Gaussian 09 GINC-KIMIK2034 CBGUSER 000029427 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:9,10,17,7,8,15,16,5,6,13,14,4,12,11,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3,14.3,17.1/rA:37O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s8s9;s1s2s3;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2280.inp" -scrdir="/scratch/" chk=000029427.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029427 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 16 14 14 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 1 1 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 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 1.0078250 1.0078250 0 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 11 4 11 31 11 12 32 5 6 18 7 19 20 8 21 22 9 23 24 10 25 26 10 27 28 29 30 13 14 15 33 16 34 17 35 17 36 37 1.2286 1.45 1.3965 1.0153 1.3977 1.4144 1.017 1.5331 1.5329 1.0984 1.528 1.0983 1.0976 1.5262 1.0987 1.0982 1.5279 1.0957 1.0975 1.528 1.0958 1.0976 1.5249 1.0973 1.0972 1.0974 1.0972 1.3855 1.3855 1.3949 1.0865 1.3949 1.0799 1.3947 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 11 11 11 12 2 2 2 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 1 1 2 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 31 31 12 32 32 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 2 3 3 13 14 14 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 122.9358 118.3611 118.5141 127.8583 116.6212 115.5204 110.5572 109.3585 106.63 116.1996 106.2117 107.3717 115.0888 108.733 109.2368 108.4854 109.3286 105.5351 115.3472 107.6787 110.386 108.3128 109.5362 105.0365 112.6783 111.5174 107.6954 110.9924 107.172 106.4312 112.666 111.3733 107.6735 111.1736 107.1931 106.406 115.3183 108.3387 109.5759 107.9195 109.2712 105.9959 115.3229 108.3163 109.6087 107.8629 109.3032 106.0037 123.2642 126.5983 110.1375 119.3112 119.3267 121.3621 119.3213 121.2791 119.3997 119.3135 125.1173 115.5692 119.9974 120.0066 119.996 119.9985 120.0847 119.9168 120.0073 119.9975 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 31 31 31 4 4 31 31 12 12 32 32 11 11 32 32 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 3 3 14 14 3 3 13 13 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 6 18 5 6 18 1 3 1 3 1 2 1 2 13 14 13 14 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 37 145.0562 -85.7797 30.0192 -40.0189 89.1451 -155.0559 -0.0241 -179.9982 -174.9416 5.0843 0.0341 -179.9929 -179.8843 0.0887 -179.9568 -0.0064 -0.0376 179.9127 84.7642 -37.1368 -151.8373 -40.6222 -162.5232 82.7763 -159.9364 78.1626 -36.5379 -163.4443 75.4987 -38.6392 -37.4518 -158.5089 87.3533 81.2308 -39.8262 -153.9641 87.713 -37.8852 -154.3051 -150.2524 84.1494 -32.2706 -35.6368 -161.235 82.3451 86.9869 -38.7293 -155.0264 -152.3004 81.9834 -34.3137 -38.2585 -163.9747 79.7282 -71.8154 167.1603 51.9466 54.0666 -66.9577 177.8286 169.8953 48.871 -66.3427 -72.9951 166.0676 50.8395 52.829 -68.1082 176.6636 168.736 47.7987 -67.4294 55.147 176.3301 -68.8481 176.3985 -62.4184 52.4034 -68.7753 52.4079 167.2296 179.9746 -0.0392 0.0253 -179.9885 -179.9683 0.0464 -0.0189 179.9957 -0.0188 179.9911 179.9947 0.0046 0.0061 -179.9937 179.9929 -0.007 0.0065 -179.9962 179.9966 -0.0061 -0.0001 -179.9974 179.9997 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8768 LenP2D= 28398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.22D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00342 0.00560 0.00708 0.00763 0.01094 0.01470 0.01523 0.01619 0.01731 0.01875 0.02030 0.02033 0.02156 0.02157 0.02158 0.02158 0.02181 0.02212 0.02223 0.02265 0.03289 0.03392 0.03631 0.04217 0.04340 0.04546 0.04707 0.04730 0.04818 0.05281 0.05344 0.05614 0.05869 0.06331 0.07022 0.07880 0.08312 0.08483 0.08568 0.08874 0.08919 0.08932 0.09046 0.12399 0.12496 0.12654 0.13919 0.14068 0.15872 0.15968 0.15999 0.16001 0.16004 0.16031 0.16547 0.17525 0.19401 0.21789 0.21922 0.21996 0.22212 0.22997 0.23827 0.24650 0.26091 0.27653 0.28076 0.28636 0.29295 0.29653 0.29860 0.31003 0.33662 0.33826 0.33858 0.33910 0.33916 0.33955 0.33962 0.33973 0.33981 0.33992 0.34112 0.34159 0.34541 0.35196 0.35244 0.35257 0.35401 0.35521 0.36422 0.38319 0.42385 0.43038 0.44742 0.44935 0.45227 0.45989 0.46518 0.47379 0.48021 0.50086 0.57354 0.85811 RFO step: Lambda=-2.64977312D-07. 1 2 0.00130480 0.00000091 0.00000463 0.00000460 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 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 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 2.39948 2.80358 2.63318 1.93145 2.66445 2.68621 1.93171 2.93256 2.94380 2.08927 2.93382 2.09318 2.09264 2.92952 2.09007 2.09682 2.93117 2.09929 2.09383 2.93135 2.09629 2.09315 2.92513 2.09571 2.09802 2.09576 2.09803 2.68900 2.68666 2.66341 2.07604 2.66751 2.06216 2.67284 2.07092 2.67214 2.07137 2.06951 2.11650 2.04374 2.10797 2.23487 2.04398 2.00414 1.92018 1.91828 1.83348 2.00828 1.89055 1.88432 2.03439 1.87293 1.89120 1.92925 1.88013 1.84695 2.01949 1.86420 1.89889 1.92971 1.89133 1.85308 1.97498 1.93774 1.89487 1.91625 1.88438 1.85048 1.97970 1.92731 1.89303 1.92544 1.88374 1.84915 2.02259 1.90504 1.88062 1.88976 1.90480 1.85395 2.02579 1.90463 1.88261 1.88651 1.90393 1.85296 2.13689 2.16754 1.97866 2.04548 2.15356 2.08414 2.10304 2.09102 2.08913 2.08247 2.08035 2.12035 2.10005 2.08481 2.09833 2.11966 2.07309 2.09044 2.07701 2.10172 2.10445 2.55832 -1.49610 0.52703 -0.76698 1.46178 -2.79828 -0.02840 3.12766 -2.97956 0.17650 0.07393 -3.08242 -3.04559 0.08124 3.13996 0.00188 -0.02328 3.12183 1.49406 -0.67917 -2.66622 -0.68386 -2.85708 1.43906 -2.79394 1.31602 -0.67103 -2.86550 1.26127 -0.73223 -0.68660 -2.84301 1.44668 1.42688 -0.72953 -2.72303 1.52058 -0.64335 -2.67097 -2.61835 1.50090 -0.52672 -0.60815 -2.77209 1.48349 1.52350 -0.64802 -2.66714 -2.63798 1.47369 -0.54543 -0.61378 -2.78530 1.47876 -1.21915 2.92578 0.91965 0.95650 -1.18176 3.09530 2.96640 0.82815 -1.17798 -1.23063 2.91663 0.91081 0.94190 -1.19403 3.08334 2.95473 0.81880 -1.18701 0.91481 3.06026 -1.21539 3.06112 -1.07662 0.93091 -1.21117 0.93427 2.94180 -3.13586 0.00509 0.00236 -3.13987 3.13391 -0.01309 -0.00409 3.13210 0.00058 -3.14133 -3.14037 0.00090 0.00298 -3.14069 -3.13308 0.00644 -0.00174 3.14142 3.14018 0.00015 -0.00005 3.13998 -3.13955 0.00048 -0.00027 -0.00009 0.00009 -0.00002 0.00007 -0.00009 -0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00001 -0.00006 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00007 -0.00004 -0.00006 0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 0.00002 -0.00006 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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0.00001 0.00009 0.00009 -0.00001 -0.00001 0.00003 0.00005 0.00000 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 0.00000 0.00001 0.00003 -0.00049 -0.00039 0.00039 -0.00004 0.00028 -0.00023 -0.00004 0.00027 0.00018 -0.00002 -0.00010 0.00002 0.00006 -0.00017 0.00004 0.00009 -0.00007 0.00008 0.00000 -0.00005 0.00007 0.00005 -0.00013 -0.00003 0.00008 -0.00002 0.00009 0.00017 0.00000 -0.00012 0.00003 -0.00006 0.00004 0.00003 0.00003 -0.00009 0.00004 -0.00002 -0.00013 0.00061 -0.00039 -0.00029 0.00000 0.00029 0.00032 -0.00002 0.00011 -0.00016 -0.00031 0.00008 0.00017 -0.00013 -0.00015 -0.00002 -0.00009 0.00023 0.00042 -0.00004 -0.00037 -0.00002 -0.00014 0.00014 -0.00011 -0.00003 -0.00018 0.00003 0.00024 0.00005 0.00012 0.00013 -0.00023 -0.00004 -0.00004 0.00004 -0.00021 0.00010 -0.00003 0.00010 0.00001 0.00005 0.00000 -0.00007 -0.00012 0.00017 -0.00006 0.00008 0.00023 0.00015 -0.00038 -0.00006 0.00021 -0.00015 0.00007 -0.00007 0.00000 0.00003 -0.00016 0.00013 0.00004 -0.00018 0.00014 0.00012 -0.00027 0.00015 -0.00010 0.00007 0.00004 -0.00173 -0.00172 -0.00158 -0.00121 -0.00120 -0.00106 0.00038 0.00004 -0.00026 -0.00060 0.00040 0.00075 0.00047 0.00082 -0.00081 -0.00088 -0.00088 -0.00095 -0.00016 -0.00015 -0.00029 -0.00027 -0.00026 -0.00039 -0.00003 -0.00002 -0.00016 0.00034 0.00012 0.00016 0.00063 0.00041 0.00044 0.00018 -0.00004 -0.00001 0.00009 0.00015 0.00021 0.00003 0.00009 0.00015 0.00025 0.00030 0.00037 -0.00064 -0.00078 -0.00077 -0.00041 -0.00055 -0.00053 -0.00033 -0.00048 -0.00046 -0.00051 -0.00057 -0.00066 -0.00060 -0.00066 -0.00075 -0.00039 -0.00045 -0.00054 -0.00025 -0.00042 -0.00042 -0.00002 -0.00019 -0.00019 -0.00001 -0.00018 -0.00018 0.00081 0.00085 0.00101 0.00087 0.00091 0.00107 0.00099 0.00103 0.00119 -0.00011 -0.00018 -0.00005 -0.00011 0.00007 0.00006 0.00000 -0.00001 0.00006 0.00002 0.00012 0.00009 0.00004 0.00000 0.00005 0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00006 0.00001 -0.00001 2.39899 2.80319 2.63357 1.93140 2.66472 2.68598 1.93167 2.93283 2.94398 2.08925 2.93372 2.09319 2.09270 2.92935 2.09011 2.09691 2.93110 2.09936 2.09383 2.93130 2.09636 2.09320 2.92501 2.09568 2.09810 2.09574 2.09812 2.68917 2.68666 2.66330 2.07607 2.66746 2.06219 2.67287 2.07094 2.67205 2.07140 2.06949 2.11637 2.04436 2.10758 2.23459 2.04399 2.00442 1.92050 1.91825 1.83359 2.00811 1.89024 1.88440 2.03456 1.87280 1.89105 1.92923 1.88004 1.84718 2.01991 1.86416 1.89852 1.92969 1.89119 1.85322 1.97487 1.93771 1.89470 1.91628 1.88462 1.85053 1.97983 1.92743 1.89280 1.92540 1.88370 1.84918 2.02238 1.90514 1.88059 1.88986 1.90481 1.85400 2.02578 1.90456 1.88250 1.88668 1.90387 1.85304 2.13712 2.16769 1.97828 2.04542 2.15377 2.08399 2.10311 2.09094 2.08914 2.08250 2.08019 2.12048 2.10008 2.08463 2.09847 2.11978 2.07282 2.09059 2.07691 2.10179 2.10448 2.55659 -1.49782 0.52545 -0.76819 1.46058 -2.79934 -0.02801 3.12770 -2.97981 0.17590 0.07433 -3.08167 -3.04512 0.08207 3.13915 0.00100 -0.02417 3.12088 1.49389 -0.67932 -2.66650 -0.68413 -2.85734 1.43866 -2.79398 1.31599 -0.67119 -2.86516 1.26138 -0.73208 -0.68597 -2.84261 1.44712 1.42706 -0.72958 -2.72304 1.52067 -0.64320 -2.67076 -2.61832 1.50099 -0.52657 -0.60791 -2.77178 1.48385 1.52286 -0.64880 -2.66791 -2.63839 1.47314 -0.54597 -0.61411 -2.78577 1.47831 -1.21966 2.92521 0.91899 0.95590 -1.18242 3.09455 2.96601 0.82770 -1.17852 -1.23088 2.91621 0.91040 0.94188 -1.19422 3.08315 2.95472 0.81862 -1.18720 0.91563 3.06112 -1.21438 3.06199 -1.07571 0.93198 -1.21018 0.93531 2.94300 -3.13597 0.00491 0.00232 -3.13999 3.13398 -0.01303 -0.00410 3.13208 0.00063 -3.14131 -3.14025 0.00099 0.00302 -3.14069 -3.13303 0.00645 -0.00175 3.14142 3.14020 0.00019 -0.00008 3.13992 -3.13954 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000028 0.006454 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.599123e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 11 4 11 31 11 12 32 5 6 18 7 19 20 8 21 22 9 23 24 10 25 26 10 27 28 29 30 13 14 15 33 16 34 17 35 17 36 37 1.2698 1.4836 1.3934 1.0221 1.41 1.4215 1.0222 1.5518 1.5578 1.1056 1.5525 1.1077 1.1074 1.5502 1.106 1.1096 1.5511 1.1109 1.108 1.5512 1.1093 1.1076 1.5479 1.109 1.1102 1.109 1.1102 1.423 1.4217 1.4094 1.0986 1.4116 1.0912 1.4144 1.0959 1.414 1.0961 1.0951 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 4 4 11 11 11 12 2 2 2 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 1 1 2 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 31 31 12 32 32 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 2 3 3 13 14 14 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 121.2665 117.0979 120.7778 128.0489 117.1117 114.8286 110.0179 109.9091 105.0509 115.0658 108.3204 107.9638 116.5617 107.3111 108.3579 110.5376 107.7236 105.8224 115.7085 106.811 108.7984 110.5645 108.3655 106.1737 113.1579 111.0244 108.5682 109.793 107.9671 106.0249 113.4286 110.4267 108.4624 110.3196 107.9301 105.9484 115.8856 109.1508 107.7518 108.2751 109.1369 106.2234 116.069 109.1272 107.8657 108.0891 109.0872 106.1668 122.435 124.1908 113.3686 117.1972 123.3902 119.4124 120.4951 119.8063 119.6985 119.3166 119.1954 121.4872 120.3238 119.451 120.2253 121.4476 118.7791 119.7733 119.0042 120.4197 120.5761 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 11 31 31 31 4 4 31 31 12 12 32 32 11 11 32 32 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 3 3 14 14 3 3 13 13 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 6 18 5 6 18 1 3 1 3 1 2 1 2 13 14 13 14 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 146.581 -85.7202 30.1964 -43.9449 83.754 -160.3295 -1.627 179.2016 -170.7159 10.1127 4.2357 -176.6098 -174.4996 4.6549 179.9064 0.108 -1.334 178.8676 85.6031 -38.9135 -152.7629 -39.1822 -163.6988 82.4518 -160.0812 75.4022 -38.4472 -164.1812 72.2652 -41.9538 -39.339 -162.8926 82.8884 81.7545 -41.7991 -156.0181 87.1227 -36.8615 -153.0353 -150.0206 85.9952 -30.1786 -34.8446 -158.8288 84.9975 87.2901 -37.1286 -152.8158 -151.1452 84.4362 -31.2511 -35.1672 -159.5858 84.7269 -69.8522 167.635 52.6923 54.8032 -67.7097 177.3476 169.9623 47.4494 -67.4933 -70.51 167.1103 52.1858 53.9667 -68.413 176.6624 169.2935 46.9137 -68.0108 52.415 175.3402 -69.637 175.3892 -61.6857 53.3372 -69.3952 53.53 168.5528 -179.6713 0.2917 0.1354 -179.9016 179.5597 -0.75 -0.2344 179.4559 0.0331 -179.9852 -179.93 0.0518 0.1706 -179.9482 -179.5124 0.3688 -0.0996 179.99 179.9188 0.0083 -0.0029 179.9074 -179.883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:9,10,17,7,8,15,16,5,6,13,14,4,12,11,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3,14.3,17.1/rA:37O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s8s9;s1s2s3;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311292 0.000000 2.347469 2.290785 0.000000 2.865054 1.449962 3.674831 0.000000 4.219844 2.452351 4.661616 1.533127 0.000000 3.436891 2.434306 4.393305 1.532940 2.602998 0.000000 5.345970 3.263809 5.395827 2.583027 1.528029 3.014081 0.000000 4.785557 3.808375 5.894587 2.585043 2.996687 1.526224 3.107111 0.000000 6.213968 4.389768 6.608255 3.378820 2.543538 3.226697 1.527885 2.579367 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13242 0.85928 0.96760 0.83877 1.30017 1.04358 1.07693 0.42661 0.22995 0.38471 1.15909 0.83117 0.81744 0.71733 0.95902 0.99395 1.18108 0.14139 0.17539 0.47282 1.15906 0.83119 0.81701 0.74143 0.97156 0.99338 1.17939 0.16616 0.18433 0.46560 1.17431 0.81410 0.73421 0.54658 0.80238 0.89427 0.91533 0.00862 0.06209 0.09080 1.17425 0.81416 0.72389 0.64008 0.90750 0.88625 0.88896 0.13527 0.14868 0.15353 1.17426 0.81415 0.72669 0.60642 0.88360 0.91705 0.87901 0.08236 0.22010 0.13598 1.17425 0.81422 0.72571 0.60692 0.87958 0.90036 0.89919 0.09462 0.15550 0.12521 1.17425 0.81422 0.72448 0.61078 0.86606 0.89586 0.91920 0.06891 0.13827 0.16132 1.17427 0.81423 0.72700 0.59983 0.87902 0.88867 0.90569 0.14144 0.11950 0.16479 1.17427 0.81423 0.72722 0.60069 0.90864 0.87378 0.89095 0.15016 0.08656 0.17511 1.17440 0.81438 0.79154 0.09234 0.86410 0.86468 0.79958 0.12246 0.06072 0.14271 1.17435 0.81404 0.77107 0.24559 0.82074 0.95317 0.82942 -0.09747 -0.15844 0.15062 1.17427 0.81411 0.74586 0.52124 0.92775 0.91388 0.82188 0.11988 0.17621 0.25168 1.17427 0.81407 0.75129 0.52989 0.94524 0.92359 0.79421 0.03681 0.14606 0.22722 1.17438 0.81414 0.75702 0.49757 0.92387 0.92123 0.77807 0.02668 0.08505 0.22887 1.17439 0.81407 0.75594 0.52347 0.92848 0.92497 0.76753 -0.00597 0.13502 0.22797 1.17436 0.81416 0.75333 0.50812 0.94066 0.90255 0.79052 0.15611 -0.00155 0.22187 0.51817 0.21798 0.51735 0.26219 0.51825 0.27190 0.51761 0.23720 0.51777 0.28764 0.52005 0.29553 0.51997 0.28460 0.51882 0.28236 0.51961 0.28513 0.52044 0.27565 0.51928 0.27748 0.52044 0.27543 0.51944 0.28632 0.50462 0.22444 0.50436 0.21521 0.52061 0.25493 0.51060 0.17736 0.52084 0.25052 0.52093 0.24852 0.52075 0.24974 -2.2640 3.5082 -1.0993 4.3176 -94.7346 -98.1276 -105.7136 1.3057 -2.2794 -1.8031 4.7907 1.3977 -6.1884 1.3057 -2.2794 -1.8031 70.6161 8.1836 6.2495 29.0258 -8.2491 1.1248 -1.6511 -0.2172 -4.7152 -9.8620 -7849.5935 -747.5551 -379.7978 1.2756 -76.4084 10.6184 -8.6334 -5.1086 0.0229 -1424.7897 -1494.3474 -190.8589 -54.9979 -9.1415 7.1825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:9,10,17,7,8,15,16,5,6,13,14,4,12,11,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3,14.3,17.1/rA:37O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s8s9;s1s2s3;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334905 0.000000 2.369049 2.342684 0.000000 2.851421 1.483591 3.738814 0.000000 4.231604 2.487063 4.761491 1.551844 0.000000 3.447008 2.490333 4.467394 1.557791 2.623601 0.000000 5.403827 3.340470 5.555918 2.640673 1.552509 3.053979 0.000000 4.796874 3.889586 5.994695 2.631562 3.037901 1.550236 3.156938 0.000000 6.274507 4.489363 6.776148 3.452681 2.590422 3.278256 1.551110 2.629191 0.000000 5.984137 4.559595 6.753038 3.447940 3.264745 2.592632 2.626482 1.551205 1.547914 0.000000 1.269751 1.393419 1.409965 2.507700 3.733685 3.285755 4.722132 4.770283 5.798254 5.688665 0.000000 3.001475 3.715704 1.421483 5.032405 6.133439 5.653573 6.973214 7.189085 8.163763 8.048681 2.545423 0.000000 4.402202 4.741459 2.427837 6.164289 7.114812 6.793346 7.795307 8.339948 9.073115 9.049919 3.780718 1.422955 0.000000 2.917108 4.440416 2.503260 5.518306 6.780213 6.025228 7.780138 7.498652 8.839919 8.566892 3.073876 1.421720 2.456235 0.000000 5.398185 6.071190 3.730492 7.452565 8.464799 8.025041 9.188663 9.572500 10.443083 10.354808 4.994153 2.459012 1.409418 2.836483 0.000000 4.277767 5.836663 3.771874 6.928698 8.185469 7.387865 9.173835 8.852373 10.240916 9.936548 4.480984 2.445229 2.811702 1.411586 2.437121 0.000000 5.358816 6.543587 4.265434 7.793338 8.948254 8.295129 9.817443 9.811295 10.982389 10.765534 5.288154 2.845636 2.449484 2.464712 1.414406 1.414036 0.000000 2.442531 2.067667 3.930484 1.105592 2.170058 2.170577 3.535129 3.040899 4.208496 4.139377 2.565124 5.063205 6.319234 5.301852 7.514900 6.685650 7.683452 0.000000 4.304179 2.544829 4.522143 2.158261 1.107661 3.525993 2.200860 4.124582 3.490066 4.336285 3.685143 5.867441 6.748471 6.603444 8.095289 7.973515 8.647189 2.574616 0.000000 4.718848 3.384341 5.627406 2.171861 1.107379 3.043480 2.164097 2.997470 2.631617 3.305903 4.476139 6.942512 8.008047 7.440304 9.320692 8.839633 9.701596 2.352119 1.766941 0.000000 2.942066 2.800911 4.324129 2.155595 3.516906 1.106016 4.137459 2.197963 4.346503 3.494366 3.112879 5.311658 6.543719 5.451541 7.661828 6.756398 7.764325 2.342916 4.302830 3.856343 0.000000 3.912047 2.594007 4.378447 2.184466 3.054997 1.109591 3.029605 2.172181 3.336484 2.649070 3.463826 5.579071 6.561631 6.126123 7.816947 7.454372 8.219135 3.052720 