Gaussian 09 GINC-KIMIK2069 CBGUSER 000063494 EM64L-G09RevD.01 2-Jun-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 332.29449999999974 0 1 AuxInfo=1/0/N:15,16,25,23,24,21,22,19,20,17,18,7,14,9,13,8,12,10,11,4,6,5,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,24.1/rA:41SO1NN2N2N2CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;;s2s3s9;s1s3s5;s1s6s7;s4s9;s8;s7;s7;s9;s13;s14;s14;s17;s18s21;s19;s20;s23s24;s7;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5434.inp" -scrdir="/scratch/" chk=000063494.chk nprocshared=4 mem=3GB #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 000063494 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 7 7 7 7 8 9 9 9 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 11 12 10 8 10 11 8 13 6 11 12 12 15 16 26 14 10 13 17 18 19 20 27 28 29 30 31 32 21 33 22 34 23 35 24 36 22 37 38 25 39 25 40 41 1.7122 1.7153 1.2289 1.412 1.4108 1.4404 1.2981 1.3983 1.3839 1.3117 1.3158 1.4765 1.5462 1.5462 1.099 1.4827 1.4783 1.3949 1.4003 1.4 1.3902 1.3904 1.0957 1.095 1.0956 1.0956 1.095 1.0957 1.3943 1.0865 1.3955 1.0876 1.3949 1.0867 1.3948 1.0867 1.3925 1.0861 1.086 1.3949 1.0861 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 10 8 6 5 12 12 12 15 15 16 3 3 4 10 10 13 2 2 3 1 1 3 1 1 6 4 4 9 8 8 19 7 7 7 27 27 28 7 7 7 30 30 31 9 9 21 13 13 22 14 14 23 14 14 24 17 17 22 18 18 21 19 19 25 20 20 25 23 23 24 1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 12 10 11 11 13 11 12 15 16 26 16 26 26 4 14 14 13 17 17 3 9 9 3 5 5 6 7 7 9 18 18 19 20 20 27 28 29 28 29 29 30 31 32 31 32 32 21 33 33 22 34 34 23 35 35 24 36 36 22 37 37 21 38 38 25 39 39 25 40 40 24 41 41 86.7133 120.7492 122.1937 116.9331 118.97 111.513 111.7773 112.9835 112.9846 109.3703 109.2119 105.9068 105.905 123.6354 120.2626 116.0046 118.8459 120.4967 120.6382 126.2631 118.2021 115.452 116.5083 115.224 128.2677 114.7724 119.974 125.2536 122.2108 118.8173 118.9561 119.7296 119.6265 120.6439 111.1178 110.8436 110.6331 108.2515 107.7796 108.0948 110.6318 110.8396 111.1172 108.1051 107.774 108.253 119.8179 121.4055 118.7762 120.6381 120.1902 119.1713 119.6808 120.8363 119.4829 119.6755 120.8273 119.4973 119.9842 119.9999 120.0157 119.9652 119.9917 120.0428 120.0027 120.0004 119.9969 120.0101 119.9964 119.9935 119.9871 120.0061 120.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 10 10 11 11 8 8 11 11 8 8 10 10 13 13 8 8 11 6 6 5 5 15 15 16 16 26 26 12 12 12 16 16 16 26 26 26 12 12 12 15 15 15 26 26 26 3 3 4 4 13 13 17 17 10 10 17 17 10 10 13 13 4 4 9 9 8 8 20 20 8 8 19 19 9 9 33 33 13 13 34 34 14 14 35 35 14 14 36 36 17 17 37 37 19 19 39 39 20 20 40 40 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 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 12 12 8 8 8 8 10 10 10 10 11 11 11 11 8 8 13 13 6 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 3 5 6 7 4 14 4 14 2 9 2 9 1 5 1 5 3 14 9 18 12 1 3 1 7 1 6 1 6 1 6 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 20 19 20 2 3 2 3 4 18 4 18 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 22 37 22 37 21 38 21 38 25 39 25 39 25 40 25 40 18 38 18 38 24 41 24 41 23 41 23 41 179.9261 0.0054 -0.0136 179.9175 3.9965 -172.2689 -171.8308 11.9038 -178.8545 -2.2417 -2.8149 173.7979 -149.9077 30.001 34.1143 -145.977 -2.0205 174.3906 -1.5442 179.9163 -0.0137 0.0034 -179.9062 0.0183 -179.9086 -117.6224 62.301 117.7555 -62.3211 0.0673 179.9907 -62.9873 176.5952 56.6958 63.6658 -56.7517 -176.6511 177.3108 56.8933 -63.0061 -56.6889 -176.5977 62.9861 176.6587 56.7499 -63.6664 63.0126 -56.8963 -177.3125 -93.4641 86.4653 89.9952 -90.0754 175.8558 -1.0455 -2.5616 -179.4629 3.0305 -178.432 -178.5544 -0.0169 178.4169 -1.3527 0.028 -179.7415 178.6669 -1.1035 0.0792 -179.6912 179.9257 -0.1059 -0.003 179.9654 -179.9296 0.0088 -0.0008 179.9376 -0.1009 -179.9669 179.6748 -0.1913 -0.1527 -179.9821 179.62 -0.2095 -0.001 -179.9839 -179.9699 0.0472 0.0087 179.9647 -179.9306 0.0254 0.1627 179.9921 -179.9713 -0.1419 0.0088 -179.982 179.9917 0.0009 -0.0127 179.9782 -179.9687 0.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14707 LenP2D= 45399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.64D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00194 0.00227 0.00247 0.00747 0.01275 0.01577 0.01779 0.01848 0.01958 0.02025 0.02109 0.02116 0.02122 0.02127 0.02142 0.02152 0.02157 0.02164 0.02165 0.02167 0.02172 0.02179 0.02184 0.02201 0.02223 0.02330 0.02363 0.03106 0.03660 0.03816 0.04057 0.04504 0.04822 0.05392 0.05483 0.05526 0.05612 0.06117 0.14171 0.15017 0.15343 0.15542 0.15878 0.15918 0.15971 0.15998 0.16004 0.16005 0.16006 0.16010 0.16021 0.16048 0.16133 0.17016 0.17306 0.17596 0.21745 0.21901 0.22013 0.22206 0.22540 0.23006 0.23636 0.23805 0.24546 0.24867 0.24946 0.25152 0.26100 0.26832 0.27535 0.28144 0.28982 0.29710 0.33178 0.33680 0.33991 0.34106 0.34152 0.34190 0.34233 0.34296 0.34321 0.34621 0.35096 0.35178 0.35227 0.35271 0.35276 0.35277 0.35280 0.35314 0.35379 0.35967 0.36142 0.39043 0.41802 0.41989 0.42324 0.42876 0.43160 0.44235 0.45702 0.46077 0.46235 0.46471 0.46535 0.46667 0.46903 0.47615 0.50511 0.57668 0.59505 0.63145 0.66602 0.89405 RFO step: Lambda=-2.90489743D-08. 