Gaussian 09 GINC-KIMIK2033 CBGUSER 000242014 EM64L-G09RevD.01 18-Jan-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 356.20179999999976 0 1 AuxInfo=1/0/N:27,26,19,17,24,21,18,16,14,12,25,22,23,20,11,13,15,10,9,8,7,6,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:45OO1O1OOOONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s10;s2s9s10;s11;s3s8s9;s12;s12;s14;s14;s4s16;s17;s6s20s21;s5s18;s19;s7s23s24;s4;s5;s11;s8;s9;s16;s17;s1;s18;s19;s21;s24;s6;s7;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-962.inp" -scrdir="/scratch/" chk=000242014.chk nprocshared=4 mem=7GB #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 000242014 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 16 16 17 17 18 18 19 19 20 21 21 23 24 24 26 26 26 27 27 27 11 33 13 15 20 26 23 27 22 38 25 39 10 15 29 13 15 30 11 12 13 14 28 16 17 18 19 20 31 21 32 23 34 24 35 22 22 36 25 25 37 40 41 42 43 44 45 1.4372 0.9807 1.2039 1.2039 1.3722 1.4518 1.3733 1.4505 1.3805 0.9911 1.3708 0.9917 1.4938 1.4215 1.0217 1.4123 1.4428 1.0164 1.5689 1.5172 1.569 1.5105 1.1155 1.4046 1.3986 1.4124 1.3908 1.4 1.0959 1.3997 1.0915 1.3881 1.0888 1.4064 1.0932 1.4201 1.3956 1.0882 1.4328 1.3896 1.087 1.0941 1.0963 1.0952 1.0937 1.0982 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 20 23 22 25 10 10 15 13 13 15 8 8 8 11 11 12 1 1 1 10 10 14 10 10 16 2 2 9 11 11 18 3 3 8 12 12 20 12 12 21 14 14 23 14 14 24 4 4 16 17 17 22 6 6 20 5 5 18 19 19 25 7 7 23 4 4 4 40 40 41 5 5 5 43 43 44 1 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 33 26 27 38 39 15 29 29 15 30 30 11 12 13 12 13 13 10 14 28 14 28 28 16 17 17 9 10 10 18 19 19 8 9 9 20 31 31 21 32 32 23 34 34 24 35 35 16 22 22 22 36 36 20 21 21 18 25 25 25 37 37 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 110.6589 117.8539 116.9528 111.0526 111.3318 111.3306 117.457 119.309 112.1972 124.7519 123.0463 112.2969 111.8612 102.7387 110.3937 109.0801 110.1938 106.7702 107.3443 109.6829 112.2684 109.3685 111.2668 118.3457 121.617 120.0194 125.2012 128.3724 106.408 118.4046 120.809 120.7861 127.685 125.4077 106.8163 120.2585 121.3687 118.3487 120.2864 120.8208 118.8922 119.4044 119.7235 120.8705 120.3238 119.9948 119.6715 113.2811 127.4779 119.2243 119.9242 119.7089 120.3668 117.5915 122.1292 120.2788 126.7512 113.6044 119.6442 119.3748 119.7777 120.8473 115.4342 124.1045 120.4613 110.3019 101.6308 109.9255 111.7172 111.0457 111.8488 110.3533 101.3369 110.6025 110.9544 111.9872 111.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 33 33 33 26 26 20 20 20 27 27 23 23 23 38 38 39 39 15 15 15 29 29 29 10 10 29 29 15 15 30 30 13 13 30 30 8 8 8 12 12 12 13 13 13 8 8 11 11 13 13 8 8 11 11 12 12 1 1 10 10 28 28 10 10 17 17 10 10 16 16 11 11 19 19 11 11 18 18 12 12 31 31 12 12 32 32 14 14 34 34 14 14 35 35 4 4 16 16 17 17 36 36 5 5 18 18 19 19 37 37 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 20 20 26 26 26 23 23 27 27 27 22 22 25 25 10 10 10 10 10 10 15 15 15 15 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 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 25 25 25 25 10 14 28 16 22 40 41 42 18 25 43 44 45 20 21 23 24 11 12 13 11 12 13 3 9 3 9 2 10 2 10 3 8 3 8 1 14 28 1 14 28 1 14 28 16 17 16 17 16 17 2 9 2 9 2 9 18 19 18 19 18 19 20 31 20 31 21 32 21 32 23 34 23 34 24 35 24 35 4 22 4 22 22 36 22 36 5 25 5 25 25 37 25 37 6 21 6 21 6 20 6 20 7 24 7 24 7 23 7 23 101.9048 -137.5147 -16.498 171.7906 -9.7251 -57.4493 -176.0664 65.3287 0.1142 -179.6984 -63.7772 178.6157 60.6995 174.0281 -6.2386 -179.0156 1.0734 -111.5821 123.6444 5.4781 31.0861 -93.6874 148.1463 175.8986 -7.4493 34.0044 -149.3435 175.4687 -3.0801 -3.7652 177.686 -176.7002 6.5504 2.5488 -174.2006 60.4614 -56.9159 179.0694 -173.9604 68.6623 -55.3524 -52.7433 -170.1206 65.8647 -165.6337 15.9048 68.5422 -109.9193 -52.0105 129.5281 -179.8764 -1.389 -60.5498 117.9377 60.789 -120.7236 164.2901 -15.4974 -78.6753 101.5372 44.2768 -135.5107 -177.4397 4.3805 1.0472 -177.1326 177.7933 -2.4985 -0.6428 179.0654 179.3247 -0.2286 -0.8877 179.559 -179.7208 1.4227 0.4967 -178.3598 178.0072 -0.6147 -3.7588 177.6194 -0.1902 179.7045 -179.904 -0.0093 -179.118 0.6844 0.43 -179.7676 0.0935 -179.729 178.9537 -0.8688 1.1151 -178.6233 179.5198 -0.2186 -179.1053 0.621 1.0007 -179.273 -0.1924 179.7221 179.9804 -0.105 179.6182 -0.2886 -0.5613 179.5319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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= 16966 LenP2D= 53021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.88D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00373 0.00451 0.00521 0.00536 0.00699 0.00816 0.00964 0.01031 0.01247 0.01334 0.01514 0.01616 0.01856 0.01909 0.01955 0.01979 0.01998 0.02012 0.02046 0.02071 0.02076 0.02077 0.02089 0.02098 0.02103 0.02111 0.02122 0.02155 0.02167 0.02203 0.02367 0.02693 0.04815 0.05178 0.05484 0.05787 0.06803 0.07624 0.08874 0.09929 0.10022 0.10602 0.10750 0.12815 0.14768 0.15126 0.15743 0.15861 0.15923 0.15982 0.15995 0.15999 0.16000 0.16000 0.16007 0.16012 0.16026 0.16051 0.16094 0.16172 0.16677 0.17279 0.19331 0.20403 0.22294 0.22365 0.23203 0.23510 0.23693 0.24162 0.24594 0.24685 0.24831 0.24948 0.24988 0.25020 0.25069 0.25599 0.25868 0.26181 0.26489 0.26915 0.30837 0.31107 0.31855 0.32125 0.33803 0.33883 0.34107 0.34192 0.34322 0.34371 0.34381 0.34466 0.34646 0.34974 0.35014 0.35144 0.36031 0.36785 0.38007 0.38627 0.38893 0.39972 0.40357 0.40938 0.41249 0.41655 0.43230 0.43699 0.44136 0.44914 0.45025 0.45452 0.45955 0.46177 0.46492 0.47672 0.48291 0.49173 0.49217 0.50015 0.50669 0.50777 0.51225 0.61903 0.89659 1.02742 RFO step: Lambda=-1.27149567D-07. 