Gaussian 09 GINC-KIMIK2074 CBGUSER 000266950 EM64L-G09RevD.01 3-Mar-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 348.22769999999974 0 1 AuxInfo=1/0/N:22,20,21,10,17,18,9,25,26,23,24,13,14,27,19,11,12,15,16,7,5,6,8,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1,26.1/rA:45OO1O1O1NN2NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s9;s9;s5s11;s1s10;s12;s2s6s11;s5s6s7;s14;s14;s1;s17;s18;s20s21;s19;s19;s23;s24;s8s25s26;s9;s9;s10;s10;s13;s13;s5;s17;s18;s20;s21;s22;s23;s24;s7;s7;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5297.inp" -scrdir="/scratch/" chk=000266950.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 000266950 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 13 19 15 8 8 12 16 34 15 16 16 42 43 27 10 11 28 29 13 30 31 12 15 14 32 33 17 18 20 35 21 36 23 24 22 37 22 38 39 25 40 26 41 27 44 27 45 1.471 1.358 1.2094 1.2227 1.2223 1.4172 1.4243 1.0183 1.4331 1.3184 1.4165 1.0129 1.0233 1.4645 1.5354 1.4981 1.109 1.1156 1.525 1.1106 1.1101 1.3599 1.4928 1.4837 1.1026 1.1029 1.4021 1.4024 1.3976 1.09 1.3973 1.0902 1.4077 1.4184 1.3989 1.09 1.3991 1.09 1.0901 1.3909 1.086 1.3822 1.0892 1.4061 1.0971 1.4135 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 12 12 16 15 16 16 42 3 3 4 10 10 10 11 11 28 9 9 9 13 13 30 9 9 12 5 5 11 1 1 1 10 10 32 12 12 17 2 2 6 5 5 6 14 14 20 14 14 21 1 1 23 17 17 22 18 18 22 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 8 8 25 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 19 16 34 34 16 42 43 43 4 27 27 11 28 29 28 29 29 13 30 31 30 31 31 12 15 15 11 14 14 10 32 33 32 33 33 17 18 18 6 11 11 6 7 7 20 35 35 21 36 36 23 24 24 22 37 37 22 38 38 21 39 39 25 40 40 26 41 41 27 44 44 27 45 45 25 26 26 118.967 118.0655 119.4417 121.9524 121.5244 116.6809 113.5739 111.644 124.3305 117.7923 117.8771 110.6883 110.4649 109.7872 110.7096 108.8665 106.2111 110.8926 110.1202 110.5284 109.9974 109.65 105.5177 122.9686 116.1925 120.8384 120.5938 114.3518 125.0537 102.2982 108.0304 108.5785 113.32 112.9869 111.0537 119.884 119.6853 120.4301 119.8471 124.3901 115.7598 123.1141 115.624 121.1771 119.5912 120.1692 120.2387 119.5923 120.1362 120.2708 125.455 112.8881 121.6563 120.1338 119.8654 120.0005 120.1332 119.8693 119.9974 120.1194 119.9408 119.9397 118.7296 121.4782 119.7918 119.0019 119.1866 121.8113 120.0022 120.6263 119.3714 119.7194 121.0713 119.2093 119.6643 119.4459 120.8898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 13 13 16 16 34 34 12 12 34 34 16 16 15 15 42 42 43 43 3 3 4 4 11 11 11 28 28 28 29 29 29 10 10 28 28 29 29 9 9 9 30 30 30 31 31 31 9 9 15 15 9 9 12 12 5 5 11 11 12 12 18 18 12 12 17 17 14 14 35 35 14 14 36 36 1 1 24 24 1 1 23 23 17 17 37 37 18 18 38 38 19 19 40 40 19 19 41 41 23 23 44 44 24 24 45 45 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 19 19 12 12 12 12 16 16 16 16 15 15 16 16 16 16 16 16 27 27 27 27 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 32 33 23 24 11 14 11 14 6 7 6 7 2 11 5 7 5 6 5 6 25 26 25 26 13 30 31 13 30 31 13 30 31 12 15 12 15 12 15 1 32 33 1 32 33 1 32 33 5 14 5 14 2 6 2 6 17 18 17 18 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 25 40 25 40 26 41 26 41 21 39 21 39 20 39 20 39 27 44 27 44 27 45 27 45 8 26 8 26 8 25 8 25 -178.452 61.743 -58.7861 -0.3788 179.9053 1.3329 -178.9686 173.0691 -7.2324 -2.703 173.9803 -174.2197 2.4636 177.3391 -3.2635 3.7718 -172.7326 47.7415 -135.5054 179.7821 -3.4648 -0.1152 179.9244 -179.9966 0.0431 -173.7041 -51.7205 64.4741 63.3123 -174.7041 -58.5095 -53.4918 68.4917 -175.3136 -87.1671 92.5897 35.6745 -144.5687 152.0722 -28.171 -164.0929 -48.0559 79.3755 73.8519 -170.1112 -42.6797 -41.7585 74.2784 -158.2902 178.6316 -1.0328 -1.1142 179.2213 1.565 -177.8017 -178.6727 1.9607 -86.3974 93.8664 93.2856 -86.4507 -179.7399 -0.0813 -0.0057 179.6529 179.7862 0.1069 0.0514 -179.6278 -0.0496 179.7547 -179.7079 0.0963 -0.0421 -179.919 179.6367 -0.2402 -179.5414 0.7024 0.1512 -179.605 179.5683 -0.6278 -0.1599 179.644 0.059 179.92 -179.745 0.116 -0.0128 -179.8738 179.8639 0.0029 0.0823 -179.9541 179.8427 -0.1937 -0.065 179.9504 -179.8636 0.1519 179.7326 -0.3077 -0.2315 179.7282 -179.7418 0.2984 0.2431 -179.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 14996 LenP2D= 46240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.38D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00216 0.00315 0.00462 0.00572 0.00782 0.00839 0.01122 0.01350 0.01476 0.01567 0.01634 0.01670 0.01805 0.01911 0.01928 0.01981 0.02042 0.02044 0.02062 0.02100 0.02102 0.02103 0.02107 0.02109 0.02114 0.02115 0.02121 0.02137 0.02172 0.02181 0.02278 0.02489 0.03571 0.03769 0.04389 0.04877 0.05441 0.05459 0.05701 0.06003 0.08000 0.09128 0.09205 0.11121 0.11532 0.12659 0.13440 0.15798 0.15845 0.15985 0.15996 0.15999 0.16000 0.16001 0.16008 0.16019 0.16047 0.16074 0.16089 0.21442 0.21989 0.22002 0.22014 0.22205 0.22494 0.22898 0.23007 0.23464 0.23806 0.24149 0.24523 0.24807 0.24997 0.25009 0.25033 0.25041 0.25182 0.25418 0.25855 0.27376 0.28947 0.29891 0.30554 0.32046 0.32255 0.32563 0.32633 0.32911 0.33162 0.33335 0.33382 0.33982 0.34027 0.34212 0.34761 0.34801 0.34809 0.34813 0.34825 0.34913 0.35123 0.35532 0.36413 0.38120 0.40170 0.41193 0.41662 0.41805 0.42109 0.42296 0.43720 0.43950 0.44270 0.44660 0.45115 0.45421 0.45774 0.45862 0.45901 0.46855 0.48161 0.49183 0.52108 0.54517 0.59464 0.73157 0.94287 0.98676 RFO step: Lambda=-5.65684899D-09. 