Gaussian 09 GINC-KIMIK2074 CBGUSER 000293614 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.26159999999976 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,16,15,14,18,20,19,21,10,17,11,8,12,13,7,6,9,5,4,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,22.3,23.1,24.2,27.1/rA:43O1NNN2N1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s6;s7;s1s2s3;s7;s4s8;s3;s3;s8;s10;s14s15;s5s6;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s6;s10;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12556.inp" -scrdir="/scratch/" chk=000293614.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293614 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 2 2 2 3 3 3 4 5 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 9 4 6 9 9 12 13 11 17 7 17 28 8 10 11 14 15 29 30 18 20 19 21 16 31 16 32 33 22 34 23 35 24 36 25 37 26 38 27 39 26 40 27 41 42 43 1.2215 1.3602 1.5057 1.4477 1.4059 1.4573 1.4541 1.3053 1.1534 1.5169 1.4762 1.1358 1.4092 1.3989 1.4698 1.4014 1.3978 1.0903 1.0978 1.4036 1.4044 1.4067 1.4053 1.3969 1.0893 1.4 1.09 1.0901 1.3969 1.0893 1.3962 1.089 1.3968 1.0884 1.396 1.0922 1.3991 1.0897 1.3983 1.0898 1.399 1.0895 1.3986 1.0903 1.0885 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 9 9 12 2 2 2 2 7 7 17 6 6 8 7 7 11 1 1 2 7 7 15 4 4 8 3 3 18 3 3 19 8 8 16 10 10 16 14 14 15 12 12 22 13 13 23 12 12 24 13 13 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 2 2 2 3 3 3 4 6 6 6 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 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 6 9 9 12 13 13 11 7 17 28 17 28 28 8 10 10 11 14 14 2 3 3 15 29 29 8 30 30 18 20 20 19 21 21 16 31 31 16 32 32 15 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 26 40 40 27 41 41 24 42 42 25 43 43 122.2242 121.4408 116.0308 123.8987 119.5848 116.5117 120.0168 111.4473 109.2323 107.6645 108.9043 111.0894 108.4389 119.5574 120.2547 120.1645 117.6233 119.9229 122.403 115.9446 122.9562 121.0847 119.5911 120.4181 119.9889 123.9044 117.0479 119.0281 119.2086 119.3228 121.419 118.711 120.6294 120.6489 119.6621 120.1112 120.2267 120.3332 119.7607 119.9056 120.3229 119.8459 119.8312 118.8038 120.4126 120.7814 119.1818 120.9236 119.8944 118.8001 120.5386 120.6593 119.194 120.7934 119.9972 120.4165 119.6077 119.9757 120.5858 119.4664 119.9474 120.4048 119.6347 119.9604 120.6106 119.3978 119.9916 120.1541 119.913 119.933 119.7763 120.1281 120.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 5 5 17 17 6 6 21 21 -1 -2 180.1553 estimate D2E/DX2|estimate D2E/DX2 179.6869 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 6 9 4 4 4 9 9 9 4 4 6 6 12 12 13 13 9 9 13 13 9 9 12 12 2 2 2 2 17 17 28 28 6 6 10 10 6 6 8 8 7 7 14 14 7 7 11 11 7 7 29 29 3 3 20 20 3 3 18 18 3 3 21 21 3 3 19 19 8 8 31 31 10 10 32 32 12 12 34 34 13 13 35 35 12 12 36 36 13 13 37 37 18 18 38 38 19 19 39 39 20 20 40 40 21 21 41 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 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 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 11 11 7 17 28 7 17 28 1 3 1 3 1 2 1 2 18 20 18 20 19 21 19 21 8 30 8 10 8 10 8 10 11 14 11 14 15 29 15 29 4 30 4 30 16 31 16 31 16 32 16 32 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 15 33 15 33 14 33 14 33 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 24 42 24 42 25 43 25 43 22 42 22 42 23 43 23 43 -16.7141 169.8726 27.0565 -93.3227 149.118 -159.1962 80.4246 -37.1347 172.934 -8.4113 -0.8664 177.7883 167.627 -10.9313 -11.5499 169.8919 110.3564 -72.1682 -70.4436 107.0319 147.3107 -33.8734 -31.9258 146.8901 -2.2033 179.4293 -20.2724 161.4807 100.2995 -77.9474 -140.3337 41.4194 4.8896 -177.6431 -176.8619 0.6054 177.7734 -1.7338 -0.4628 -179.97 7.9834 -173.6795 -169.4166 8.9205 -0.2383 179.8115 177.1037 -2.8465 -0.043 -179.802 179.4663 -0.2927 177.79 -2.7425 0.3693 179.8368 -177.9305 2.5794 -0.5126 179.9973 178.2988 -1.8968 -0.5169 179.2876 -178.5534 2.8719 0.2394 -178.3353 -0.2668 179.7554 179.6833 -0.2945 0.4107 -179.6115 -179.8307 0.1471 -0.122 179.7503 -179.5875 0.2849 0.3307 -179.9068 -179.4758 0.2867 0.4101 -179.7476 179.8996 -0.2582 0.2286 -179.7452 178.8149 -1.1589 0.0274 -179.9892 -179.8445 0.139 0.1293 179.8798 -179.6321 0.1185 -0.1744 179.8421 179.9838 0.0003 -0.4135 179.8358 179.5602 -0.1905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 16046 LenP2D= 50310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.06D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00540 0.00908 0.01047 0.01180 0.01411 0.01472 0.01536 0.01691 0.01707 0.01854 0.01907 0.02034 0.02047 0.02067 0.02074 0.02084 0.02088 0.02091 0.02099 0.02100 0.02103 0.02104 0.02108 0.02108 0.02110 0.02111 0.02115 0.02116 0.02118 0.02122 0.02124 0.02128 0.02153 0.02183 0.02334 0.04895 0.05678 0.05714 0.06999 0.08467 0.09832 0.15549 0.15840 0.15915 0.15968 0.15988 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16013 0.16048 0.16063 0.20974 0.21540 0.21974 0.22007 0.22014 0.22039 0.22251 0.22634 0.22948 0.23459 0.23765 0.24017 0.24389 0.24661 0.25094 0.25305 0.25548 0.28039 0.30055 0.31138 0.31195 0.33666 0.33955 0.34522 0.34764 0.34783 0.34802 0.34806 0.34820 0.34842 0.34857 0.34882 0.34895 0.34935 0.34959 0.35005 0.35055 0.35198 0.35661 0.37622 0.38412 0.39386 0.39850 0.41067 0.41666 0.41752 0.41765 0.41872 0.44330 0.45098 0.45164 0.45374 0.45510 0.45591 0.45792 0.45938 0.46079 0.46083 0.46229 0.48121 0.49779 0.55251 0.62585 0.82462 1.22157 RFO step: Lambda=-3.53675178D-08. 