1 2 0.00103252 0.00000074 0.00000109 0.00000098 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 D110 2.76681 1.87354 2.37645 2.36486 2.64955 2.79704 2.64031 2.77105 2.66222 1.86990 2.64922 1.87087 2.77543 2.62057 1.92839 2.62347 2.71809 1.92841 3.01602 2.90450 2.94926 2.87078 2.09334 2.67792 2.66995 2.68104 2.66740 2.66694 2.06881 2.66555 2.06564 2.66755 2.06714 2.67292 2.06576 2.69679 2.66886 2.07563 2.70071 2.66520 2.07502 2.09135 2.07925 2.08165 2.09258 2.07783 2.09360 1.89980 2.06256 2.04321 1.92768 1.92238 1.99004 2.13581 2.11580 1.97053 2.17890 2.12715 1.94562 1.98001 1.76931 1.93762 1.88865 1.93425 1.91581 1.89305 1.92964 1.94246 1.85227 1.93081 2.09059 2.11625 2.07624 2.22435 2.20419 1.85392 2.08725 2.10887 2.08658 2.25657 2.19200 1.83462 2.12077 2.11645 2.04537 2.09642 2.09748 2.08927 2.11185 2.08184 2.08950 2.09025 2.08383 2.10815 2.03397 2.16984 2.07689 2.10950 2.08817 2.08540 2.06229 2.13508 2.08573 2.17838 2.02406 2.08074 2.11062 2.08984 2.08270 2.04337 2.15353 2.08626 1.92309 1.82603 1.93923 1.91700 1.92251 1.93400 1.94324 1.83089 1.94488 1.91506 1.91023 1.91820 1.34683 -2.81068 -0.69079 2.33493 -0.88341 -1.02282 -3.08241 1.11294 -0.00367 3.13617 -1.08168 3.13128 1.05645 -3.12967 -0.00280 -3.12025 0.01368 -2.02680 2.05364 -0.02067 0.81214 -1.39060 2.81828 3.09623 -0.04180 0.25343 -2.88459 2.99139 -0.11127 -0.02836 -3.13102 -3.03996 0.09824 -0.01611 3.12208 1.15091 -0.94496 -3.04664 -2.90642 1.28089 -0.82079 -0.78017 -2.87604 1.30546 -3.01630 0.14091 1.05992 -2.06607 -1.03950 2.11770 -3.02594 0.07731 -0.97791 2.12533 1.15041 -2.02953 2.71635 -0.45911 -1.45756 1.65017 0.59718 -2.57827 -3.09848 0.08163 0.02786 -3.07521 3.09795 -0.05113 -0.02816 3.10594 3.09721 -0.04353 -0.01096 3.13149 -3.10392 0.08425 0.00383 -3.09119 3.07221 0.00308 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-0.00006 -0.00005 0.00015 -0.00009 -0.00006 0.00008 -0.00007 0.00000 0.00003 -0.00008 0.00005 -0.00003 0.00006 -0.00002 -0.00005 -0.00005 0.00011 -0.00006 -0.00003 0.00009 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00191 -0.00186 -0.00214 0.00126 0.00108 -0.00207 -0.00195 -0.00208 -0.00009 -0.00004 0.00016 0.00014 0.00011 0.00055 0.00047 0.00008 0.00017 -0.00029 0.00003 0.00007 -0.00077 -0.00044 -0.00041 0.00011 -0.00005 0.00061 0.00044 0.00000 0.00003 -0.00059 -0.00057 -0.00014 0.00001 0.00042 0.00057 0.00030 0.00023 0.00052 -0.00003 -0.00010 0.00019 0.00012 0.00005 0.00034 -0.00007 0.00012 0.00014 0.00033 -0.00016 0.00003 -0.00003 -0.00005 0.00015 0.00012 0.00017 0.00014 -0.00049 -0.00061 -0.00009 -0.00021 -0.00031 -0.00043 0.00031 0.00040 0.00012 0.00022 -0.00015 0.00000 0.00004 0.00019 -0.00010 -0.00002 0.00001 0.00010 0.00005 0.00019 -0.00007 0.00006 -0.00034 -0.00019 -0.00043 -0.00028 -0.00013 0.00009 -0.00028 -0.00006 0.00014 0.00009 0.00006 0.00001 0.00003 0.00006 -0.00010 -0.00007 0.00021 0.00028 0.00003 0.00010 0.00013 0.00006 -0.00009 -0.00016 -0.00010 -0.00018 -0.00006 -0.00014 -0.00001 0.00008 -0.00004 0.00005 2.76674 1.87358 2.37655 2.36488 2.64940 2.79700 2.64038 2.77112 2.66218 1.86991 2.64919 1.87087 2.77533 2.62059 1.92844 2.62344 2.71811 1.92841 3.01604 2.90458 2.94928 2.87079 2.09333 2.67791 2.66986 2.68106 2.66734 2.66693 2.06880 2.66561 2.06563 2.66749 2.06713 2.67299 2.06578 2.69688 2.66881 2.07565 2.70077 2.66513 2.07503 2.09137 2.07925 2.08162 2.09258 2.07781 2.09360 1.89991 2.06306 2.04325 1.92769 1.92241 1.99007 2.13566 2.11578 1.97051 2.17884 2.12728 1.94567 1.97983 1.76930 1.93746 1.88895 1.93430 1.91624 1.89293 1.92965 1.94235 1.85225 1.93064 2.09071 2.11611 2.07625 2.22428 2.20425 1.85393 2.08712 2.10899 2.08658 2.25659 2.19199 1.83459 2.12084 2.11639 2.04534 2.09633 2.09770 2.08912 2.11186 2.08175 2.08957 2.09023 2.08399 2.10801 2.03376 2.17010 2.07683 2.10961 2.08811 2.08535 2.06244 2.13498 2.08567 2.17846 2.02399 2.08073 2.11065 2.08975 2.08276 2.04334 2.15359 2.08623 1.92304 1.82598 1.93933 1.91694 1.92248 1.93409 1.94322 1.83088 1.94488 1.91509 1.91020 1.91823 1.34492 -2.81253 -0.69294 2.33619 -0.88233 -1.02489 -3.08436 1.11086 -0.00376 3.13613 -1.08152 3.13141 1.05656 -3.12913 -0.00232 -3.12017 0.01385 -2.02709 2.05367 -0.02060 0.81137 -1.39105 2.81787 3.09634 -0.04186 0.25404 -2.88415 2.99139 -0.11124 -0.02895 -3.13159 -3.04011 0.09825 -0.01570 3.12266 1.15121 -0.94473 -3.04612 -2.90645 1.28079 -0.82060 -0.78005 -2.87599 1.30581 -3.01637 0.14103 1.06005 -2.06574 -1.03966 2.11773 -3.02596 0.07725 -0.97776 2.12545 1.15058 -2.02939 2.71586 -0.45971 -1.45765 1.64996 0.59687 -2.57870 -3.09817 0.08203 0.02798 -3.07500 3.09780 -0.05113 -0.02812 3.10613 3.09710 -0.04355 -0.01095 3.13159 -3.10387 0.08443 0.00375 -3.09113 3.07187 0.00289 -0.10683 3.10737 -0.00247 -3.12769 -3.13675 0.02121 -3.13617 0.00718 0.00448 -3.13536 0.00715 -3.12753 3.10138 -0.03330 0.03079 -3.09645 3.09369 -0.03355 -3.09297 0.03365 0.03228 -3.12429 -0.00196 -3.13628 3.13803 0.00371 3.13845 -0.01090 -0.01003 3.12381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000016 0.006652 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.664805e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 16 16 17 17 18 18 19 19 20 21 21 23 24 24 26 26 26 27 27 27 11 33 13 15 20 26 23 27 22 38 25 39 10 15 29 13 15 30 11 12 13 14 28 16 17 18 19 20 31 21 32 23 34 24 35 22 22 36 25 25 37 40 41 42 43 44 45 1.4641 0.9914 1.2576 1.2514 1.4021 1.4801 1.3972 1.4664 1.4088 0.9895 1.4019 0.99 1.4687 1.3867 1.0205 1.3883 1.4384 1.0205 1.596 1.537 1.5607 1.5191 1.1077 1.4171 1.4129 1.4187 1.4115 1.4113 1.0948 1.4105 1.0931 1.4116 1.0939 1.4144 1.0932 1.4271 1.4123 1.0984 1.4292 1.4104 1.0981 1.1067 1.1003 1.1016 1.1073 1.0995 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 20 23 22 25 10 10 15 13 13 15 8 8 8 11 11 12 1 1 1 10 10 14 10 10 16 2 2 9 11 11 18 3 3 8 12 12 20 12 12 21 14 14 23 14 14 24 4 4 16 17 17 22 6 6 20 5 5 18 19 19 25 7 7 23 4 4 4 40 40 41 5 5 5 43 43 44 1 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 33 26 27 38 39 15 29 29 15 30 30 11 12 13 12 13 13 10 14 28 14 28 28 16 17 17 9 10 10 18 19 19 8 9 9 20 31 31 21 32 32 23 34 34 24 35 35 16 22 22 22 36 36 20 21 21 18 25 25 25 37 37 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 108.8506 118.1761 117.0674 110.4478 110.1442 114.0209 122.3726 121.2266 112.9028 124.8415 121.8767 111.4756 113.4462 101.3739 111.0174 108.2119 110.8242 109.7677 108.4637 110.5603 111.2948 106.1275 110.6273 119.7821 121.2522 118.9597 127.4461 126.2909 106.2219 119.5904 120.8293 119.5521 129.2917 125.5922 105.1157 121.511 121.2634 117.1908 120.1157 120.1766 119.7063 120.9998 119.2808 119.7194 119.7625 119.3945 120.7883 116.5381 124.3225 118.9968 120.8656 119.6434 119.4846 118.1605 122.331 119.5033 124.8123 115.9701 119.2176 120.9297 119.7389 119.3302 117.0765 123.3883 119.5337 110.1849 104.624 111.1095 109.836 110.1519 110.8099 111.3395 104.9024 111.4336 109.725 109.4479 109.9049 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 33 26 26 20 20 20 27 27 23 23 23 38 38 39 39 15 15 15 29 29 29 10 10 29 29 15 15 30 30 13 13 30 30 8 8 8 12 12 12 13 13 13 8 8 11 11 13 13 8 8 11 11 12 12 1 1 10 10 28 28 10 10 17 17 10 10 16 16 11 11 19 19 11 11 18 18 12 12 31 31 12 12 32 32 14 14 34 34 14 14 35 35 4 4 16 16 17 17 36 36 5 5 18 18 19 19 37 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 20 20 26 26 26 23 23 27 27 27 22 22 25 25 10 10 10 10 10 10 15 15 15 15 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 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 25 25 25 10 14 28 16 22 40 41 42 18 25 43 44 45 20 21 23 24 11 12 13 11 12 13 3 9 3 9 2 10 2 10 3 8 3 8 1 14 28 1 14 28 1 14 28 16 17 16 17 16 17 2 9 2 9 2 9 18 19 18 19 18 19 20 31 20 31 21 32 21 32 23 34 23 34 24 35 24 35 4 22 4 22 22 36 22 36 5 25 5 25 25 37 25 37 6 21 6 21 6 20 6 20 7 24 7 24 7 23 7 77.1674 -161.04 -39.5795 133.7819 -50.6156 -58.6032 -176.6091 63.7667 -0.2105 179.6893 -61.9756 179.4089 60.5301 -179.317 -0.1602 -178.7773 0.7838 -116.1273 117.6647 -1.1843 46.5323 -79.6758 161.4753 177.4007 -2.395 14.5207 -165.275 171.3938 -6.3754 -1.625 -179.3942 -174.1771 5.6285 -0.9233 178.8823 65.9425 -54.142 -174.5596 -166.5256 73.3898 -47.0278 -44.7002 -164.7848 74.7976 -172.821 8.0733 60.7287 -118.3769 -59.5588 121.3355 -173.3733 4.4293 -56.0303 121.7724 65.9139 -116.2835 155.6352 -26.3048 -83.5121 94.5479 34.2158 -147.7242 -177.5301 4.6771 1.5961 -176.1967 177.4996 -2.9297 -1.6133 177.9574 177.4569 -2.4941 -0.6281 179.4209 -177.8414 4.8269 0.2193 -177.1124 176.0247 0.1766 -6.0963 178.0555 -0.134 -179.2085 -179.7067 1.2188 -179.6974 0.4057 0.2534 -179.6435 0.4083 -179.1974 177.702 -1.9036 1.7519 -177.4295 177.2536 -1.9277 -177.2214 1.9245 1.8546 -178.9996 -0.1065 -179.6853 179.7993 0.2205 179.8204 -0.6288 -0.5724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.20179999999976 AuxInfo=1/0/N:27,26,19,17,24,21,18,16,14,12,25,22,23,20,11,13,15,10,9,8,7,6,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:45OO1O1OOOONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s10;s2s9s10;s11;s3s8s9;s12;s12;s14;s14;s4s16;s17;s6s20s21;s5s18;s19;s7s23s24;s4;s5;s11;s8;s9;s16;s17;s1;s18;s19;s21;s24;s6;s7;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.353887 0.000000 4.234766 4.618196 0.000000 6.454009 4.693907 8.027102 0.000000 6.075682 7.605477 8.149252 6.350853 0.000000 7.756463 6.532003 8.382726 2.897585 5.811066 0.000000 6.283657 8.682637 8.101108 8.566976 2.571445 8.083073 0.000000 2.903900 3.572726 2.358507 6.077411 5.946446 6.445142 6.319519 0.000000 3.330608 2.324689 2.354581 6.305951 7.901543 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4.853396 3.684235 5.803373 0.000000 2.095155 2.960572 5.471884 4.562558 5.106321 6.136011 6.144773 3.493458 4.033813 2.205980 1.115467 2.741647 2.835613 2.179057 4.342096 2.800383 3.930515 2.732629 3.344028 4.003950 4.868386 4.897747 4.076663 4.529166 4.815567 5.974658 5.104327 0.000000 2.978746 4.440858 2.712396 6.658187 5.457955 6.822956 5.496737 1.021662 3.207706 2.163975 2.688744 3.060874 3.295595 2.649095 