1 2 0.00112466 0.00000074 0.00000045 0.00000006 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 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 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 3.44458 3.48295 2.38189 2.71309 2.75546 2.68142 2.49786 2.65071 2.65198 2.51952 2.51817 2.85510 2.94243 2.92384 2.09589 2.81210 2.77734 2.70379 2.68222 2.68689 2.68087 2.68369 2.08698 2.08744 2.08734 2.08512 2.08772 2.08400 2.65445 2.06871 2.65471 2.06718 2.66319 2.06727 2.66476 2.06922 2.69114 2.06894 2.07012 2.67361 2.06979 2.67257 2.06999 2.07041 1.47444 2.12132 2.10414 2.04696 2.09216 1.96734 1.99293 1.92357 1.93945 1.88117 1.94185 1.88027 1.89530 2.12710 2.08870 2.06602 2.09159 2.09097 2.09985 2.10105 2.18954 1.99194 2.14844 2.00793 2.12674 1.98180 2.11441 2.18505 2.12667 2.07400 2.08151 2.06598 2.13234 2.08266 1.92579 1.91305 1.95177 1.89228 1.88890 1.89070 1.94416 1.91112 1.93186 1.89897 1.87665 1.90010 2.09145 2.06625 2.12542 2.09361 2.06187 2.12764 2.10016 2.07080 2.11222 2.09753 2.10145 2.08354 2.09444 2.09614 2.09260 2.10540 2.08950 2.08826 2.09750 2.09009 2.09559 2.09909 2.08858 2.09551 2.08916 2.09748 2.09653 3.10589 -0.02251 0.01414 3.09239 0.17569 -2.90883 -2.80452 0.39414 3.02938 -0.14928 -0.26853 2.83600 -2.27591 0.85161 1.02038 -2.13528 -0.04881 3.03643 -0.09148 3.09852 -0.01403 0.02574 -3.10285 -0.00372 -3.07898 -1.19873 1.87180 2.92355 -0.28911 0.84883 -2.36382 -1.09387 3.10665 1.00956 1.06565 -1.01702 -3.11411 3.14119 1.05852 -1.03856 -1.01343 -3.11470 1.07360 3.11930 1.01803 -1.07686 1.05278 -1.04849 3.13981 -2.55693 0.65655 0.63974 -2.42997 3.11697 0.01463 0.01784 -3.08450 0.10617 -3.08403 -3.07811 0.01487 3.08606 -0.04364 -0.01286 3.14062 3.08937 -0.04062 -0.00510 -3.13508 -3.09368 0.04652 -0.02187 3.11833 3.07818 -0.02405 0.00914 -3.09309 0.00106 -3.13839 3.13035 -0.00911 -0.00665 -3.14103 3.12289 -0.01150 0.01501 -3.12635 -3.12515 0.01667 0.01048 -3.12865 3.11311 -0.02602 0.00876 -3.14003 -3.13496 -0.00058 0.00471 3.14073 -3.13711 -0.00109 -0.01745 3.12971 3.12167 -0.01436 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 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-0.00020 -0.00026 -0.00025 -0.00016 -0.00021 -0.00021 0.00025 0.00026 0.00024 0.00025 -0.00021 -0.00004 -0.00020 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00002 -0.00006 0.00001 0.00001 0.00005 0.00002 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00006 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00001 -0.00007 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00008 -0.00018 -0.00001 0.00006 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00030 -0.00007 -0.00028 0.00024 -0.00004 -0.00017 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00001 -0.00004 -0.00003 0.00020 -0.00011 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00013 0.00002 -0.00002 -0.00009 -0.00001 -0.00004 -0.00007 0.00009 0.00002 -0.00007 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00013 0.00012 0.00119 -0.00021 -0.00031 -0.00019 -0.00029 0.00035 0.00024 0.00034 0.00023 0.00030 0.00048 0.00031 0.00049 0.00001 0.00011 0.00014 0.00008 -0.00001 0.00011 -0.00006 -0.00009 -0.00122 0.00030 0.00151 -0.00017 0.00104 0.00026 0.00146 -0.00026 -0.00025 -0.00020 0.00003 0.00004 0.00009 -0.00007 -0.00006 -0.00001 0.00043 0.00049 0.00045 -0.00008 -0.00002 -0.00006 -0.00006 0.00000 -0.00004 0.00038 0.00033 0.00028 0.00024 -0.00022 -0.00010 -0.00021 -0.00009 -0.00009 -0.00002 -0.00010 -0.00003 0.00002 0.00001 0.00003 0.00003 0.00007 0.00005 0.00001 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 3.44460 3.48300 2.38191 2.71310 2.75539 2.68146 2.49784 2.65071 2.65197 2.51951 2.51814 2.85519 2.94225 2.92382 2.09595 2.81210 2.77735 2.70380 2.68222 2.68689 2.68087 2.68368 2.08700 2.08744 2.08736 2.08511 2.08771 2.08401 2.65445 2.06871 2.65471 2.06718 2.66319 2.06727 2.66478 2.06921 2.69114 2.06894 2.07012 2.67362 2.06979 2.67256 2.06998 2.07041 1.47444 2.12135 2.10412 2.04695 2.09218 1.96733 1.99297 1.92387 1.93938 1.88089 1.94208 1.88022 1.89513 2.12709 2.08869 2.06604 2.09157 2.09099 2.09984 2.10102 2.18953 1.99196 2.14848 2.00792 2.12671 1.98177 2.11461 2.18494 2.12666 2.07401 2.08151 2.06596 2.13236 2.08266 1.92592 1.91308 1.95175 1.89220 1.88889 1.89066 1.94410 1.91122 1.93188 1.89890 1.87669 1.90008 2.09146 2.06625 2.12542 2.09362 2.06186 2.12764 2.10016 2.07080 2.11222 2.09753 2.10146 2.08353 2.09444 2.09615 2.09259 2.10539 2.08951 2.08826 2.09750 2.09010 2.09558 2.09909 2.08858 2.09551 2.08916 2.09747 2.09654 3.10593 -0.02264 0.01426 3.09358 0.17548 -2.90914 -2.80471 0.39385 3.02973 -0.14903 -0.26819 2.83622 -2.27561 0.85209 1.02070 -2.13479 -0.04880 3.03654 -0.09133 3.09860 -0.01405 0.02584 -3.10290 -0.00381 -3.08020 -1.19843 1.87331 2.92339 -0.28807 0.84909 -2.36236 -1.09413 3.10639 1.00936 1.06568 -1.01698 -3.11401 3.14112 1.05846 -1.03857 -1.01300 -3.11421 1.07405 3.11922 1.01801 -1.07692 1.05272 -1.04849 3.13977 -2.55655 0.65688 0.64002 -2.42973 3.11675 0.01453 0.01764 -3.08459 0.10608 -3.08406 -3.07821 0.01484 3.08608 -0.04362 -0.01283 3.14065 3.08944 -0.04057 -0.00508 -3.13509 -3.09374 0.04651 -0.02189 3.11836 3.07820 -0.02401 0.00911 -3.09310 0.00105 -3.13841 3.13034 -0.00912 -0.00664 -3.14104 3.12292 -0.01148 0.01505 -3.12632 -3.12517 0.01665 0.01053 -3.12862 3.11314 -0.02601 0.00875 -3.14002 -3.13497 -0.00056 0.00470 3.14073 -3.13712 -0.00109 -0.01748 3.12968 3.12166 -0.01437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.004200 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.637975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 7 7 7 7 8 9 9 9 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 11 12 10 8 10 11 8 13 6 11 12 12 15 16 26 14 10 13 17 18 19 20 27 28 29 30 31 32 21 33 22 34 23 35 24 36 22 37 38 25 39 25 40 41 1.8228 1.8431 1.2604 1.4357 1.4581 1.4189 1.3218 1.4027 1.4034 1.3333 1.3326 1.5109 1.5571 1.5472 1.1091 1.4881 1.4697 1.4308 1.4194 1.4218 1.4187 1.4201 1.1044 1.1046 1.1046 1.1034 1.1048 1.1028 1.4047 1.0947 1.4048 1.0939 1.4093 1.094 1.4101 1.095 1.4241 1.0948 1.0955 1.4148 