1 2 0.00129106 0.00000077 0.00000045 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.39170 2.64287 2.81915 2.69579 2.65640 2.74244 2.74235 2.50235 2.25382 2.88740 2.82654 2.08612 2.69007 2.65963 2.76711 2.68210 2.67351 2.07117 2.06882 2.67355 2.67465 2.67691 2.67826 2.66471 2.07145 2.67667 2.06917 2.06954 2.66430 2.06803 2.66810 2.06795 2.66922 2.07058 2.66386 2.06686 2.67609 2.07047 2.67061 2.07046 2.67148 2.07054 2.67387 2.07013 2.07007 2.06976 2.12475 2.09315 2.02960 2.14176 2.06389 2.06331 2.03331 1.90810 1.93479 1.87022 1.92955 1.95693 1.86337 2.04450 2.13321 2.10310 2.06198 2.08376 2.13518 2.07040 2.17229 2.04049 2.09025 2.09589 2.09688 2.17018 2.00293 2.10615 2.09131 2.09481 2.09583 2.09419 2.09737 2.09142 2.09573 2.08639 2.10102 2.09688 2.09172 2.09453 2.09650 2.09445 2.09223 2.09086 2.08376 2.10850 2.09260 2.09279 2.09779 2.09150 2.08954 2.10215 2.09151 2.09510 2.09649 2.10157 2.08647 2.09510 2.10285 2.08318 2.09712 2.09946 2.08746 2.09614 2.10477 2.08258 2.09582 2.08682 2.09791 2.09845 2.08317 2.10033 2.09968 3.17007 3.14415 -0.40960 3.02635 0.72707 -1.40442 2.85169 -2.69877 1.45293 -0.57415 2.74454 -0.40072 -0.11826 3.01966 2.58400 -0.55368 -0.37374 2.77177 2.34870 -0.84617 -0.97670 2.11162 2.40842 -0.75527 -0.55770 2.56179 -0.10086 3.13560 -0.56767 2.64763 1.56695 -1.50093 -2.63913 0.57618 0.15886 -3.05326 -3.05510 0.01597 3.05377 -0.06840 -0.01170 -3.13386 0.21815 -3.02362 -2.85071 0.19070 -0.00595 -3.13727 3.06203 -0.06928 -0.00260 -3.13314 3.11956 -0.01098 3.10156 -0.05267 0.01327 -3.14096 -3.11625 0.02475 -0.02807 3.11294 3.11467 -0.02872 -0.00490 3.13489 -3.12384 0.03214 -0.00431 -3.13151 -0.00819 3.13524 3.12304 -0.01671 0.01256 -3.13087 -3.14010 -0.00035 0.00628 3.13680 -3.12250 0.00803 0.00830 3.14069 -3.13149 0.00090 0.02343 -3.13532 -3.11757 0.00686 0.01024 -3.13730 3.13744 -0.01010 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0.00000 -0.00011 0.00004 -0.00007 0.00014 0.00025 0.00016 0.00028 0.00046 0.00071 0.00042 0.00067 -0.00119 -0.00084 -0.00118 -0.00082 0.00001 0.00003 0.00021 0.00024 0.00021 0.00024 0.00028 0.00031 -0.00005 -0.00001 -0.00008 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00007 -0.00009 -0.00010 -0.00013 0.00003 0.00004 0.00006 0.00008 0.00000 -0.00001 0.00003 0.00002 0.00011 0.00010 -0.00014 -0.00015 -0.00007 -0.00009 0.00018 0.00016 0.00022 0.00020 -0.00013 -0.00015 -0.00023 -0.00024 0.00012 0.00011 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00006 0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00005 -0.00004 -0.00003 -0.00001 -0.00005 0.00000 -0.00003 0.00013 0.00003 0.00007 -0.00003 0.00011 0.00003 0.00010 0.00002 -0.00009 0.00001 -0.00010 -0.00001 -0.00011 -0.00003 -0.00007 0.00001 0.00006 -0.00009 0.00006 -0.00004 -0.00006 -0.00007 0.00010 -0.00002 -0.00002 0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 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0.00095 0.00118 0.00099 0.00122 -0.00173 -0.00140 -0.00181 -0.00148 0.00009 0.00005 0.00037 0.00041 0.00036 0.00040 0.00044 0.00048 -0.00011 -0.00001 -0.00016 -0.00006 0.00001 -0.00002 0.00005 0.00001 -0.00013 -0.00008 -0.00023 -0.00019 0.00003 0.00004 0.00013 0.00014 0.00000 -0.00002 0.00003 0.00002 0.00011 0.00012 -0.00012 -0.00011 -0.00007 -0.00008 0.00016 0.00014 0.00023 0.00022 -0.00010 -0.00011 -0.00025 -0.00025 0.00008 0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00011 0.00003 0.00006 -0.00002 0.00008 0.00002 0.00009 0.00003 -0.00007 0.00001 -0.00009 0.00000 -0.00010 -0.00004 -0.00005 0.00001 2.39177 2.64278 2.81921 2.69575 2.65634 2.74237 2.74245 2.50233 2.25380 2.88743 2.82651 2.08610 2.69004 2.65966 2.76712 2.68211 2.67349 2.07117 2.06881 2.67357 2.67469 2.67687 2.67820 2.66469 2.07145 2.67668 2.06917 2.06954 2.66431 2.06804 2.66809 2.06795 2.66918 2.07059 2.66390 2.06688 2.67607 2.07047 2.67064 2.07046 2.67150 2.07053 2.67385 2.07013 2.07007 2.06976 2.12485 2.09315 2.02953 2.14196 2.06367 2.06333 2.03341 1.90809 1.93479 1.87014 1.92953 1.95698 1.86342 2.04463 2.13309 2.10309 2.06198 2.08375 2.13519 2.07041 2.17222 2.04055 2.09027 2.09588 2.09687 2.17015 2.00296 2.10616 2.09128 2.09488 2.09580 2.09422 2.09722 2.09154 2.09575 2.08636 2.10102 2.09687 2.09171 2.09455 2.09650 2.09445 2.09224 2.09087 2.08379 2.10845 2.09252 2.09277 2.09789 2.09151 2.08952 2.10215 2.09148 2.09504 2.09658 2.10158 2.08646 2.09509 2.10283 2.08322 2.09710 2.09947 2.08745 2.09614 2.10470 2.08264 2.09583 2.08680 2.09791 2.09846 2.08324 2.10030 2.09964 3.17010 3.14431 -0.40941 3.02647 0.72663 -1.40482 2.85127 -2.69914 1.45259 -0.57450 2.74462 -0.40059 -0.11827 3.01971 2.58415 -0.55359 -0.37364 2.77180 2.34965 -0.84499 -0.97571 2.11284 2.40668 -0.75667 -0.55952 2.56032 -0.10077 3.13564 -0.56730 2.64804 1.56731 -1.50054 -2.63869 0.57665 0.15874 -3.05327 -3.05526 0.01591 3.05378 -0.06843 -0.01165 -3.13385 0.21802 -3.02370 -2.85094 0.19052 -0.00593 -3.13723 3.06217 -0.06914 -0.00260 -3.13316 3.11959 -0.01097 3.10166 -0.05256 0.01314 -3.14108 -3.11632 0.02467 -0.02791 3.11308 3.11490 -0.02850 -0.00500 3.13478 -3.12409 0.03188 -0.00422 -3.13144 -0.00818 3.13524 3.12304 -0.01672 0.01253 -3.13089 -3.14011 -0.00034 0.00627 3.13684 -3.12252 0.00805 0.00832 3.14070 -3.13145 0.00093 0.02337 -3.13537 -3.11762 0.00682 0.01026 -3.13732 3.13746 -0.01013 -0.01081 3.13654 -3.14132 0.00602 -0.00236 3.13721 -3.13467 0.00491 -0.00408 3.13176 -3.12843 0.00740 -0.00697 3.13664 3.14066 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000010 0.005354 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.289425e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 3 4 5 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 9 4 6 9 9 12 13 11 17 7 17 28 8 10 11 14 15 29 30 18 20 19 21 16 31 16 32 33 22 34 23 35 24 36 25 37 26 38 27 39 26 40 27 41 42 43 1.2656 1.3985 1.4918 1.4265 1.4057 1.4512 1.4512 1.3242 1.1927 1.5279 1.4957 1.1039 1.4235 1.4074 1.4643 1.4193 1.4148 1.096 1.0948 1.4148 1.4154 1.4166 1.4173 1.4101 1.0962 1.4164 1.095 1.0952 1.4099 1.0944 1.4119 1.0943 1.4125 1.0957 1.4097 1.0937 1.4161 1.0956 1.4132 1.0956 1.4137 1.0957 1.415 1.0955 1.0954 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 9 9 12 2 2 2 2 7 7 17 6 6 8 7 7 11 1 1 2 7 7 15 4 4 8 3 3 18 3 3 19 8 8 16 10 10 16 14 14 15 12 12 22 13 13 23 12 12 24 13 13 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 2 2 2 3 3 3 4 6 6 6 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 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 6 9 9 12 13 13 11 7 17 28 17 28 28 8 10 10 11 14 14 2 3 3 15 29 29 8 30 30 18 20 20 19 21 21 16 31 31 16 32 32 15 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 26 40 40 27 41 41 24 42 42 25 43 43 121.7392 119.9289 116.2876 122.7139 118.252 118.2187 116.5003 109.3262 110.855 107.1556 110.5552 112.1235 106.7634 117.1413 122.224 120.4987 118.1429 119.3907 122.3368 118.6253 124.4629 116.9115 119.7628 120.0856 120.1422 124.3423 114.7593 120.6735 119.8233 120.0239 120.0822 119.9881 120.1704 119.8295 120.0765 119.5413 120.3796 120.1424 119.8467 120.0079 120.1208 120.0034 119.8757 119.7976 119.3904 120.8079 119.8972 119.9083 120.1944 119.8343 119.7217 120.4441 119.8345 120.0401 120.1202 120.4111 119.5457 120.0401 120.4842 119.3574 120.1563 120.29 119.6025 120.1002 120.5944 119.323 120.0817 119.5657 120.2014 120.2321 119.3569 120.3402 120.