1 2 0.00053921 0.00000020 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.80323 2.62263 2.40158 2.44788 2.44719 2.67311 2.63637 1.93093 2.67721 2.50739 2.61116 1.92038 1.92285 2.78051 2.93937 2.86097 2.08642 2.09252 2.88787 2.08447 2.08962 2.61204 2.83417 2.82100 2.09758 2.09507 2.68684 2.68365 2.66915 2.07256 2.66732 2.07016 2.68917 2.68926 2.67210 2.06998 2.67344 2.06980 2.06985 2.65706 2.06532 2.64567 2.06650 2.66877 2.06591 2.67899 2.06521 2.07086 2.10487 2.05584 2.11874 2.09038 2.16169 2.02551 2.09290 2.15801 2.06356 2.06162 1.94312 1.91004 1.89012 1.94559 1.88120 1.89205 1.93439 1.90713 1.91984 1.90500 1.90720 1.88965 2.17494 2.02388 2.08361 2.07141 1.99244 2.21931 1.86584 1.90091 1.90730 1.94702 1.93532 1.90652 2.09596 2.11031 2.07629 2.11399 2.10751 2.06164 2.15302 2.04661 2.08350 2.10332 2.08869 2.09053 2.10199 2.08351 2.09740 2.17306 2.01185 2.09827 2.09650 2.09080 2.09584 2.09903 2.08912 2.09500 2.08919 2.09678 2.09721 2.08766 2.11193 2.08359 2.09758 2.06656 2.11905 2.08550 2.11847 2.07921 2.07830 2.12281 2.08208 2.08181 2.08232 2.11905 -3.12957 1.04757 -1.03395 0.00004 -3.13973 -0.00397 3.12948 3.04611 -0.10362 0.02524 -3.12698 -3.02151 0.10946 3.11239 -0.04012 -0.00114 -3.13189 0.10483 -3.04695 -3.12145 0.00996 -0.00173 3.14051 3.14091 -0.00003 -3.00892 -0.90894 1.16324 1.11562 -3.06759 -0.99541 -0.94373 1.15625 -3.05475 -1.83420 1.26537 0.30410 -2.87951 2.37843 -0.80517 -3.07335 -0.99696 1.13229 1.10859 -3.09821 -0.96896 -0.95487 1.12152 -3.03241 3.06105 -0.07122 -0.03719 3.11373 0.08851 -3.04220 -3.09276 0.05972 -0.95106 2.15232 2.18157 -0.99823 3.11542 -0.06502 0.01130 3.11404 -3.11477 0.00146 -0.01097 3.10527 -0.00539 3.12643 -3.10809 0.02373 0.00474 3.13687 -3.11129 0.02084 -3.13559 0.00888 0.00409 -3.13462 3.13577 -0.00724 -0.00408 3.13609 -0.00101 3.14145 -3.13280 0.00967 0.00134 -3.14113 -3.13076 0.00995 -0.00035 -3.14114 3.13841 -0.00238 0.00031 3.14136 -3.13982 0.00123 3.13877 -0.00348 -0.00360 3.13732 -3.13875 0.00350 0.00336 -3.13757 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00006 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00022 -0.00023 0.00016 0.00022 0.00013 0.00007 0.00016 0.00010 -0.00008 0.00019 -0.00011 0.00016 -0.00003 -0.00005 0.00004 -0.00024 -0.00051 -0.00025 0.00006 0.00032 0.00000 -0.00001 0.00006 0.00005 -0.00033 -0.00029 -0.00030 -0.00035 -0.00032 -0.00033 -0.00033 -0.00030 -0.00031 -0.00011 -0.00017 -0.00010 -0.00015 -0.00007 -0.00013 0.00009 0.00010 0.00006 0.00010 0.00012 0.00008 0.00010 0.00012 0.00008 -0.00020 -0.00014 -0.00014 -0.00008 0.00014 0.00016 0.00009 0.00010 0.00020 0.00011 0.00014 0.00005 -0.00007 -0.00004 0.00002 0.00005 0.00004 -0.00001 -0.00005 -0.00010 0.00002 0.00005 -0.00001 0.00002 0.00004 0.00001 0.00008 0.00005 0.00005 0.00004 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00001 -0.00004 0.00000 -0.00007 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 2.80323 2.62266 2.40159 2.44789 2.44720 2.67310 2.63641 1.93093 2.67726 2.50738 2.61117 1.92039 1.92286 2.78051 2.93939 2.86098 2.08642 2.09251 2.88786 2.08447 2.08963 2.61206 2.83411 2.82099 2.09759 2.09507 2.68683 2.68368 2.66915 2.07256 2.66732 2.07015 2.68917 2.68926 2.67210 2.06998 2.67344 2.06981 2.06985 2.65706 2.06531 2.64567 2.06650 2.66877 2.06592 2.67899 2.06521 2.07085 2.10487 2.05584 2.11874 2.09037 2.16172 2.02554 2.09287 2.15801 2.06357 2.06161 1.94310 1.91004 1.89009 1.94562 1.88122 1.89205 1.93440 1.90709 1.91987 1.90505 1.90716 1.88965 2.17493 2.02388 2.08362 2.07140 1.99243 2.21932 1.86586 1.90094 1.90731 1.94696 1.93533 1.90652 2.09600 2.11030 2.07626 2.11395 2.10754 2.06164 2.15301 2.04661 2.08352 2.10334 2.08872 2.09048 2.10200 2.08352 2.09738 2.17306 2.01184 2.09829 2.09651 2.09079 2.09585 2.09904 2.08910 2.09501 2.08917 2.09680 2.09722 2.08765 2.11194 2.08359 2.09756 2.06657 2.11905 2.08550 2.11848 2.07920 2.07831 2.12280 2.08208 2.08182 2.08233 2.11904 -3.12982 1.04735 -1.03419 0.00020 -3.13952 -0.00384 3.12955 3.04627 -0.10352 0.02516 -3.12679 -3.02162 0.10962 3.11236 -0.04017 -0.00110 -3.13213 0.10431 -3.04720 -3.12139 0.01028 -0.00173 3.14051 3.14096 0.00002 -3.00924 -0.90923 1.16294 1.11526 -3.06791 -0.99574 -0.94406 1.15595 -3.05507 -1.83431 1.26521 0.30401 -2.87966 2.37836 -0.80530 -3.07327 -0.99686 1.13235 1.10869 -3.09809 -0.96888 -0.95477 1.12164 -3.03234 3.06085 -0.07136 -0.03733 3.11365 0.08866 -3.04204 -3.09267 0.05982 -0.95086 2.15243 2.18171 -0.99819 3.11536 -0.06506 0.01132 3.11409 -3.11473 0.00145 -0.01102 3.10517 -0.00536 3.12648 -3.10809 0.02374 0.00477 3.13688 -3.11121 0.02090 -3.13555 0.00892 0.00408 -3.13463 3.13573 -0.00728 -0.00408 3.13610 -0.00106 3.14146 -3.13287 0.00965 0.00135 -3.14116 -3.13072 0.00995 -0.00034 -3.14113 3.13842 -0.00237 0.00031 3.14136 -3.13983 0.00122 3.13877 -0.00349 -0.00361 3.13732 -3.13875 0.00350 0.00337 -3.13756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002998 0.000539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213601e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 13 19 15 8 8 12 16 34 15 16 16 42 43 27 10 11 28 29 13 30 31 12 15 14 32 33 17 18 20 35 21 36 23 24 22 37 22 38 39 25 40 26 41 27 44 27 45 1.4834 1.3878 1.2709 1.2954 1.295 1.4145 1.3951 1.0218 1.4167 1.3269 1.3818 1.0162 1.0175 1.4714 1.5554 1.514 1.1041 1.1073 1.5282 1.1031 1.1058 1.3822 1.4998 1.4928 1.11 1.1087 1.4218 1.4201 1.4125 1.0968 1.4115 1.0955 1.423 1.4231 1.414 1.0954 1.4147 1.0953 1.0953 1.4061 1.0929 1.4 1.0935 1.4123 1.0932 1.4177 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 12 12 16 15 16 16 42 3 3 4 10 10 10 11 11 28 9 9 9 13 13 30 9 9 12 5 5 11 1 1 1 10 10 32 12 12 17 2 2 6 5 5 6 14 14 20 14 14 21 1 1 23 17 17 22 18 18 22 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 8 8 25 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 19 16 34 34 16 42 43 43 4 27 27 11 28 29 28 29 29 13 30 31 30 31 31 12 15 15 11 14 14 10 32 33 32 33 33 17 18 18 6 11 11 6 7 7 20 35 35 21 36 36 23 24 24 22 37 37 22 38 38 21 39 39 25 40 40 26 41 41 27 44 44 27 45 45 25 26 26 118.6514 120.5999 117.7909 121.3951 119.7701 123.8555 116.0532 119.9145 123.6448 118.2332 118.1219 111.3324 109.4371 108.2961 111.4744 107.7848 