2.118113 4.391407 3.159705 3.552011 2.714504 5.459472 4.522242 5.504038 4.284474 3.639643 4.316912 7.877748 6.004715 3.757146 0.000000 4.087453 2.690443 2.698063 6.916317 8.913008 8.062047 9.439920 3.268744 1.016447 3.376860 4.391705 4.373845 2.159687 5.616041 2.171274 4.959599 5.195763 6.594022 6.083020 6.168749 6.356817 6.780099 7.789866 7.381835 8.136092 8.173825 9.002400 4.860743 4.143959 0.000000 4.134317 2.366742 6.013840 2.481475 6.105229 4.542295 7.767519 4.158311 4.109203 2.726237 3.086901 2.185541 2.746615 4.124455 4.819916 1.095903 3.429340 4.129208 5.441404 2.148943 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1.810580 1.812533 0.000000 6.204847 7.217288 8.870418 4.996736 2.135001 5.325184 4.665286 6.509104 8.058164 5.702380 4.992040 5.047683 6.986907 4.221898 7.856914 4.797664 5.230094 2.870487 5.180002 4.715984 5.148261 4.878893 2.771544 5.122056 4.102277 6.242377 1.107344 4.577923 6.281638 9.029574 5.132251 5.815523 6.702819 2.352484 6.195126 5.671436 6.125101 5.708297 5.617078 7.067251 6.564117 6.261571 0.000000 7.592608 8.574881 9.621036 5.953173 2.046590 5.392345 4.543702 7.350609 9.122619 6.788294 6.323285 5.968771 8.190156 5.360714 8.727751 5.893924 5.724184 3.946035 6.109547 5.556313 5.365624 5.255176 3.317929 5.722151 4.443038 6.984213 1.099538 6.087321 6.973338 10.122712 6.462895 6.163179 8.189342 3.636488 7.191993 5.546170 6.612477 5.483829 5.527304 7.837951 7.403389 6.720504 1.804735 0.000000 6.328827 6.957942 8.059705 4.563228 2.136579 4.028220 4.673254 5.769481 7.451281 5.155032 4.942967 4.205363 6.532883 4.198558 7.117720 4.191451 3.947640 2.849166 5.165734 3.914074 3.636917 3.598697 2.762976 5.117960 4.100377 5.679712 1.107883 4.739099 5.518137 8.440083 4.882565 4.484770 6.879889 2.325679 6.192568 3.977821 6.128722 4.209272 5.631370 6.397912 6.267132 5.503883 1.808465 1.807169 0.000000 0.1984718 0.1726444 0.1111029 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 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 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= 16861 LenP2D= 52469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.24D-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= 296 296 296 296 296 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1330.61273894575 -1330.50063447626 0.112104469487 -1330.96902278448 -0.468388308218 -1330.99092353549 -0.021900751007 -1331.10123381514 -0.110310279655 -1331.11574851952 -0.014514704373 -1331.11769499247 -0.001946472958 -1331.11780282864 -0.000107836167 -1331.11782487938 -0.000022050738 -1331.11771352300 0.000111356376 -1331.11771921147 -0.000005688466 -1331.11771555119 0.000003660280 -1331.11772046008 -0.000004908889 -1331.11772058106 -0.000000120981 -1331.11772058350 -0.000000002446 -1331.11772058418 -0.000000000677 -1331.11772058418 0.000000000004 -1331.11772058420 -0.000000000021 -1331.11772058 18 1.326277121710e+03 -8.287925873690e+03 3.043881266535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. -6.41161846e-01 -1.38307890e+00 1.01885619e-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 8 8 8 7 7 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 0.001844989 0.021689467 -0.006317378 0.028904288 -0.027546602 -0.065527316 0.008838461 0.052355365 0.046983028 0.001042310 -0.000909719 -0.006033181 -0.006212555 -0.004240572 0.002508471 -0.004177792 -0.025056066 0.015642294 -0.023353513 -0.000729604 0.010452062 0.012598233 0.004170875 -0.023449379 -0.021144792 -0.014201982 0.003826056 0.007302959 -0.000359879 0.012212248 -0.000163506 -0.000768807 -0.003711008 0.004590552 0.004478075 -0.004072394 -0.024117727 0.037778847 0.065830435 0.008391100 -0.010287746 -0.006419483 -0.011292524 -0.052814162 -0.041318372 -0.001728352 0.003939043 0.000708649 -0.003345279 0.005218571 0.011837723 0.004756655 -0.000865482 -0.002723293 0.000569074 0.015611532 0.003440717 -0.002572899 0.012611792 0.000846654 0.000010954 0.005417061 0.000430840 0.002382478 0.005713403 -0.007239650 -0.011688693 0.012077395 0.006295755 0.004040208 0.003095501 -0.001564308 0.008897191 -0.006601488 -0.004130509 0.003326874 -0.006001908 -0.015679523 -0.012652724 -0.003334625 0.006082063 0.001166385 -0.002090817 0.007302653 -0.000608269 0.001954748 0.004277019 0.002182026 0.002235764 -0.000321499 -0.000591560 -0.001869649 0.001302055 0.000929858 0.002274899 -0.000839020 0.003375145 0.001793093 -0.004540504 0.000838802 -0.002214104 -0.001271860 0.000993427 -0.001073904 -0.001783824 -0.001782475 -0.003232208 0.005402959 -0.004472798 0.004773064 0.002387249 -0.000006656 0.000455819 -0.001941303 0.001229612 -0.001794683 -0.000579886 0.003197189 -0.005072823 0.001965395 0.002013783 -0.007786395 -0.001030661 0.000299768 -0.006025351 -0.000253655 0.003806898 -0.002982208 -0.007755977 0.004215769 -0.006824607 -0.002578543 0.008167126 -0.002958921 0.001348199 0.065830435 0.014481381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1331.14298767893 -1331.14298111908 0.000006559850 -1331.14298146094 -0.000000341853 -1331.14285645133 0.000125009601 -1331.14286015409 -0.000003702759 -1331.14285625621 0.000003897879 -1331.14286114239 -0.000004886179 -1331.14286128789 -0.000000145495 -1331.14286128978 -0.000000001889 -1331.14286129009 -0.000000000316 -1331.14286129016 -0.000000000065 -1331.14286129015 0.000000000007 -1331.14286129 12 1.325070927995e+03 -8.213841954036e+03 3.007287483234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 -18.813449 -18.796024 -18.794419 -18.788353 -18.777109 -18.772999 -18.755429 -14.060444 -14.041186 -10.048841 -10.035518 -9.985671 -9.985519 -9.980079 -9.975018 -9.973296 -9.969942 -9.950228 -9.941430 -9.932890 -9.926870 -9.920371 -9.920341 -9.915955 -9.915279 -9.912258 -9.907013 -0.998434 -0.992292 -0.981822 -0.972946 -0.964798 -0.959772 -0.949036 -0.908350 -0.842881 -0.793898 -0.784660 -0.733474 -0.701731 -0.697954 -0.688420 -0.667978 -0.641351 -0.632459 -0.618666 -0.606595 -0.590121 -0.575405 -0.562860 -0.546652 -0.533151 -0.511149 -0.501710 -0.496079 -0.479719 -0.474726 -0.464387 -0.456845 -0.447693 -0.441266 -0.432683 -0.422022 -0.414230 -0.413050 -0.409659 -0.401965 -0.401465 -0.399683 -0.389496 -0.383962 -0.379017 -0.377219 -0.368931 -0.363450 -0.362802 -0.358321 -0.349254 -0.340900 -0.333494 -0.327075 -0.314112 -0.308881 -0.299318 -0.296916 -0.290883 -0.281986 -0.279317 -0.260437 -0.255994 -0.250814 -0.250531 -0.233774 -0.228443 -0.221912 -0.216248 -0.200048 -0.185859 -0.074764 -0.052661 -0.042789 -0.037486 -0.029832 -0.000271 0.008858 0.020948 0.034381 0.043522 0.047512 0.049770 0.067896 0.072730 0.078883 0.084078 0.086302 0.096074 0.105503 0.110989 0.119368 0.127305 0.129563 0.134589 0.137976 0.142269 0.147808 0.155665 0.160460 0.163653 0.169254 0.171289 0.175978 0.179863 0.182924 0.188598 0.194402 0.201479 0.208884 0.211513 0.220098 0.224708 0.228643 0.235129 0.239037 0.245365 0.250255 0.253434 0.261954 0.266287 0.271854 0.279043 0.283310 0.287417 0.294399 0.296742 0.304675 0.310016 0.316984 0.325286 0.327173 0.335175 0.338756 0.341390 0.349513 0.352274 0.362172 0.366625 0.372768 0.374653 0.385234 0.387560 0.388498 0.396905 0.399856 0.403982 0.406793 0.411901 0.422033 0.423662 0.424587 0.433351 0.438440 0.449063 0.457318 0.466177 0.466515 0.477356 0.478312 0.480420 0.498244 0.505962 0.506943 0.523989 0.539541 0.542242 0.550791 0.568922 0.576352 0.581206 0.596844 0.602008 0.603154 0.606584 0.625467 0.633262 0.643111 0.655815 0.672267 0.679578 0.686779 0.691220 0.696153 0.705701 0.711063 0.734822 0.738560 0.743964 0.745556 0.767032 0.776176 0.782056 0.794864 0.812528 0.823378 0.824801 0.831686 0.836282 0.841303 0.845137 0.867199 0.867861 0.876016 0.883316 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.85943 0.94332 0.92824 1.19248 1.06578 1.18324 0.40434 0.35549 0.38832 1.13252 0.85915 0.97400 0.86356 1.20494 1.13563 1.03537 0.38592 0.38495 0.25483 1.13253 0.85918 0.97759 0.84098 1.24443 1.05486 1.08078 0.42037 0.30175 0.31021 1.13232 0.85941 0.94194 0.90755 1.18933 1.10337 1.13663 0.38853 0.26220 0.36811 1.13234 0.85933 0.94777 0.90183 1.19795 0.95523 1.27324 0.38490 0.14575 0.44059 1.13230 0.85945 0.94642 0.90262 1.30830 1.05218 1.09560 0.52349 0.32441 0.30126 1.13232 0.85940 0.95188 0.89799 1.07069 1.13641 1.24237 0.32052 0.33008 0.46078 1.15909 0.83113 0.81291 0.76861 1.00728 1.06307 1.06006 0.21470 0.25769 0.25661 1.15917 0.83106 0.83170 0.71480 1.02593 1.06856 1.02683 0.24835 0.28855 0.18977 1.17438 0.81372 0.72663 0.63213 0.88037 0.87123 0.80993 0.05569 0.00248 -0.03069 1.17445 0.81388 0.73497 0.69604 0.88847 0.77244 0.88089 0.10344 0.08819 0.16629 1.17435 0.81385 0.74755 0.42728 0.80909 0.87223 0.91792 0.21297 -0.20694 -0.29010 1.17454 0.81397 0.78813 0.26031 0.86474 0.78239 0.83136 0.14813 0.13009 0.06916 1.17432 0.81389 0.74798 0.41088 0.86667 0.91948 0.82264 -0.10801 -0.27751 0.13042 1.17449 0.81435 0.79210 0.13078 0.83303 0.83169 0.82992 0.20952 0.11349 0.11811 1.17432 0.81393 0.74541 0.59240 0.78649 0.90255 0.94593 0.22948 0.09007 0.24209 1.17435 0.81402 0.74844 0.56981 0.77565 0.92103 0.92541 0.23412 0.09766 0.14882 1.17428 0.81394 0.74194 0.57499 0.88283 0.93447 0.82930 0.15183 0.18475 0.25946 1.17434 0.81402 0.74568 0.57353 0.88273 0.94432 0.79875 0.09977 0.20768 0.19201 1.17439 0.81393 0.76482 0.34312 0.83675 0.88919 0.82088 0.21452 -0.04323 -0.02357 1.17432 0.81410 0.74301 0.54868 0.81066 0.91522 0.91016 0.27415 0.06824 0.10826 1.17442 0.81394 0.76852 0.34468 0.83563 0.76029 0.94296 0.20806 -0.00747 -0.00117 1.17439 0.81394 0.76920 0.31885 0.89561 0.79443 0.86039 0.07147 -0.08329 0.16671 1.17432 0.81412 0.74313 0.53630 0.89812 0.90314 0.83416 0.13500 0.06311 0.25199 1.17440 0.81396 0.76939 0.34501 0.77287 0.95126 0.81818 0.03919 0.01089 0.16022 1.17437 0.81432 0.74878 0.69215 0.83499 0.80617 0.98621 0.13313 0.12330 0.20727 1.17435 0.81429 0.74821 0.69454 0.93156 0.76644 0.93722 0.18581 0.11197 0.17809 0.51546 0.22486 0.48290 0.16799 0.48209 0.17091 0.50732 0.20181 0.51391 0.23299 0.48208 0.14654 0.51435 0.21649 0.51087 0.19791 0.51233 0.26643 0.51289 0.26469 0.48183 0.15483 0.48520 0.15927 0.51247 0.27124 0.51394 0.25326 0.50911 0.22839 0.51146 0.26336 0.51280 0.24014 0.51132 0.25947 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 O O O N N 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 -0.452970 -0.230873 -0.222687 -0.289397 -0.238932 -0.446031 -0.402443 -0.431143 -0.384727 0.064130 -0.319054 0.521801 0.137168 0.499251 0.152523 -0.522666 -0.409303 -0.547792 -0.432823 0.209190 -0.366801 0.160134 0.218313 -0.353387 0.144623 -0.520682 -0.542493 0.259677 0.349102 0.346997 0.290870 0.253095 0.371380 0.269153 0.291222 0.221231 0.222418 0.363338 0.355536 0.216296 0.232804 0.262506 0.225177 0.247058 0.229210 0.00000 1.57849917e-02 -1.36752926e+00 5.65676318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0401 -3.4759 1.4378 3.7618 -157.9621 -144.4469 -157.2804 -14.7091 -4.5652 -11.4282 -4.7323 8.7829 -4.0506 -14.7091 -4.5652 -11.4282 89.7592 -116.8767 31.6809 -8.0341 54.4550 17.1564 -1.6308 -47.4154 7.5469 -51.7159 -5580.8123 -5455.0037 -1319.6318 -68.1999 159.4719 1.0756 -428.9041 226.5325 -296.2296 -1475.2561 -1239.6900 -1111.0303 104.5549 -148.6731 -30.6863 0 -1331.1428613 5.575E-9 2.666E-5 -3.5183644,6.529905,-3.0115405,-10.9358281,-3.3941216,-8.4965568 C01 [X(C18H18N2O7)] 0.015785 -1.3675293 0.5656763 @ -0.000054411 -0.000024184 -0.000035569 0.000050790 -0.000032185 -0.000107351 0.000005637 0.000047482 0.000035812 0.000042734 0.000054817 0.000036607 -0.000027781 -0.000005828 0.000019182 0.000008828 0.000014281 0.000014665 0.000006346 -0.000007902 0.000000162 0.000027563 -0.000050639 0.000024245 -0.000014603 0.000033295 -0.000004348 -0.000009833 0.000011198 -0.000024530 0.000029667 0.000010914 0.000019904 -0.000009690 -0.000038333 0.000005493 -0.000046514 0.000038270 0.000137671 -0.000003772 0.000023049 -0.000004569 0.000022484 -0.000051172 -0.000063876 -0.000015674 -0.000012814 0.000002277 0.000013683 0.000053125 -0.000010061 -0.000012402 -0.000002116 0.000002384 0.000039329 -0.000018386 -0.000002851 -0.000020877 -0.000025894 -0.000043981 0.000012477 -0.000031734 -0.000025407 -0.000002201 0.000007729 0.000028419 0.000036027 0.000026593 -0.000016662 -0.000025749 -0.000028714 0.000008490 0.000001182 0.000026003 -0.000005014 -0.000041254 -0.000034510 -0.000013427 0.000001164 -0.000034264 -0.000002268 -0.000016241 0.000000142 0.000005642 -0.000034740 0.000010290 -0.000014401 0.000008069 -0.000016668 -0.000007601 0.000014091 -0.000006322 0.000007761 -0.000006711 0.000000517 -0.000002944 0.000023033 0.000009593 0.000001351 0.000006338 0.000011432 0.000001209 -0.000015926 0.000010717 -0.000004874 -0.000002543 0.000001765 0.000006721 0.000006086 0.000004998 -0.000003332 -0.000011888 -0.000000042 0.000012210 -0.000003130 0.000007767 -0.000001106 0.000007108 0.000000807 -0.000007539 -0.000001707 0.000002553 0.000005859 0.000012702 0.000009360 0.000015286 0.000002306 0.000001983 0.000004998 0.000001843 0.000004538 0.000004228 -0.000001841 -0.000001511 0.000001134 356.20179999999976 AuxInfo=1/0/N:27,26,19,17,24,21,18,16,14,12,25,22,23,20,11,13,15,10,9,8,7,6,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:45OO1O1OOOONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s10;s2s9s10;s11;s3s8s9;s12;s12;s14;s14;s4s16;s17;s6s20s21;s5s18;s19;s7s23s24;s4;s5;s11;s8;s9;s16;s17;s1;s18;s19;s21;s24;s6;s7;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242014 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H18N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.20179999999976 0 1 AuxInfo=1/0/N:27,26,19,17,24,21,18,16,14,12,25,22,23,20,11,13,15,10,9,8,7,6,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:45OO1O1OOOONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s10;s2s9s10;s11;s3s8s9;s12;s12;s14;s14;s4s16;s17;s6s20s21;s5s18;s19;s7s23s24;s4;s5;s11;s8;s9;s16;s17;s1;s18;s19;s21;s24;s6;s7;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18985.inp" -scrdir="/scratch/" chk=000242014-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242014 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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| 0.000208 0.000057 0.073795 0.022480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.637216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2550.3406494137 306 720 306 98 98 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 0 356.20179999999976 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3.922747 2.700639 3.405926 3.916295 4.845988 4.850707 4.090977 4.581124 4.865515 5.916842 5.003724 0.000000 3.328110 4.500966 2.719910 6.697198 5.439209 6.789881 5.434010 1.020461 3.206477 2.191648 2.818545 3.032279 3.313635 2.704381 2.105154 4.383868 3.091206 3.566593 2.707877 5.441046 4.448246 5.461280 4.260011 3.565725 4.255949 7.862632 5.996435 3.817670 0.000000 4.139757 2.740747 2.709860 7.160773 8.951602 8.125180 9.379596 3.214564 1.020471 3.354415 4.396986 4.351311 2.141826 5.575848 2.158816 5.061676 5.074578 6.624610 5.945540 6.262241 6.265433 6.798699 7.800174 7.230507 8.065669 7.958124 9.075633 4.911328 4.135903 0.000000 4.080694 2.593723 6.177554 2.556146 6.087672 4.576161 7.807254 4.207353 4.265202 2.778871 3.040435 2.194750 2.938662 4.080217 4.934093 1.094767 3.440636 4.120099 5.411311 2.145284 3.900582 3.422445 5.460998 6.490349 6.524775 3.787004 5.506300 2.320723 4.861045 4.960467 0.000000 5.038753 4.907102 4.131357 5.330525 5.256484 4.638466 6.131139 2.480984 4.085925 2.784883 3.936999 2.178003 3.911401 3.904572 3.429558 3.433158 1.093090 3.941947 4.531156 3.932129 2.170862 3.440660 4.585638 5.102045 5.130803 6.234812 5.338053 4.453684 2.491710 4.983627 4.354563 