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 5 17 6 21 -1 181.6315 -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 6 9 4 4 4 9 9 9 4 4 6 6 12 12 13 13 9 9 13 13 9 9 12 12 2 2 2 2 17 17 28 28 6 6 10 10 6 6 8 8 7 7 14 14 7 7 11 11 7 7 29 29 3 3 20 20 3 3 18 18 3 3 21 21 3 3 19 19 8 8 31 31 10 10 32 32 12 12 34 34 13 13 35 35 12 12 36 36 13 13 37 37 18 18 38 38 19 19 39 39 20 20 40 40 21 21 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 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 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 11 11 7 17 28 7 17 28 1 3 1 3 1 2 1 2 18 20 18 20 19 21 19 21 8 30 8 10 8 10 8 10 11 14 11 14 15 29 15 29 4 30 4 30 16 31 16 31 16 32 16 32 22 34 22 34 24 36 24 36 23 35 23 35 25 37 25 37 15 33 15 33 14 33 14 33 26 38 26 38 27 39 27 39 26 40 26 40 27 41 27 41 24 42 24 42 25 43 25 43 22 42 22 42 23 43 23 -23.4682 173.3969 41.6579 -80.4672 163.3896 -154.6282 83.2468 -32.8964 157.2508 -22.9598 -6.7758 173.0136 148.0522 -31.7236 -21.4135 158.8107 134.5703 -48.4819 -55.9606 120.9871 137.9922 -43.2738 -31.954 146.78 -5.779 179.6564 -32.5253 151.6979 89.7796 -85.9972 -151.2107 33.0125 9.1019 -174.9388 -175.0444 0.9149 174.968 -3.9191 -0.6701 -179.5572 12.499 -173.2406 -163.3339 10.9264 -0.3412 -179.7522 175.4416 -3.9695 -0.1487 -179.5157 178.7377 -0.6293 177.7061 -3.0178 0.7602 -179.9638 -178.5482 1.4183 -1.6084 178.3581 178.4575 -1.6455 -0.2809 179.6161 -178.9828 1.8414 -0.2467 -179.4225 -0.4692 179.6363 178.9369 -0.9576 0.7195 -179.3858 -179.9145 -0.0199 0.3598 179.7255 -178.9058 0.4599 0.4757 179.9484 -179.421 0.0517 1.3426 -179.6409 -178.6237 0.3928 0.587 -179.7538 179.7621 -0.5786 -0.6256 179.7088 -179.9881 0.3463 -0.1399 179.748 -179.6084 0.2795 -0.2293 179.4361 -179.241 0.4245 -0.3938 179.7182 179.9495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.26159999999976 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2.825308 5.457205 0.000000 5.501415 4.371282 3.774634 4.050750 7.869385 5.510197 5.571167 5.180923 4.448721 6.506787 4.513181 2.446946 4.774393 5.855695 7.046605 6.759424 6.787123 2.827424 4.760167 1.412490 6.109599 2.445314 6.081099 0.000000 4.182185 5.614831 3.774612 6.093638 6.881822 6.568972 7.973924 8.320813 4.338292 9.093285 7.402264 4.881696 2.446150 9.713957 10.376420 10.653011 6.592517 5.141433 2.823210 6.029088 1.409654 6.447887 2.441299 7.181274 0.000000 6.341970 5.122815 4.280555 4.484908 8.521345 6.402978 6.477044 5.856777 5.192699 7.532947 4.928356 2.829809 5.108994 6.469344 8.008800 7.533479 7.530406 2.452455 4.994338 2.451111 6.389848 1.416128 6.199025 1.413689 7.366423 0.000000 5.045642 6.445396 4.285941 6.879013 8.135806 7.504637 8.844911 9.151721 5.113925 9.950069 8.201857 5.125248 2.834943 10.511762 11.206231 11.459618 7.729476 5.274370 2.452576 6.167041 2.453473 6.418604 1.413228 7.178707 1.414951 7.292776 0.000000 2.348639 2.101371 3.891382 3.383846 3.189287 1.103926 2.196303 3.412518 2.545919 2.771266 3.809628 4.614840 4.915784 4.620660 4.166207 4.918165 2.099608 5.860553 6.007575 4.538711 5.223644 6.823014 7.145458 5.726595 6.496737 6.770563 7.364449 0.000000 4.935498 4.128934 6.269125 4.949670 4.216954 2.793910 2.174534 3.450925 5.018579 1.096014 4.649856 6.656498 7.433113 3.930463 2.181752 3.447194 3.414979 7.836045 8.458278 6.220367 7.799939 8.524557 9.659525 7.064094 9.084883 8.182683 9.947856 2.592379 0.000000 5.559303 3.291748 4.704077 2.041143 5.123671 3.900546 3.473967 2.231204 4.482293 4.678792 1.094772 4.263956 6.008168 2.801182 4.968440 4.202579 4.425635 4.405056 6.971518 4.441019 6.575379 4.690447 8.251379 4.709093 7.921744 4.833732 8.678460 4.901917 5.624634 0.000000 7.053753 4.798755 6.706784 4.061125 6.020180 4.696517 3.446805 2.179488 6.183653 3.930628 2.758654 6.237401 8.123852 1.096163 3.445156 2.180222 5.317445 6.624568 9.051679 5.901990 8.754842 6.675578 10.408101 5.944171 10.151244 6.343568 10.912233 5.559151 5.026593 2.586704 0.000000 7.201453 5.848498 8.082349 6.192201 6.014931 4.743811 3.432504 3.927171 7.005036 2.177702 5.388009 8.112982 9.403756 3.440567 1.094957 2.180943 5.338760 9.116006 10.368446 7.474020 9.910569 9.494958 11.670768 7.924490 11.262584 8.944208 12.086077 4.886108 2.510081 6.050020 4.349390 0.000000 8.037843 6.102622 8.263530 5.864377 6.728438 5.443355 3.919794 3.444021 7.461105 3.444370 4.696686 7.955693 9.691910 2.175360 2.179685 1.095155 6.060780 8.632969 10.625383 7.358512 10.304912 8.737309 11.996828 7.468734 11.712283 8.180535 12.501050 5.998756 4.349925 4.915980 2.512145 2.509561 0.000000 4.949618 4.295855 2.691608 3.703048 6.993740 5.776865 6.497126 6.068772 3.893342 7.842302 4.741438 2.172299 2.923209 7.151133 8.697825 8.395355 6.330280 1.094356 3.240563 3.439061 3.714240 2.183080 4.199311 3.921671 4.577733 3.448420 4.789332 6.248912 8.360308 4.742882 7.162871 9.745487 9.264645 0.000000 4.438804 4.997277 2.705346 5.266113 7.951993 6.268056 7.214720 7.332843 3.923359 8.279381 6.448213 2.637428 2.179458 8.510136 9.329504 9.434759 7.115080 3.008433 1.094314 3.197981 3.443520 3.803132 2.178325 3.968251 3.917501 4.230376 3.443785 6.160946 8.455772 6.886863 8.834201 10.209314 10.380187 3.282801 0.000000 3.659014 3.030734 2.702142 3.445566 6.437742 3.951768 4.336594 4.510254 2.876328 5.179094 4.155296 2.177516 3.811155 5.490605 6.043918 6.183446 5.304126 3.442374 4.105170 1.095705 5.039500 3.920438 5.476644 2.182682 6.200833 3.445898 6.394216 3.858458 5.473888 4.826959 5.967454 6.863614 7.081033 4.339188 3.570069 0.000000 2.659955 3.790526 2.711883 4.317491 4.752760 4.625981 6.041646 6.400775 2.741318 7.194369 5.559560 4.047088 2.181038 7.806672 8.463302 8.728760 4.484277 4.542720 3.443752 5.193242 1.093736 5.952512 3.919026 6.463808 2.175034 6.789578 3.443577 4.727576 7.247799 6.160711 8.289591 9.369568 9.792669 4.079626 4.348071 5.282730 0.000000 6.963288 5.851324 4.647986 4.973888 8.881853 7.282781 7.563223 6.817131 5.788797 8.809241 5.554715 3.434517 5.111584 7.524917 9.357891 8.781891 8.092625 2.170642 4.991586 