108.4063 110.8325 109.2707 109.999 109.1484 109.2743 108.2691 124.615 115.9599 119.3821 118.6829 114.1581 127.157 106.9048 108.9142 109.2803 111.556 110.8856 109.2355 120.0899 120.9119 118.9627 121.1225 120.7515 118.123 123.359 117.2623 119.376 120.5111 119.6732 119.7783 120.4352 119.3763 120.1724 124.5071 115.2708 120.222 120.1206 119.7942 120.0828 120.2654 119.6975 120.0348 119.7017 120.1368 120.1615 119.6141 121.0046 119.3811 120.1825 118.4051 121.4123 119.4904 121.3795 119.1301 119.0779 121.6279 119.2942 119.2792 119.3084 121.4124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 19 19 19 13 13 16 16 34 34 12 12 34 34 16 16 15 15 42 42 43 43 3 3 4 4 11 11 11 28 28 28 29 29 29 10 10 28 28 29 29 9 9 9 30 30 30 31 31 31 9 9 15 15 9 9 12 12 5 5 11 11 12 12 18 18 12 12 17 17 14 14 35 35 14 14 36 36 1 1 24 24 1 1 23 23 17 17 37 37 18 18 38 38 19 19 40 40 19 19 41 41 23 23 44 44 24 24 45 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 13 13 13 19 19 12 12 12 12 16 16 16 16 15 15 16 16 16 16 16 16 27 27 27 27 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 32 33 23 24 11 14 11 14 6 7 6 7 2 11 5 7 5 6 5 6 25 26 25 26 13 30 31 13 30 31 13 30 31 12 15 12 15 12 15 1 32 33 1 32 33 1 32 33 5 14 5 14 2 6 2 6 17 18 17 18 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 25 40 25 40 26 41 26 41 21 39 21 39 20 39 20 39 27 44 27 44 27 45 27 45 8 26 8 26 8 25 8 -179.3109 60.0214 -59.2411 0.0021 -179.8935 -0.2276 179.3058 174.5293 -5.9372 1.4461 -179.1627 -173.1195 6.2717 178.327 -2.2989 -0.0651 -179.4441 6.006 -174.5775 -178.8459 0.5706 -0.0992 179.938 179.9608 -0.0019 -172.3983 -52.0784 66.6489 63.9201 -175.7601 -57.0328 -54.0717 66.2482 -175.0245 -105.0922 72.5006 17.4237 -164.9835 136.2742 -46.133 -176.0901 -57.1218 64.8753 63.5173 -177.5144 -55.5173 -54.7098 64.2586 -173.7444 175.3854 -4.0805 -2.1308 178.4033 5.0715 -174.3051 -177.202 3.4215 -54.4915 123.319 124.9949 -57.1945 178.5005 -3.7256 0.6475 178.4213 -178.4631 0.0838 -0.6283 177.9186 -0.3087 179.131 -178.0803 1.3594 0.2714 179.7296 -178.2639 1.1943 -179.6563 0.5087 0.2345 -179.6005 179.6666 -0.4147 -0.2338 179.6849 -0.058 179.9921 -179.4961 0.554 0.0767 -179.9734 -179.3796 0.5703 -0.02 -179.974 179.8177 -0.1362 0.0176 179.9869 -179.8987 0.0706 179.8385 -0.1995 -0.2065 179.7555 -179.8374 0.2007 0.1926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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12.415401 13.053326 6.877200 6.512268 6.314357 6.829844 8.819114 8.423273 3.594416 5.662259 6.788195 7.974347 8.822880 9.311327 10.710109 10.614804 1.760523 0.000000 4.661859 8.714047 2.427690 3.970295 11.051570 10.690621 12.772531 2.684208 7.296386 6.517750 8.763337 9.744600 4.993172 9.774799 9.312057 11.425050 10.410155 9.508562 3.447530 10.757402 9.888009 10.509209 2.184705 3.926980 1.093232 3.447701 2.166276 7.222957 7.073881 6.924793 6.933039 4.751986 4.746468 11.810647 10.781867 9.242805 11.386854 9.904584 10.974521 2.511582 5.020254 13.436405 13.136765 0.000000 4.554664 9.332253 3.979540 2.433666 11.420500 10.957890 12.808667 2.692938 8.360156 6.961117 9.487642 10.362882 5.888223 10.534475 9.838435 11.643050 10.745388 10.821449 3.449231 11.209549 11.282099 11.471415 3.935787 2.181544 3.447652 1.092863 2.172611 8.553296 8.535612 7.017103 6.933890 6.117075 6.121886 12.163153 10.702592 10.893966 11.534888 11.676645 11.991442 5.028592 2.543078 13.416050 13.088740 4.332091 0.000000 0.3221974 0.0606883 0.0542338 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= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 14636 LenP2D= 44958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.63D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1252.44547995906 -1252.49403385916 -0.048553900092 -1245.67316382570 6.820870033454 -1252.65547300467 -6.982309178965 -1250.46243333339 2.193039671278 -1252.95656516675 -2.494131833359 -1253.00423050361 -0.047665336859 -1253.04033260329 -0.036102099681 -1253.04293430363 -0.002601700338 -1253.04320983523 -0.000275531603 -1253.04325680838 -0.000046973149 -1253.04326149552 -0.000004687142 -1253.04323750299 0.000023992527 -1253.04323278446 0.000004718536 -1253.04323489430 -0.000002109839 -1253.04324354412 -0.000008649822 -1253.04324428994 -0.000000745820 -1253.04324431286 -0.000000022919 -1253.04324431427 -0.000000001408 -1253.04324431426 0.000000000004 -1253.04324431438 -0.000000000115 -1253.04324431 21 1.248433875181e+03 -7.365772777115e+03 2.643235434427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. 3.63924026e+00 2.72597447e+00 7.25090520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011968466 -0.000874087 0.002174588 -0.039923013 -0.064972709 -0.029202698 -0.041159516 -0.020340006 -0.085682382 -0.045635090 0.022423812 0.083032759 -0.000572613 -0.023696828 -0.004186312 0.008966438 0.001466471 0.001547268 -0.014723174 -0.006960031 0.000280295 0.068980270 -0.001826950 0.001509071 -0.000945212 0.000731188 -0.011684053 0.002384621 -0.003751035 -0.000398668 -0.002212010 -0.015707178 -0.009231336 0.017087315 0.010149479 0.011954886 0.001491597 0.002253060 0.014062349 0.002972789 -0.011039193 -0.000584168 0.041103843 0.062175591 0.030905038 0.003583543 0.013150432 0.000382141 -0.001641740 -0.001723041 0.006744840 0.003658607 -0.001043273 -0.006269930 -0.006219743 0.003113683 0.011101569 -0.005643415 0.004764366 0.009265150 0.001647057 0.006866641 -0.009469861 -0.004084888 0.010984192 -0.000589459 0.005413762 -0.000795231 -0.001622760 0.001961164 -0.001031908 -0.002892814 -0.014774408 -0.001534340 -0.008158932 -0.016486607 0.002615616 0.008042307 0.013576231 -0.000393971 0.000711739 -0.001527619 0.000236054 0.002658200 0.001765427 0.002184670 0.005476900 -0.001543364 0.000895485 -0.003869901 -0.002248177 -0.000498272 -0.004910349 0.002788331 0.000977939 -0.004727290 0.002238613 -0.001873496 -0.003970598 0.002046038 0.001727944 -0.000160453 -0.000203769 -0.002462600 0.002867961 0.001818066 -0.001996558 -0.002406148 -0.001922648 0.001411899 0.002757246 0.000471405 0.002149403 -0.002997842 -0.001327415 0.003413914 -0.000163991 0.002537699 -0.000919423 -0.003647256 0.002221356 0.000317297 0.001326050 0.003918997 0.011066380 0.005586223 -0.002185257 -0.001716820 -0.005728793 0.000081708 0.000645016 0.002457734 0.000296338 -0.000563581 -0.002288317 0.085682382 0.017540345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.07350387174 -1253.07354679182 -0.000042920081 -1253.07354662126 0.000000170561 -1253.07354695815 -0.000000336885 -1253.07354707118 -0.000000113032 -1253.07354709188 -0.000000020705 -1253.07354709487 -0.000000002982 -1253.07354709529 -0.000000000419 -1253.07354709534 -0.000000000050 -1253.07354709535 -0.000000000012 -1253.07354710 10 1.247203578334e+03 -7.272795493846e+03 2.597669146649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811072 -18.784209 -18.783971 -18.719466 -14.196064 -14.076947 -14.044043 -13.989651 -10.039285 -9.990808 -9.988932 -9.983271 -9.965209 -9.963098 -9.952434 -9.939934 -9.937504 -9.937361 -9.936446 -9.936076 -9.935299 -9.932626 -9.929823 -9.928507 -9.925305 -9.910626 -9.902769 -1.092303 -0.988494 -0.955904 -0.936489 -0.920514 -0.865537 -0.819645 -0.809113 -0.807476 -0.756935 -0.738874 -0.720515 -0.706490 -0.705351 -0.695768 -0.655563 -0.624236 -0.605058 -0.603926 -0.580812 -0.576080 -0.564318 -0.550769 -0.532249 -0.531726 -0.517387 -0.501064 -0.482941 -0.478430 -0.474016 -0.470197 -0.453694 -0.452488 -0.446446 -0.439576 -0.436708 -0.419682 -0.418724 -0.414924 -0.406258 -0.403570 -0.400891 -0.390226 -0.382886 -0.381993 -0.359226 -0.352479 -0.351541 -0.344343 -0.340185 -0.334905 -0.331974 -0.327502 -0.323350 -0.309752 -0.305199 -0.294616 -0.292925 -0.260115 -0.256920 -0.256622 -0.248509 -0.242878 -0.224741 -0.223289 -0.223190 -0.217857 -0.206727 -0.188158 -0.122789 -0.086281 -0.070014 -0.059440 -0.049036 -0.040296 -0.031042 0.012897 0.036579 0.052276 0.061572 0.064451 0.066296 0.071097 0.081393 0.087735 0.087949 0.095757 0.106119 0.107970 0.112939 0.117674 0.121946 0.131855 0.137556 0.141065 0.147791 0.149526 0.150901 0.153429 0.156896 0.163399 0.167762 0.177657 0.178932 0.182620 0.187318 0.192214 0.198869 0.202143 0.208345 0.214912 0.224030 0.232284 0.233347 0.236111 0.246686 0.249985 0.254313 0.258174 0.261679 0.273305 0.278473 0.281060 0.286273 0.289472 0.293128 0.306065 0.310394 0.312490 0.317829 0.321153 0.326689 0.327738 0.329427 0.335181 0.338199 0.342161 0.349230 0.352695 0.359499 0.362747 0.364370 0.368960 0.370946 0.376012 0.379078 0.385713 0.387368 0.395268 0.398057 0.401540 0.407369 0.411935 0.413782 0.416939 0.423989 0.431116 0.437065 0.442806 0.451991 0.461086 0.471328 0.474838 0.478919 0.483402 0.486007 0.495630 0.525183 0.525746 0.530944 0.542210 0.545818 0.549672 0.552053 0.561206 0.569073 0.583498 0.592243 0.594943 0.599719 0.610498 0.615345 0.619381 0.629358 0.638359 0.654894 0.659476 0.683011 0.685693 0.695270 0.700872 0.707760 0.714606 0.720077 0.736627 0.744055 0.776497 0.805361 0.811247 0.820499 0.822235 0.829833 0.831558 0.856755 0.865414 0.867731 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85932 0.94675 0.90696 0.98591 1.28354 1.15825 0.17969 0.44874 0.34246 1.13252 0.85917 0.97180 0.86633 1.16489 1.16305 1.04471 0.36188 0.30898 0.37539 1.13276 0.85884 0.98965 0.93029 1.30744 1.04943 0.93095 0.42456 0.37725 0.22268 1.13276 0.85884 0.98985 0.93063 1.21355 1.04357 1.03017 0.37329 0.37411 0.27636 1.15909 0.83118 0.82294 0.73652 1.01012 0.97985 1.14458 0.21025 0.14085 0.42191 1.15967 0.83041 0.88060 0.71474 0.93414 1.09348 0.93009 0.01401 0.22607 0.24494 1.15904 0.83139 0.81812 0.72886 1.00161 0.99843 1.16072 0.24387 0.21652 0.46693 1.15966 0.83047 0.89397 0.64682 1.00465 0.96225 0.94199 0.17439 0.31028 0.05514 1.17422 0.81415 0.71692 0.71849 0.84696 0.94228 0.89520 0.08564 0.16081 0.15696 1.17426 0.81414 0.72429 0.63896 0.83452 0.95291 0.88254 0.04059 0.23259 0.13628 1.17435 0.81388 0.74580 0.47133 0.89059 0.89141 0.81007 -0.02980 -0.07398 0.20720 1.17437 0.81382 0.75586 0.39883 0.81853 0.93855 0.81330 -0.01236 -0.11886 0.18232 1.17443 0.81411 0.74725 0.63569 0.82038 0.95912 0.79898 0.06584 0.20324 0.10411 1.17433 0.81385 0.75065 0.46609 0.79754 0.89059 0.92055 0.22161 -0.11183 -0.21129 1.17450 0.81396 0.78450 0.30360 0.83667 0.89348 0.76773 0.10501 0.18507 0.17618 1.17440 0.81441 0.78222 0.16792 0.86536 0.85757 0.81596 0.02967 0.23043 0.13919 1.17439 0.81400 0.75042 0.55957 0.76712 0.91822 0.92529 0.25940 0.05617 0.18781 1.17440 0.81397 0.75327 0.56046 0.75835 0.92836 0.92104 0.23764 0.08558 0.16033 1.17449 0.81401 0.78298 0.29984 0.77980 0.78738 0.95516 -0.05877 0.18025 -0.08264 1.17442 0.81413 0.75547 0.53115 0.75540 0.91928 0.92822 0.22980 0.04656 0.06992 1.17442 0.81412 0.75535 0.53264 0.75485 0.91494 0.93400 0.23966 0.00041 0.11378 1.17443 0.81415 0.75673 0.53870 0.75274 0.94129 0.90485 0.23141 0.14407 -0.02489 1.17431 0.81416 0.74705 0.53457 0.92505 0.80299 0.91293 0.02513 0.27554 0.09862 1.17434 0.81410 0.74948 0.56103 0.91522 0.78454 0.92969 0.02568 0.23832 0.15133 1.17439 0.81401 0.75406 0.57585 0.92234 0.73945 0.94799 0.09803 0.20893 0.12591 1.17439 0.81407 0.75699 0.54851 0.93883 0.74293 0.92964 0.10654 0.21643 0.10658 1.17435 0.81405 0.76496 0.35872 0.77430 0.86573 0.94680 -0.07105 0.21973 -0.22265 0.51584 0.26536 0.50672 0.26883 0.50914 0.21635 0.51181 0.26885 0.51493 0.27177 0.51331 0.25795 0.49175 0.18748 0.51505 0.22861 0.51443 0.22190 0.51512 0.24944 0.51502 0.24773 0.51482 0.24602 0.51496 0.22393 0.51000 0.22662 0.49296 0.19464 0.48259 0.15980 0.50672 0.20990 0.50682 0.20637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.243963 -0.248712 -0.223847 -0.223114 -0.457295 -0.028148 -0.625494 0.020369 -0.511621 -0.431072 0.099137 0.235632 -0.323149 0.287894 -0.040702 0.122850 -0.412382 -0.393415 0.367498 -0.224363 -0.234169 -0.233487 -0.310333 -0.343740 -0.360964 -0.334920 0.375060 0.218807 0.224453 0.274510 0.219337 0.213307 0.228734 0.320773 0.256334 0.263663 0.235434 0.237253 0.239155 0.261110 0.263372 0.312396 0.357613 0.283383 0.286815 0.00000 5.00973389e+00 3.28563925e+00 5.53187842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.7335 8.3513 1.4061 15.2925 -188.9260 -165.1373 -144.6849 11.3687 14.0436 -4.0751 -22.6766 1.1121 21.5645 11.3687 14.0436 -4.0751 1180.9083 182.7953 0.0400 5.0820 134.7519 156.8818 37.4492 25.5577 8.3178 -7.4370 -24026.7182 -3689.7252 -913.0585 -2527.8087 504.6458 -1085.8891 132.8794 -141.1462 154.1577 -3998.5094 -3259.3327 -740.5512 -43.7996 32.5614 -431.0213 0 -1253.0735471 3.255E-9 7.023E-6 -16.8595032,0.8268165,16.0326867,8.4523146,10.4411059,-3.0297577 C01 [X(C19H18N4O4)] 5.0097339 3.2856392 0.5531878 @ 0.000012517 -0.000003635 0.000005211 -0.000002919 -0.000010376 0.000000336 -0.000003541 0.000003325 -0.000002172 0.000000656 0.000004568 0.000000822 -0.000011032 0.000013621 0.000010113 0.000011359 -0.000002829 0.000015920 -0.000017861 0.000002281 0.000010691 0.000005640 -0.000004689 0.000004851 0.000002960 0.000004372 -0.000007837 -0.000006911 0.000000854 -0.000001801 0.000010168 -0.000016643 0.000005649 0.000001854 0.000003917 -0.000007737 -0.000005536 0.000002540 0.000006724 0.000002687 -0.000010675 0.000016274 -0.000019820 0.000026487 -0.000010148 0.000015255 -0.000018458 -0.000026213 -0.000002931 -0.000004755 -0.000012427 -0.000000998 0.000004507 -0.000007563 -0.000019838 -0.000001245 -0.000005813 0.000000810 0.000001202 -0.000000475 0.000000721 -0.000004956 -0.000002970 -0.000000968 0.000005234 -0.000000520 0.000003753 0.000000497 -0.000001037 0.000002085 0.000002536 0.000008119 0.000006005 0.000001278 0.000004167 0.000007363 0.000003509 0.000000124 -0.000011166 0.000002699 -0.000002091 -0.000003385 -0.000003330 -0.000000699 -0.000000883 -0.000000062 0.000005197 0.000003376 -0.000001704 0.000000621 -0.000002362 -0.000000456 0.000001563 0.000005647 0.000001311 -0.000001862 0.000000605 -0.000000179 0.000001553 0.000000078 -0.000002259 -0.000002947 0.000002188 0.000003868 0.000000865 0.000002514 0.000001316 -0.000002151 0.000003151 -0.000000833 -0.000001602 0.000000301 -0.000002274 -0.000003037 0.000001172 -0.000001071 -0.000003330 -0.000001555 -0.000000390 0.000001307 -0.000000055 0.000001669 0.000000424 0.000007007 -0.000001395 0.000001270 0.000005642 -0.000001138 0.000000031 -0.000002897 0.000000145 0.000000048 -0.000000857 0.000001618 0.000002552 348.22769999999974 AuxInfo=1/0/N:22,20,21,10,17,18,9,25,26,23,24,13,14,27,19,11,12,15,16,7,5,6,8,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1,26.1/rA:45OO1O1O1NN2NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s9;s9;s5s11;s1s10;s12;s2s6s11;s5s6s7;s14;s14;s1;s17;s18;s20s21;s19;s19;s23;s24;s8s25s26;s9;s9;s10;s10;s13;s13;s5;s17;s18;s20;s21;s22;s23;s24;s7;s7;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000266950 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H18N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:22,20,21,10,17,18,9,25,26,23,24,13,14,27,19,11,12,15,16,7,5,6,8,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1,26.1/rA:45OO1O1O1NN2NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s9;s9;s5s11;s1s10;s12;s2s6s11;s5s6s7;s14;s14;s1;s17;s18;s20s21;s19;s19;s23;s24;s8s25s26;s9;s9;s10;s10;s13;s13;s5;s17;s18;s20;s21;s22;s23;s24;s7;s7;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23858.inp" -scrdir="/scratch/" chk=000266950-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 000266950 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000127 0.000033 0.065604 0.019857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.549006e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.8491906573 306 720 306 96 96 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:22,20,21,10,17,18,9,25,26,23,24,13,14,27,19,11,12,15,16,7,5,6,8,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1,26.1/rA:45OO1O1O1NN2NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s9;s9;s5s11;s1s10;s12;s2s6s11;s5s6s7;s14;s14;s1;s17;s18;s20s21;s19;s19;s23;s24;s8s25s26;s9;s9;s10;s10;s13;s13;s5;s17;s18;s20;s21;s22;s23;s24;s7;s7;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.106722 0.000000 6.395591 10.805186 0.000000 6.353709 11.073300 2.283376 0.000000 7.010642 4.068753 13.186830 13.351662 0.000000 6.652986 2.341661 12.775683 12.894233 2.396384 0.000000 8.558601 4.679514 14.841573 14.858032 2.371002 2.338491 0.000000 5.660140 10.289636 1.295365 1.295000 12.611200 12.178985 14.195351 0.000000 3.815582 2.827210 9.527250 9.977040 3.835118 3.848289 5.675826 9.089162 0.000000 2.419556 3.201816 8.564308 8.745801 4.667795 4.440080 6.317554 7.970452 1.555448 0.000000 4.953561 2.411132 10.950163 11.263675 2.405908 2.501902 4.168528 10.443838 1.513958 2.534719 0.000000 5.888498 3.642449 11.915156 12.187154 1.414549 2.847037 3.678851 11.392872 2.565176 3.529833 1.382233 0.000000 1.483406 4.229498 7.086968 7.439569 6.116712 5.841016 7.811077 6.571806 2.538804 1.528197 3.878476 4.885566 0.000000 6.197633 4.978272 11.931625 12.268027 2.440869 4.328698 4.805765 11.455583 3.145607 4.068684 2.575199 1.492809 5.201443 0.000000 5.440064 1.270859 11.440065 11.669611 2.798177 1.416721 3.641054 10.895824 2.555245 3.198438 1.499777 2.488794 4.512212 3.917980 0.000000 7.293970 3.532861 13.527325 13.624935 1.395110 1.326854 1.381769 12.917859 4.294879 4.994309 2.788164 2.440576 6.471478 3.748604 2.373677 0.000000 6.675259 6.018417 12.427124 12.577168 3.014725 5.127032 5.173959 11.864579 4.238574 