3.880088 3.715289 1.771483 0.000000 5.274623 3.069686 5.083589 2.773932 2.209498 2.970149 1.110895 3.398033 2.192489 2.851292 4.434032 6.484685 7.199906 7.391881 8.593862 8.751610 9.298980 3.835011 2.734024 3.076287 4.007639 2.557874 0.000000 6.176264 4.034767 6.104810 3.519215 2.175661 4.138424 1.108008 4.211462 2.166547 3.541038 5.410301 7.522022 8.228016 8.424510 9.633392 9.798774 10.355318 4.328717 2.357457 2.655409 5.205371 4.086563 1.772386 0.000000 4.894501 4.189293 6.345004 2.748212 2.945049 2.198677 3.393049 1.109311 2.856681 2.198159 5.022376 7.528420 8.746723 7.749459 9.968227 9.110454 10.141161 2.821345 3.978037 2.518652 2.711838 3.077658 3.929425 4.329166 0.000000 5.210560 4.655178 6.554126 3.512433 4.122860 2.172020 4.212308 1.107647 3.541323 2.165879 5.341329 7.632981 8.812287 7.806573 9.969784 9.097345 10.107666 3.790114 5.193816 4.052552 2.357500 2.659834 4.336617 5.270845 1.769940 0.000000 7.247853 5.326403 7.531363 4.447586 3.526256 4.209250 2.182764 3.552244 1.109002 2.168532 6.671455 8.928579 9.734204 9.697101 11.118571 11.084749 11.746516 5.272847 4.288653 3.636984 5.277956 4.053656 2.570707 2.409930 3.877529 4.326523 0.000000 6.604362 5.001728 7.338036 3.795762 2.752594 3.811955 2.165328 2.956274 1.110224 2.180687 6.262427 8.715973 9.693886 9.308564 11.054556 10.719446 11.530853 4.313604 3.582305 2.344237 4.808264 4.136088 3.090706 2.520878 2.757684 3.857386 1.774954 0.000000 6.912869 5.630692 7.823296 4.441431 4.196220 3.526016 3.548707 2.182561 2.166109 1.109029 6.718415 9.096485 10.125099 9.548926 11.413771 10.908002 11.780673 5.004688 5.265206 4.022827 4.289132 3.650554 3.869734 4.324947 2.582082 2.405744 2.486947 2.446945 0.000000 6.136161 4.617507 6.626375 3.794621 3.799827 2.754607 2.954273 2.166921 2.180046 1.110231 5.716817 7.888735 8.789496 8.483226 10.080161 9.813861 10.554051 4.637164 4.804259 4.108089 3.594420 2.359765 2.750516 3.859989 3.094900 2.525608 2.447888 3.087618 1.774322 0.000000 3.244039 1.022078 2.517443 2.151073 2.682487 2.971832 3.105838 4.292474 4.405341 4.638509 2.108031 3.930353 4.695561 4.906941 6.086964 6.246201 6.760989 2.966170 2.633560 3.740318 3.469457 2.720080 2.583514 3.662895 4.724147 5.100889 5.073994 5.057863 5.744902 4.536935 0.000000 3.246279 2.457979 1.022218 3.941324 4.705461 4.718605 5.287060 6.210580 6.612732 6.746487 2.084850 2.070228 2.523934 3.377179 3.930679 4.515434 4.752365 4.348250 4.372283 5.679556 4.786644 4.459245 4.713930 5.708310 6.622861 6.857480 7.255155 7.242057 7.846596 6.547079 2.207925 0.000000 4.912346 4.721169 2.637144 6.199562 6.969469 6.870571 7.482167 8.394904 8.824696 8.926896 4.044782 2.187647 1.098594 3.452216 2.174308 3.910290 3.442187 6.512976 6.545558 7.938277 6.786822 6.520035 6.820282 7.809852 8.850669 8.945666 9.388165 9.495531 10.022864 8.612175 4.444215 2.281980 0.000000 2.192580 4.159299 2.746357 4.996466 6.341001 5.448165 7.445287 6.839654 8.387238 8.032011 2.775006 2.173860 3.441356 1.091247 3.927651 2.189181 3.458438 4.623144 6.266851 6.880488 4.773900 5.713917 7.166663 8.163258 7.006429 7.095463 9.312593 8.777848 8.959540 8.044204 4.821754 3.747897 4.348739 0.000000 6.432681 6.906728 4.596508 8.333314 9.260336 8.914679 9.890402 10.464619 11.186879 11.156124 5.931005 3.447435 2.169393 3.932327 1.095881 3.435055 2.182216 8.465027 8.842125 10.160089 8.610441 8.626785 9.243306 10.265070 10.897260 10.884062 11.797398 11.835499 12.228460 10.827337 6.802209 4.609936 2.492523 5.023453 0.000000 4.701603 6.542323 4.661054 7.490498 8.807651 7.878034 9.872294 9.272250 10.855233 10.462648 5.154246 3.433228 3.907808 2.164225 3.432316 1.096121 2.177223 7.124015 8.648735 9.368764 7.138198 8.040530 9.509808 10.546824 9.470933 9.430073 11.747186 11.279290 11.382447 10.388493 7.060652 5.486916 5.006399 2.509452 4.344880 0.000000 6.371830 7.635132 5.360456 8.869498 10.035803 9.342918 10.912228 10.849555 12.070257 11.826725 6.367208 3.940769 3.443093 3.455574 2.183679 2.185013 1.095138 8.728478 9.726966 10.774790 8.770569 9.267205 10.386837 11.447567 11.175883 11.106347 12.834228 12.617389 12.831568 11.602317 7.853456 5.826744 4.347321 4.363965 2.520577 2.515428 0.000000 1.5106161 0.1600331 0.1527122 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= 201 201 201 201 201 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8715 LenP2D= 28141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.826349031982 -728.803910704387 0.022438327595 -729.129263672355 -0.325352967968 -729.090117875145 0.039145797210 -729.220705268077 -0.130587392932 -729.253553176470 -0.032847908393 -729.254212681164 -0.000659504695 -729.254344105602 -0.000131424438 -729.254348528957 -0.000004423355 -729.254524399973 -0.000175871016 -729.254524899069 -0.000000499096 -729.254524967754 -0.000000068686 -729.254525188858 -0.000000221104 -729.254525200337 -0.000000011479 -729.254525201884 -0.000000001546 -729.254525202030 -0.000000000146 -729.254525202053 -0.000000000023 -729.254525202066 -0.000000000014 -729.254525202 18 7.265739127147e+02 -4.029903706600e+03 1.407829927493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.90728106e-01 1.38025033e+00 -4.32511553e-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 8 7 7 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 1 1 0.004988605 -0.048505874 0.016654711 0.012323023 0.005038678 0.001518320 0.008970463 0.008295673 -0.003932244 -0.000493654 -0.006588994 0.007628896 0.002490940 0.003980437 -0.000576854 -0.000264397 -0.009671610 -0.000593627 -0.006984044 0.003324316 0.008448683 -0.000095461 -0.001978191 -0.009614297 -0.003276209 0.004543956 -0.007332766 -0.008308097 -0.002527724 0.002239724 -0.017087515 0.044598402 -0.014209457 -0.037360896 -0.004109952 0.004888019 0.009548544 0.016787730 -0.006469050 0.017730158 -0.030090316 0.007971696 0.005044733 0.007703168 -0.003014461 0.003899957 -0.001749632 0.000136914 0.017880452 -0.003326563 -0.000724145 0.004331237 -0.004380154 0.002707817 0.006191342 0.000456804 0.004768742 -0.004730518 -0.002633030 0.002130862 0.006205824 -0.002641371 0.000798144 -0.000475953 0.005646071 -0.004221693 0.004102572 0.001666381 -0.007692245 -0.000963090 0.007478031 0.001543731 -0.002062967 -0.001789005 0.007391903 -0.001563920 -0.006767537 -0.002349772 -0.005873649 0.004938999 -0.003237270 -0.001950415 -0.001361016 0.007619638 -0.007649304 -0.002278148 -0.002260215 0.004116515 0.001065052 -0.006653153 -0.003903565 0.004736432 -0.001585971 0.000344799 0.003730501 -0.000552675 -0.004095541 0.006211839 -0.001590901 -0.012758280 0.001774563 0.000803030 0.003661112 0.004942088 -0.001973384 0.001323507 -0.005835462 0.001768591 0.006743691 -0.000684542 -0.000435242 0.048505874 0.009878666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.268725788272 -729.268917889577 -0.000192101305 -729.268916528633 0.000001360944 -729.268993874142 -0.000077345509 -729.268994066576 -0.000000192434 -729.268993724393 0.000000342183 -729.268994542708 -0.000000818315 -729.268994554775 -0.000000012066 -729.268994555058 -0.000000000283 -729.268994555108 -0.000000000050 -729.268994555130 -0.000000000022 -729.268994555 11 7.254592854189e+02 -3.994352956967e+03 1.390738304002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.724648 -14.035897 -14.019265 -10.024886 -9.949942 -9.935045 -9.903311 -9.902483 -9.898238 -9.897718 -9.896512 -9.894401 -9.893368 -9.891012 -9.890402 -9.889542 -9.887169 -0.954733 -0.861520 -0.837369 -0.762342 -0.740615 -0.689790 -0.685988 -0.669229 -0.661446 -0.595150 -0.586261 -0.566178 -0.552006 -0.529632 -0.506727 -0.503944 -0.493580 -0.473531 -0.436526 -0.427505 -0.411544 -0.411219 -0.390421 -0.384838 -0.383266 -0.379747 -0.368057 -0.358838 -0.356148 -0.350209 -0.342911 -0.332910 -0.323725 -0.312492 -0.303603 -0.296428 -0.293741 -0.280153 -0.279252 -0.270508 -0.266438 -0.261486 -0.219170 -0.212502 -0.204686 -0.182852 -0.031049 -0.029572 0.020860 0.030511 0.071664 0.083010 0.089518 0.094321 0.098921 0.107485 0.112616 0.115566 0.129438 0.132010 0.134385 0.138193 0.140013 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1.567785 1.730536 22.298982 22.406027 22.471993 22.552282 22.553747 22.565132 22.591450 22.640124 22.658868 22.665777 22.680470 22.682607 22.697920 22.777931 31.485899 31.530823 41.568137 29.117673 22.045090 22.045593 15.959851 15.957475 15.959863 15.954948 15.956311 15.958561 15.955927 15.957275 15.956264 15.958650 15.958727 15.958356 15.954597 15.957403 2.319816 2.192538 1.907856 1.531243 1.373902 1.510160 1.389220 1.601074 1.679028 1.568120 1.373033 1.563059 1.451233 1.539968 1.447350 1.245457 1.496898 1.277692 1.150465 1.129165 1.098870 1.183852 1.360090 1.276019 1.191180 1.278320 1.266820 1.189501 1.068112 1.593462 1.765837 1.118036 1.139659 1.427070 1.340046 1.361142 1.280044 1.239367 1.106275 1.318025 1.293738 1.444201 1.147634 2.112202 2.220833 1.549471 1.476990 1.559740 2.130764 1.315665 1.240398 1.202595 0.949156 1.279636 1.124862 1.164204 1.734297 1.227207 1.065137 1.529018 1.313062 1.161158 1.160401 1.187019 1.288799 1.583486 1.348783 1.344137 1.366009 1.504035 1.357917 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57.406195 57.412093 57.391611 57.378658 57.392389 57.386502 57.396160 57.373247 57.381131 80.071843 80.073459 105.845670 7.254592854189D+02 PT2235.700S Wed May 3 06:27:45 2017 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 O N N 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 H H -0.260037 -0.448693 -0.509122 -0.042682 -0.472571 -0.439636 -0.375562 -0.373352 -0.414442 -0.401603 0.273108 0.496898 -0.466755 -0.342650 -0.206882 -0.245867 -0.260131 0.263849 0.220466 0.209854 0.245191 0.194590 0.184416 0.195422 0.198815 0.195268 0.203913 0.203237 0.204133 0.194242 0.270942 0.280432 0.224459 0.312036 0.228647 0.230548 0.229516 0.00000 -9.93505 -9.90331 -9.90248 -9.89824 -9.89772 -9.89651 -9.89440 -9.89337 -9.89101 -9.89040 -9.88954 -9.88717 -0.95473 -0.86152 -0.83737 -0.76234 -0.74061 -0.68979 -0.68599 -0.66923 -0.66145 -0.59515 -0.58626 -0.56618 -0.55201 -0.52963 -0.50673 -0.50394 -0.49358 -0.47353 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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 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 -18.72465 -14.03590 -14.01927 -10.02489 -9.94994 -9.93505 -9.90331 -9.90248 -9.89824 -9.89772 -9.89651 -9.89440 -9.89337 -9.89101 -9.89040 -9.88954 -9.88717 -0.95473 -0.86152 -0.83737 -0.76234 -0.74061 -0.68979 -0.68599 -0.66923 -0.66145 -0.59515 -0.58626 -0.56618 -0.55201 -0.52963 -0.50673 -0.50394 -0.49358 -0.47353 -0.43653 -0.42750 -0.41154 -0.41122 -0.39042 -0.38484 -0.38327 -0.37975 -0.36806 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0.72382 0.62913 0.86845 0.89168 0.88989 0.09551 0.15642 0.12568 1.17430 0.81424 0.72293 0.63139 0.85204 0.88807 0.91316 0.06656 0.14289 0.16199 1.17433 0.81425 0.72562 0.61881 0.87057 0.87636 0.89894 0.14525 0.11506 0.16305 1.17433 0.81425 0.72575 0.61949 0.89834 0.86401 0.88362 0.14376 0.09019 0.17709 1.17447 0.81440 0.79134 0.12408 0.85293 0.85212 0.79203 0.11334 0.05914 0.15124 1.17442 0.81412 0.76784 0.30162 0.80955 0.94076 0.81337 -0.09568 -0.16720 0.16399 1.17434 0.81413 0.74604 0.54356 0.91542 0.90236 0.81124 0.11793 0.16739 0.26078 1.17435 0.81410 0.75151 0.54877 0.93407 0.90669 0.78601 0.05379 0.14374 0.23313 1.17442 0.81417 0.75668 0.51097 0.91445 0.91710 0.77067 0.03282 0.07200 0.23516 1.17443 0.81412 0.75593 0.53172 0.91413 0.92374 0.76237 -0.01744 0.12448 0.23100 1.17440 0.81420 0.75254 0.52580 0.93144 0.89522 0.78381 0.14966 0.00250 0.23285 0.51327 0.22693 0.51299 0.27106 0.51391 0.28331 0.51354 0.24301 0.51327 0.30770 0.51403 0.31007 0.51500 0.29034 0.51342 0.29410 0.51480 0.28959 0.51503 0.28498 0.51402 0.29077 0.51499 0.28524 0.51409 0.29855 0.49899 0.22527 0.50021 0.21567 0.51634 0.27187 0.50557 0.18688 0.51648 0.26114 0.51608 0.26084 0.51598 0.25818 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 O N N 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 H H -0.296101 -0.440600 -0.498934 -0.043659 -0.446840 -0.414035 -0.369141 -0.367574 -0.402240 -0.390824 0.274909 0.477227 -0.453192 -0.346164 -0.198440 -0.214466 -0.262411 0.259804 0.215955 0.202777 0.243448 0.179028 0.175897 0.194660 0.192481 0.195605 0.199995 