 2 24 2 24 26 32 26 32 27 35 27 35 28 36 28 36 3 33 3 33 4 34 4 34 27 37 27 37 28 38 28 38 25 39 25 39 26 40 26 40 23 39 23 39 24 40 24 40 0.0046 179.995 -0.0044 179.9956 0.0052 -179.99 -0.0154 179.9808 -0.005 -179.9901 -0.0058 -179.9977 0.0051 179.9998 0.0003 179.9961 180.0 0.0096 -0.0048 -179.9953 -179.9946 -0.0095 0.0103 179.9953 0.0048 -180.0 -179.9999 -0.0048 -179.9953 0.0 0.0094 -179.9954 179.9948 0.0 -0.0098 179.9954 -0.0137 -179.9957 179.9908 0.0089 0.0 -179.9953 179.9906 -0.0047 -0.0049 179.99 -179.9902 0.0046 -0.0045 179.9997 -179.9993 0.0049 -0.0053 -179.9993 179.9896 -0.0044 0.0044 -179.9861 179.985 -0.0055 -0.0038 179.9965 -179.9848 0.0155 0.0043 -179.9957 -179.9996 0.0004 -179.99 -0.0009 0.0142 -179.9966 0.0103 -179.9858 -179.9986 0.0053 179.9898 -0.0118 -0.0006 179.9979 179.9803 0.0033 -0.0198 -179.9967 -179.9918 0.0024 0.0045 179.9987 0.0112 -179.9974 -179.9946 -0.0031 -0.0009 -179.9965 179.9989 0.0033 -0.0097 179.9922 -179.9993 0.0027 -0.0139 -179.9968 179.9876 0.0046 0.0245 -179.9882 -179.9982 -0.0109 -0.0192 -179.9996 179.9865 0.0061 -0.0095 -179.9968 179.9885 0.0013 0.0235 -179.9962 -179.9936 -0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 18528 NPrTT= 97644 LenC2= 15608 LenP2D= 49842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.99D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01856 0.01873 0.01876 0.01890 0.01914 0.01922 0.01971 0.01982 0.01992 0.02031 0.02037 0.02058 0.02096 0.02118 0.02154 0.02158 0.02168 0.02170 0.02171 0.02180 0.02182 0.02182 0.02182 0.02184 0.02221 0.02222 0.02225 0.02226 0.02228 0.02253 0.02254 0.02336 0.02339 0.02358 0.02359 0.02370 0.02371 0.14617 0.15958 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16136 0.21684 0.22000 0.22017 0.22468 0.22472 0.22575 0.22907 0.24460 0.24493 0.24608 0.24739 0.24989 0.25000 0.25000 0.25000 0.25000 0.25000 0.25009 0.25174 0.33698 0.33838 0.34922 0.34942 0.35185 0.35218 0.35321 0.35322 0.35327 0.35339 0.35404 0.35429 0.35468 0.35477 0.37644 0.39291 0.39427 0.40312 0.40602 0.40826 0.40904 0.41724 0.42936 0.43224 0.43502 0.43971 0.44322 0.44555 0.44835 0.46007 0.46402 0.46662 0.46802 0.47496 0.47750 0.47781 0.47796 0.49144 0.53108 0.53844 0.54348 0.54446 0.55302 0.55395 0.55962 0.57973 RFO step: Lambda=-3.12777247D-05. 1 2 3 0.00121563 0.00000136 0.00000000 0.00000078 0.00000028 0.00000028 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 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 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 2.53731 2.62904 2.53731 2.62904 2.57454 2.58621 2.57454 2.58620 2.75409 2.72106 2.71885 2.75409 2.72106 2.71886 2.80840 2.80645 2.75561 2.69171 2.75561 2.69170 2.73257 2.69128 2.73257 2.69128 2.70189 2.70190 2.65286 2.06632 2.65286 2.06632 2.65148 2.06935 2.65148 2.06935 2.07143 2.07143 2.64476 2.06738 2.64476 2.06738 2.69565 2.07041 2.69566 2.07041 2.06996 2.06996 2.07740 2.07740 2.05176 2.05176 2.13159 2.07813 2.07346 2.13159 2.07813 2.07346 2.14178 2.06915 2.07226 2.14178 2.06915 2.07226 2.14193 2.06193 2.07933 2.14192 2.06193 2.07934 2.06707 2.04969 2.16643 2.06706 2.04969 2.16644 2.04638 2.16420 2.07261 2.04638 2.16419 2.07262 2.15562 2.04078 2.08678 2.15562 2.04078 2.08678 2.08141 2.11753 2.08424 2.08141 2.11753 2.08424 2.10761 2.09686 2.07872 2.10760 2.09686 2.07872 2.16813 2.01368 2.10138 2.16813 2.01369 2.10137 2.10339 2.04605 2.13374 2.10339 2.04605 2.13375 2.10226 2.09039 2.09054 2.10226 2.09039 2.09053 2.09371 2.09769 2.09179 2.09371 2.09769 2.09178 0.00000 3.14157 0.00000 3.14158 -0.00002 3.14156 0.00001 -3.14158 -0.00002 -3.14156 -0.00002 -3.14156 -0.00001 -3.14158 0.00000 3.14159 -3.14157 0.00004 0.00000 -3.14156 -3.14157 -0.00003 0.00004 3.14158 -0.00001 3.14159 3.14157 -0.00001 -3.14156 0.00004 0.00002 -3.14157 3.14159 -0.00002 0.00001 3.14158 0.00000 -3.14159 3.14158 -0.00001 -0.00002 3.14157 3.14155 -0.00005 -0.00006 3.14156 3.14159 0.00002 0.00001 -3.14158 -3.14159 0.00000 -0.00002 3.14158 3.14158 0.00000 -0.00001 3.14158 3.14158 -0.00002 0.00000 -3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14159 0.00000 -3.14159 -0.00002 0.00001 3.14157 0.00001 -3.14158 -3.14159 0.00001 -3.14159 0.00000 0.00001 3.14159 3.14159 0.00001 -0.00001 -3.14159 3.14158 0.00000 -0.00001 3.14159 0.00004 3.14158 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2.07896 2.14348 2.06075 2.07896 2.06708 2.04929 2.16681 2.06708 2.04929 2.16682 2.04756 2.16420 2.07143 2.04756 2.16419 2.07143 2.15502 2.03891 2.08925 2.15502 2.03891 2.08925 2.08178 2.11755 2.08385 2.08178 2.11755 2.08385 2.10750 2.09688 2.07880 2.10750 2.09689 2.07880 2.16768 2.01237 2.10314 2.16768 2.01237 2.10314 2.10241 2.04559 2.13518 2.10241 2.04559 2.13518 2.10248 2.09118 2.08952 2.10248 2.09119 2.08952 2.09330 2.09908 2.09080 2.09330 2.09909 2.09080 -0.00001 -3.14158 0.00000 -3.14159 -0.00001 -3.14158 0.00000 -3.14159 0.00001 3.14154 0.00001 3.14156 0.00001 3.14156 -0.00001 3.14159 -3.14158 -0.00002 0.00002 3.14158 3.14158 0.00005 -0.00002 -3.14155 0.00000 3.14159 -3.14159 0.00000 -3.14158 -0.00001 0.00001 3.14158 3.14159 0.00004 0.00000 -3.14156 0.00000 3.14159 3.14159 0.00000 -0.00005 3.14156 3.14157 0.00000 0.00004 3.14159 3.14157 -0.00006 -0.00001 3.14159 3.14158 0.00000 0.00002 -3.14158 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00002 -3.14159 -3.14158 0.00000 3.14158 0.00000 -0.00001 -3.14159 0.00001 -3.14159 -3.14158 0.00000 3.14159 0.00000 -0.00001 -3.14159 3.14159 -0.00001 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 -0.00003 -3.14157 3.14157 0.00003 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001390 