0.000000 0.991433 2.650903 4.809900 6.401425 6.891083 8.071068 7.346612 3.543654 3.335189 2.812890 2.016098 4.093237 2.589753 3.262946 3.826577 4.416212 5.327858 4.429649 3.759302 5.801077 6.518617 6.728588 5.666011 5.150566 5.965324 7.671779 7.094298 2.275983 4.054254 3.877710 3.890304 5.549139 0.000000 4.070447 5.064862 6.598089 4.272794 2.758599 4.939210 4.585080 4.221543 5.718760 3.362654 2.729116 2.935362 4.691049 2.174277 5.539835 3.020942 3.416234 1.093882 3.432675 3.544117 3.876027 3.926332 2.172606 3.907268 3.443646 5.698072 2.542962 2.489667 4.123247 6.696665 3.382208 3.971622 4.596944 0.000000 2.411425 5.326585 4.481530 7.859880 5.329141 8.554406 4.656641 3.236741 4.684231 3.582574 2.750845 4.750896 4.501849 2.168430 3.978538 5.697755 5.285940 3.433534 1.093154 6.889670 6.543343 7.250763 3.934563 2.185993 3.449643 9.243439 6.194669 3.717467 2.768153 5.477348 5.772775 4.991739 3.375946 4.330679 0.000000 7.054415 6.415057 6.512985 4.667709 5.484651 2.716680 7.060184 4.896200 6.173938 4.743654 5.721875 3.439210 5.747302 5.602173 5.801934 3.905421 2.174546 5.033897 6.466140 3.447360 1.098373 2.174402 5.437204 6.789046 6.330543 5.168619 5.051695 5.843226 4.928238 6.990406 4.998855 2.495579 7.467807 4.649875 7.151431 0.000000 4.809076 7.612419 6.191515 9.116185 4.565949 9.259494 2.728089 4.990892 6.891836 5.493075 4.725626 6.227667 6.725778 3.438240 5.913729 7.200452 6.318490 3.911402 2.178821 8.107986 7.323868 8.149230 3.446717 1.098054 2.170723 10.505779 5.863396 5.533537 4.133950 7.743255 7.500853 5.876936 5.789007 5.005215 2.518926 7.656277 0.000000 8.408204 7.372171 8.571321 3.863385 6.215346 0.989508 8.365654 6.786467 7.769346 6.224125 6.987992 4.705794 7.060965 6.975691 7.709526 4.427208 3.925944 6.129863 8.073036 3.266573 2.523863 1.984389 6.541142 8.394813 7.712027 3.864526 5.261343 6.746365 6.940564 8.531498 5.372150 4.634110 8.673357 5.398148 8.850969 2.342978 9.366151 0.000000 6.675232 9.210533 8.035426 9.547788 3.663982 9.246944 0.990020 6.573498 8.686659 6.926600 6.204832 7.207530 8.363435 4.702239 7.696806 8.035614 7.011286 4.421923 3.936643 8.607797 7.647325 8.408065 3.252144 2.531228 1.975207 10.879629 5.130166 6.785995 5.667726 9.622025 8.493811 6.644168 7.638132 5.382788 4.663396 7.770547 2.358309 9.216437 0.000000 7.862225 5.576836 8.785824 2.132131 8.333820 3.382973 10.549710 7.163887 6.979036 6.045936 6.757974 4.825690 6.003515 7.555939 7.699032 3.688423 5.169956 7.172547 8.898656 2.763986 4.556137 3.370174 8.222952 9.769317 9.483347 1.106696 7.272846 6.108341 7.819981 7.426178 3.830015 6.187383 7.622809 6.214392 9.380043 5.277751 10.815915 4.229048 11.369246 0.000000 8.324369 6.426045 10.000272 2.055181 8.192074 3.870997 10.617712 8.127510 8.130600 6.862214 7.199063 5.672827 6.971456 7.871456 8.834912 4.341463 6.134831 7.294608 9.274673 3.338307 5.473584 4.102236 8.262478 10.057239 9.622855 1.100291 6.958303 6.355134 8.694227 8.651791 4.291367 7.217657 8.084086 6.232377 9.852337 6.213656 11.143797 4.801335 11.499147 1.806048 0.000000 8.491949 6.752149 9.549730 2.139775 7.589499 2.263995 10.009195 7.696207 8.002021 6.638989 7.206272 5.220163 6.990537 7.670677 8.471666 4.150329 5.261160 6.968392 9.015964 2.811894 4.282396 2.916637 7.775837 9.658251 9.119212 1.101562 6.368008 6.557545 8.158049 8.605572 4.550786 6.286800 8.426869 5.956165 9.677744 4.803659 10.728634 3.100388 10.901354 1.810580 1.812534 0.000000 6.204847 7.217289 8.870418 4.996736 2.135001 5.325184 4.665286 6.509104 8.058164 5.702381 4.992040 5.047684 6.986907 4.221898 7.856914 4.797664 5.230095 2.870488 5.180002 4.715984 5.148262 4.878893 2.771545 5.122056 4.102277 6.242378 1.107344 4.577923 6.281638 9.029574 5.132252 5.815523 6.702819 2.352484 6.195126 5.671436 6.125101 5.708297 5.617077 7.067251 6.564117 6.261571 0.000000 7.592607 8.574881 9.621036 5.953172 2.046590 5.392345 4.543702 7.350609 9.122618 6.788294 6.323284 5.968771 8.190156 5.360714 8.727751 5.893924 5.724184 3.946035 6.109547 5.556313 5.365624 5.255175 3.317929 5.722150 4.443038 6.984213 1.099538 6.087321 6.973338 10.122712 6.462895 6.163178 8.189341 3.636488 7.191992 5.546169 6.612477 5.483829 5.527304 7.837950 7.403390 6.720504 1.804735 0.000000 6.328826 6.957941 8.059704 4.563227 2.136579 4.028220 4.673254 5.769480 7.451281 5.155032 4.942966 4.205363 6.532882 4.198558 7.117719 4.191451 3.947640 2.849166 5.165734 3.914074 3.636917 3.598696 2.762975 5.117960 4.100377 5.679712 1.107884 4.739098 5.518137 8.440082 4.882565 4.484770 6.879888 2.325678 6.192567 3.977821 6.128722 4.209272 5.631370 6.397911 6.267131 5.503883 1.808465 1.807169 0.000000 C18H18N2O7 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 0 356.20179999999976 AuxInfo=1/0/N:27,26,19,17,24,21,18,16,14,12,25,22,23,20,11,13,15,10,9,8,7,6,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,24.1,25.1/rA:45OO1O1OOOONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s10;s2s9s10;s11;s3s8s9;s12;s12;s14;s14;s4s16;s17;s6s20s21;s5s18;s19;s7s23s24;s4;s5;s11;s8;s9;s16;s17;s1;s18;s19;s21;s24;s6;s7;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1984718 0.1726444 0.1111029 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= 16861 LenP2D= 