1.0953 1.4143 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 10 8 6 5 12 12 12 15 15 16 3 3 4 10 10 13 2 2 3 1 1 3 1 1 6 4 4 9 8 8 19 7 7 7 27 27 28 7 7 7 30 30 31 9 9 21 13 13 22 14 14 23 14 14 24 17 17 22 18 18 21 19 19 25 20 20 25 23 23 24 1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 12 10 11 11 13 11 12 15 16 26 16 26 26 4 14 14 13 17 17 3 9 9 3 5 5 6 7 7 9 18 18 19 20 20 27 28 29 28 29 29 30 31 32 31 32 32 21 33 33 22 34 34 23 35 35 24 36 36 22 37 37 21 38 38 25 39 39 25 40 40 24 41 41 84.4794 121.5429 120.5583 117.2823 119.872 112.7203 114.1865 110.2122 111.1225 107.783 111.2596 107.7313 108.5927 121.8738 119.6739 118.374 119.839 119.8035 120.3124 120.3812 125.4511 114.1296 123.0963 115.0459 121.8534 113.5488 121.1467 125.1941 121.8492 118.8317 119.2618 118.3718 122.174 119.3278 110.3398 109.6098 111.8281 108.4199 108.2259 108.3292 111.3923 109.4994 110.6875 108.803 107.5242 108.8679 119.8315 118.3873 121.7776 119.9552 118.1367 121.9047 120.3306 118.6482 121.0212 120.1795 120.4043 119.3781 120.0025 120.1002 119.8971 120.6303 119.7197 119.6488 120.1779 119.7534 120.0687 120.2692 119.667 120.0636 119.6999 120.1767 120.1226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 10 10 11 11 8 8 11 11 8 8 10 10 13 13 8 8 11 6 6 5 5 15 15 16 16 26 26 12 12 12 16 16 16 26 26 26 12 12 12 15 15 15 26 26 26 3 3 4 4 13 13 17 17 10 10 17 17 10 10 13 13 4 4 9 9 8 8 20 20 8 8 19 19 9 9 33 33 13 13 34 34 14 14 35 35 14 14 36 36 17 17 37 37 19 19 39 39 20 20 40 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 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 12 12 8 8 8 8 10 10 10 10 11 11 11 11 8 8 13 13 6 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 3 5 6 7 4 14 4 14 2 9 2 9 1 5 1 5 3 14 9 18 12 1 3 1 7 1 6 1 6 1 6 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 20 19 20 2 3 2 3 4 18 4 18 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 22 37 22 37 21 38 21 38 25 39 25 39 25 40 25 40 18 38 18 38 24 41 24 41 23 41 23 177.9543 -1.2898 0.8101 177.181 10.0664 -166.6639 -160.6871 22.5826 173.5706 -8.5529 -15.3858 162.4906 -130.3999 48.7939 58.4637 -122.3426 -2.7964 173.9748 -5.2412 177.5322 -0.8041 1.4745 -177.78 -0.2134 -176.4124 -68.6821 107.2461 167.5072 -16.5646 48.6346 -135.4371 -62.6741 177.9977 57.8437 61.0571 -58.2711 -178.4251 179.9771 60.6489 -59.5052 -58.0654 -178.4594 61.5125 178.7228 58.3287 -61.6994 60.3198 -60.0742 179.8977 -146.5013 37.6174 36.6543 -139.227 178.5891 0.838 1.0223 -176.7288 6.0829 -176.702 -176.3628 0.8522 176.8181 -2.5004 -0.737 179.9445 177.0077 -2.3273 -0.292 -179.6269 -177.2547 2.6657 -1.2532 178.6672 176.3668 -1.3779 0.5235 -177.2211 0.061 -179.8164 179.3557 -0.5217 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.29449999999974 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0.000000 5.636714 6.083726 3.737007 2.892697 3.976903 5.018099 7.162166 2.496674 5.174251 4.998653 4.144481 5.808075 4.281458 1.418657 8.311041 7.457780 6.554809 5.125583 0.000000 3.843751 5.186326 3.059089 3.628512 3.280488 3.970074 5.469228 2.545959 5.141023 4.420693 3.012872 4.245781 4.808347 1.420148 6.695597 6.025609 6.524944 6.012883 2.450109 0.000000 7.134046 4.315086 4.897723 4.241726 6.963835 8.209793 9.788336 5.047882 2.443624 3.785378 6.148253 8.428095 2.840353 6.487079 9.879544 10.870578 1.404673 2.457660 7.117753 7.438276 0.000000 7.636017 5.126316 5.063504 3.717143 7.106746 8.449820 10.265439 4.804728 2.822838 4.291441 6.414251 8.824515 2.447412 6.117258 10.543606 11.232840 2.449829 1.404811 6.499120 7.215086 1.424089 0.000000 6.385648 7.293052 4.933670 4.261129 4.781876 5.548047 7.519679 3.798288 6.543342 6.275278 5.098234 6.326762 5.660381 2.453154 8.826788 7.609195 7.933164 6.453542 1.409297 2.826142 8.499513 7.842852 0.000000 4.884858 6.566695 4.445275 4.787748 4.231140 4.635403 5.943523 3.830396 6.516211 5.827276 4.237660 4.944579 6.065683 2.453312 7.339022 6.227452 7.907381 7.173826 2.823980 1.410130 8.766915 8.441327 2.446340 0.000000 6.071161 7.504417 5.223880 5.048804 4.892248 5.380209 6.969099 4.323342 7.123151 6.628177 5.140045 5.950052 6.429911 2.836969 8.386027 7.033570 8.533073 7.370785 2.447942 2.449309 9.243834 8.724722 1.414813 1.414265 0.000000 3.042689 5.990096 5.671144 7.875656 4.370306 3.285104 1.109099 6.581000 7.835350 6.390530 4.358326 2.129869 8.444709 6.335002 2.169435 2.172162 8.800236 9.866391 7.408525 5.441029 10.154911 10.630511 7.674829 5.811308 6.953606 0.000000 3.864283 5.613982 5.971989 8.269521 4.437711 3.407419 2.199893 7.140618 7.668763 6.282062 4.689681 2.792957 8.504722 7.358239 1.104381 2.822420 8.358472 9.837948 8.348628 7.012839 9.697758 10.364979 8.936846 7.717121 8.649585 3.093335 0.000000 4.436421 6.678500 7.022386 9.375554 5.601870 4.435489 2.190695 8.165213 8.845783 7.394503 5.704971 3.470343 9.690883 8.212319 1.104626 2.788900 9.557351 11.072509 9.268763 7.577168 10.940853 11.630221 9.693625 8.104743 9.157919 2.500791 1.791871 0.000000 3.070033 4.998393 5.653491 8.060114 4.719406 3.897036 2.218901 6.924396 7.266182 5.821352 4.482092 2.777237 8.223624 7.210358 1.104571 3.532885 7.893578 9.585616 8.400797 6.686456 9.289918 10.051837 9.028689 7.471587 8.612505 2.526576 1.789636 1.791001 0.000000 4.471183 7.225158 6.263058 8.109267 4.216968 2.909246 2.203819 6.818160 8.630928 7.309729 4.900398 2.780428 8.930293 6.226895 3.530402 1.103400 9.771935 10.300555 6.886548 5.480715 11.019789 11.253487 6.865390 5.469907 6.193807 2.529091 3.840589 3.801415 4.392021 0.000000 5.082803 7.775787 7.318949 9.402369 5.365831 3.972039 2.180727 8.115017 9.534681 8.128918 5.903394 3.472600 10.050438 7.731804 2.785071 