3.920532 6.134541 1.095645 5.925917 3.439644 6.916713 2.181585 6.831214 7.803988 9.494456 5.214089 7.256663 10.381514 9.448825 2.510701 4.514192 5.016047 6.554761 0.000000 5.915825 7.031047 4.651469 7.369252 9.434659 8.221580 9.371554 9.581826 5.757025 10.435869 8.637250 4.960908 3.437307 10.835868 11.589627 11.773030 8.799596 5.017820 2.170406 5.692894 3.920924 5.801276 1.095641 6.406965 3.437481 6.458439 2.180216 8.030901 10.491895 9.052198 11.171148 12.453367 12.755528 4.836739 2.499426 5.998782 5.014636 6.195863 0.000000 6.107090 4.974820 4.653962 4.758726 8.426022 5.913212 5.777241 5.434928 5.150576 6.514174 5.027481 3.437814 5.676161 5.923196 6.917888 6.652465 7.292340 3.923078 5.612365 2.173626 7.023755 3.440440 6.914916 1.095681 8.095941 2.180062 8.058739 6.039290 7.053045 5.253876 6.032684 7.698407 7.272560 5.017321 4.752569 2.508946 7.364463 4.348504 7.170300 0.000000 4.721845 6.226721 4.651749 6.721710 6.949702 7.044124 8.495864 8.884817 5.020923 9.591191 7.993266 5.831698 3.435292 10.288817 10.898305 11.210318 6.844050 6.063999 3.918659 7.007281 2.167877 7.391823 3.436553 8.187867 1.095468 8.360895 2.180825 6.984425 9.537515 8.511713 10.742898 11.768021 12.277480 5.411801 5.012941 7.146479 2.495029 7.811320 4.347216 9.110455 0.000000 7.415327 6.115907 5.375952 5.403129 9.483302 7.337363 7.261656 6.537828 6.266399 8.246053 5.673674 3.925243 6.173034 6.961429 8.576113 7.990831 8.488004 3.444424 5.965415 3.444104 7.454015 2.183142 7.101310 2.181273 8.387249 1.095436 8.240713 7.722828 8.945549 5.445726 6.711359 9.475410 8.521382 4.354464 5.141930 4.352236 7.867571 2.515671 7.255526 2.514753 9.386097 0.000000 6.037733 7.521290 5.381192 7.955181 9.043265 8.545147 9.909952 10.233996 6.183449 10.999001 9.276965 6.190920 3.930211 11.598581 12.271471 12.544195 8.705565 6.262756 3.445472 7.216057 3.445417 7.345241 2.181876 8.182234 2.183029 8.243847 1.095269 8.375678 10.961048 9.735004 11.995280 13.139337 13.589093 5.727616 4.349266 7.441689 4.347568 7.675437 2.516897 9.049830 2.516679 9.150896 0.000000 0.3316703 0.1345182 0.1051272 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= 289 289 290 290 290 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 16114 LenP2D= 50488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.48D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1140.13844323071 -1139.83141443410 0.307028796606 -1140.46440612885 -0.632991694748 -1140.54342938577 -0.079023256924 -1140.59061617697 -0.047186791197 -1140.59864535014 -0.008029173170 -1140.60023616694 -0.001590816805 -1140.60033843688 -0.000102269940 -1140.60036955058 -0.000031113697 -1140.60030569935 0.000063851234 -1140.60031521951 -0.000009520166 -1140.60030409175 0.000011127763 -1140.60031965823 -0.000015566479 -1140.60032011481 -0.000000456586 -1140.60032012744 -0.000000012629 -1140.60032012783 -0.000000000392 -1140.60032012795 -0.000000000120 -1140.60032012795 0.000000000009 -1140.60032013 18 1.135905664784e+03 -7.195943866502e+03 2.648387300115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 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. -8.33150293e-01 1.93271088e+00 -7.69422952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004351335 -0.060149089 -0.022045812 0.005231199 -0.002832299 -0.007957494 -0.008863018 0.004893404 0.006705586 0.012875448 0.011879712 0.007387430 -0.001452430 -0.057549764 0.069035272 0.010271683 -0.007756323 -0.014186602 0.001531296 -0.000177069 -0.007379099 0.016325537 0.003787695 0.005705777 -0.008341648 0.046972892 0.014514834 0.004344456 -0.005674593 -0.002378761 -0.019167749 0.003123519 0.004634339 -0.000366825 -0.012051640 -0.003158187 -0.015586540 0.004353936 0.000588135 -0.003929686 0.006017977 0.002316177 -0.009713875 -0.005924985 -0.004551449 -0.009863687 0.006758598 0.000768673 0.004204608 0.048214857 -0.064635893 0.002784035 -0.003541561 -0.000311060 -0.003012264 0.004778544 -0.001308400 0.001902628 -0.003865369 -0.001378616 -0.005981540 -0.006298490 0.004399313 0.004161981 0.002449235 0.010051724 0.007699029 0.005736194 -0.003869748 -0.004327713 0.006954615 -0.008027660 0.001820059 -0.009047838 0.003185849 -0.001283450 0.010858863 0.001159218 0.010554803 -0.003554756 -0.001377195 -0.002251529 0.007717458 0.016371046 0.001043028 -0.003588133 -0.001269280 0.003536441 -0.001091293 -0.001409606 0.000303257 0.004295010 0.001623211 -0.002726101 -0.001627206 -0.001230460 -0.003319111 0.001419006 -0.000154358 0.000851060 -0.003124116 0.001410494 -0.001813385 0.002581953 -0.000161236 -0.000587322 -0.003056678 -0.003504958 0.000714159 0.001158220 0.000193550 0.001105598 0.001710339 0.003619244 0.002748086 0.002451188 -0.001729886 -0.001356453 0.002851071 -0.003083019 0.000733954 -0.003246928 0.001321410 -0.000119877 0.004924130 0.000715503 0.004970522 -0.001730287 -0.000598007 0.069035272 0.013984406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.61706041300 -1140.61707574034 -0.000015327333 -1140.61707555372 0.000000186614 -1140.61707581034 -0.000000256620 -1140.61707582825 -0.000000017908 -1140.61707583702 -0.000000008769 -1140.61707583731 -0.000000000295 -1140.61707583744 -0.000000000127 -1140.61707583749 -0.000000000052 -1140.61707584 9 1.134874699654e+03 -7.185277365939e+03 2.643584631570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 402653184 MDV= 402465459 LenX= 402465459 LenY= 402373814 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 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0.85916 0.97238 0.86735 1.28276 1.04875 1.04852 0.42495 0.25850 0.35177 1.15927 0.83094 0.82656 0.73737 0.95965 1.04741 1.03674 0.17649 0.26024 0.21198 1.15910 0.83103 0.80729 0.77853 0.94790 0.95420 1.19971 0.13299 0.09828 0.44540 1.16000 0.82998 0.90863 0.80191 1.12292 0.86460 0.85252 0.15465 0.15646 0.09071 1.16047 0.82958 0.95714 0.75314 0.81802 0.97829 0.90281 0.21927 0.17690 0.19857 1.17427 0.81401 0.72611 0.69919 0.85212 0.83247 0.94623 -0.00453 0.00768 0.20477 1.17434 0.81384 0.75023 0.42167 0.87611 0.85432 0.86561 -0.08787 -0.02810 -0.03046 1.17432 0.81386 0.75274 0.45288 0.90810 0.86110 0.85075 -0.06665 -0.02896 0.01251 1.17443 0.81426 0.78851 0.16472 0.83638 0.85123 0.81688 0.13341 0.07233 0.13691 1.17438 0.81404 0.75264 0.55996 0.89888 0.85797 0.86092 0.05606 