0.000269 0.005973 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.942988e-05 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 7 15 8 16 9 21 10 22 7 9 11 8 10 12 8 10 13 17 14 18 15 19 16 20 23 24 21 29 22 30 25 31 26 32 33 34 27 35 28 36 27 37 28 38 39 40 1.3427 1.3912 1.3427 1.3912 1.3624 1.3686 1.3624 1.3686 1.4574 1.4399 1.4388 1.4574 1.4399 1.4388 1.4861 1.4851 1.4582 1.4244 1.4582 1.4244 1.446 1.4242 1.446 1.4242 1.4298 1.4298 1.4038 1.0934 1.4038 1.0934 1.4031 1.0951 1.4031 1.0951 1.0962 1.0962 1.3995 1.094 1.3995 1.094 1.4265 1.0956 1.4265 1.0956 1.0954 1.0954 -DE/DX = -0.0011|-DE/DX = 0.0009|-DE/DX = -0.0011|-DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = 0.0002|-DE/DX = -0.0014|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 8 9 10 7 7 9 8 8 10 1 1 5 2 2 6 3 3 5 4 4 6 5 5 13 6 6 14 11 11 15 12 12 16 1 1 13 2 2 14 11 11 21 12 12 22 13 13 25 14 14 26 3 3 17 4 4 18 15 15 27 16 16 28 19 19 27 20 20 28 23 23 25 24 24 26 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 15 16 21 22 9 11 11 10 12 12 5 8 8 6 7 7 5 10 10 6 9 9 13 17 17 14 18 18 15 19 19 16 20 20 13 23 23 14 24 24 21 29 29 22 30 30 25 31 31 26 32 32 17 33 33 18 34 34 27 35 35 28 36 36 27 37 37 28 38 38 25 39 39 26 40 40 119.026 119.0262 117.5569 117.5571 122.1313 119.0681 118.8006 122.1313 119.0682 118.8005 122.7149 118.5535 118.7316 122.7148 118.5535 118.7317 122.7233 118.1397 119.137 122.7232 118.1396 119.1371 118.4342 117.4385 124.1273 118.4339 117.4384 124.1276 117.2487 123.9993 118.752 117.2488 123.999 118.7522 123.5081 116.928 119.5639 123.5081 116.928 119.5639 119.2561 121.3254 119.4184 119.2561 121.3257 119.4183 120.7569 120.1414 119.1017 120.7568 120.1413 119.1018 124.2246 115.3753 120.4001 124.2246 115.3759 120.3995 120.5156 117.2302 122.2542 120.5155 117.2299 122.2546 120.4508 119.7703 119.7788 120.4508 119.7706 119.7786 119.9607 120.1886 119.8507 119.9608 120.1888 119.8504 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 15 15 7 7 16 16 8 8 21 21 9 9 22 22 10 10 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 3 3 5 5 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 1 1 13 13 2 2 14 14 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 35 35 16 16 36 36 19 19 37 37 20 20 38 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 15 15 8 8 16 16 9 9 21 21 10 10 22 22 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 5 8 13 23 6 7 14 24 5 10 17 33 6 9 18 34 1 8 1 8 3 10 3 10 13 17 13 17 2 7 2 7 4 9 4 9 14 18 14 18 2 6 2 6 4 6 4 6 15 19 15 19 21 29 21 29 16 20 16 20 22 30 22 30 1 23 1 23 25 31 25 31 2 24 2 24 26 32 26 32 27 35 27 35 28 36 28 36 3 33 3 33 4 34 4 34 27 37 27 37 28 38 28 38 25 39 25 39 26 40 26 40 23 39 23 39 24 40 24 0.0001 -180.0015 -0.0001 -180.0005 -0.0014 -180.0017 0.0007 -179.9995 -0.0013 180.0019 -0.0011 180.0019 -0.0005 180.0008 0.0001 179.9999 -179.999 0.0026 0.0002 180.0018 180.0015 -0.0018 0.0023 -180.001 -0.0006 180.0 -180.0013 -0.0008 -179.9981 0.0022 0.0011 180.0014 179.9999 -0.0014 0.0007 -180.0006 -0.0001 180.0002 179.9992 -0.0005 -0.0009 179.9988 179.9976 -0.0027 -0.0032 179.998 179.9999 0.0011 0.0006 180.0006 180.0 0.0 -0.0014 -180.0007 -180.0009 -0.0001 -0.0006 179.9994 179.9991 -0.001 0.0002 180.0002 -179.9995 0.0005 -0.0003 -179.9998 -180.0003 0.0002 180.0003 -0.0011 0.0004 -180.001 0.0003 -179.9995 -179.9997 0.0005 180.0004 -0.0002 0.0004 -180.0002 179.9999 0.0005 -0.0006 -180.0 179.9994 0.0 -0.0007 179.9998 0.0025 -180.0006 180.0018 -0.0014 0.0 180.0003 -180.0 0.0003 -0.0005 -180.001 180.0008 0.0004 -0.0011 -180.0006 179.9996 0.0001 0.0004 180.0006 179.9998 0.0 0.0001 180.0001 -180.0005 -0.0005 0.0002 -180.0001 180.0006 0.0003 0.0008 180.0008 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.28359999999975 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AuxInfo=1/0/N:25,26,27,28,19,20,23,24,17,18,21,22,13,14,11,12,15,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,28.2/rA:40N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s5;s6;s11;s12;s1s13;s2s14;s11;s12;s13;s14;s3s17;s4s18;s15;s16;s19;s20;s23s25;s24s26;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769693 0.000000 4.916412 5.643015 0.000000 5.643016 4.916407 2.770176 0.000000 2.458049 3.746859 2.459764 3.748171 0.000000 3.746860 2.458047 3.748170 2.459761 2.887309 0.000000 1.342686 2.432891 3.791782 4.300520 1.457402 2.532779 0.000000 2.432891 1.342686 4.300520 3.791779 2.532778 1.457401 1.486141 0.000000 3.770171 4.281060 1.362387 2.443382 1.439924 2.522171 2.535680 2.938835 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5.056627 2.450475 5.136094 2.446948 4.979481 3.781429 4.273896 2.788807 6.537821 1.424387 7.557363 2.546735 7.335486 3.820652 7.062600 0.000000 3.769100 6.474309 5.289062 7.462544 3.824107 6.596294 4.261125 5.746818 5.020732 6.329783 2.545024 8.009571 1.424163 8.587666 2.469894 7.851640 3.053705 8.943483 0.000000 6.474307 3.769097 7.462541 5.289057 6.596293 3.824106 5.746817 4.261125 6.329781 5.020728 8.009565 2.545020 8.587665 1.424163 7.851642 2.469897 8.943481 3.053704 10.004922 0.000000 5.089977 6.415682 1.368561 4.138690 2.773923 4.857520 4.231280 5.107654 2.335426 3.692283 2.440101 6.140160 3.806629 7.346303 4.914019 7.397539 1.403831 6.392618 4.454104 8.656654 0.000000 6.415682 5.089974 4.138684 1.368556 4.857518 2.773922 5.107653 4.231278 3.692279 2.335424 6.140155 2.440100 7.346301 3.806630 7.397540 4.914019 6.392615 1.403832 8.656654 4.454103 5.507151 0.000000 2.404463 4.968638 6.530769 7.846026 4.234662 6.135236 3.637841 4.835109 5.674254 6.506497 3.794604 7.331394 2.485032 7.423420 