4.794598 3.677795 2.525530 5.926202 1.421815 4.914326 4.348125 0.000000 6.528477 5.552686 11.747861 12.332481 3.567219 5.254949 5.882520 11.417778 3.384056 4.538873 3.254276 2.534441 5.360089 1.420128 4.655075 4.804275 2.448232 0.000000 1.387834 6.277380 5.019541 5.018533 8.362169 7.977219 9.931900 4.275870 4.993735 3.729241 6.245842 7.194636 2.469981 7.409057 6.725609 8.657393 7.877129 7.592419 0.000000 7.390435 7.305909 12.717923 12.922844 4.346350 6.515982 6.463834 12.207590 5.235264 5.764857 4.919845 3.824706 6.678546 2.460849 6.245880 5.710821 1.412453 2.826759 8.463353 0.000000 7.257516 6.926259 12.055480 12.684849 4.744267 6.615518 7.041868 11.773984 4.570221 5.553034 4.610489 3.828757 6.181274 2.457614 6.042706 6.063488 2.823797 1.411487 8.198695 2.446067 0.000000 7.662119 7.701408 12.538508 12.976200 5.063771 7.159359 7.297144 12.164525 5.376309 6.098724 5.302013 4.336383 6.795593 2.843909 6.726565 6.449514 2.449280 2.450836 8.616457 1.414015 1.414722 0.000000 2.487730 6.796613 4.181991 4.808347 9.015989 8.658397 10.694173 3.776453 5.359257 4.405159 6.768904 7.753501 2.908131 7.881762 7.313868 9.364700 8.488411 7.814582 1.423047 8.978448 8.344366 8.912181 0.000000 2.374350 7.253625 4.804415 4.176689 9.279655 8.852000 10.724463 3.771744 6.185622 4.780237 7.308913 8.202615 3.745259 8.425718 7.701417 9.521956 8.728060 8.737735 1.423094 9.292714 9.301316 9.568336 2.467584 0.000000 3.745898 8.124066 2.776333 3.649959 10.418476 10.038028 12.088523 2.488360 6.756236 5.802661 8.173908 9.150635 4.313375 9.229681 8.695203 10.764305 9.792609 9.108010 2.445311 10.199291 9.544141 10.082017 1.406054 2.834189 0.000000 3.670513 8.506680 3.656537 2.777332 10.643242 10.201368 12.110778 2.493367 7.425777 6.089459 8.622775 9.530285 4.915120 9.694662 9.019855 10.897061 9.997293 9.908146 2.447168 10.473517 10.388171 10.663325 2.843332 1.400029 2.468028 0.000000 4.189148 8.880679 2.376180 2.374500 11.146954 10.726152 12.727134 1.471383 7.657896 6.505972 8.991097 9.941100 5.128524 10.042441 9.449860 11.450378 10.467664 10.061519 2.804491 10.876185 10.485913 10.886089 2.434434 2.428789 1.412250 1.417659 0.000000 4.124152 3.890440 9.487739 10.053736 4.127189 4.666543 6.232932 9.121363 1.104085 2.186640 2.175988 2.725329 2.810578 2.745543 3.489861 4.876735 3.833454 2.629173 5.182435 4.594357 3.649804 4.521958 5.402994 6.418626 6.759083 7.592706 7.726221 0.000000 4.098450 2.559520 9.373336 9.993802 4.483169 4.073500 6.100769 9.036039 1.107315 2.174159 2.131272 3.330928 2.714537 4.016266 2.693147 4.737869 5.229170 4.029431 5.124559 6.199845 5.227405 6.202381 5.282654 6.399448 6.639590 7.555767 7.646207 1.793659 0.000000 2.677678 2.585796 8.869295 8.906793 4.744288 3.998169 6.014864 8.206453 2.183721 1.103052 2.714793 3.849674 2.158233 4.697918 2.826667 4.761728 5.407272 5.331723 3.989514 6.516460 6.452822 6.979258 4.800430 4.880676 6.156109 6.215854 6.746656 3.091989 2.539181 0.000000 2.606866 3.965852 8.849710 8.849823 4.544025 4.721581 6.292158 8.167479 2.195142 1.105780 2.842349 3.453882 2.161885 3.760041 3.688853 5.036850 4.175926 4.412970 3.940149 5.087367 5.282423 5.580838 4.794389 4.799653 6.144999 6.146069 6.706180 2.506212 3.092859 1.790027 0.000000 2.121334 5.008538 6.926426 7.469121 6.380908 6.459528 8.298761 6.525913 2.783134 2.194069 4.227527 5.041272 1.109994 5.047961 5.133724 6.939256 5.742898 4.971794 2.757025 6.286604 5.590834 6.219641 2.857075 4.078399 4.198436 5.107283 5.140952 2.601616 3.027495 3.095335 2.552256 0.000000 2.125016 4.017306 6.928738 7.474674 6.546833 5.956831 8.093979 6.529352 2.835706 2.184614 4.178569 5.354710 1.108665 5.825637 4.570127 6.752130 6.716395 5.877424 2.756730 7.522137 6.783331 7.554666 2.850676 4.081658 4.195473 5.111007 5.142877 3.250992 2.555555 2.481728 3.090135 1.808889 0.000000 7.800587 5.085604 13.941605 14.100779 1.021804 3.311799 2.587464 13.368078 4.652766 5.500456 3.315827 2.095912 6.921760 2.546096 3.816070 2.115570 2.786032 3.636113 9.142099 3.967959 4.602602 4.742628 9.792408 10.040708 11.185981 11.399665 11.910207 4.767880 5.346237 5.664696 5.256427 7.084354 7.416672 0.000000 6.735440 5.992420 12.711257 12.676412 2.874920 4.884780 4.731007 12.050822 4.584957 4.904125 3.846322 2.735208 6.160516 2.183659 4.862354 4.046799 1.096751 3.443045 7.994937 2.176374 3.920220 3.441051 8.766707 8.716373 10.076583 10.028844 10.636429 4.406376 5.616461 5.342196 4.180538 6.137961 6.985176 2.641283 0.000000 6.526731 5.143834 11.566329 12.300844 3.814945 5.110125 5.996781 11.317313 3.111506 4.493426 3.106556 2.743846 5.209745 2.177875 4.389536 4.857119 3.440015 1.095480 7.545160 3.921954 2.178688 3.443765 7.630150 8.788200 8.921688 9.927125 9.974331 2.413766 3.471326 5.240997 4.634247 4.852812 5.529020 4.052344 4.347510 0.000000 7.964774 8.145370 13.229872 13.298154 5.056720 7.243995 6.989943 12.662565 6.150788 6.507062 5.808490 4.699496 7.412761 3.450734 7.069848 6.371106 2.175419 3.922116 9.010939 1.095389 3.440214 2.179928 9.609281 9.713824 10.785204 10.874955 11.358180 5.555066 7.161072 7.218645 5.707715 7.032832 8.325570 4.585669 2.501535 5.017336 0.000000 7.758898 7.537193 12.095155 12.902156 5.653732 7.402240 7.915650 11.928163 5.131096 6.181789 5.342140 4.705835 6.615422 3.447028 6.751290 6.923396 3.919055 2.173430 8.580818 3.439682 1.095294 2.179970 8.549739 9.744367 9.677958 10.745221 10.703306 4.135362 5.623252 7.125824 6.025363 5.912056 7.121509 5.534726 5.015511 2.504793 4.347210 0.000000 8.414772 8.770125 12.929841 13.398309 6.127406 8.252185 8.318173 12.596658 6.366079 7.031325 6.379109 5.431683 7.604815 3.939225 7.814812 7.518508 3.442101 3.443182 9.272031 2.180448 2.181351 1.095318 9.505919 10.185431 10.594775 11.205574 11.382717 5.451673 7.167413 7.954020 6.480250 6.932165 8.382622 5.743284 4.345542 4.348658 2.513018 