0.195214 0.199772 0.187360 0.275737 0.284122 0.211794 0.307550 0.222374 0.223074 0.225841 0.00000 -9.70613919e-01 1.42771121e+00 -5.08976374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4671 3.6289 -1.2937 4.5748 -94.0150 -97.5795 -106.9209 1.4113 -2.3753 -1.2851 5.4901 1.9256 -7.4158 1.4113 -2.3753 -1.2851 65.5445 7.1869 4.1096 28.8406 -7.8651 -4.0483 -4.6266 -0.2828 -5.4895 -8.7129 -8087.5058 -757.4334 -387.9068 11.3996 -86.0539 28.0283 -14.6432 -0.5820 -7.5411 -1469.4445 -1558.0363 -197.4016 -52.3217 -7.4583 14.3496 0 -729.2689946 6.071E-9 6.804E-5 4.0817881,1.4316439,-5.513432,1.0492968,-1.7659432,-0.9554686 C01 [X(C14H20N2O1)] -0.9706139 1.4277112 -0.5089764 @ -0.000014674 0.000257924 -0.000090501 -0.000216267 0.000039856 -0.000067388 0.000126392 0.000118958 -0.000062422 0.000201439 0.000029369 0.000007078 -0.000065195 0.000051017 0.000003777 -0.000083419 -0.000061960 0.000000012 -0.000030935 -0.000009756 0.000006787 0.000033599 0.000039451 -0.000026189 0.000010337 -0.000001413 -0.000044730 -0.000024470 0.000008887 0.000048182 0.000062741 -0.000392444 0.000185102 -0.000178544 -0.000083806 0.000033659 0.000112456 0.000018078 -0.000026628 0.000098590 -0.000032131 0.000010546 -0.000052260 -0.000014297 0.000011625 0.000003774 0.000087339 -0.000018052 -0.000004054 -0.000044349 0.000014955 -0.000013641 0.000017130 0.000005339 0.000011009 0.000011897 -0.000015565 -0.000016113 -0.000013003 -0.000009983 0.000000519 -0.000010166 0.000017675 -0.000002606 0.000029634 -0.000003097 0.000015156 -0.000002597 -0.000025119 0.000020049 0.000002710 -0.000003842 -0.000012773 -0.000000502 0.000020567 0.000008858 -0.000006221 -0.000003416 0.000003181 -0.000008138 0.000000903 0.000000999 -0.000003428 0.000016541 0.000013497 -0.000005725 -0.000000636 0.000024420 0.000002541 -0.000017541 0.000057585 -0.000011313 -0.000000780 -0.000008149 -0.000011773 0.000011458 -0.000007269 -0.000000947 -0.000011094 -0.000032509 0.000013057 0.000009706 -0.000009553 0.000009755 -0.000006134 -0.000021916 -0.000017515 0.000020077 -0.000010252 -0.000006121 0.000009129 212.16259999999988 AuxInfo=1/0/N:9,10,17,7,8,15,16,5,6,13,14,4,12,11,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3,14.3,17.1/rA:37O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s8s9;s1s2s3;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000029427 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:9,10,17,7,8,15,16,5,6,13,14,4,12,11,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3,14.3,17.1/rA:37O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s8s9;s1s2s3;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2926.inp" -scrdir="/scratch/" chk=000029427-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 000029427 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 16 14 14 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 1 1 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 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 1.0078250 1.0078250 0 2 2 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 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 (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| 0.000396 0.000071 0.101368 0.028186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.054527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.8863674923 210 488 210 63 63 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 37 37 37 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 0 212.16259999999988 AuxInfo=1/0/N:9,10,17,7,8,15,16,5,6,13,14,4,12,11,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3,14.3,17.1/rA:37O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s8s9;s1s2s3;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334906 0.000000 2.369049 2.342684 0.000000 2.851422 1.483591 3.738814 0.000000 4.231604 2.487063 4.761491 1.551844 0.000000 3.447009 2.490334 4.467394 1.557790 2.623601 0.000000 5.403828 3.340470 5.555919 2.640673 1.552509 3.053979 0.000000 4.796874 3.889586 5.994696 2.631561 3.037902 1.550236 3.156939 0.000000 6.274507 4.489363 6.776148 3.452681 2.590422 3.278256 1.551110 2.629191 0.000000 5.984137 4.559595 6.753038 3.447940 3.264745 2.592631 2.626482 1.551205 1.547915 0.000000 1.269752 1.393419 1.409964 2.507700 3.733685 3.285756 4.722132 4.770284 5.798254 5.688665 0.000000 3.001475 3.715704 1.421483 5.032405 6.133438 5.653574 6.973214 7.189086 8.163763 8.048680 2.545423 0.000000 4.402201 4.741458 2.427836 6.164289 7.114811 6.793345 7.795307 8.339948 9.073115 9.049918 3.780717 1.422955 0.000000 2.917108 4.440416 2.503260 5.518306 6.780213 6.025229 7.780139 7.498652 8.839919 8.566892 3.073876 1.421720 2.456235 0.000000 5.398185 6.071190 3.730492 7.452565 8.464798 8.025041 9.188662 9.572499 10.443082 10.354807 4.994152 2.459012 1.409418 2.836483 0.000000 4.277767 5.836663 3.771874 6.928698 8.185469 7.387865 9.173836 8.852373 10.240917 9.936548 4.480984 2.445229 2.811703 1.411586 2.437121 0.000000 5.358816 6.543587 4.265434 7.793338 8.948254 8.295130 9.817443 9.811295 10.982390 10.765534 5.288154 2.845637 2.449485 2.464712 1.414407 1.414036 0.000000 2.442532 2.067667 3.930484 1.105592 2.170058 2.170577 3.535129 3.040898 4.208496 4.139376 2.565125 5.063205 6.319234 5.301853 7.514900 6.685650 7.683453 0.000000 4.304179 2.544829 4.522143 2.158262 1.107661 3.525993 2.200860 4.124582 3.490066 4.336285 3.685143 5.867441 6.748470 6.603445 8.095288 7.973515 8.647190 2.574617 0.000000 4.718848 3.384341 5.627406 2.171861 1.107379 3.043479 2.164097 2.997470 2.631616 3.305903 4.476138 6.942512 8.008046 7.440304 9.320691 8.839633 9.701596 2.352118 1.766941 0.000000 2.942067 2.800911 4.324129 2.155595 3.516906 1.106017 4.137458 2.197963 4.346503 3.494366 3.112879 5.311658 6.543718 5.451541 7.661827 6.756399 7.764326 2.342916 4.302830 3.856343 0.000000 3.912047 2.594008 4.378448 2.184465 3.054998 1.109591 3.029606 2.172182 3.336484 2.649070 3.463826 5.579071 6.561631 6.126123 7.816946 7.454372 8.219135 3.052720 3.880089 3.715288 1.771482 0.000000 5.274624 3.069687 5.083590 2.773933 2.209498 2.970149 1.110896 3.398034 2.192489 2.851292 4.434032 6.484685 