1.429778 6.320012 5.026701 8.571873 2.836512 8.737239 6.229024 8.740281 0.000000 4.968635 2.404463 7.846027 6.530768 6.135236 4.234664 4.835108 3.637842 6.506499 5.674254 7.331389 3.794609 7.423419 2.485034 6.320013 1.429782 8.571872 5.026706 8.737238 2.836517 8.740283 6.229027 6.825993 0.000000 4.227427 6.995087 6.639915 8.669139 4.943713 7.537863 5.058144 6.500063 6.249557 7.464006 3.817737 8.900721 2.457790 9.296756 2.837943 8.385474 4.455240 9.952443 1.403103 10.684879 5.853469 9.799071 2.446961 9.084942 0.000000 6.995085 4.227426 8.669137 6.639910 7.537862 4.943712 6.500062 5.058144 7.464005 6.249554 8.900716 3.817734 9.296756 2.457789 8.385477 2.837945 9.952441 4.455240 10.684879 1.403104 9.799072 5.853469 9.084944 2.446965 11.214275 0.000000 3.695790 6.348067 7.176493 8.840008 5.112005 7.341860 4.810085 6.118065 6.527187 7.542416 4.310906 8.604059 2.854359 8.780314 2.456652 7.709418 5.281296 9.788801 2.456063 10.112378 6.620285 9.838510 1.399545 8.222622 1.426478 10.483054 0.000000 6.348063 3.695789 8.840008 7.176491 7.341859 5.112006 6.118063 4.810085 7.542416 6.527186 8.604053 4.310907 8.780313 2.854359 7.709419 2.456654 9.788798 5.281299 10.112377 2.456068 9.838512 6.620288 8.222623 1.399545 10.483052 1.426482 9.618058 0.000000 5.002667 7.115369 3.419181 6.107133 3.455694 6.215369 4.689055 5.976994 3.880493 5.365252 2.200907 7.624366 2.824204 8.616152 4.247753 8.328512 1.093448 8.153476 2.782658 10.011204 2.162018 7.455197 5.246972 9.519831 4.141543 10.991457 5.208297 10.771788 0.000000 7.115374 5.002671 6.107130 3.419176 6.215371 3.455697 5.976998 4.689059 5.365251 3.880492 7.624364 2.200907 8.616154 2.824212 8.328519 4.247761 8.153475 1.093448 10.011208 2.782663 7.455199 2.162016 9.519835 5.246983 10.991461 4.141549 10.771792 5.208306 9.243556 0.000000 4.677674 7.287145 5.183462 7.622045 4.223178 7.098094 4.953695 6.425876 5.202104 6.618388 2.801704 8.534280 2.189425 9.252090 3.468675 8.638184 2.758691 9.339421 1.095053 10.676206 4.125904 8.894010 3.931365 9.612640 2.159259 11.448899 3.442270 10.966790 2.121832 10.426017 0.000000 7.287140 4.677668 7.622037 5.183452 7.098089 4.223173 6.425871 4.953691 6.618382 5.202097 8.534270 2.801695 9.252086 2.189422 8.638182 3.468675 9.339415 2.758686 10.676203 1.095051 8.894007 4.125901 9.612638 3.931369 11.448895 2.159260 10.966787 3.442274 10.426010 2.121834 11.272672 0.000000 6.171414 7.483132 2.088130 4.719571 3.869488 5.800384 5.326664 6.163104 3.305473 4.531006 3.440221 7.008172 4.713540 8.280947 5.917238 8.421251 2.174785 7.099423 5.144022 9.547792 1.096155 6.067533 7.181837 9.783703 6.542207 10.738735 7.447275 10.847100 2.495618 8.124279 4.612659 9.704338 0.000000 7.483134 6.171411 4.719573 2.088133 5.800387 3.869487 6.163106 5.326663 4.531007 3.305476 7.008173 3.440216 8.280949 4.713538 8.421256 5.917235 7.099427 2.174779 9.547797 5.144015 6.067540 1.096156 9.783704 7.181837 10.738739 6.542200 10.847102 7.447273 8.124285 2.495606 9.704347 4.612648 6.466762 0.000000 2.574357 4.684478 7.222539 8.214908 4.815277 6.257343 3.915032 4.852439 6.225806 6.853730 4.640337 7.308432 3.459043 7.183873 2.161614 5.947825 5.956326 8.633397 3.929923 8.412710 7.075563 8.973256 1.094011 6.240677 3.455052 8.599695 2.188568 7.614443 6.268637 9.508668 5.024918 9.358958 8.074713 10.048063 0.000000 4.684468 2.574353 8.214904 7.222533 6.257336 4.815274 4.852431 3.915027 6.853726 6.225799 7.308420 4.640337 7.183866 3.459042 5.947820 2.161612 8.633388 5.956327 8.412702 3.929927 8.973251 7.075562 6.240672 1.094010 8.599687 3.455058 7.614438 2.188572 9.508656 6.268645 9.358953 5.024921 10.048056 8.074708 5.530208 0.000000 5.322774 8.089773 7.439463 9.615850 5.930504 8.594147 6.135079 7.586352 7.177984 8.451224 4.707773 9.970364 3.447881 10.389489 3.933548 9.479849 5.121002 10.993634 2.166943 11.779498 6.521313 10.785202 3.436146 10.162282 1.095614 12.307154 2.188062 11.561348 4.599781 12.042304 2.479700 12.537824 7.083514 11.697331 4.362312 9.650479 0.000000 8.089774 5.322775 9.615852 7.439463 8.594150 5.930507 7.586354 6.135081 8.451227 7.177985 9.970362 4.707774 10.389492 3.447883 9.479854 3.933553 10.993635 5.121006 11.779501 2.166948 10.785207 6.521318 10.162285 3.436150 12.307156 1.095616 11.561351 2.188065 12.042303 4.599791 12.537831 2.479708 11.697331 7.083512 9.650488 4.362319 13.399501 0.000000 4.571373 7.085807 8.271057 9.885680 6.176385 8.288767 5.771860 7.002996 7.600624 8.572406 5.406258 9.499223 3.949672 9.563597 3.450939 8.406274 6.356392 10.730613 3.444016 10.850884 7.706416 10.847585 2.168025 8.771468 2.188642 11.111659 1.095375 10.148208 6.224492 11.686206 4.338545 11.752436 8.514586 11.871598 2.534292 8.059024 2.515832 12.171036 0.000000 7.085808 4.571375 9.885681 8.271054 8.288768 6.176388 7.002998 5.771862 8.572408 7.600623 9.499221 5.406259 9.563600 3.949672 8.406279 3.450943 10.730614 6.356394 10.850886 3.444018 10.847589 7.706418 8.771474 2.168028 11.111662 2.188643 10.148213 1.095375 11.686204 6.224500 11.752442 4.338547 11.871598 8.514582 8.059035 2.534303 12.171037 2.515828 10.582836 0.000000 0.3198709 0.1316740 0.0932768 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= 291 291 291 291 291 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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= 18528 NPrTT= 97644 LenC2= 15473 LenP2D= 49167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.83D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1138.99417756583 -1139.08132497085 -0.087147405015 -1139.14832501758 -0.067000046735 -1138.65738392143 0.490941096153 -1139.20226944328 -0.544885521848 -1139.24754783676 -0.045278393479 -1139.24868429787 -0.001136461111 -1139.24876980512 -0.000085507251 -1139.24879470704 -0.000024901919 -1139.24880560452 -0.000010897480 -1139.24881307160 -0.000007467084 -1139.24881340582 -0.000000334224 -1139.24880683601 0.000006569810 -1139.24880122187 0.000005614141 -1139.24849526939 0.000305952477 -1139.24852090919 -0.000025639794 -1139.24859442918 -0.000073519990 -1139.24859775922 -0.000003330039 -1139.24859778838 -0.000000029164 -1139.24859779215 -0.000000003768 -1139.24859779279 -0.000000000638 -1139.24859779274 0.000000000044 -1139.24859779285 -0.000000000105 -1139.24859779289 -0.000000000044 -1139.24859779 24 1.136137594783e+03 -7.287101133914e+03 2.692773797275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 939524096 MDV= 939333931 LenX= 939333931 LenY= 939241074 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. -2.90033298e-04 6.60194933e-01 -3.65697671e-04 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.040687972 0.011037700 0.000016974 -0.040817418 0.010993070 -0.000000988 0.009222780 -0.020985560 -0.000000741 -0.009329873 -0.020951285 0.000002745 -0.010637770 -0.010104079 0.000020692 0.010519411 -0.010129742 0.000015040 -0.056947547 0.031488233 -0.000016252 0.056978685 0.031510264 0.000008710 -0.060660668 -0.004549732 -0.000028980 0.060732243 -0.004547851 0.000002998 -0.007037732 -0.007991664 -0.000005256 0.007174697 -0.007952195 -0.000023455 -0.026742900 -0.007111925 0.000010955 0.026798237 -0.007165544 -0.000004621 -0.005501339 -0.002541272 0.000007585 0.005596332 -0.002457861 0.000007599 -0.014832000 0.000865023 -0.000009568 0.014762477 0.000722780 0.000009179 -0.004547817 -0.010005360 -0.000016338 0.004454994 -0.010181718 0.000015781 -0.001667264 -0.011876087 0.000015983 0.001800637 -0.011788336 0.000004239 -0.011126663 0.036450842 -0.000035788 0.011007647 0.036470582 -0.000021029 -0.014034387 -0.020046317 -0.000001425 0.014062948 -0.020043616 -0.000025036 0.014987581 0.021752589 0.000028509 -0.014966881 0.021845032 0.000030179 -0.006296103 0.002032336 -0.000000540 0.006287904 0.002043257 0.000000194 -0.001148516 -0.006836189 0.000002007 0.001119906 -0.006790775 0.000002406 -0.004367922 -0.006716788 -0.000004769 0.004375113 -0.006716615 -0.000005140 0.006633179 -0.000353605 0.000006849 -0.006605892 -0.000378882 -0.000000312 -0.006572824 -0.000713721 -0.000002514 0.006641472 -0.000703953 0.000003367 -0.001813697 0.006213297 -0.000002092 0.001810994 0.006215665 -0.000007146 0.060732243 0.015760494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.28858392727 -1139.28868000152 -0.000096074250 -1139.28861977794 0.000060223580 -1139.28869724710 -0.000077469156 -1139.28870079221 -0.000003545108 -1139.28870082191 -0.000000029699 -1139.28870084280 -0.000000020897 -1139.28870084544 -0.000000002640 -1139.28870084585 -0.000000000412 -1139.28870084582 0.000000000040 -1139.28870084586 -0.000000000043 -1139.28870085 11 1.133714017093e+03 -7.186306635228e+03 2.643829053525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 939524096 MDV= 939333931 LenX= 939333931 LenY= 939241074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.006941 -14.006935 -14.006107 -14.006102 -9.963056 -9.962912 -9.962863 -9.962715 -9.953144 -9.953135 -9.949791 -9.949781 -9.946966 -9.946960 -9.940767 -9.940756 -9.938537 -9.938532 -9.928753 -9.928748 -9.925726 -9.925723 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0.192408 0.195550 0.200844 0.206296 0.209899 0.218163 0.222243 0.229834 0.235744 0.236339 0.247012 0.247187 0.253323 0.258251 0.261966 0.264063 0.267253 0.267702 0.269063 0.276679 0.279817 0.281698 0.283464 0.301915 0.307048 0.308406 0.308694 0.312610 0.313817 0.322643 0.328278 0.331012 0.332690 0.336276 0.336594 0.345731 0.347090 0.347295 0.357511 0.360838 0.363297 0.367742 0.367943 0.374917 0.375742 0.377727 0.382298 0.386437 0.387670 0.401029 0.405272 0.407518 0.408641 0.409865 0.413164 0.416031 0.425458 0.428711 0.432081 0.432857 0.445753 0.460543 0.464695 0.465212 0.469573 0.476736 0.477120 0.481143 0.513524 0.515252 0.518947 0.521124 0.547030 0.551114 0.551868 0.552606 0.562085 0.565873 0.577596 0.579669 0.590679 0.603733 0.609569 0.618434 0.621724 0.624866 0.625475 0.630447 0.634198 0.648430 0.669549 0.681587 0.692583 0.699680 0.708443 0.715257 0.723296 0.748499 0.753783 0.767833 0.792378 0.793951 0.806777 0.831194 0.836194 0.856811 0.868486 0.878915 0.895814 0.918694 0.920207 0.929521 0.938375 0.955176 0.963970 0.976270 0.979651 0.981183 0.985828 0.998286 0.999630 1.014493 1.047960 1.072960 1.081913 1.088822 1.099256 1.104315 1.117433 1.131355 1.157895 1.167535 1.182936 1.204615 1.213607 1.222666 1.234376 1.241112 1.248934 1.267380 1.277092 1.284134 1.331785 1.354983 1.381317 1.438840 1.465206 1.480090 1.481420 1.501273 1.556920 1.570916 22.233973 22.408411 22.448954 22.479417 22.495776 22.523537 22.549707 22.563839 22.565420 22.613577 22.615048 22.631128 22.662836 22.668026 22.680402 22.680953 22.687325 22.708760 22.743566 22.751962 22.758719 22.776798 22.782948 22.812792 31.527653 31.547781 31.573786 31.583486 22.044366 22.044855 22.045095 22.045571 15.952700 15.951000 15.953460 15.951726 15.952516 15.953478 15.952370 15.953421 15.954294 15.954985 15.950289 15.951552 15.952177 15.952739 15.952833 15.953407 15.954507 15.954868 15.954889 15.954939 15.955424 15.955731 15.953517 15.954082 1.742739 1.858464 1.781243 1.893114 1.539229 1.613656 1.732200 1.700881 1.583195 1.683502 1.723873 1.655240 1.687631 1.744927 1.757736 1.536569 1.574719 1.603324 1.699518 1.604354 1.478746 1.572672 1.594393 1.253964 