2.513293 0.000000 2.779961 6.363658 4.829141 5.771244 8.568448 8.257290 10.314426 4.649568 4.788865 4.119950 6.263954 7.260986 2.600533 7.368294 6.867583 8.954600 8.109831 7.156254 2.195861 8.595345 7.702386 8.407439 1.092920 3.463528 2.163175 3.936227 3.422827 4.756531 4.586930 4.627252 4.656194 2.369803 2.352424 9.340317 8.496059 6.863583 9.318475 7.824363 9.015114 0.000000 2.552658 7.157090 5.786921 4.857626 9.005083 8.566092 10.322849 4.669479 6.264556 4.755535 7.211469 8.039754 4.034588 8.320287 7.533666 9.195825 8.503422 8.802826 2.168326 9.125735 9.404594 9.559377 3.446179 1.093547 3.927268 2.179866 3.433471 6.580048 6.600135 4.725458 4.616785 4.501850 4.505619 9.748308 8.358591 8.943690 9.468249 9.956509 10.207308 4.353025 0.000000 9.184780 5.601105 15.501248 15.492154 2.619317 3.278045 1.016223 14.843018 6.285707 6.943839 4.782030 4.028702 8.451698 4.903857 4.489617 2.122861 5.052379 5.999607 10.567523 6.231924 7.019725 7.125015 11.347809 11.339868 12.745181 12.733460 13.371707 6.714591 6.805061 6.738188 6.794471 8.858535 8.819923 2.427665 4.561851 6.244758 6.651919 7.918413 8.086469 10.972843 10.911209 0.000000 8.929568 4.739969 15.172513 15.150553 3.275683 2.491360 1.017531 14.511549 6.202704 6.765486 4.734113 4.478368 8.232190 5.713348 3.904322 2.044429 6.135500 6.762968 10.285656 7.450571 7.973373 8.279059 11.065804 11.039002 12.443788 12.415401 13.053326 6.877200 6.512268 6.314357 6.829844 8.819115 8.423273 3.594417 5.662259 6.788195 7.974348 8.822881 9.311327 10.710109 10.614804 1.760523 0.000000 4.661859 8.714047 2.427690 3.970296 11.051570 10.690621 12.772531 2.684208 7.296386 6.517750 8.763337 9.744600 4.993171 9.774799 9.312057 11.425050 10.410155 9.508561 3.447530 10.757401 9.888008 10.509209 2.184706 3.926980 1.093233 3.447702 2.166276 7.222957 7.073881 6.924793 6.933039 4.751986 4.746468 11.810646 10.781867 9.242804 11.386853 9.904584 10.974521 2.511582 5.020254 13.436405 13.136766 0.000000 4.554664 9.332254 3.979539 2.433666 11.420500 10.957890 12.808668 2.692937 8.360156 6.961117 9.487642 10.362883 5.888223 10.534475 9.838435 11.643051 10.745388 10.821448 3.449230 11.209549 11.282099 11.471415 3.935787 2.181544 3.447652 1.092862 2.172610 8.553296 8.535613 7.017103 6.933891 6.117075 6.121887 12.163153 10.702592 10.893966 11.534887 11.676645 11.991442 5.028592 2.543078 13.416050 13.088741 4.332091 0.000000 C19H18N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:22,20,21,10,17,18,9,25,26,23,24,13,14,27,19,11,12,15,16,7,5,6,8,2,3,4,1/E:(2,3)(5,6)(8,9)(10,11)(25,26)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1,26.1/rA:45OO1O1O1NN2NNCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s9;s9;s5s11;s1s10;s12;s2s6s11;s5s6s7;s14;s14;s1;s17;s18;s20s21;s19;s19;s23;s24;s8s25s26;s9;s9;s10;s10;s13;s13;s5;s17;s18;s20;s21;s22;s23;s24;s7;s7;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3221974 0.0606883 0.0542338 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 14636 LenP2D= 44958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.63D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 281 282 282 282 284 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1252.46100000096 -1252.51963445120 -0.058634450236 -1246.00572066735 6.513913783849 -1252.64830965164 -6.642588984288 -1250.23384122736 2.414468424279 -1252.98573032066 -2.751889093301 -1253.02412004048 -0.038389719821 -1253.06958869881 -0.045468658335 -1253.07205642043 -0.002467721618 -1253.07295693522 -0.000900514791 -1253.07347107682 -0.000514141596 -1253.07351277553 -0.000041698707 -1253.07353624569 -0.000023470164 -1253.07354161298 -0.000005367291 -1253.07353763386 0.000003979121 -1253.07354303156 -0.000005397699 -1253.07354351206 -0.000000480497 -1253.07354356472 -0.000000052666 -1253.07354356761 -0.000000002889 -1253.07354356783 -0.000000000223 -1253.07354356794 -0.000000000103 -1253.07354357 21 1.247203556216e+03 -7.272795143214e+03 2.597668852772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 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= 610000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 9.69D+02 2.31D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 5.61D+02 5.35D+00. 135 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.62D+00 1.13D-01. 135 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.91D-03 4.74D-03. 113 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.77D-07 6.34D-05. 18 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.76D-11 7.89D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.22D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 674 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.801 -5.122 243.262 28.523 -8.819 204.818 646.226 18.853 452.988 88.405 -25.477 488.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6947.400S Sat Mar 3 07:53:43 2018 -18.81108 -18.78421 -18.78397 -18.71947 -14.19607 -14.07694 -14.04404 -13.98965 -10.03928 -9.99082 -9.98893 -9.98326 -9.96522 -9.96311 -9.95243 -9.93993 -9.93750 -9.93736 -9.93644 -9.93607 -9.93531 -9.93263 -9.92983 -9.92850 -9.92531 -9.91063 -9.90277 -1.09230 -0.98850 -0.95590 -0.93649 -0.92052 -0.86554 -0.81965 -0.80912 -0.80747 -0.75694 -0.73888 -0.72052 -0.70649 -0.70535 -0.69577 -0.65556 -0.62424 -0.60506 -0.60393 -0.58082 -0.57608 -0.56432 -0.55077 -0.53225 -0.53173 -0.51738 -0.50107 -0.48294 -0.47843 -0.47402 -0.47020 -0.45370 -0.45249 -0.44645 -0.43958 -0.43671 -0.41968 -0.41872 -0.41492 -0.40626 -0.40357 -0.40090 -0.39023 -0.38289 -0.38200 -0.35922 -0.35248 -0.35155 -0.34435 -0.34019 -0.33490 -0.33198 -0.32750 -0.32335 -0.30975 -0.30520 -0.29462 -0.29293 -0.26012 -0.25692 -0.25662 -0.24851 -0.24288 -0.22474 -0.22329 -0.22319 -0.21786 -0.20673 -0.18816 -0.12279 -0.08628 -0.07001 -0.05944 -0.04904 -0.04030 -0.03105 0.01290 0.03657 0.05228 0.06157 