1.104771 10.521042 11.442355 8.513326 6.992362 11.840463 12.256284 8.601875 7.115194 7.940416 2.499695 3.151482 2.555088 3.797988 1.795499 0.000000 4.613387 6.919561 6.326122 8.296742 4.122774 2.752996 2.194459 7.077341 8.475791 7.155822 4.934475 2.796484 8.921623 6.794939 2.829762 1.102804 9.476401 10.261820 7.466704 6.350539 10.730917 11.081519 7.691487 6.628970 7.296944 3.095905 2.641718 3.162793 3.850202 1.779457 1.795742 0.000000 5.630596 2.591809 4.124612 4.637959 6.029274 7.054180 8.225978 4.882930 2.165748 2.688939 5.065714 7.017616 3.452302 6.341096 8.101108 9.444281 1.094717 3.936641 7.307179 7.000120 2.188860 3.454848 8.664037 8.406803 9.154658 8.576705 7.957856 9.114318 7.402268 9.751766 10.322732 9.357000 0.000000 7.624460 5.825218 4.800786 2.627820 6.621051 8.020544 10.094182 3.945442 3.442491 4.671519 6.143536 8.590079 2.164532 4.894583 10.676223 10.863647 3.935855 1.093906 4.888228 6.135105 3.460570 2.189629 6.118540 7.148053 7.149488 10.432815 10.541528 11.769065 10.354578 10.677577 11.938289 10.731898 5.030039 0.000000 6.245602 6.222711 3.985215 2.624208 4.391135 5.560616 7.859285 2.673694 4.976569 5.060767 4.591203 6.449381 3.909176 2.167352 8.900519 8.155243 6.276993 4.537479 1.093952 3.434261 6.670948 5.917509 2.184468 3.917696 3.445726 8.205294 8.826379 9.900044 8.971112 7.654747 9.236985 8.044790 7.119745 4.178392 0.000000 3.026025 4.601040 2.821225 3.943608 3.255961 3.810423 4.917994 2.784736 4.945833 4.034072 2.643646 3.748605 4.899054 2.188565 6.056110 5.708980 6.251114 6.191275 3.446672 1.094984 7.289291 7.260306 3.920659 2.168503 3.436412 4.773143 6.482091 6.924086 5.921939 5.292950 6.621768 6.143932 6.582293 6.480007 4.342409 0.000000 7.942319 4.993774 5.883882 5.336275 7.908093 9.107446 10.577311 6.123086 3.438085 4.668016 7.076601 9.270041 3.935144 7.570564 10.545967 11.702200 2.171249 3.445118 8.211730 8.490605 1.094838 2.186548 9.593802 9.830848 10.332949 10.948081 10.340161 11.583109 9.899370 11.915137 12.641557 11.547381 2.530322 4.363930 7.749742 8.290216 0.000000 8.728832 6.201994 6.128385 4.596632 8.131511 9.489068 11.349262 5.769795 3.918277 5.386737 7.483576 9.901558 3.439596 7.008762 11.626977 12.293204 3.438400 2.167805 7.253043 8.146056 2.184375 1.095459 8.552870 9.316980 9.505871 11.719581 11.427005 12.714781 11.137019 12.296813 13.324609 12.119730 4.359740 2.526157 6.584633 8.247380 2.511710 0.000000 7.424832 8.224603 5.867119 4.937018 5.641088 6.392425 8.433912 4.667748 7.310121 7.165050 6.067810 7.267767 6.306690 3.443389 9.746109 8.398023 8.665670 6.932197 2.172058 3.921421 9.114025 8.333521 1.095287 3.440209 2.180410 8.633100 9.798189 10.601176 10.001977 7.617409 9.379611 8.408697 9.456789 6.452911 2.516712 5.015933 10.199921 8.947547 0.000000 5.012284 7.055406 5.128418 5.728734 4.804194 4.945155 5.791938 4.713924 7.265866 6.458510 4.752965 5.023402 6.941912 3.443631 7.238165 6.058722 8.622309 8.089869 3.919275 2.171960 9.551137 9.311610 3.440294 1.095389 2.179948 5.475051 7.750487 7.892593 7.382713 5.251467 6.828487 6.621371 9.034107 8.114689 5.012892 2.489594 10.590956 10.210098 4.347566 0.000000 6.940095 8.555520 6.297559 6.115755 5.807124 6.132599 7.547125 5.418847 8.216632 7.708781 6.130169 6.678691 7.503505 3.932570 9.028185 7.453622 9.624951 8.401333 3.440820 3.441577 10.321093 9.767419 2.181840 2.180766 1.095614 7.468899 9.329099 9.718178 9.327016 6.515216 8.278965 7.759324 10.244866 8.120468 4.353750 4.338961 11.410564 10.518178 2.514323 2.512884 0.000000 0.2911476 0.1519487 0.1063634 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 88982 LenC2= 14624 LenP2D= 45053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 274 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1423.90707688560 -1423.52001249370 0.387064391898 -1424.26257453290 -0.742562039197 -1424.34708565146 -0.084511118560 -1424.42124596150 -0.074160310044 -1424.42696936584 -0.005723404340 -1424.42852698956 -0.001557623715 -1424.42864635862 -0.000119369059 -1424.42867722449 -0.000030865874 -1424.42868123525 -0.000004010762 -1424.42872607278 -0.000044837529 -1424.42873783387 -0.000011761087 -1424.42873251561 0.000005318262 -1424.42873870288 -0.000006187277 -1424.42873892365 -0.000000220768 -1424.42873892591 -0.000000002255 -1424.42873892619 -0.000000000285 -1424.42873892622 -0.000000000028 -1424.42873892627 -0.000000000054 -1424.42873893 19 1.420158546112e+03 -7.806609355356e+03 2.726155004258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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. -1.86383680e-01 -4.16432908e-01 -7.10282757e-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 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011497397 -0.055171163 -0.041174823 0.032477955 -0.045213863 -0.003485606 0.028209579 0.004947925 0.008313444 -0.016751003 0.003268872 -0.000627268 -0.003407922 0.023732286 0.018909727 0.014275745 0.016871768 0.017079191 0.026618018 -0.013118544 -0.002486344 0.006314657 0.013666698 -0.001394097 0.019167671 -0.002483721 -0.001783802 -0.053552624 0.016475806 0.006817434 -0.045014588 0.016116849 -0.002418677 0.033128309 -0.002341335 -0.001750006 -0.008039600 0.015247973 0.001405781 0.000057958 -0.016694798 0.004665271 -0.005104898 0.002185311 0.004259065 -0.004320857 0.005900546 -0.000610759 -0.003762839 -0.012429856 -0.001245977 -0.015895889 0.010818984 0.001573729 0.000158065 0.004755015 0.013780471 -0.000008619 -0.001623923 -0.013950382 -0.000221000 -0.015537987 -0.001067692 -0.007084648 0.012903393 0.001098996 0.000897179 0.004591762 0.009719463 0.003008106 0.004683758 -0.009928872 0.007277201 0.009699338 -0.001072700 -0.005560787 -0.003530197 -0.003430556 0.001169083 0.004717947 0.002722843 0.004284084 -0.003081317 -0.003134692 -0.003504899 -0.004009339 0.004004652 -0.001477609 0.002920108 -0.005997823 0.003687946 -0.004844687 -0.000584704 0.000919031 0.003973243 0.003694498 0.007006854 -0.002823272 -0.000254767 0.002584037 0.005735647 0.000395400 -0.001153642 -0.003581954 0.003729531 -0.002920548 -0.003500714 -0.004583596 -0.003426938 -0.005116749 -0.000404454 -0.005974024 0.001831117 0.000235075 0.001982744 0.002353653 0.005413820 0.001341064 0.002325487 -0.005975457 0.004115043 0.005379932 -0.000455336 0.055171163 0.013409070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1424.46814251586 -1424.46832339510 -0.000180879237 -1424.46832479841 -0.000001403314 -1424.46832231753 0.000002480881 -1424.46856249434 -0.000240176808 -1424.46856848975 -0.000005995407 -1424.46856451676 0.000003972982 -1424.46856998239 -0.000005465628 -1424.46857032258 -0.000000340188 -1424.46857033401 -0.000000011429 -1424.46857033470 -0.000000000686 -1424.46857033477 -0.000000000075 -1424.46857033476 0.000000000016 -1424.46857033 13 1.418416070879e+03 -7.743530280656e+03 2.695732304063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274412 IEndB= 274412 NGot= 402653184 MDV= 402479803 LenX= 402479803 LenY= 402395262 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.138973 -18.760038 -14.087496 -14.048196 -14.043686 -14.012855 -10.028283 -10.015348 -10.007885 -9.981904 -9.963077 -9.937284 -9.936723 -9.932390 -9.928651 -9.925928 -9.924580 -9.921745 -9.919200 -9.916749 -9.915813 -9.913914 -9.913490 -9.898731 -9.890550 -7.739969 -5.760981 -5.757748 -5.751965 -0.984287 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0.241068 0.249319 0.254761 0.259508 0.265481 0.270124 0.271434 0.273804 0.277216 0.282863 0.288565 0.290102 0.297720 0.305120 0.310593 0.316319 0.324623 0.329584 0.333451 0.334595 0.337559 0.341360 0.346641 0.348618 0.350960 0.358257 0.363816 0.365603 0.369367 0.379622 0.380083 0.385406 0.389032 0.390367 0.399994 0.402896 0.404696 0.412850 0.417114 0.418737 0.428474 0.432757 0.439644 0.443740 0.450925 0.455563 0.466933 0.468884 0.478906 0.481267 0.490864 0.499916 0.510502 0.514926 0.526998 0.536329 0.549394 0.554730 0.564288 0.572502 0.583124 0.586862 0.602164 0.608466 0.609769 0.620446 0.625149 0.632325 0.639758 0.647575 0.650039 0.665203 0.681390 0.683698 0.710812 0.718037 0.727949 0.734009 0.744737 0.778692 0.780828 0.809219 0.820732 0.827156 0.849377 0.878042 0.890329 0.898875 0.902550 0.912951 0.921705 0.929805 0.939907 0.953484 0.965001 0.974510 0.983502 0.998424 1.005763 1.011295 1.023008 1.036925 1.058106 1.062418 1.087790 1.096355 1.104777 1.114579 1.123136 1.134646 1.138227 1.145766 1.163679 1.183340 1.204224 1.206732 1.252526 1.262438 1.295828 1.324593 1.360852 1.364177 1.435957 1.470990 1.487858 1.501166 1.561524 1.699580 5.088090 5.118363 5.214524 7.444943 22.273601 22.348285 22.426411 22.463803 22.490857 22.503623 22.550093 22.561019 22.575760 22.585210 22.594674 22.620000 22.659216 22.660622 22.664192 22.677417 22.682455 22.763236 22.770961 31.440007 31.495672 31.544745 31.564177 41.550792 191.706457 121.095803 29.116947 22.044332 22.046606 22.046365 22.044322 15.955423 15.954420 15.955648 15.953829 15.953813 15.951746 15.958730 15.953521 15.955847 15.954263 15.955773 15.954055 15.954151 15.956003 15.955788 15.955163 15.954852 15.957127 15.956898 18.392816 17.456202 17.460056 17.470248 2.207741 2.097877 2.086941 2.022838 1.573398 1.608704 1.807898 2.179041 1.658500 1.725238 1.690800 1.620497 1.701248 1.648564 1.504503 1.701569 1.667127 1.636938 1.593914 1.552754 1.588554 1.564913 1.493119 1.251042 1.532473 1.460592 1.303947 1.208327 1.419197 1.337851 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57.392240 57.396848 57.395765 57.382238 57.381507 80.088497 80.067675 80.052731 80.066333 105.843378 495.312532 1.418416070879D+03 PT23994.200S Fri Jun 2 10:13:38 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 38 39 40 41 S O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.440173 -0.211074 -0.233998 0.024647 -0.014641 -0.048708 -0.133932 -0.082573 0.105931 0.168655 -0.202814 -0.166353 0.078890 0.402933 -0.688440 -0.687361 -0.319632 -0.364197 -0.339876 -0.408532 -0.241395 -0.207391 -0.225682 -0.223893 -0.235908 0.226190 0.239708 0.221882 0.224840 0.221084 0.222396 0.240856 0.275518 0.268057 0.246469 0.243915 0.242108 0.242671 0.233602 0.232051 0.233823 0.00000 -14.01286 -10.02828 -10.01535 -10.00789 -9.98190 -9.96308 -9.93728 -9.93672 -9.93239 -9.92865 -9.92593 -9.92458 -9.92174 -9.91920 -9.91675 -9.91581 -9.91391 -9.91349 -9.89873 -9.89055 -7.73997 -5.76098 -5.75775 -5.75197 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74112 1.22722 0.97945 1.00574 1.10003 0.86338 1.79202 1.80270 1.79905 0.21121 0.20973 0.21010 0.62398 0.75777 0.71448 0.32445 0.71557 0.59023 1.13253 0.85915 0.97508 0.86348 1.27480 1.07239 1.02732 0.40296 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0.51164 0.22417 0.51228 0.22640 0.51591 0.24096 0.51478 0.24823 0.51488 0.24873 0.51551 0.25404 0.51587 0.25424 0.51550 0.25261 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 S O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.331777 -0.223958 -0.260113 -0.035119 0.012884 -0.062409 -0.137925 0.059982 0.146055 0.130002 -0.233567 -0.108473 0.074306 0.329026 -0.659753 -0.670358 -0.315310 -0.350064 -0.352278 -0.318921 -0.242422 -0.202184 -0.227737 -0.236094 -0.229220 0.224634 0.231653 0.222763 0.225100 0.228409 0.207549 0.234992 0.272537 0.264184 0.261316 0.243126 0.236995 0.236396 0.230444 0.229892 0.231883 