0.21303 0.21073 1.17433 0.81405 0.75983 0.57221 0.86537 0.84526 0.89823 0.15106 0.20219 0.18257 1.17440 0.81397 0.76305 0.36411 0.86277 0.79358 0.90601 0.11530 -0.11940 -0.09940 1.17440 0.81403 0.76359 0.33388 0.80489 0.91561 0.84442 -0.09983 -0.06984 0.10004 1.17439 0.81401 0.75362 0.56491 0.89597 0.85318 0.85855 0.06545 0.20196 0.19325 1.17442 0.81415 0.75748 0.52760 0.91510 0.83211 0.85189 0.11133 0.09858 0.14527 1.17442 0.81415 0.75645 0.53591 0.92195 0.84128 0.84048 0.12552 0.13456 0.08217 1.17466 0.81371 0.78636 0.32743 0.78369 0.88329 0.83376 0.22016 0.13542 0.17364 1.17437 0.81402 0.75435 0.53431 0.82457 0.92383 0.86922 0.21191 0.07808 0.17600 1.17436 0.81405 0.75291 0.53377 0.91039 0.91164 0.80120 0.03766 0.20239 0.22438 1.17437 0.81403 0.75217 0.53842 0.82073 0.92155 0.87761 0.20918 0.06351 0.18644 1.17437 0.81404 0.75440 0.53506 0.93362 0.88670 0.79885 0.10126 0.11846 0.22066 1.17442 0.81415 0.75575 0.52750 0.80756 0.91577 0.88066 0.18187 0.01459 0.13814 1.17441 0.81414 0.75542 0.52606 0.91808 0.88802 0.79847 0.07269 0.06031 0.21042 1.17442 0.81414 0.75547 0.52925 0.80994 0.91326 0.88064 0.21112 0.00999 0.11928 1.17442 0.81414 0.75589 0.53088 0.90648 0.90139 0.79640 -0.02383 0.16228 0.20084 1.17442 0.81418 0.75433 0.54084 0.80371 0.93648 0.86325 0.16542 0.14060 0.05690 1.17441 0.81418 0.75466 0.53528 0.93053 0.87858 0.79559 0.13424 0.04955 0.18285 0.50008 0.18977 0.51420 0.23542 0.51204 0.23150 0.51392 0.24504 0.51463 0.24782 0.51479 0.24826 0.51355 0.22370 0.51415 0.22447 0.51450 0.24012 0.51353 0.22920 0.51555 0.25548 0.51586 0.25763 0.51562 0.25629 0.51556 0.25501 0.51552 0.25495 0.51565 0.25494 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 O 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 H H H H H H H H H H H H H H H H -0.246665 -0.246644 -0.354441 0.057626 0.005808 -0.252320 0.390304 0.269350 0.210939 -0.398619 -0.465113 0.425614 0.418802 -0.375292 -0.227923 -0.226893 -0.132113 -0.360673 -0.362742 -0.358018 -0.337420 -0.210406 -0.218018 -0.217502 -0.218888 -0.250128 -0.249866 0.310142 0.250374 0.256465 0.241042 0.237554 0.236952 0.262758 0.261378 0.245389 0.257266 0.228965 0.226510 0.228085 0.229429 0.229528 0.229404 0.00000 -8.71379145e-01 2.28240330e+00 -4.17448821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2148 5.8013 -1.0610 6.2997 -124.6902 -161.3085 -153.8901 -8.4154 9.1973 6.6671 21.9394 -14.6789 -7.2605 -8.4154 9.1973 6.6671 -60.0579 83.7472 -19.5176 37.0183 4.9649 -33.1251 -15.4824 16.5748 -12.9226 -44.7110 -8188.3934 -3589.0832 -808.3035 -344.6884 181.0178 -202.3025 86.8743 149.3847 21.4438 -2159.0362 -1722.0747 -738.2979 95.3004 175.9856 -2.5498 0 -1140.6170758 6.001E-9 1.856E-5 16.3114194,-10.9134207,-5.3979988,-6.2566426,6.8379532,4.9568119 C01 [X(C22H16N4O1)] -0.8713791 2.2824033 -0.4174488 @ 0.000010096 -0.000069205 -0.000032275 -0.000004237 0.000052377 0.000040046 -0.000072821 -0.000040852 -0.000001158 0.000005252 -0.000024148 -0.000050667 0.000002284 0.000015082 0.000008379 0.000007901 -0.000044022 -0.000016977 0.000006402 0.000026631 0.000026906 0.000006662 -0.000004063 -0.000005828 0.000045139 0.000084165 0.000042716 -0.000017157 -0.000003958 -0.000001538 0.000001744 0.000009759 0.000020593 0.000005487 0.000014078 -0.000007720 0.000052510 0.000005081 0.000000337 -0.000017756 -0.000002309 -0.000011222 0.000005541 -0.000014338 -0.000009128 0.000005890 0.000012866 0.000014356 -0.000006482 -0.000004082 -0.000008782 0.000003559 -0.000002102 0.000000933 -0.000016254 0.000003503 -0.000010659 -0.000013052 -0.000002504 -0.000001075 -0.000020976 0.000001929 0.000006496 -0.000003607 0.000005274 -0.000003519 0.000001792 -0.000002354 -0.000004352 -0.000001625 -0.000009915 -0.000009183 0.000014591 -0.000014207 0.000002423 0.000008558 0.000002009 -0.000005428 -0.000013736 -0.000001254 0.000009623 0.000001748 0.000006536 0.000026088 0.000002487 -0.000005260 0.000003009 0.000001282 0.000003605 -0.000005376 0.000003019 0.000007536 0.000000008 -0.000001234 -0.000002799 0.000002531 -0.000000854 0.000002428 0.000000795 -0.000000217 0.000002531 -0.000001016 -0.000003058 -0.000005147 -0.000001569 -0.000002356 -0.000006867 -0.000003921 -0.000006894 0.000006137 0.000004483 0.000001952 0.000005124 -0.000007538 0.000002045 -0.000005027 -0.000001940 -0.000001048 -0.000003220 -0.000008611 0.000003099 0.000000509 0.000005851 0.000000689 0.000002930 -0.000009784 0.000003633 -0.000002456 0.000003696 336.26159999999976 AuxInfo=1/0/N:26,27,22,24,23,25,16,15,14,18,20,19,21,10,17,11,8,12,13,7,6,9,5,4,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,22.3,23.1,24.2,27.1/rA:43O1NNN2N1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s6;s7;s1s2s3;s7;s4s8;s3;s3;s8;s10;s14s15;s5s6;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s6;s10;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000293614 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.26159999999976 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,16,15,14,18,20,19,21,10,17,11,8,12,13,7,6,9,5,4,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,22.3,23.1,24.2,27.1/rA:43O1NNN2N1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s6;s7;s1s2s3;s7;s4s8;s3;s3;s8;s10;s14s15;s5s6;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s6;s10;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13453.inp" -scrdir="/scratch/" chk=000293614-Freq.chk nprocshared=4 mem=3GB #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 000293614 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000073 0.000021 0.030407 0.007537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.062718e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.2009503176 302 712 302 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 43 43 43 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 0 336.26159999999976 AuxInfo=1/0/N:26,27,22,24,23,25,16,15,14,18,20,19,21,10,17,11,8,12,13,7,6,9,5,4,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,22.3,23.1,24.2,27.1/rA:43O1NNN2N1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s6;s7;s1s2s3;s7;s4s8;s3;s3;s8;s10;s14s15;s5s6;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s6;s10;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316638 0.000000 2.364603 2.413776 0.000000 3.555735 1.398549 