0.06444 0.06629 0.07110 0.08139 0.08773 0.08794 0.09575 0.10612 0.10796 0.11293 0.11767 0.12195 0.13185 0.13754 0.14106 0.14781 0.14952 0.15090 0.15341 0.15690 0.16339 0.16773 0.17765 0.17894 0.18263 0.18730 0.19222 0.19886 0.20215 0.20833 0.21491 0.22405 0.23233 0.23336 0.23612 0.24662 0.24997 0.25430 0.25819 0.26167 0.27330 0.27846 0.28107 0.28626 0.28949 0.29312 0.30607 0.31038 0.31246 0.31782 0.32115 0.32668 0.32774 0.32941 0.33514 0.33819 0.34214 0.34923 0.35272 0.35948 0.36272 0.36436 0.36895 0.37099 0.37596 0.37908 0.38567 0.38734 0.39525 0.39805 0.40151 0.40735 0.41193 0.41380 0.41693 0.42398 0.43112 0.43706 0.44278 0.45197 0.46108 0.47132 0.47483 0.47890 0.48339 0.48601 0.49562 0.52518 0.52576 0.53095 0.54223 0.54584 0.54967 0.55209 0.56118 0.56910 0.58349 0.59224 0.59494 0.59971 0.61051 0.61535 0.61938 0.62936 0.63836 0.65490 0.65948 0.68299 0.68570 0.69523 0.70090 0.70773 0.71461 0.72008 0.73661 0.74405 0.77651 0.80536 0.81123 0.82049 0.82223 0.82984 0.83154 0.85675 0.86541 0.86772 0.88690 0.88966 0.89810 0.90196 0.90499 0.90831 0.91238 0.92152 0.93825 0.94320 0.95323 0.98889 1.00661 1.02297 1.02757 1.02973 1.03573 1.06659 1.07513 1.08650 1.10375 1.10683 1.12656 1.13596 1.15124 1.15999 1.18257 1.19360 1.19951 1.23109 1.27216 1.28754 1.29174 1.30993 1.32019 1.34692 1.38143 1.42168 1.43068 1.45828 1.46302 1.48611 1.55322 1.75101 1.75393 1.79550 22.24695 22.29208 22.40972 22.45046 22.51101 22.51307 22.52500 22.53581 22.55112 22.58026 22.60012 22.63157 22.64213 22.65161 22.67512 22.68982 22.74172 22.74650 22.75062 31.35949 31.41701 31.47360 31.53913 41.46196 41.54922 41.56872 41.59551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.243979 -0.248694 -0.223834 -0.223100 -0.457517 -0.028152 -0.625556 0.020434 -0.511616 -0.431213 0.099143 0.235828 -0.323119 0.287920 -0.040753 0.123008 -0.412273 -0.393468 0.367595 -0.224412 -0.234195 -0.233490 -0.310508 -0.343744 -0.360965 -0.334877 0.374934 0.218814 0.224466 0.274543 0.219380 0.213329 0.228722 0.320766 0.256306 0.263662 0.235445 0.237254 0.239162 0.261164 0.263376 0.312396 0.357610 0.283401 0.286807 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 O O O N N N N C C C C C C C C C C C C C C C C C C C -0.243979 -0.248694 -0.223834 -0.223100 -0.136750 -0.028152 0.044450 0.020434 -0.068336 0.062709 0.099143 0.235828 0.118932 0.287920 -0.040753 0.123008 -0.155966 -0.129806 0.367595 0.011033 0.003059 0.005672 -0.049344 -0.080368 -0.077564 -0.048070 0.374934 0.00000 5.48991039e+00 2.29845222e+00 8.82496835e-01 3.52800760e+02 -5.12225310e+00 2.43262464e+02 2.85228623e+01 -8.81882232e+00 2.04818048e+02 -0.0009 -0.0008 0.0005 1.6588 2.0460 3.2936 11.1906 18.0504 25.6215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1831 17.9522 25.5691 33.9573 50.4871 57.4146 70.3721 73.4254 89.6660 102.0677 111.6657 132.2156 157.2162 175.9863 185.9984 225.4862 247.2603 252.5722 262.5762 274.8883 297.4564 300.0222 326.0640 354.0371 374.8316 405.0474 420.1464 447.7617 460.0722 488.8874 496.1073 513.0553 525.7237 538.9859 554.6788 579.6332 607.2077 609.3567 622.0158 630.7936 642.7626 652.6457 666.1407 697.5926 708.9389 734.5540 743.3560 754.7099 766.7420 771.6594 790.7059 813.8862 819.3021 842.4434 853.1478 862.7019 884.5262 932.6675 960.3393 974.6747 976.4992 984.2686 987.6961 989.4241 993.6550 1004.0596 1013.9913 1030.0858 1033.9970 1070.7639 1082.2243 1088.7345 1096.7957 1110.5271 1150.4816 1168.1549 1176.3405 1184.0755 1189.3956 1191.2355 1227.5315 1229.5748 1239.4246 1269.8856 1286.3487 1291.7181 1296.1054 1311.0446 1323.2292 1343.9295 1351.1847 1372.7051 1377.1137 1384.0159 1402.6002 1433.1844 1438.7379 1450.3337 1453.6040 1466.6832 1475.9685 1482.7829 1486.7518 1558.3205 1582.0343 1585.8799 1589.7365 1610.2681 1613.0104 1629.0581 1642.6467 2955.8945 2994.1373 3012.1925 3023.5449 3057.0190 3093.1963 3124.5734 3133.0569 3144.4569 3154.7770 3165.7166 3167.8365 3169.8445 3184.7557 3189.5306 3532.4761 3551.7982 3703.6655 7.3212 5.0611 5.8552 6.1332 4.4395 6.8882 5.8402 6.5464 4.7214 4.3205 6.0757 2.1596 3.7905 6.7453 7.9009 4.7989 4.0842 1.1813 5.4871 4.3395 5.9083 4.4724 3.7119 4.9636 6.8420 2.8624 3.0250 5.3017 5.7899 4.2026 3.0155 6.5278 1.1364 5.8230 7.4739 1.2010 3.8237 5.1867 7.1316 7.9761 7.0245 7.1727 4.5444 8.6854 1.8598 4.8359 2.3137 2.5302 3.7850 2.5214 3.1274 5.6485 1.3564 2.4612 1.7145 1.2460 1.8834 1.3994 7.9665 1.6301 1.6633 1.7320 1.3348 3.2473 2.8931 1.3212 4.4088 3.8340 2.3579 1.6769 1.6042 3.1012 3.1045 1.2433 1.8267 1.4087 1.0549 2.8971 1.5545 1.3596 5.3088 3.5472 3.9531 1.2624 1.2987 1.2901 1.1431 1.5346 1.5099 1.3657 7.6489 5.3744 1.4761 3.9231 6.2954 2.2522 4.4860 1.7322 2.0293 1.2106 1.4541 2.4079 1.4316 7.1241 5.4839 7.8312 1.6355 6.0494 6.4659 3.0860 4.1892 1.0557 1.0605 1.0671 1.0996 1.0992 1.1040 1.0874 1.0867 1.0919 1.0964 1.0883 1.0891 1.1017 1.0962 1.0972 1.0773 1.0459 1.1052 0.0005 0.0010 0.0023 0.0042 0.0067 0.0134 0.0170 0.0208 0.0224 0.0265 0.0446 0.0222 0.0552 0.1231 0.1610 0.1438 0.1471 0.0444 0.2229 0.1932 0.3080 0.2372 0.2325 0.3666 0.5664 0.2767 0.3146 0.6263 0.7221 0.5918 0.4373 1.0124 0.1851 0.9967 1.3548 0.2377 0.8306 1.1347 1.6257 1.8699 1.7099 1.8001 1.1881 2.4903 0.5507 1.5374 0.7533 0.8491 1.3110 0.8846 1.1520 2.2045 0.5365 1.0292 0.7352 0.5464 0.8682 0.7172 4.3288 0.9124 0.9345 0.9886 0.7672 1.8730 1.6830 0.7848 2.6708 2.3969 1.4853 1.1328 1.1070 2.1658 2.2003 0.9034 1.4245 1.1326 0.8601 2.3932 1.2957 1.1368 4.7132 3.1597 3.5779 1.1994 1.2661 1.2683 1.1314 1.5541 1.5577 1.4533 8.2277 5.9667 1.6493 4.4275 7.2969 2.7255 5.4711 2.1467 2.5263 1.5343 1.8663 3.1193 1.8644 10.1928 8.0866 11.6042 2.4353 9.2419 9.9117 4.8253 6.6599 5.4344 5.6013 5.7046 5.9225 6.0525 6.2233 6.2546 6.2851 6.3609 6.4295 6.4257 6.4392 6.5219 6.5505 6.5765 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