0.00000 1.06226187e-01 2.43080053e-01 -7.22396439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2700 0.6178 -1.8361 1.9560 -120.1847 -144.3691 -155.0908 0.4880 -14.1185 0.4295 19.6968 -4.4876 -15.2092 0.4880 -14.1185 0.4295 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AuxInfo=1/0/N:15,16,25,23,24,21,22,19,20,17,18,7,14,9,13,8,12,10,11,4,6,5,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,24.1/rA:41SO1NN2N2N2CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;;s2s3s9;s1s3s5;s1s6s7;s4s9;s8;s7;s7;s9;s13;s14;s14;s17;s18s21;s19;s20;s23s24;s7;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000063494 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.29449999999974 0 1 AuxInfo=1/0/N:15,16,25,23,24,21,22,19,20,17,18,7,14,9,13,8,12,10,11,4,6,5,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,24.1/rA:41SO1NN2N2N2CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;;s2s3s9;s1s3s5;s1s6s7;s4s9;s8;s7;s7;s9;s13;s14;s14;s17;s18s21;s19;s20;s23s24;s7;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7109.inp" -scrdir="/scratch/" chk=000063494-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063494 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000031 0.126706 0.026897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.486360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2204.9133112782 290 676 290 91 91 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 41 41 41 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 0 332.29449999999974 AuxInfo=1/0/N:15,16,25,23,24,21,22,19,20,17,18,7,14,9,13,8,12,10,11,4,6,5,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,24.1/rA:41SO1NN2N2N2CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;;s2s3s9;s1s3s5;s1s6s7;s4s9;s8;s7;s7;s9;s13;s14;s14;s17;s18s21;s19;s20;s23s24;s7;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062650 0.000000 2.856681 2.360905 0.000000 5.200974 4.164603 2.410939 0.000000 2.675423 3.856834 2.405796 4.184207 0.000000 2.671190 4.670873 3.623865 5.551018 1.403366 0.000000 2.925803 5.653016 5.347441 7.578252 3.746636 2.525695 0.000000 4.024123 3.664314 1.435704 1.321811 3.017136 4.328733 6.302896 0.000000 4.827963 2.428506 2.457297 2.476443 4.625296 5.872224 7.490356 2.818962 0.000000 3.382883 1.260441 1.458129 2.906378 3.510217 4.617236 6.051945 2.525411 1.469703 0.000000 1.822794 2.769301 1.418945 3.673323 1.333274 2.278683 3.955860 2.479138 3.735810 2.456890 0.000000 1.843100 4.463443 3.872368 6.078567 2.297285 1.332561 1.510855 4.812836 6.083048 4.680320 2.464382 0.000000 5.546053 3.691359 2.779205 1.402696 4.844597 6.209278 8.107982 2.358317 1.430781 2.509929 4.164623 6.625914 0.000000 4.320935 4.871137 2.528054 2.414775 3.106894 4.189135 6.151932 1.488098 4.298594 3.867587 2.936240 4.755322 3.715009 0.000000 3.458354 5.641369 5.948772 8.303942 4.569748 3.492706 1.557067 7.112621 7.765674 6.319656 4.640270 2.516489 8.600582 7.235367 0.000000 4.259994 6.909687 6.298234 8.335216 4.277461 2.881209 1.547228 7.055898 8.545016 7.168321 4.884224 2.522180 9.005678 6.684705 2.562313 0.000000 5.786668 2.913517 3.773618 3.764560 5.832213 7.002672 8.443934 4.236902 1.419370 2.499658 4.927399 7.120620 2.472186 5.714596 8.503359 9.577247 0.000000 6.957230 4.884234 4.199260 2.431613 6.179519 7.563079 9.517484 3.641756 2.461207 3.805794 5.574435 8.032476 1.421840 4.843581 9.978196 10.388859 2.842254 0.000000 5.636715 6.083725 3.737008 2.892697 3.976904 5.018098 7.162165 2.496674 5.174251 4.998653 4.144481 5.808076 4.281458 1.418658 8.311042 7.457781 6.554809 5.125584 0.000000 3.843752 5.186327 3.059090 3.628512 3.280488 3.970074 5.469227 2.545959 5.141024 4.420693 3.012872 4.245782 4.808347 1.420148 6.695598 6.025609 6.524945 6.012884 2.450108 0.000000 7.134046 4.315087 4.897724 4.241726 6.963835 8.209793 9.788336 5.047883 2.443625 3.785379 6.148253 8.428095 2.840354 6.487079 9.879545 10.870579 1.404673 2.457660 7.117754 7.438277 0.000000 7.636017 5.126317 5.063504 3.717143 7.106747 8.449820 10.265439 4.804728 2.822838 4.291441 6.414251 8.824515 2.447412 6.117257 10.543606 11.232840 2.449830 1.404811 6.499119 7.215086 1.424089 0.000000 6.385648 7.293051 4.933670 4.261130 4.781876 5.548046 7.519678 3.798288 6.543342 6.275278 5.098234 6.326762 5.660381 2.453154 8.826788 7.609195 7.933165 6.453543 1.409297 2.826141 8.499514 7.842852 0.000000 4.884859 6.566696 4.445275 4.787748 4.231141 4.635403 5.943523 3.830397 6.516211 5.827277 4.237660 4.944579 6.065683 2.453312 7.339023 6.227452 7.907381 7.173827 2.823980 1.410130 8.766916 8.441327 2.446340 0.000000 6.071161 7.504417 5.223880 5.048804 4.892248 5.380209 6.969098 4.323342 7.123150 6.628177 5.140045 5.950051 6.429911 2.836970 8.386027 7.033570 8.533074 7.370785 2.447942 2.449308 9.243834 8.724722 1.414813 1.414264 0.000000 3.042689 5.990095 5.671144 7.875656 4.370305 3.285104 1.109099 6.580999 7.835350 6.390529 4.358326 2.129869 8.444708 6.335001 2.169435 2.172163 8.800235 9.866391 7.408525 5.441029 10.154911 10.630510 7.674829 5.811308 6.953605 0.000000 3.864283 5.613981 5.971988 8.269521 4.437711 3.407419 2.199894 7.140618 7.668764 6.282062 4.689681 2.792957 8.504722 7.358239 1.104382 2.822420 8.358471 9.837948 8.348629 7.012840 9.697758 10.364979 8.936845 7.717122 8.649585 3.093335 0.000000 4.436422 6.678500 7.022386 9.375554 5.601870 4.435490 2.190696 8.165213 8.845784 7.394503 5.704972 3.470343 9.690883 8.212319 1.104626 2.788900 9.557351 11.072510 9.268764 7.577168 10.940854 11.630221 9.693625 8.104744 9.157919 2.500792 1.791871 0.000000 3.070033 4.998393 5.653491 8.060114 4.719406 3.897037 2.218901 6.924397 7.266183 5.821353 4.482093 2.777237 8.223624 