1.495335 1.384955 1.399227 1.547266 1.450198 1.257452 1.571562 1.321160 1.438466 1.394665 0.967513 1.504391 1.366393 1.405984 1.579271 0.985816 1.365855 1.418664 1.123883 1.484955 1.437754 1.117850 1.047214 1.526288 1.433567 1.444691 1.654654 1.196718 1.133018 1.290685 1.235684 1.229819 1.202706 1.253381 1.293380 1.912123 2.007071 1.864895 1.429172 2.006648 1.615640 1.542476 1.582106 1.471044 1.539013 1.520650 1.556956 1.761334 1.657527 1.947588 1.778734 1.316012 1.274354 1.914473 1.263344 1.203534 1.606628 1.154992 1.189349 1.278815 2.038905 1.471131 1.229810 1.275299 1.380213 1.647838 2.291889 1.169622 1.244699 1.677138 1.332780 1.851481 2.372556 1.573157 1.271046 1.348279 1.589539 1.403957 1.166552 1.284793 1.250678 1.431025 1.707301 1.274284 1.209077 1.455700 1.678545 1.707861 1.810650 1.287946 1.493280 1.299125 1.946706 1.305055 1.795541 1.980300 1.331136 1.336777 1.896069 1.356273 1.831960 2.120211 2.352816 1.366071 2.190264 2.010067 1.722118 1.807124 1.437018 1.941209 1.716896 1.527439 1.425298 1.764042 2.143197 1.977053 1.469629 1.448451 2.277062 1.936157 1.458294 1.960973 2.163994 1.446425 2.082420 2.172642 2.495410 2.538975 2.069697 1.526042 1.525223 2.464950 2.403498 1.551275 2.939893 1.614054 2.505029 2.131734 1.993055 1.499396 2.254555 2.442152 1.523596 1.513199 1.738593 2.254989 2.731823 2.881536 1.627069 2.827728 2.629442 3.132859 2.160301 2.398697 2.686741 2.840515 3.051403 1.728782 2.018235 3.302166 2.366049 2.355370 2.965828 2.802023 3.078892 2.275110 2.384048 1.934015 2.081989 2.230754 2.174185 1.986853 2.331744 1.973173 2.237030 2.490223 2.233193 2.396053 2.617984 2.302397 2.764824 2.727159 2.699854 2.750431 2.814659 2.890455 2.754188 2.769036 2.800865 2.723859 2.520167 2.872542 2.823357 2.712706 2.698133 2.679355 2.935963 2.741694 3.088648 2.705882 2.625758 2.553687 2.735464 2.653692 2.970592 2.926655 3.081429 3.007867 3.038271 2.708355 2.892502 3.048839 2.813792 3.118581 2.835511 3.171374 3.110561 3.000431 3.525951 3.137526 4.106510 2.927545 4.107009 4.233230 57.415497 57.408302 57.408522 57.407417 57.408784 57.410447 57.412931 57.400030 57.407537 57.407887 57.410652 57.421358 57.399188 57.399857 57.409405 57.397854 57.400037 57.404136 57.397145 57.397219 57.389381 57.386917 57.381963 57.380671 80.069220 80.068798 80.066223 80.064811 1.133714017093D+03 PT3657.300S 2017-07-30T17:58:45.000+02:00 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 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 H H H H H H H H H H H H 0.130487 0.130547 0.115115 0.115147 0.252878 0.252772 -0.319917 -0.319801 -0.257237 -0.257052 0.398203 0.398284 0.233195 0.233131 -0.073285 -0.073461 -0.314571 -0.314654 -0.386944 -0.386879 -0.423632 -0.423681 -0.331155 -0.331135 -0.262853 -0.262864 -0.234576 -0.234561 0.229795 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AuxInfo=1/0/N:25,26,27,28,19,20,23,24,17,18,21,22,13,14,11,12,15,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,28.2/rA:40N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s5;s6;s11;s12;s1s13;s2s14;s11;s12;s13;s14;s3s17;s4s18;s15;s16;s19;s20;s23s25;s24s26;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149352 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C24H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.28359999999975 0 1 AuxInfo=1/0/N:25,26,27,28,19,20,23,24,17,18,21,22,13,14,11,12,15,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,28.2/rA:40N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s5;s6;s11;s12;s1s13;s2s14;s11;s12;s13;s14;s3s17;s4s18;s15;s16;s19;s20;s23s25;s24s26;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20674.inp" -scrdir="/scratch/" chk=000149352-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 000149352 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 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 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 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 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 (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| 0.002635 0.000640 0.004744 0.001689 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.255700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2269.4748582307 304 720 304 92 92 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 40 40 40 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 0 344.28359999999975 AuxInfo=1/0/N:25,26,27,28,19,20,23,24,17,18,21,22,13,14,11,12,15,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,28.2/rA:40N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s5;s6;s11;s12;s1s13;s2s14;s11;s12;s13;s14;s3s17;s4s18;s15;s16;s19;s20;s23s25;s24s26;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769693 0.000000 4.916412 5.643014 0.000000 5.643015 4.916407 2.770175 0.000000 2.458049 3.746859 2.459764 3.748171 0.000000 3.746861 2.458047 3.748170 2.459760 2.887309 0.000000 1.342687 2.432891 3.791781 4.300519 1.457401 2.532779 0.000000 2.432892 1.342686 4.300520 3.791779 2.532778 1.457402 1.486141 0.000000 3.770172 4.281060 1.362387 2.443381 1.439925 2.522172 2.535680 2.938835 0.000000 4.281060 3.770167 2.443382 1.362388 2.522171 1.439921 2.938834 2.535677 1.485110 0.000000 2.884919 4.928425 2.871832 4.921059 1.438752 4.326044 2.496301 3.846917 2.477805 3.834165 0.000000 4.928429 2.884919 4.921060 2.871829 4.326048 1.438756 3.846921 2.496305 3.834168 2.477806 5.764767 0.000000 2.499530 5.109016 4.329001 6.212737 2.488833 5.185732 2.841165 4.327302 3.803042 5.010893 1.458207 6.591724 0.000000 5.109016 2.499528 6.212736 4.328999 5.185732 2.488835 4.327302 2.841165 5.010895 