7.199906 7.391881 8.593861 8.751611 9.298981 3.835011 2.734025 3.076287 4.007639 2.557875 0.000000 6.176265 4.034767 6.104810 3.519216 2.175661 4.138423 1.108009 4.211462 2.166547 3.541039 5.410302 7.522022 8.228016 8.424511 9.633391 9.798775 10.355319 4.328717 2.357458 2.655409 5.205371 4.086563 1.772386 0.000000 4.894501 4.189293 6.345004 2.748211 2.945049 2.198676 3.393049 1.109310 2.856681 2.198158 5.022376 7.528420 8.746722 7.749459 9.968226 9.110454 10.141161 2.821344 3.978037 2.518652 2.711839 3.077658 3.929425 4.329166 0.000000 5.210561 4.655178 6.554127 3.512433 4.122860 2.172020 4.212308 1.107647 3.541323 2.165879 5.341329 7.632981 8.812287 7.806574 9.969784 9.097345 10.107667 3.790114 5.193817 4.052552 2.357500 2.659834 4.336617 5.270845 1.769941 0.000000 7.247853 5.326403 7.531363 4.447586 3.526255 4.209249 2.182763 3.552244 1.109002 2.168532 6.671454 8.928578 9.734203 9.697100 11.118570 11.084749 11.746516 5.272846 4.288653 3.636983 5.277955 4.053656 2.570707 2.409929 3.877529 4.326523 0.000000 6.604362 5.001729 7.338037 3.795762 2.752595 3.811954 2.165328 2.956274 1.110224 2.180687 6.262427 8.715973 9.693886 9.308565 11.054555 10.719446 11.530854 4.313603 3.582306 2.344237 4.808264 4.136089 3.090706 2.520879 2.757684 3.857386 1.774953 0.000000 6.912869 5.630693 7.823297 4.441431 4.196221 3.526016 3.548707 2.182561 2.166109 1.109029 6.718416 9.096485 10.125099 9.548926 11.413770 10.908002 11.780673 5.004688 5.265206 4.022827 4.289132 3.650555 3.869734 4.324947 2.582082 2.405744 2.486947 2.446945 0.000000 6.136162 4.617507 6.626375 3.794621 3.799827 2.754607 2.954272 2.166921 2.180045 1.110231 5.716817 7.888735 8.789496 8.483226 10.080161 9.813861 10.554052 4.637163 4.804259 4.108088 3.594419 2.359766 2.750515 3.859989 3.094900 2.525608 2.447887 3.087617 1.774322 0.000000 3.244040 1.022078 2.517443 2.151073 2.682487 2.971832 3.105838 4.292474 4.405341 4.638509 2.108031 3.930353 4.695560 4.906941 6.086963 6.246201 6.760990 2.966171 2.633560 3.740318 3.469457 2.720081 2.583514 3.662895 4.724147 5.100889 5.073994 5.057863 5.744902 4.536935 0.000000 3.246280 2.457978 1.022219 3.941324 4.705461 4.718606 5.287060 6.210581 6.612732 6.746487 2.084850 2.070229 2.523934 3.377180 3.930678 4.515434 4.752365 4.348251 4.372284 5.679556 4.786644 4.459245 4.713930 5.708311 6.622861 6.857480 7.255155 7.242058 7.846597 6.547079 2.207925 0.000000 4.912346 4.721168 2.637143 6.199562 6.969468 6.870571 7.482167 8.394904 8.824696 8.926896 4.044781 2.187647 1.098593 3.452215 2.174307 3.910290 3.442188 6.512976 6.545557 7.938277 6.786822 6.520035 6.820282 7.809852 8.850669 8.945665 9.388164 9.495531 10.022864 8.612175 4.444215 2.281980 0.000000 2.192580 4.159298 2.746356 4.996466 6.341000 5.448165 7.445287 6.839654 8.387237 8.032010 2.775006 2.173859 3.441356 1.091247 3.927651 2.189182 3.458438 4.623144 6.266851 6.880488 4.773900 5.713916 7.166663 8.163258 7.006428 7.095463 9.312592 8.777847 8.959540 8.044204 4.821754 3.747897 4.348738 0.000000 6.432681 6.906727 4.596508 8.333314 9.260335 8.914679 9.890402 10.464619 11.186879 11.156124 5.931004 3.447435 2.169393 3.932326 1.095881 3.435055 2.182216 8.465027 8.842124 10.160088 8.610440 8.626784 9.243305 10.265070 10.897259 10.884062 11.797397 11.835499 12.228459 10.827336 6.802208 4.609935 2.492523 5.023453 0.000000 4.701602 6.542322 4.661053 7.490498 8.807650 7.878034 9.872294 9.272250 10.855233 10.462647 5.154245 3.433228 3.907807 2.164225 3.432316 1.096121 2.177222 7.124016 8.648735 9.368763 7.138198 8.040529 9.509808 10.546824 9.470933 9.430073 11.747185 11.279290 11.382447 10.388493 7.060652 5.486915 5.006399 2.509452 4.344879 0.000000 6.371829 7.635132 5.360455 8.869498 10.035803 9.342919 10.912228 10.849556 12.070257 11.826725 6.367208 3.940769 3.443093 3.455574 2.183679 2.185012 1.095138 8.728478 9.726966 10.774789 8.770569 9.267205 10.386837 11.447567 11.175883 11.106348 12.834228 12.617389 12.831568 11.602317 7.853456 5.826744 4.347321 4.363966 2.520577 2.515427 0.000000 C14H20N2O 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 0 212.16259999999988 AuxInfo=1/0/N:9,10,17,7,8,15,16,5,6,13,14,4,12,11,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3,14.3,17.1/rA:37O1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7;s8s9;s1s2s3;s3;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5106160 0.1600331 0.1527122 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= 10153 NPrTT= 51138 LenC2= 8715 LenP2D= 28141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.84D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.863150042422 -728.767808422948 0.095341619474 -729.121725266261 -0.353916843313 -729.125101182127 -0.003375915867 -729.193152375349 -0.068051193222 -729.267807487053 -0.074655111704 -729.268645529404 -0.000838042350 -729.268872743088 -0.000227213685 -729.268915600354 -0.000042857266 -729.268917970810 -0.000002370455 -729.269001933378 -0.000083962569 -729.269002378333 -0.000000444955 -729.269002234293 0.000000144040 -729.269002614613 -0.000000380320 -729.269002629881 -0.000000015267 -729.269002630633 -0.000000000752 -729.269002630730 -0.000000000097 -729.269002630745 -0.000000000016 -729.269002631 18 7.254592592850e+02 -3.994352883465e+03 1.390738254057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140838. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 3.65D+02 1.01D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 8.01D+01 2.24D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 3.40D-01 7.76D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 8.35D-05 8.07D-04. 59 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 1.94D-08 1.81D-05. 5 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 1.80D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 8.68D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.809 -3.794 154.862 7.427 11.295 107.214 369.990 -10.984 306.498 20.777 44.958 180.