2.804129 0.000000 3.923514 3.518675 5.319299 4.115965 0.000000 2.706938 1.491830 3.755785 2.525196 2.688137 0.000000 4.155126 2.463518 4.816235 2.898532 3.514698 1.527948 0.000000 4.937892 2.777378 4.970873 2.466845 4.189960 2.519032 1.423523 0.000000 1.265635 1.426548 1.405708 2.445769 4.104023 2.479039 3.736374 4.193247 0.000000 5.057383 3.746423 6.016810 4.294158 4.189372 2.570762 1.407415 2.457813 4.869012 0.000000 4.621553 2.315618 4.090833 1.324185 4.324573 2.819904 2.477281 1.464292 3.624881 3.775963 0.000000 3.631562 2.916832 1.451239 2.782891 6.240786 4.350759 5.019799 4.855636 2.507417 6.227096 3.866923 0.000000 2.851095 3.712525 1.451187 4.139656 6.078918 4.921589 6.136819 6.370377 2.452178 7.297573 5.455903 2.490713 0.000000 6.321662 4.178034 6.285568 3.737574 5.282679 3.829338 2.454370 1.419305 5.580298 2.834523 2.526241 5.987965 7.709309 0.000000 6.410088 4.869537 7.133584 5.122991 5.281188 3.859318 2.441149 2.832216 6.097672 1.414757 4.293329 7.136429 8.483826 2.449342 0.000000 6.948027 5.041860 7.249171 4.899788 5.745973 4.348771 2.824679 2.451287 6.395114 2.453640 3.806982 7.035195 8.664281 1.410103 1.416432 0.000000 3.152039 2.459992 4.482105 3.230400 1.192669 1.495739 2.485300 3.294851 3.197504 3.317583 3.487249 5.307247 5.416788 4.511457 4.525777 5.012219 0.000000 4.807400 3.954984 2.479902 3.384891 7.044955 5.438197 6.012155 5.574898 3.665733 7.295926 4.347500 1.414782 3.075056 6.594243 8.092231 7.786907 6.229879 0.000000 4.002714 4.870843 2.483455 5.221484 7.465343 6.107560 7.225466 7.416814 3.643456 8.333417 6.494254 2.928232 1.416562 8.687215 9.473590 9.632317 6.749546 3.285478 0.000000 4.097585 3.212621 2.482913 3.212753 6.726840 4.407793 4.773009 4.649199 3.082286 5.786235 3.978256 1.415363 3.584386 5.607819 6.572387 6.497940 5.650330 2.451992 3.799694 0.000000 2.983465 4.211376 2.486347 4.703420 5.727322 5.215995 6.589833 6.911778 2.971150 7.743867 6.011553 3.725416 1.417274 8.304979 9.002376 9.248214 5.323524 4.161017 2.452063 4.885696 0.000000 6.046073 4.946459 3.769596 4.197591 8.149303 6.368558 6.669764 6.035266 4.870393 7.884848 4.853597 2.443737 4.398413 6.817461 8.488766 8.015864 7.282144 1.409886 4.349337 2.824894 5.542918 0.000000 4.963948 6.125943 3.775122 6.500883 8.380966 7.298336 8.508363 8.745230 4.825773 9.603046 7.798336 4.307607 2.448248 10.043253 10.790400 10.989739 7.788403 4.462812 1.411895 5.194619 2.825308 5.457205 0.000000 5.501416 4.371283 3.774634 4.050751 7.869386 5.510198 5.571167 5.180923 4.448721 6.506787 4.513181 2.446945 4.774393 5.855695 7.046605 6.759424 6.787124 2.827424 4.760167 1.412491 6.109599 2.445314 6.081099 0.000000 4.182185 5.614831 3.774612 6.093638 6.881821 6.568971 7.973924 8.320813 4.338292 9.093285 7.402264 4.881697 2.446151 9.713957 10.376419 10.653011 6.592518 5.141433 2.823210 6.029087 1.409654 6.447888 2.441300 7.181274 0.000000 6.341970 5.122816 4.280555 4.484909 8.521345 6.402978 6.477043 5.856776 5.192699 7.532947 4.928355 2.829809 5.108994 6.469343 8.008800 7.533478 7.530407 2.452456 4.994339 2.451111 6.389848 1.416128 6.199026 1.413689 7.366424 0.000000 5.045642 6.445396 4.285941 6.879013 8.135806 7.504636 8.844911 9.151721 5.113926 9.950068 8.201857 5.125248 2.834943 10.511762 11.206231 11.459618 7.729476 5.274370 2.452576 6.167041 2.453473 6.418604 1.413228 7.178707 1.414951 7.292776 0.000000 2.348639 2.101370 3.891383 3.383846 3.189287 1.103925 2.196303 3.412518 2.545919 2.771265 3.809627 4.614840 4.915784 4.620660 4.166206 4.918164 2.099609 5.860553 6.007575 4.538711 5.223645 6.823014 7.145459 5.726595 6.496738 6.770563 7.364449 0.000000 4.935498 4.128934 6.269125 4.949670 4.216954 2.793910 2.174535 3.450925 5.018578 1.096014 4.649856 6.656498 7.433113 3.930463 2.181752 3.447194 3.414979 7.836045 8.458278 6.220367 7.799939 8.524557 9.659526 7.064094 9.084883 8.182683 9.947856 2.592379 0.000000 5.559302 3.291749 4.704077 2.041143 5.123671 3.900546 3.473966 2.231204 4.482292 4.678791 1.094772 4.263956 6.008167 2.801182 4.968439 4.202579 4.425634 4.405056 6.971519 4.441019 6.575379 4.690447 8.251380 4.709094 7.921744 4.833732 8.678461 4.901917 5.624634 0.000000 7.053754 4.798755 6.706784 4.061125 6.020181 4.696517 3.446806 2.179488 6.183653 3.930628 2.758654 6.237402 8.123852 1.096163 3.445157 2.180222 5.317446 6.624568 9.051680 5.901991 8.754842 6.675577 10.408102 5.944172 10.151244 6.343568 10.912233 5.559151 5.026594 2.586704 0.000000 7.201453 5.848498 8.082350 6.192201 6.014931 4.743812 3.432505 3.927171 7.005035 2.177702 5.388009 8.112982 9.403756 3.440567 1.094957 2.180943 5.338760 9.116006 10.368447 7.474021 9.910569 9.494958 11.670768 7.924491 11.262584 8.944208 12.086077 4.886108 2.510081 6.050019 4.349390 0.000000 8.037843 6.102622 8.263530 5.864378 6.728438 5.443355 3.919795 3.444020 7.461105 3.444370 4.696686 7.955693 9.691910 2.175360 2.179686 1.095155 6.060780 8.632969 10.625383 7.358512 10.304912 8.737309 11.996828 7.468735 11.712283 8.180535 12.501050 5.998756 4.349925 4.915980 2.512145 2.509561 0.000000 4.949618 4.295855 2.691608 3.703048 6.993740 5.776865 6.497125 6.068771 3.893342 7.842301 4.741438 2.172299 2.923209 7.151132 8.697824 8.395354 6.330280 1.094356 3.240563 3.439060 3.714240 2.183079 4.199311 3.921670 4.577734 3.448420 4.789333 6.248912 8.360307 4.742882 7.162871 9.745487 9.264644 0.000000 4.438804 4.997277 2.705345 5.266113 7.951993 6.268056 7.214719 7.332842 3.923359 8.279380 6.448213 2.637427 2.179458 8.510136 9.329504 9.434758 7.115081 3.008433 1.094315 3.197980 3.443520 3.803131 2.178326 3.968250 3.917501 4.230376 3.443785 6.160946 8.455771 6.886863 8.834201 10.209314 10.380187 3.282801 0.000000 3.659013 3.030734 2.702141 3.445566 6.437741 3.951767 4.336594 4.510254 2.876327 5.179094 4.155295 2.177516 3.811154 5.490605 6.043917 6.183446 5.304126 3.442374 4.105170 1.095705 5.039500 3.920437 5.476644 2.182682 6.200832 3.445898 6.394216 3.858458 5.473888 4.826959 5.967455 6.863614 7.081033 4.339187 3.570069 0.000000 2.659956 3.790526 2.711883 4.317491 4.752759 4.625980 6.041646 6.400775 2.741318 7.194369 5.559560 4.047088 2.181039 7.806672 8.463302 8.728759 4.484277 4.542720 3.443752 5.193242 1.093737 5.952512 3.919026 6.463809 2.175034 6.789578 3.443577 4.727576 7.247799 6.160711 8.289592 9.369568 