3.803041 6.591720 1.458207 7.168447 0.000000 1.391230 4.160892 5.120428 6.449724 2.805404 4.888845 2.356066 3.715130 4.245239 5.125179 2.479550 6.176935 1.446013 6.472294 0.000000 4.160888 1.391226 6.449722 5.120424 4.888841 2.805403 3.715127 2.356064 5.125178 4.245235 6.176927 2.479552 6.472291 1.446014 5.552055 0.000000 4.306783 6.173297 2.450480 5.056628 2.446947 5.136093 3.781428 4.979479 2.788808 4.273896 1.424389 6.537824 2.546732 7.557362 3.820650 7.335481 0.000000 6.173300 4.306783 5.056626 2.450475 5.136095 2.446948 4.979481 3.781429 4.273896 2.788808 6.537821 1.424388 7.557363 2.546735 7.335486 3.820653 7.062600 0.000000 3.769099 6.474308 5.289062 7.462543 3.824106 6.596294 4.261125 5.746817 5.020732 6.329782 2.545024 8.009570 1.424163 8.587665 2.469894 7.851639 3.053705 8.943483 0.000000 6.474307 3.769097 7.462540 5.289056 6.596293 3.824105 5.746816 4.261124 6.329781 5.020728 8.009565 2.545019 8.587664 1.424162 7.851642 2.469897 8.943480 3.053704 10.004921 0.000000 5.089978 6.415682 1.368562 4.138689 2.773923 4.857520 4.231280 5.107655 2.335426 3.692283 2.440102 6.140161 3.806629 7.346303 4.914019 7.397539 1.403832 6.392618 4.454104 8.656654 0.000000 6.415682 5.089975 4.138684 1.368557 4.857519 2.773921 5.107653 4.231279 3.692279 2.335425 6.140156 2.440101 7.346301 3.806630 7.397540 4.914019 6.392616 1.403832 8.656654 4.454103 5.507152 0.000000 2.404463 4.968638 6.530769 7.846026 4.234662 6.135237 3.637841 4.835109 5.674255 6.506497 3.794605 7.331394 2.485032 7.423421 1.429779 6.320012 5.026701 8.571874 2.836512 8.737240 6.229024 8.740282 0.000000 4.968635 2.404463 7.846027 6.530768 6.135236 4.234664 4.835108 3.637841 6.506499 5.674254 7.331389 3.794608 7.423419 2.485035 6.320013 1.429782 8.571871 5.026706 8.737237 2.836518 8.740283 6.229027 6.825993 0.000000 4.227427 6.995087 6.639915 8.669139 4.943713 7.537863 5.058144 6.500063 6.249558 7.464006 3.817738 8.900721 2.457791 9.296756 2.837943 8.385474 4.455240 9.952444 1.403103 10.684879 5.853470 9.799072 2.446960 9.084942 0.000000 6.995086 4.227426 8.669136 6.639910 7.537862 4.943713 6.500062 5.058143 7.464005 6.249554 8.900716 3.817734 9.296756 2.457789 8.385477 2.837946 9.952441 4.455240 10.684879 1.403104 9.799073 5.853469 9.084944 2.446965 11.214275 0.000000 3.695790 6.348066 7.176493 8.840008 5.112005 7.341861 4.810085 6.118065 6.527188 7.542415 4.310906 8.604059 2.854359 8.780314 2.456652 7.709418 5.281296 9.788801 2.456063 10.112378 6.620286 9.838511 1.399545 8.222622 1.426478 10.483054 0.000000 6.348063 3.695789 8.840008 7.176490 7.341859 5.112006 6.118063 4.810085 7.542416 6.527185 8.604053 4.310907 8.780313 2.854359 7.709419 2.456654 9.788798 5.281299 10.112376 2.456068 9.838512 6.620288 8.222623 1.399545 10.483052 1.426482 9.618058 0.000000 5.002667 7.115369 3.419182 6.107133 3.455693 6.215369 4.689054 5.976994 3.880492 5.365251 2.200906 7.624365 2.824203 8.616151 4.247752 8.328512 1.093447 8.153475 2.782658 10.011204 2.162018 7.455197 5.246972 9.519830 4.141543 10.991457 5.208297 10.771787 0.000000 7.115374 5.002671 6.107130 3.419177 6.215372 3.455697 5.976998 4.689059 5.365252 3.880493 7.624364 2.200908 8.616154 2.824212 8.328519 4.247761 8.153476 1.093448 10.011208 2.782663 7.455200 2.162017 9.519836 5.246983 10.991462 4.141549 10.771793 5.208307 9.243556 0.000000 4.677673 7.287144 5.183461 7.622044 4.223178 7.098093 4.953694 6.425875 5.202104 6.618387 2.801704 8.534279 2.189425 9.252090 3.468675 8.638183 2.758690 9.339421 1.095053 10.676206 4.125904 8.894010 3.931365 9.612640 2.159260 11.448899 3.442270 10.966789 2.121832 10.426017 0.000000 7.287141 4.677668 7.622037 5.183453 7.098089 4.223173 6.425872 4.953691 6.618382 5.202098 8.534271 2.801695 9.252086 2.189422 8.638183 3.468675 9.339415 2.758686 10.676202 1.095052 8.894007 4.125901 9.612638 3.931369 11.448896 2.159260 10.966788 3.442274 10.426010 2.121834 11.272672 0.000000 6.171414 7.483131 2.088130 4.719571 3.869487 5.800383 5.326663 6.163104 3.305473 4.531005 3.440221 7.008172 4.713539 8.280946 5.917237 8.421251 2.174785 7.099422 5.144021 9.547791 1.096154 6.067533 7.181837 9.783703 6.542207 10.738735 7.447275 10.847099 2.495618 8.124279 4.612658 9.704338 0.000000 7.483134 6.171411 4.719572 2.088133 5.800387 3.869487 6.163106 5.326663 4.531007 3.305477 7.008173 3.440217 8.280948 4.713537 8.421255 5.917235 7.099427 2.174779 9.547796 5.144014 6.067540 1.096155 9.783704 7.181837 10.738739 6.542200 10.847102 7.447273 8.124285 2.495606 9.704347 4.612648 6.466762 0.000000 2.574356 4.684477 7.222539 8.214908 4.815277 6.257343 3.915032 4.852438 6.225805 6.853729 4.640337 7.308431 3.459043 7.183873 2.161614 5.947824 5.956325 8.633397 3.929923 8.412709 7.075563 8.973256 1.094011 6.240677 3.455052 8.599694 2.188568 7.614442 6.268637 9.508668 5.024918 9.358957 8.074712 10.048062 0.000000 4.684468 2.574353 8.214904 7.222534 6.257336 4.815275 4.852432 3.915027 6.853726 6.225799 7.308421 4.640337 7.183866 3.459043 5.947820 2.161613 8.633389 5.956328 8.412701 3.929928 8.973252 7.075562 6.240673 1.094011 8.599687 3.455058 7.614438 2.188571 9.508656 6.268646 9.358953 5.024921 10.048056 8.074709 5.530208 0.000000 5.322774 8.089773 7.439464 9.615849 5.930504 8.594148 6.135079 7.586352 7.177985 8.451223 4.707773 9.970364 3.447881 10.389489 3.933548 9.479849 5.121002 10.993634 2.166943 11.779498 6.521314 10.785203 3.436146 10.162282 1.095614 12.307154 2.188062 11.561348 4.599782 12.042304 2.479700 12.537825 7.083514 11.697331 4.362312 9.650479 0.000000 8.089774 5.322775 9.615851 7.439463 8.594150 5.930507 7.586354 6.135081 8.451226 7.177985 