7.210358 1.104571 3.532885 7.893579 9.585616 8.400797 6.686457 9.289919 10.051837 9.028689 7.471587 8.612505 2.526575 1.789636 1.791001 0.000000 4.471184 7.225158 6.263058 8.109267 4.216967 2.909246 2.203819 6.818159 8.630928 7.309729 4.900398 2.780427 8.930292 6.226894 3.530402 1.103400 9.771935 10.300555 6.886548 5.480714 11.019789 11.253486 6.865389 5.469907 6.193807 2.529091 3.840590 3.801416 4.392021 0.000000 5.082804 7.775786 7.318948 9.402369 5.365831 3.972040 2.180727 8.115016 9.534682 8.128919 5.903395 3.472600 10.050438 7.731804 2.785071 1.104771 10.521043 11.442356 8.513327 6.992362 11.840463 12.256284 8.601875 7.115194 7.940416 2.499695 3.151483 2.555088 3.797988 1.795500 0.000000 4.613388 6.919561 6.326121 8.296742 4.122773 2.752997 2.194460 7.077341 8.475791 7.155822 4.934476 2.796484 8.921623 6.794939 2.829762 1.102804 9.476401 10.261821 7.466705 6.350539 10.730917 11.081519 7.691486 6.628971 7.296944 3.095906 2.641718 3.162793 3.850201 1.779457 1.795743 0.000000 5.630596 2.591809 4.124612 4.637959 6.029274 7.054180 8.225978 4.882930 2.165748 2.688940 5.065714 7.017617 3.452302 6.341096 8.101109 9.444282 1.094716 3.936640 7.307179 7.000121 2.188860 3.454847 8.664037 8.406803 9.154658 8.576705 7.957857 9.114318 7.402268 9.751766 10.322732 9.357000 0.000000 7.624460 5.825219 4.800787 2.627821 6.621052 8.020544 10.094182 3.945443 3.442491 4.671519 6.143536 8.590080 2.164533 4.894583 10.676224 10.863647 3.935856 1.093907 4.888228 6.135105 3.460571 2.189629 6.118541 7.148053 7.149488 10.432816 10.541528 11.769066 10.354578 10.677577 11.938290 10.731899 5.030039 0.000000 6.245603 6.222711 3.985215 2.624208 4.391135 5.560616 7.859284 2.673694 4.976568 5.060767 4.591203 6.449382 3.909176 2.167353 8.900520 8.155244 6.276993 4.537479 1.093953 3.434261 6.670948 5.917509 2.184468 3.917697 3.445727 8.205294 8.826379 9.900044 8.971112 7.654747 9.236985 8.044791 7.119744 4.178392 0.000000 3.026026 4.601040 2.821225 3.943608 3.255961 3.810423 4.917993 2.784736 4.945834 4.034072 2.643646 3.748606 4.899054 2.188565 6.056110 5.708980 6.251115 6.191276 3.446671 1.094984 7.289292 7.260306 3.920658 2.168503 3.436411 4.773143 6.482092 6.924087 5.921940 5.292950 6.621768 6.143933 6.582293 6.480007 4.342409 0.000000 7.942319 4.993775 5.883882 5.336275 7.908094 9.107446 10.577311 6.123086 3.438085 4.668016 7.076600 9.270042 3.935144 7.570563 10.545968 11.702200 2.171249 3.445118 8.211730 8.490605 1.094837 2.186549 9.593803 9.830849 10.332949 10.948080 10.340161 11.583109 9.899370 11.915136 12.641558 11.547380 2.530321 4.363931 7.749742 8.290217 0.000000 8.728832 6.201994 6.128386 4.596631 8.131511 9.489068 11.349262 5.769795 3.918277 5.386737 7.483576 9.901558 3.439596 7.008761 11.626978 12.293204 3.438400 2.167805 7.253043 8.146056 2.184376 1.095459 8.552870 9.316980 9.505871 11.719580 11.427005 12.714782 11.137019 12.296812 13.324609 12.119730 4.359739 2.526156 6.584632 8.247380 2.511710 0.000000 7.424832 8.224603 5.867119 4.937018 5.641089 6.392425 8.433912 4.667748 7.310121 7.165050 6.067810 7.267767 6.306690 3.443389 9.746109 8.398024 8.665670 6.932198 2.172058 3.921421 9.114025 8.333520 1.095287 3.440209 2.180411 8.633101 9.798189 10.601177 10.001978 7.617409 9.379611 8.408698 9.456789 6.452911 2.516713 5.015933 10.199921 8.947546 0.000000 5.012285 7.055406 5.128418 5.728734 4.804195 4.945155 5.791938 4.713924 7.265866 6.458510 4.752965 5.023403 6.941912 3.443631 7.238166 6.058723 8.622309 8.089869 3.919275 2.171960 9.551137 9.311610 3.440294 1.095389 2.179947 5.475051 7.750487 7.892593 7.382713 5.251468 6.828487 6.621372 9.034108 8.114689 5.012893 2.489594 10.590957 10.210097 4.347566 0.000000 6.940095 8.555519 6.297559 6.115755 5.807124 6.132598 7.547124 5.418847 8.216631 7.708781 6.130168 6.678691 7.503504 3.932570 9.028185 7.453622 9.624951 8.401333 3.440819 3.441576 10.321093 9.767418 2.181839 2.180765 1.095613 7.468899 9.329098 9.718178 9.327016 6.515216 8.278965 7.759324 10.244866 8.120468 4.353750 4.338960 11.410563 10.518177 2.514324 2.512884 0.000000 C19H16N4OS 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 0 332.29449999999974 AuxInfo=1/0/N:15,16,25,23,24,21,22,19,20,17,18,7,14,9,13,8,12,10,11,4,6,5,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,24.1/rA:41SO1NN2N2N2CC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;;s2s3s9;s1s3s5;s1s6s7;s4s9;s8;s7;s7;s9;s13;s14;s14;s17;s18s21;s19;s20;s23s24;s7;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2911475 0.1519487 0.1063634 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= 17391 NPrTT= 88982 LenC2= 14624 LenP2D= 45053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 274 274 274 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1423.98154092465 -1423.46733597260 0.514204952043 -1424.16970567179 -0.702369699183 -1424.43800636132 -0.268300689532 -1424.43646423736 0.001542123960 -1424.46593211617 -0.029467878815 -1424.46805786309 -0.002125746913 -1424.46830775468 -0.000249891589 -1424.46836555781 -0.000057803134 -1424.46837766928 -0.000012111467 -1424.46860604166 -0.000228372385 -1424.46861275274 -0.000006711080 -1424.46860839650 0.000004356247 -1424.46861455129 -0.000006154798 -1424.46861484559 -0.000000294293 -1424.46861485267 -0.000000007084 -1424.46861485313 -0.000000000461 -1424.46861485314 -0.000000000009 -1424.46861485323 -0.000000000084 -1424.46861485 19 1.418415865589e+03 -7.743529930991e+03 2.695732139271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274888 IEndB= 274888 NGot= 402653184 MDV= 402479327 LenX= 402479327 LenY= 402394786 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652480 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= 730000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 9.10D+02 1.43D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.62D+02 2.70D+00. 