52469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.24D-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= 296 296 296 296 296 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1330.64847754445 -1330.41780709339 0.230670451058 -1330.96728923293 -0.549482139541 -1331.04017103514 -0.072881802211 -1331.12169859826 -0.081527563122 -1331.14108987872 -0.019391280453 -1331.14298075897 -0.001890880251 -1331.14308588779 -0.000105128819 -1331.14311263726 -0.000026749470 -1331.14288097413 0.000231663125 -1331.14288393968 -0.000002965552 -1331.14288155409 0.000002385592 -1331.14288721956 -0.000005665473 -1331.14288735953 -0.000000139968 -1331.14288736513 -0.000000005600 -1331.14288736554 -0.000000000411 -1331.14288736566 -0.000000000122 -1331.14288736570 -0.000000000035 -1331.14288737 18 1.325070605782e+03 -8.213841135738e+03 3.007286993177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 939523336 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= 750000000 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= 2.04D-14 1.00D-09 XBig12= 4.90D+02 1.00D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.73D+02 2.81D+00. 135 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 9.54D-01 9.52D-02. 135 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 7.64D-04 2.22D-03. 113 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.39D-07 2.53D-05. 22 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.12D-11 2.84D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.68D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 678 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.095 -28.859 263.791 -31.969 -11.482 180.100 460.711 -76.542 492.241 -105.345 -36.855 380.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8999.500S 2018-01-18T20:49:01.000+01:00 -18.81346 -18.79601 -18.79442 -18.78837 -18.77710 -18.77299 -18.75542 -14.06045 -14.04119 -10.04884 -10.03552 -9.98568 -9.98553 -9.98008 -9.97504 -9.97329 -9.96995 -9.95023 -9.94144 -9.93291 -9.92687 -9.92037 -9.92035 -9.91596 -9.91528 -9.91226 -9.90702 -0.99843 -0.99231 -0.98182 -0.97294 -0.96480 -0.95978 -0.94903 -0.90834 -0.84288 -0.79390 -0.78466 -0.73348 -0.70173 -0.69796 -0.68842 -0.66798 -0.64135 -0.63247 -0.61866 -0.60659 -0.59012 -0.57541 -0.56286 -0.54666 -0.53315 -0.51116 -0.50171 -0.49608 -0.47972 -0.47473 -0.46439 -0.45685 -0.44770 -0.44127 -0.43268 -0.42202 -0.41423 -0.41305 -0.40967 -0.40196 -0.40147 -0.39968 -0.38950 -0.38397 -0.37902 -0.37722 -0.36893 -0.36345 -0.36281 -0.35832 -0.34925 -0.34090 -0.33349 -0.32708 -0.31412 -0.30888 -0.29931 -0.29692 -0.29089 -0.28199 -0.27932 -0.26044 -0.25601 -0.25081 -0.25053 -0.23377 -0.22844 -0.22192 -0.21624 -0.20006 -0.18585 -0.07477 -0.05267 -0.04280 -0.03749 -0.02983 -0.00027 0.00884 0.02095 0.03438 0.04349 0.04750 0.04977 0.06788 0.07272 0.07888 0.08407 0.08630 0.09606 0.10550 0.11098 0.11935 0.12731 0.12954 0.13459 0.13796 0.14227 0.14777 0.15565 0.16046 0.16364 0.16924 0.17125 0.17599 0.17984 0.18293 0.18859 0.19437 0.20144 0.20883 0.21146 0.22005 0.22468 0.22861 0.23511 0.23899 0.24525 0.25027 0.25342 0.26199 0.26626 0.27185 0.27902 0.28328 0.28743 0.29435 0.29674 0.30463 0.31002 0.31688 0.32529 0.32717 0.33516 0.33875 0.34137 0.34947 0.35225 0.36215 0.36660 0.37274 0.37465 0.38522 0.38754 0.38847 0.39691 0.39984 0.40399 0.40675 0.41190 0.42198 0.42365 0.42452 0.43330 0.43843 0.44908 0.45731 0.46613 0.46647 0.47735 0.47830 0.48039 0.49824 0.50591 0.50690 0.52396 0.53954 0.54220 0.55080 0.56892 0.57632 0.58118 0.59684 0.60201 0.60313 0.60657 0.62549 0.63328 0.64315 0.65584 0.67225 0.67959 0.68681 0.69123 0.69615 0.70569 0.71110 0.73483 0.73859 0.74396 0.74556 0.76705 0.77616 0.78206 0.79485 0.81253 0.82339 0.82480 0.83167 0.83629 0.84129 0.84512 0.86720 0.86785 0.87601 0.88330 0.90242 0.90393 0.90666 0.92160 0.92668 0.93930 0.96127 0.96757 0.97630 0.98823 0.99168 1.00344 1.00865 1.02944 1.04253 1.05700 1.06028 1.07934 1.08321 1.08947 1.09888 1.13093 1.13564 1.14420 1.15399 1.16761 1.18328 1.20346 1.21035 1.22815 1.24819 1.25482 1.28862 1.35155 1.35866 1.38775 1.43566 1.47216 1.48575 1.56307 1.63745 1.71120 1.72368 1.73067 1.75622 1.77893 1.81042 22.25851 22.32242 22.39327 22.46256 22.51734 22.52032 22.54433 22.54639 22.57974 22.58740 22.62603 22.64448 22.65474 22.70092 22.70886 22.71876 22.77584 22.80153 31.45473 31.52803 41.50312 41.51796 41.52469 41.53131 41.54530 41.55752 41.56716 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 O O O N N 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 -0.452964 -0.230892 -0.222724 -0.289206 -0.238933 -0.445997 -0.402490 -0.430871 -0.384608 0.063932 -0.319211 0.521787 0.137119 0.499485 0.152440 -0.522403 -0.409264 -0.547952 -0.432917 0.208663 -0.366988 0.160228 0.218388 -0.353565 0.144844 -0.520743 -0.542581 0.259726 0.349113 0.346996 0.290855 0.253191 0.371380 0.269186 0.291262 0.221257 0.222439 0.363338 0.355513 0.216342 0.232819 0.262508 0.225219 0.247082 0.229200 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 O O O N N C C C C C C C C C C C C C C C C C C -0.081585 -0.230892 -0.222724 -0.289206 -0.238933 -0.082659 -0.046976 -0.081759 -0.037612 0.063932 -0.059485 0.521787 0.137119 0.499485 0.152440 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