9.970361 4.707773 10.389491 3.447883 9.479854 3.933553 10.993635 5.121007 11.779500 2.166948 10.785207 6.521318 10.162285 3.436150 12.307156 1.095616 11.561351 2.188065 12.042303 4.599791 12.537830 2.479708 11.697330 7.083512 9.650487 4.362318 13.399501 0.000000 4.571373 7.085808 8.271057 9.885679 6.176385 8.288767 5.771860 7.002996 7.600624 8.572405 5.406258 9.499223 3.949672 9.563597 3.450939 8.406274 6.356391 10.730614 3.444015 10.850884 7.706416 10.847586 2.168025 8.771468 2.188642 11.111659 1.095375 10.148208 6.224492 11.686207 4.338545 11.752437 8.514585 11.871598 2.534293 8.059025 2.515831 12.171036 0.000000 7.085808 4.571376 9.885681 8.271054 8.288769 6.176388 7.002998 5.771862 8.572408 7.600623 9.499221 5.406259 9.563600 3.949673 8.406280 3.450944 10.730614 6.356394 10.850886 3.444018 10.847589 7.706418 8.771474 2.168028 11.111662 2.188643 10.148214 1.095375 11.686204 6.224500 11.752442 4.338547 11.871597 8.514582 8.059034 2.534303 12.171038 2.515828 10.582837 0.000000 C24H12N4 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 0 344.28359999999975 AuxInfo=1/0/N:25,26,27,28,19,20,23,24,17,18,21,22,13,14,11,12,15,16,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,27.2,28.2/rA:40N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s5;s2s6s7;s3s5;s4s6s9;s5;s6;s11;s12;s1s13;s2s14;s11;s12;s13;s14;s3s17;s4s18;s15;s16;s19;s20;s23s25;s24s26;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3198709 0.1316740 0.0932768 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= 18528 NPrTT= 97644 LenC2= 15473 LenP2D= 49167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.83D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1139.04691536505 -1139.12532859438 -0.078413229329 -1139.16726275558 -0.041934161199 -1138.79680705547 0.370455700114 -1139.26030611728 -0.463499061813 -1139.28800384804 -0.027697730764 -1139.28870291885 -0.000699070805 -1139.28876545856 -0.000062539707 -1139.28876513301 0.000000325546 -1139.28876302430 0.000002108714 -1139.28876029033 0.000002733970 -1139.28875409613 0.000006194196 -1139.28878553660 -0.000031440468 -1139.28880074146 -0.000015204858 -1139.28880317875 -0.000002437293 -1139.28880526784 -0.000002089093 -1139.28865276053 0.000152507317 -1139.28870083727 -0.000048076743 -1139.28870080702 0.000000030250 -1139.28870084465 -0.000000037633 -1139.28870084709 -0.000000002435 -1139.28870084749 -0.000000000407 -1139.28870084758 -0.000000000082 -1139.28870084754 0.000000000035 -1139.28870084760 -0.000000000060 -1139.28870085 25 1.133714014236e+03 -7.186306628595e+03 2.643829055280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 939524096 MDV= 939333435 LenX= 939333435 LenY= 939240578 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523388 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= 720000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 2.65D+03 4.32D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 4.14D+02 5.08D+00. 120 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 3.45D+00 1.76D-01. 120 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 4.52D-03 5.70D-03. 110 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.97D-06 9.55D-05. 30 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.31D-10 8.52D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 2.01D-14 1.18D-08. 1 vectors produced by pass 7 Test12= 1.95D-14 1.00D-09 XBig12= 9.71D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 568.347 0.000 376.051 0.001 -0.003 103.319 1220.707 0.000 912.124 0.000 -0.009 165.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7069.500S 2017-07-30T18:28:49.000+02:00 -14.00694 -14.00693 -14.00611 -14.00610 -9.96306 -9.96291 -9.96286 -9.96272 -9.95314 -9.95314 -9.94979 -9.94978 -9.94697 -9.94696 -9.94077 -9.94076 -9.93854 -9.93853 -9.92875 -9.92875 -9.92573 -9.92572 -9.92535 -9.92535 -9.92313 -9.92312 -9.91707 -9.91707 -0.89671 -0.88089 -0.87555 -0.86290 -0.79432 -0.78508 -0.76841 -0.75945 -0.74818 -0.70633 -0.69756 -0.69205 -0.68951 -0.67984 -0.63569 -0.61940 -0.60258 -0.59432 -0.58548 -0.56364 -0.55789 -0.53111 -0.52329 -0.50755 -0.48907 -0.48354 -0.47942 -0.47103 -0.44901 -0.44108 -0.42972 -0.42294 -0.42096 -0.41256 -0.41121 -0.40877 -0.40278 -0.39555 -0.38764 -0.38425 -0.38058 -0.37864 -0.36819 -0.35797 -0.34661 -0.34645 -0.33763 -0.33236 -0.32278 -0.32202 -0.31600 -0.30471 -0.29863 -0.28545 -0.27527 -0.24662 -0.24659 -0.23067 -0.22912 -0.22585 -0.21324 -0.20901 -0.20521 -0.19327 -0.13089 -0.09914 -0.08538 -0.06725 -0.06187 -0.04397 -0.03655 -0.00901 -0.00373 0.03725 0.05577 0.07850 0.08093 0.08923 0.09403 0.09904 0.11903 0.12163 0.12359 0.12394 0.12808 0.13585 0.13676 0.14052 0.14936 0.15148 0.16424 0.16756 0.16887 0.18396 0.18808 0.19147 0.19241 0.19555 0.20084 0.20630 0.20990 0.21816 0.22224 0.22983 0.23574 0.23634 0.24701 0.24719 0.25332 0.25825 0.26197 0.26406 0.26725 0.26770 0.26906 0.27668 0.27982 0.28170 0.28346 0.30192 0.30705 0.30841 0.30869 0.31261 0.31382 0.32264 0.32828 0.33101 0.33269 0.33628 0.33659 0.34573 0.34709 0.34729 0.35751 0.36084 0.36330 0.36774 0.36794 0.37492 0.37574 0.37773 0.38230 0.38644 0.38767 0.40103 0.40527 0.40752 0.40864 0.40986 0.41316 0.41603 0.42546 0.42871 0.43208 0.43286 0.44575 0.46054 0.46469 0.46521 0.46957 0.47674 0.47712 0.48114 0.51352 0.51525 0.51895 0.52112 0.54703 0.55111 0.55187 0.55261 0.56209 0.56587 0.57760 0.57967 0.59068 0.60373 0.60957 0.61843 0.62172 0.62487 0.62547 0.63045 0.63420 0.64843 0.66955 0.68159 0.69258 0.69968 0.70844 0.71526 0.72330 0.74850 0.75378 0.76783 0.79238 0.79395 0.80678 0.83119 0.83619 0.85681 0.86849 0.87891 