123 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.09D+00 1.01D-01. 123 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 8.94D-04 2.51D-03. 100 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.89D-07 3.06D-05. 20 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.88D-11 3.01D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 5.26D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 615 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.339 -35.644 289.677 -23.260 -21.217 149.647 692.044 -56.661 580.907 -70.628 -103.101 338.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6982.900S Fri Jun 2 10:43:05 2017 -88.13898 -18.76003 -14.08749 -14.04820 -14.04369 -14.01285 -10.02828 -10.01535 -10.00789 -9.98191 -9.96308 -9.93728 -9.93673 -9.93238 -9.92865 -9.92593 -9.92458 -9.92174 -9.91920 -9.91675 -9.91582 -9.91391 -9.91349 -9.89873 -9.89055 -7.73998 -5.76099 -5.75776 -5.75198 -0.98429 -0.96264 -0.92235 -0.86118 -0.79678 -0.78441 -0.78124 -0.74770 -0.72284 -0.71700 -0.70614 -0.68556 -0.68053 -0.63172 -0.62264 -0.61898 -0.58452 -0.57316 -0.55830 -0.55221 -0.54655 -0.52525 -0.51235 -0.49038 -0.46714 -0.45678 -0.43923 -0.43617 -0.43063 -0.42367 -0.41416 -0.40686 -0.40125 -0.39752 -0.39346 -0.39053 -0.38664 -0.38185 -0.37499 -0.36324 -0.35097 -0.34519 -0.34446 -0.33890 -0.33046 -0.32771 -0.32422 -0.31931 -0.31208 -0.31026 -0.31018 -0.28434 -0.26753 -0.26595 -0.25953 -0.24620 -0.24156 -0.23416 -0.23171 -0.23013 -0.22354 -0.21114 -0.10416 -0.09013 -0.07865 -0.04456 -0.04152 -0.03558 -0.02721 -0.01864 0.01066 0.02552 0.07735 0.08512 0.08992 0.09554 0.10697 0.10844 0.11219 0.11743 0.12138 0.12421 0.12630 0.13136 0.13675 0.14031 0.14324 0.14588 0.15366 0.15680 0.15900 0.16893 0.17580 0.18115 0.18269 0.18617 0.18908 0.19508 0.20897 0.21142 0.21425 0.22378 0.22761 0.23431 0.24107 0.24934 0.25476 0.25953 0.26547 0.27015 0.27145 0.27383 0.27723 0.28285 0.28854 0.29010 0.29774 0.30514 0.31058 0.31633 0.32463 0.32958 0.33345 0.33459 0.33756 0.34137 0.34664 0.34861 0.35097 0.35825 0.36380 0.36560 0.36937 0.37963 0.38006 0.38540 0.38903 0.39038 0.40001 0.40290 0.40469 0.41285 0.41712 0.41873 0.42848 0.43277 0.43967 0.44374 0.45091 0.45557 0.46694 0.46891 0.47890 0.48124 0.49087 0.49990 0.51050 0.51493 0.52699 0.53633 0.54936 0.55474 0.56426 0.57249 0.58312 0.58686 0.60217 0.60848 0.60978 0.62047 0.62515 0.63230 0.63978 0.64757 0.65002 0.66520 0.68140 0.68370 0.71084 0.71806 0.72797 0.73400 0.74469 0.77869 0.78082 0.80923 0.82074 0.82711 0.84941 0.87805 0.89034 0.89889 0.90253 0.91297 0.92170 0.92980 0.93990 0.95347 0.96503 0.97449 0.98350 0.99841 1.00577 1.01131 1.02300 1.03688 1.05810 1.06245 1.08779 1.09636 1.10478 1.11459 1.12315 1.13465 1.13824 1.14578 1.16368 1.18333 1.20421 1.20673 1.25252 1.26242 1.29582 1.32463 1.36084 1.36418 1.43595 1.47099 1.48787 1.50121 1.56155 1.69959 5.08808 5.11838 5.21453 7.44495 22.27360 22.34828 22.42641 22.46380 22.49086 22.50362 22.55009 22.56102 22.57576 22.58521 22.59467 22.62000 22.65922 22.66062 22.66419 22.67741 22.68245 22.76324 22.77096 31.44000 31.49567 31.54474 31.56418 41.55080 191.70645 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 S O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.331834 -0.224048 -0.260286 -0.035022 0.012877 -0.062440 -0.137983 0.059916 0.146040 0.130261 -0.233460 -0.108535 0.074193 0.329189 -0.659735 -0.670312 -0.315297 -0.350015 -0.352351 -0.318991 -0.242428 -0.202153 -0.227749 -0.236066 -0.229279 0.224649 0.231652 0.222767 0.225098 0.228401 0.207538 0.234985 0.272539 0.264181 0.261314 0.243096 0.236997 0.236387 0.230445 0.229877 0.231914 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 S O N N N N C C C C C C C C C C C C C C C C C C C 0.331834 -0.224048 -0.260286 -0.035022 0.012877 -0.062440 0.086666 0.059916 0.146040 0.130261 -0.233460 -0.108535 0.074193 0.329189 0.019782 0.000612 -0.042758 -0.085834 -0.091037 -0.075894 -0.005431 0.034234 0.002696 -0.006189 0.002635 0.00000 -1.46565243e-01 2.62658124e-01 7.08462377e-01 3.81338751e+02 -3.56442366e+01 2.89677437e+02 -2.32596454e+01 -2.12174013e+01 1.49646576e+02 -2.4337 0.0009 0.0011 0.0019 3.8361 6.8488 11.7235 24.2699 36.7567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0344 24.2443 36.7545 45.7131 53.5017 58.7187 86.8192 105.6442 129.7744 145.7967 178.7470 193.7147 197.5543 215.0728 237.5754 256.6170 272.5672 282.2526 309.3485 315.5798 352.4143 390.7128 398.4552 406.0991 429.4740 457.5820 475.0323 506.3949 533.6493 540.9965 565.3749 577.3118 594.6069 612.3580 615.0980 640.0812 652.1278 664.0897 679.7104 697.4459 698.6598 707.4579 774.8978 781.3687 790.2739 803.0258 850.9828 857.0233 867.3210 889.1807 897.2197 923.5352 932.8349 960.5197 976.0325 980.1954 980.6000 989.4243 998.5077 1000.6250 1003.6582 1020.9265 1026.8328 1039.7779 1086.3820 1087.6597 1102.2471 1102.9501 1118.8530 1165.0379 1172.1325 1174.7146 1191.1723 1197.8275 1213.2773 1258.4255 1262.2062 1283.1196 1310.4495 1319.0145 1329.5057 1380.5232 1383.6254 1392.9774 1395.9426 1413.1717 1435.5813 1442.4147 1453.3006 1458.9600 1461.2012 1467.5765 1475.1697 1484.2480 1490.0405 1543.7077 1564.9731 1588.5170 1609.7393 1613.9878 1628.0500 2982.4988 2985.9255 2995.8076 3087.0503 3091.9848 3094.7185 3106.0983 3129.1872 3138.1398 3139.0213 3150.9728 3152.3308 3162.4824 3166.8337 3174.0589 3176.0992 2.6953 6.2038 4.6149 8.5588 4.0865 6.8998 4.8913 5.8089 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