9.792669 4.079626 4.348071 5.282729 0.000000 6.963288 5.851324 4.647985 4.973887 8.881852 7.282781 7.563222 6.817130 5.788796 8.809240 5.554714 3.434516 5.111583 7.524916 9.357891 8.781890 8.092625 2.170642 4.991586 3.920531 6.134540 1.095645 5.925917 3.439643 6.916713 2.181584 6.831214 7.803987 9.494455 5.214089 7.256663 10.381513 9.448824 2.510700 4.514192 5.016047 6.554760 0.000000 5.915825 7.031046 4.651469 7.369251 9.434658 8.221579 9.371553 9.581826 5.757025 10.435868 8.637250 4.960908 3.437307 10.835868 11.589627 11.773030 8.799596 5.017820 2.170406 5.692893 3.920923 5.801276 1.095641 6.406965 3.437480 6.458439 2.180216 8.030901 10.491895 9.052197 11.171148 12.453367 12.755528 4.836738 2.499427 5.998781 5.014636 6.195863 0.000000 6.107090 4.974821 4.653961 4.758727 8.426022 5.913212 5.777241 5.434928 5.150576 6.514174 5.027481 3.437813 5.676161 5.923196 6.917888 6.652466 7.292341 3.923078 5.612365 2.173626 7.023755 3.440440 6.914916 1.095681 8.095941 2.180062 8.058739 6.039290 7.053046 5.253876 6.032684 7.698408 7.272560 5.017320 4.752568 2.508947 7.364463 4.348503 7.170300 0.000000 4.721845 6.226720 4.651749 6.721709 6.949701 7.044123 8.495863 8.884817 5.020924 9.591191 7.993266 5.831698 3.435292 10.288817 10.898304 11.210318 6.844050 6.063999 3.918658 7.007280 2.167877 7.391823 3.436554 8.187867 1.095468 8.360895 2.180825 6.984425 9.537515 8.511713 10.742898 11.768021 12.277480 5.411802 5.012941 7.146478 2.495029 7.811320 4.347215 9.110455 0.000000 7.415328 6.115908 5.375952 5.403130 9.483303 7.337363 7.261656 6.537828 6.266399 8.246053 5.673674 3.925243 6.173035 6.961429 8.576113 7.990831 8.488005 3.444425 5.965416 3.444105 7.454015 2.183143 7.101310 2.181273 8.387249 1.095436 8.240713 7.722828 8.945549 5.445726 6.711360 9.475410 8.521382 4.354464 5.141930 4.352236 7.867571 2.515671 7.255526 2.514753 9.386097 0.000000 6.037733 7.521290 5.381192 7.955180 9.043264 8.545146 9.909951 10.233996 6.183449 10.999000 9.276965 6.190920 3.930211 11.598581 12.271470 12.544195 8.705565 6.262756 3.445472 7.216057 3.445416 7.345241 2.181876 8.182234 2.183029 8.243847 1.095269 8.375677 10.961048 9.735003 11.995280 13.139337 13.589093 5.727616 4.349267 7.441688 4.347567 7.675437 2.516897 9.049830 2.516678 9.150896 0.000000 C22H16N4O 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 0 336.26159999999976 AuxInfo=1/0/N:26,27,22,24,23,25,16,15,14,18,20,19,21,10,17,11,8,12,13,7,6,9,5,4,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,22.3,23.1,24.2,27.1/rA:43O1NNN2N1CC3C3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s6;s7;s1s2s3;s7;s4s8;s3;s3;s8;s10;s14s15;s5s6;s12;s13;s12;s13;s18;s19;s20;s21;s22s24;s23s25;s6;s10;s11;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3316703 0.1345182 0.1051272 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= 18915 NPrTT= 98518 LenC2= 16114 LenP2D= 50488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.48D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1140.17590857045 -1139.78338796827 0.392520602174 -1140.38559570695 -0.602207738681 -1140.58424019128 -0.198644484327 -1140.59490554271 -0.010665351430 -1140.61440832246 -0.019502779753 -1140.61650797611 -0.002099653646 -1140.61670734092 -0.000199364813 -1140.61676540605 -0.000058065132 -1140.61677572872 -0.000010322670 -1140.61707037023 -0.000294641504 -1140.61708203352 -0.000011663288 -1140.61707516283 0.000006870683 -1140.61708324972 -0.000008086885 -1140.61708359419 -0.000000344473 -1140.61708360415 -0.000000009954 -1140.61708360473 -0.000000000583 -1140.61708360488 -0.000000000148 -1140.61708360491 -0.000000000028 -1140.61708360 19 1.134874658547e+03 -7.185277386040e+03 2.643584693571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 402653184 MDV= 402464963 LenX= 402464963 LenY= 402373318 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652448 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= 740000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 8.71D+02 1.46D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.70D+02 2.93D+00. 129 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.25D+00 8.14D-02. 129 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.03D-03 3.45D-03. 111 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.83D-07 5.03D-05. 19 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.22D-11 4.73D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 6.04D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 649 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.131 -30.683 275.259 18.771 4.740 179.157 638.384 -75.013 561.374 53.019 26.456 385.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9452.300S 2018-04-23T18:02:49.000+02:00 -18.75025 -14.08573 -14.05759 -14.05373 -14.02068 -10.04150 -10.00385 -9.95832 -9.95523 -9.95285 -9.95166 -9.95007 -9.94478 -9.93483 -9.93444 -9.93333 -9.93224 -9.91684 -9.91588 -9.91559 -9.91422 -9.91319 -9.90823 -9.90760 -9.90687 -9.90591 -9.90512 -0.99298 -0.94332 -0.88386 -0.84235 -0.81271 -0.80356 -0.78412 -0.77059 -0.74202 -0.70964 -0.69174 -0.68759 -0.68074 -0.67512 -0.65755 -0.61562 -0.59065 -0.58062 -0.57011 -0.55671 -0.55075 -0.54269 -0.52229 -0.50857 -0.49904 -0.48630 -0.47402 -0.45637 -0.45042 -0.44153 -0.43490 -0.42097 -0.41899 -0.40583 -0.40403 -0.40063 -0.39409 -0.39314 -0.38670 -0.38169 -0.37619 -0.36895 -0.36463 -0.35028 -0.34043 -0.33438 -0.33120 -0.32980 -0.32409 -0.31805 -0.31371 -0.30844 -0.30705 -0.30575 -0.29471 -0.27190 -0.26902 -0.25556 -0.25171 -0.23863 -0.23445 -0.22887 -0.22419 -0.21015 -0.19084 -0.10304 -0.06863 -0.05566 -0.05126 -0.04852 -0.03386 -0.02456 -0.01813 -0.01016 0.00353 0.06305 0.07521 0.08179 0.08383 0.08535 0.08877 0.09339 0.10170 0.10915 0.11318 0.11724 0.12051 0.12454 0.13047 0.13292 0.13503 0.13679 0.14062 0.14388 0.14813 0.15168 0.15862 0.16379 0.17788 0.18559 0.18773 0.19407 0.19528 0.20352 0.20966 0.21232 0.22275 0.22486 0.22888 0.23614 0.24473 0.24933 0.25372 0.26119 0.26336 0.26493 0.27189 0.27814 0.27966 0.28213 0.28845 0.29437 0.30681 0.31277 0.31506 0.32140 0.32560 0.33011 0.33640 0.33751 0.34333 0.34352 0.34706 0.34953 0.35409 0.35730 0.36007 0.36155 0.36675 0.36945 0.37117 0.37777 0.38589 0.38795 0.39051 0.39638 0.39880 0.40115 0.40625 0.42027 0.42179 0.42369 0.42755 0.42907 0.43862 