0.89581 0.91869 0.92021 0.92952 0.93838 0.95518 0.96397 0.97627 0.97965 0.98118 0.98583 0.99829 0.99963 1.01449 1.04796 1.07296 1.08191 1.08882 1.09926 1.10432 1.11743 1.13135 1.15789 1.16753 1.18294 1.20462 1.21361 1.22267 1.23438 1.24111 1.24893 1.26738 1.27709 1.28413 1.33178 1.35498 1.38132 1.43884 1.46521 1.48009 1.48142 1.50127 1.55692 1.57092 22.23397 22.40841 22.44895 22.47942 22.49578 22.52354 22.54971 22.56384 22.56542 22.61358 22.61505 22.63113 22.66284 22.66803 22.68040 22.68095 22.68733 22.70876 22.74357 22.75196 22.75872 22.77680 22.78295 22.81279 31.52765 31.54778 31.57379 31.58349 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 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 H H H H H H H H H H H H 0.084904 0.084909 0.089195 0.089196 0.214008 0.214002 -0.293524 -0.293525 -0.246507 -0.246501 0.399396 0.399396 0.268656 0.268656 -0.076284 -0.076287 -0.305564 -0.305564 -0.372559 -0.372559 -0.393181 -0.393182 -0.325833 -0.325831 -0.254414 -0.254414 -0.232753 -0.232754 0.224297 0.224296 0.227100 0.227101 0.247886 0.247885 0.275659 0.275659 0.232889 0.232888 0.236630 0.236630 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 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 0.084904 0.084909 0.089195 0.089196 0.214008 0.214002 -0.293524 -0.293525 -0.246507 -0.246501 0.399396 0.399396 0.268656 0.268656 -0.076284 -0.076287 -0.081268 -0.081268 -0.145459 -0.145457 -0.145295 -0.145297 -0.050175 -0.050172 -0.021525 -0.021526 0.003877 0.003876 0.00000 7.31966664e-07 -6.15902761e-01 3.87916734e-07 5.68346930e+02 -1.98202868e-04 3.76050831e+02 6.98762961e-04 -3.21943597e-03 1.03319315e+02 -2.7785 -0.0010 0.0007 0.0013 6.3986 12.2859 33.8355 49.6423 82.6404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8324 49.5916 82.6404 99.5281 122.6572 126.4668 141.2182 217.7690 235.9294 240.3456 266.2628 279.0316 282.8825 300.1737 305.4819 338.4188 411.6712 416.9798 444.3545 448.0691 450.6340 496.8324 504.4920 514.3704 516.7636 523.4629 543.1146 548.6261 584.7577 606.6917 610.8686 633.4570 641.2026 643.2969 669.0796 708.0123 756.6733 759.9365 764.9388 767.5149 777.4969 778.6023 805.0326 820.9411 829.8288 834.2900 851.9885 852.3291 875.4105 886.0148 888.2292 936.7908 965.4437 965.4736 970.9351 971.4876 999.2664 999.5870 1002.0018 1009.1816 1011.0353 1026.7195 1033.4399 1052.6748 1086.6277 1100.0790 1110.2766 1126.5090 1164.5379 1173.1115 1184.5349 1208.3704 1242.2443 1258.3220 1268.4593 1283.3631 1290.9505 1295.2723 1303.9843 1341.2166 1346.9943 1355.8301 1367.1763 1375.7620 1390.8508 1400.5201 1406.7607 1421.2706 1443.7482 1447.1361 1459.1397 1469.1234 1486.6621 1498.1196 1519.2236 1543.3579 1559.0191 1560.6570 1566.5172 1580.8177 1614.4067 1616.4168 3128.4490 3128.7764 3131.2112 3131.3487 3142.9995 3143.0481 3158.5022 3158.5692 3167.2009 3167.4341 3173.7815 3173.9436 5.5523 5.4519 4.4429 5.2408 5.9743 5.9577 4.6859 5.0532 6.1499 5.3251 5.5611 6.7805 6.3214 6.2117 7.7616 5.2456 8.0675 3.9925 6.5530 3.6082 4.1204 3.3635 6.2342 8.3343 3.9294 9.2087 8.8456 3.4559 4.0274 7.7570 7.6112 7.5763 7.5864 5.5597 3.8666 6.8205 3.2310 8.4305 2.8994 7.3399 1.3839 1.4735 6.1044 2.7109 6.7770 7.0558 1.6325 1.5431 7.0183 1.6285 1.7944 8.9274 1.4159 1.4423 1.4634 1.3952 1.4281 1.3388 6.0089 5.8877 7.4371 2.1941 2.2344 4.2249 2.4591 2.2513 1.9103 1.6066 1.5294 1.1282 1.5903 1.9840 1.8164 2.4564 1.8207 4.1794 3.6187 2.4439 3.8079 4.1522 3.4261 2.3812 3.4309 5.5008 6.0296 3.5575 6.8654 6.5051 2.4846 2.6317 3.2759 3.8753 3.9298 3.7076 6.8903 8.5267 7.1574 7.4665 6.4384 7.5992 6.3761 6.4762 1.0883 1.0882 1.0863 1.0865 1.0903 1.0903 1.0959 1.0959 1.0949 1.0949 1.0989 1.0989 0.0037 0.0079 0.0179 0.0306 0.0530 0.0561 0.0551 0.1412 0.2017 0.1812 0.2323 0.3110 0.2980 0.3298 0.4268 0.3540 0.8055 0.4090 0.7623 0.4268 0.4930 0.4892 0.9348 1.2992 0.6183 1.4867 1.5373 0.6129 0.8114 1.6822 1.6734 1.7912 1.8377 1.3556 1.0199 2.0144 1.0899 2.8685 0.9996 2.5475 0.4929 0.5263 2.3309 1.0764 2.7496 2.8935 0.6982 0.6605 3.1689 0.7532 0.8341 4.6160 0.7776 0.7921 0.8128 0.7758 0.8402 0.7881 3.5545 3.5329 4.4791 1.3627 1.4060 2.7584 1.7108 1.6052 1.3874 1.2012 1.2221 0.9148 1.3147 1.7068 1.6515 2.2916 1.7260 4.0557 3.5533 2.4158 3.8148 4.4008 3.6626 2.5790 3.7784 6.1342 6.8722 4.1113 8.0049 7.7420 3.0514 3.2472 4.1094 4.9280 5.1174 4.9027 9.3699 11.9664 10.2496 10.7147 9.3090 11.1887 9.7911 9.9696 6.2755 6.2764 6.2751 6.2769 6.3459 6.3460 6.4415 6.4416 6.4708 6.4718 6.5218 6.5226 0.0000 3.4654 0.0000 0.0421 1.5060 0.0000 2.0434 0.0000 2.8634 0.2603 3.0569 0.2337 0.0000 2.2252 0.0140 0.0000 0.4150 12.9681 1.8235 6.0903 0.0000 0.0000 6.5581 0.7429 0.0567 1.3639 6.7275 0.0000 0.1616 3.4460 4.9067 2.2062 1.8842 1.7767 0.0000 6.1507 45.5840 8.6712 0.0000 1.3605 0.0000 152.8265 0.0000 13.5283 0.0016 0.0007 41.3120 0.0005 0.0886 0.0000 3.5244 10.5093 3.4581 0.0003 0.0000 0.8426 0.0000 0.4913 0.0000 0.3455 3.6871 5.6161 15.6309 0.9953 9.7950 1.0756 0.2003 14.6115 0.0323 0.0021 0.2409 13.8595 0.4988 2.7409 0.0262 14.3048 32.2746 1.2215 6.6997 1.1056 5.6743 5.7145 5.2401 1.9608 6.8778 0.0169 59.7842 3.6885 1.8963 3.7585 18.3400 0.2397 8.8403 9.7031 0.4447 58.1715 9.6001 7.2920 107.2154 0.0012 0.1512 7.1452 18.4274 23.7512 3.7074 7.9828 0.5064 15.1571 38.6338 0.5273 46.2898 21.6107 37.1351 16.6808 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 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.32 0.00 0.00 -0.32 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.37 0.00 0.00 -0.37 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.12 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