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2285.600S Wed May 3 06:37:31 2017 -18.72465 -14.03590 -14.01927 -10.02489 -9.94994 -9.93505 -9.90331 -9.90248 -9.89824 -9.89772 -9.89651 -9.89440 -9.89337 -9.89101 -9.89040 -9.88954 -9.88717 -0.95473 -0.86152 -0.83737 -0.76234 -0.74061 -0.68979 -0.68599 -0.66923 -0.66145 -0.59515 -0.58626 -0.56618 -0.55201 -0.52963 -0.50673 -0.50394 -0.49358 -0.47353 -0.43653 -0.42750 -0.41154 -0.41122 -0.39042 -0.38484 -0.38327 -0.37975 -0.36806 -0.35884 -0.35615 -0.35021 -0.34291 -0.33291 -0.32373 -0.31249 -0.30360 -0.29643 -0.29374 -0.28015 -0.27925 -0.27051 -0.26644 -0.26149 -0.21917 -0.21250 -0.20469 -0.18285 -0.03105 -0.02957 0.02086 0.03051 0.07166 0.08301 0.08952 0.09432 0.09892 0.10749 0.11262 0.11557 0.12944 0.13201 0.13439 0.13819 0.14001 0.14723 0.15591 0.16008 0.16511 0.16851 0.17069 0.18385 0.18738 0.19241 0.20129 0.20743 0.21679 0.21837 0.22955 0.23240 0.23692 0.24490 0.26019 0.26948 0.27186 0.28417 0.28893 0.29397 0.29830 0.30323 0.30439 0.31076 0.32058 0.32335 0.33011 0.33733 0.33978 0.34485 0.35581 0.36353 0.36874 0.37497 0.37689 0.38691 0.39288 0.39908 0.40209 0.40788 0.40971 0.41707 0.42421 0.43380 0.43876 0.44238 0.44716 0.46823 0.48024 0.48270 0.48630 0.49559 0.51121 0.51691 0.53507 0.54248 0.55638 0.59171 0.60444 0.61501 0.62280 0.63361 0.65047 0.66086 0.67164 0.69182 0.71514 0.74554 0.78254 0.79799 0.80512 0.82257 0.85108 0.86545 0.88589 0.90959 0.91878 0.92673 0.93617 0.95623 0.96907 0.97361 0.98972 1.01274 1.02663 1.03603 1.04911 1.06137 1.09057 1.10909 1.11435 1.12604 1.13386 1.13618 1.15157 1.18150 1.18502 1.19957 1.20386 1.23223 1.28061 1.31126 1.33451 1.38044 1.43803 1.44611 1.48510 1.51293 1.56779 1.73054 22.29898 22.40603 22.47199 22.55228 22.55375 22.56513 22.59145 22.64012 22.65887 22.66578 22.68047 22.68261 22.69792 22.77793 31.48590 31.53082 41.56814 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 O N N 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 H H -0.296122 -0.440607 -0.498974 -0.043750 -0.446714 -0.414015 -0.369166 -0.367600 -0.402226 -0.390799 0.274978 0.477263 -0.453198 -0.346172 -0.198443 -0.214474 -0.262410 0.259808 0.215938 0.202748 0.243453 0.179021 0.175893 0.194656 0.192485 0.195600 0.199990 0.195199 0.199778 0.187359 0.275741 0.284128 0.211798 0.307545 0.222372 0.223077 0.225839 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 O N N C C C C C C C C C C C C C C -0.296122 -0.164865 -0.214846 0.216058 -0.028028 0.008458 0.001382 0.020484 -0.007036 -0.003662 0.274978 0.477263 -0.241399 -0.038627 0.023929 0.008604 -0.036571 0.00000 9.81415314e-01 -1.40946902e+00 -5.38125076e-01 2.50809453e+02 -3.79443808e+00 1.54861986e+02 7.42659167e+00 1.12946287e+01 1.07214179e+02 -7.5965 -3.8426 -0.0010 -0.0008 -0.0007 9.1789 26.1962 31.8051 45.2417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2552 31.5438 45.1583 58.0913 81.8695 110.4026 163.6553 191.9018 218.9361 229.6620 261.1473 296.7817 314.1559 333.9380 339.9931 398.9017 407.2337 421.0731 460.1914 499.1442 510.0047 537.3378 581.1836 595.7355 614.9487 695.5203 701.5746 714.0680 752.2500 763.3408 787.0433 814.5552 830.7032 837.0612 843.4633 849.5020 909.6112 918.2525 946.5324 963.0334 966.8888 982.7922 995.8720 1005.8513 1018.0026 1025.0530 1027.9050 1065.8894 1083.6460 1090.0957 1134.3177 1146.8506 1170.4145 1175.0408 1186.7208 1195.1086 1199.1502 1211.7005 1231.9842 1265.8712 1276.2855 1281.4653 1309.3327 1319.9986 1330.4381 1331.7617 1337.0777 1346.9421 1355.2539 1357.7854 1365.1631 1383.7163 1425.7927 1457.8598 1460.1309 1465.8944 1467.2915 1470.6181 1478.9821 1483.4645 1487.3761 1511.4308 1597.8216 1616.5553 1637.7314 2956.0728 2957.6516 2961.2863 2970.9863 2972.9937 2980.3460 3011.5539 3016.3718 3022.8370 3025.0179 3029.6189 3038.0781 3047.8979 3102.4457 3128.7662 3140.4789 3163.0290 3194.0722 3522.6222 3532.6794 3.8585 4.2027 3.4956 5.6603 4.5292 4.3158 2.1862 3.7166 3.2198 3.1552 2.5231 3.2132 2.1792 1.5672 5.4340 2.4102 2.9207 2.2185 2.2084 1.8924 2.6100 2.3625 1.2389 4.9481 6.2828 1.9844 10.1407 3.6090 3.3293 1.6980 2.0719 1.7698 2.7943 1.2778 1.7250 2.7848 1.4333 2.2684 2.1594 2.2860 1.3470 5.7204 1.3046 2.6347 2.0554 1.7946 2.0509 2.0171 1.9296 1.7085 2.0413 2.0036 1.0531 2.0519 1.1123 1.2340 1.3843 1.6068 1.2317 1.9884 1.2322 1.1693 1.4217 1.4350 1.3303 1.4539 1.4096 1.4077 1.4297 1.3931 1.3994 5.0017 2.3818 1.1120 1.0877 1.1001 1.0998 1.5934 1.1125 1.0846 2.3541 2.2815 6.0216 5.6953 4.3489 1.0589 1.0642 1.0645 1.0655 1.0617 1.0633 1.0968 1.0962 1.0993 1.0891 1.1015 1.0990 1.0965 1.0884 1.0865 1.0932 1.0998 1.0949 1.0766 1.0762 0.0011 0.0025 0.0042 0.0113 0.0179 0.0310 0.0345 0.0806 0.0909 0.0981 0.1014 0.1667 0.1267 0.1030 0.3701 0.2260 0.2854 0.2318 0.2756 0.2778 0.4000 0.4019 0.2466 1.0347 1.3999 0.5656 2.9408 1.0842 1.1100 0.5829 0.7561 0.6919 1.1361 0.5275 0.7231 1.1841 0.6987 1.1269 1.1399 1.2491 0.7419 3.2553 0.7623 1.5705 1.2550 1.1110 1.2768 1.3502 1.3350 1.1962 1.5475 1.5527 0.8500 1.6692 0.9229 1.0384 1.1728 1.3900 1.1014 1.8773 1.1826 1.1313 1.4360 1.4731 1.3873 1.5193 1.4848 1.5048 1.5471 1.5132 1.5366 5.6424 2.8527 1.3925 1.3663 1.3928 1.3951 2.0303 1.4338 1.4063 3.0684 3.0707 9.0577 8.7689 6.8725 5.4518 5.4848 5.4997 5.5411 5.5287 5.5649 5.8607 5.8765 5.9184 5.8719 5.9569 5.9767 6.0016 6.1722 6.2662 6.3524 6.4828 6.5811 7.8711 7.9135 0.5622 0.6189 0.3762 8.7252 2.7895 0.7334 0.9095 0.0622 11.0521 1.4264 6.2102 0.6540 1.4593 12.0912 4.5687 5.2832 0.0739 11.1923 1.8312 5.4068 56.1574 0.4244 101.0678 1.2680 1.5939 49.3870 8.6716 0.8478 2.5536 93.1136 0.1849 12.1428 1.0238 0.1513 5.9495 0.8049 13.4939 3.8513 7.8098 11.8214 0.1268 2.3965 3.1376 0.8971 1.0835 2.9226 13.7321 3.1716 7.4008 6.8427 1.5089 4.8348 0.7987 1.5421 6.3244 36.3648 111.3588 156.1362 14.1876 49.1463 4.5646 6.6586 11.0908 114.2477 5.1193 0.0596 1.0684 1.4281 1.0700 1.2165 2.0281 76.9933 41.1442 42.4430 1.1762 20.2834 39.9250 442.7670 10.3258 18.4739 10.2312 578.7203 45.1068 65.0357 168.6412 30.0953 22.2012 36.0324 11.0392 41.5833 15.0810 72.1100 50.5868 40.2662 35.2480 87.8535 51.9316 46.2372 19.9224 0.4090 35.0275 27.5616 9.1169 7.1629 17.5119 8 7 7 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 1 1 0.03 -0.02 -0.01 0.00 -0.08 0.10 -0.01 -0.06 0.12 0.00 -0.07 0.07 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