0.44098 0.44602 0.45075 0.45696 0.46554 0.46989 0.47997 0.48433 0.48812 0.49676 0.49741 0.50120 0.52035 0.52933 0.53128 0.54666 0.55243 0.56547 0.57766 0.58636 0.58901 0.59797 0.60882 0.61179 0.61260 0.62149 0.62964 0.63789 0.64389 0.64618 0.65514 0.66202 0.66951 0.67357 0.68911 0.69237 0.70912 0.71417 0.72887 0.73764 0.74244 0.76747 0.76940 0.78398 0.81604 0.83555 0.85273 0.86635 0.87608 0.89505 0.90416 0.90982 0.91679 0.92431 0.93739 0.94466 0.95620 0.96166 0.96373 0.97170 0.98380 0.99047 1.00540 1.01303 1.02603 1.04220 1.05226 1.05631 1.08040 1.10580 1.11223 1.11858 1.13071 1.15622 1.17039 1.17325 1.19410 1.20481 1.21775 1.24453 1.27401 1.27716 1.30025 1.32118 1.35107 1.37977 1.45596 1.47841 1.49346 1.50979 1.54349 1.58007 1.74276 22.26864 22.30490 22.35170 22.42435 22.48395 22.53762 22.54701 22.55030 22.55417 22.55834 22.56504 22.58497 22.61701 22.62827 22.63561 22.66237 22.66737 22.66846 22.68654 22.76092 22.76562 22.77184 31.45984 31.48870 31.50259 31.57484 41.56857 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 O 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 H H H H H H H H H H H H H H H H -0.246666 -0.246627 -0.354500 0.057612 0.005828 -0.252369 0.390365 0.269327 0.210955 -0.398650 -0.465049 0.425610 0.418831 -0.375280 -0.227931 -0.226917 -0.132127 -0.360574 -0.362729 -0.358060 -0.337418 -0.210430 -0.218027 -0.217531 -0.218875 -0.250115 -0.249874 0.310134 0.250387 0.256457 0.241031 0.237556 0.236961 0.262730 0.261364 0.245406 0.257267 0.228975 0.226511 0.228091 0.229425 0.229520 0.229407 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 O 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 -0.246666 -0.246627 -0.354500 0.057612 0.005828 0.057765 0.390365 0.269327 0.210955 -0.148263 -0.208592 0.425610 0.418831 -0.134249 0.009624 0.010043 -0.132127 -0.097844 -0.101366 -0.112653 -0.080150 0.018545 0.008485 0.010559 0.010550 -0.020595 -0.020467 0.00000 -8.36303206e-01 2.28183525e+00 -4.86067802e-01 3.69130998e+02 -3.06826594e+01 2.75259458e+02 1.87705639e+01 4.74029550e+00 1.79157320e+02 -5.4418 0.0002 0.0008 0.0011 3.5881 7.4470 21.8083 25.4251 32.5299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7376 25.2976 32.4836 47.9124 61.2517 67.3051 69.0049 86.1403 96.1733 124.4954 152.0884 187.9648 199.7936 238.3749 239.7822 253.2693 293.6959 302.8036 343.1248 360.2279 394.8227 404.6235 407.4918 422.6559 434.8868 451.8548 497.1738 504.8220 520.2879 529.8272 566.6239 595.9930 607.6515 612.7369 615.6396 635.6282 651.1989 687.2101 693.3054 694.2936 698.8905 747.5861 755.7152 763.5243 769.2799 778.8057 796.6186 835.5305 840.9750 859.4773 870.4687 883.3188 898.8639 907.5215 911.6129 927.4299 935.6994 960.0036 968.1046 970.7661 987.4746 988.9825 989.4446 990.7572 995.3713 1022.4144 1027.6096 1030.6234 1066.3622 1080.9864 1087.0199 1092.7223 1123.9514 1171.2046 1172.5275 1177.3286 1181.8464 1185.5340 1189.9165 1208.8155 1228.9956 1246.6178 1265.6656 1284.2677 1297.8647 1315.7971 1325.0480 1337.3743 1344.6302 1376.8165 1387.3442 1394.6342 1439.7225 1440.6617 1445.5830 1479.6411 1481.7631 1483.0313 1534.0910 1576.0234 1593.3628 1596.1895 1597.6161 1605.2357 1612.9725 1615.8573 2185.1887 3042.5034 3127.5871 3129.5806 3130.4040 3135.1699 3135.5434 3139.5964 3147.5122 3150.2569 3151.2290 3154.1777 3158.4156 3163.3784 3169.6673 3170.0620 3173.5631 6.3147 5.9223 3.9336 5.7625 4.5325 5.5939 4.9274 6.3203 8.8111 6.7671 6.6600 5.0082 6.3520 4.6978 7.3355 4.6772 6.3796 5.4027 6.3570 5.6551 4.4705 2.8511 2.8501 6.4864 5.7362 6.8221 4.1444 5.2665 3.9988 5.6835 5.9982 4.7507 5.8420 6.5654 6.4381 6.2915 6.4993 5.6013 2.0520 2.3796 5.3802 3.1613 1.9824 1.7316 1.4251 4.7979 4.6042 1.2603 1.2535 1.4374 3.1620 2.9623 1.9265 1.5586 1.5378 4.6290 4.5312 1.4583 1.3844 1.3844 2.6071 5.4914 1.8806 1.3311 1.3469 2.4103 2.0507 2.2856 2.7599 1.7445 2.5723 2.1898 1.8178 1.0516 1.0490 1.0646 1.1511 1.6058 1.1668 2.9475 2.6189 2.0899 4.1878 1.8748 1.8342 1.3797 1.3476 2.0058 1.7728 7.6888 9.7755 5.8964 2.3223 2.4518 2.3467 2.3638 2.2788 2.7794 7.3044 9.4001 6.8236 6.7945 6.7136 6.1317 6.6708 6.5515 12.5797 1.0837 1.0848 1.0849 1.0866 1.0884 1.0901 1.0889 1.0934 1.0936 1.0924 1.0932 1.0963 1.0966 1.1005 1.1012 1.1004 0.0018 0.0022 0.0024 0.0078 0.0100 0.0149 0.0138 0.0276 0.0480 0.0618 0.0908 0.1043 0.1494 0.1573 0.2485 0.1768 0.3242 0.2919 0.4410 0.4324 0.4106 0.2750 0.2788 0.6827 0.6392 0.8207 0.6036 0.7908 0.6378 0.9400 1.1346 0.9942 1.2709 1.4523 1.4377 1.4976 1.6238 1.5585 0.5811 0.6758 1.5483 1.0410 0.6670 0.5948 0.4969 1.7146 1.7215 0.5184 0.5223 0.6256 1.4116 1.3618 0.9171 0.7563 0.7530 2.3459 2.3374 0.7919 0.7645 0.7687 1.4978 3.1646 1.0848 0.7698 0.7862 1.4845 1.2759 1.4303 1.8490 1.2011 1.7908 1.5406 1.3530 0.8499 0.8497 0.8694 0.9473 1.3297 0.9734 2.5376 2.3306 1.9136 3.9525 1.8218 1.8203 1.4074 1.3941 2.1137 1.8885 8.5874 11.0856 6.7571 2.8361 2.9982 2.8893 3.0491 2.9479 3.6017 10.1283 13.7565 10.2069 10.1994 10.0960 9.3091 10.2255 10.0785 35.3913 5.9103 6.2523 6.2603 6.2735 6.3032 6.3145 6.3240 6.3821 6.3943 6.3912 6.4079 6.4437 6.4655 6.5144 6.5200 6.5297 1.5967 0.8097 0.5720 1.7378 0.4479 0.4102 0.4534 2.1741 0.8917 2.8811 2.4859 0.6673 0.3809 1.0740 2.4402 3.9139 2.9355 0.1719 4.5804 6.1617 2.1556 1.7861 0.2695 1.6197 2.5161 6.1418 4.3052 5.2645 12.2831 5.4046 1.1634 8.3446 46.5473 5.5295 2.4369 8.7860 11.5756 4.4652 40.0060 26.4954 42.3037 35.6141 41.0068 69.5268 43.3407 32.0755 25.9471 0.7817 0.8674 47.5223 31.5153 40.3698 7.3655 1.7694 0.3402 44.9782 1.1531 1.7060 0.1929 0.0739 0.3214 0.5450 0.1627 0.1110 0.0436 4.6795 11.3856 0.5625 13.2246 37.0461 85.9715 26.5047 1.2558 0.1281 0.0905 0.6281 2.6123 9.0746 0.8923 19.5427 18.3510 97.8323 66.1457 257.2979 308.0101 21.3081 1.9451 471.9504 69.9222 9.1158 0.7644 3.1520 8.6243 22.0217 5.5556 66.8437 78.9795 11.3904 38.9053 220.7705 46.4265 0.9930 11.4342 41.2861 1.3337 30.6706 0.1301 1.5553 2.3964 1.8426 2.7257 3.7364 0.8824 8.7567 24.8765 8.8291 16.0246 31.5946 20.7743 22.2865 26.9124 11.9110 8.0805 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 -0.12 0.00 0.05 -0.07 0.00 0.03 -0.05 0.01 0.02 -0.05 0.12 -0.06 -0.20 0.00 0.05 -0.08 -0.03 0.01 0.02 -0.01 -0.02 0.06 -0.01 0.05 -0.09 -0.06 0.00 0.07 0.02 -0.01 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