Gaussian 09 GINC-KIMIK2079 CBGUSER 000282518 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.15889999999985 0 1 AuxInfo=1/0/N:17,18,15,12,19,16,20,11,13,22,21,14,9,10,8,6,7,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,17.2,18.1,19.1/rA:39OOOO1O1NN2NNNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;s1;s2s11;s3s11;s1s2;s3s12;s6s13;s14;s14;s16;s7s19;s4s8s19;s5s9s20;s11;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s6;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10613.inp" -scrdir="/scratch/" chk=000282518.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282518 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 11 14 12 14 13 15 21 22 7 16 34 20 10 21 35 22 36 37 38 39 12 13 23 15 24 16 25 17 18 26 27 19 28 29 30 31 32 33 20 21 22 1.428 1.4593 1.432 1.4601 1.4512 1.4556 1.2259 1.2249 1.352 1.3945 1.0162 1.3703 1.4195 1.3957 1.0421 1.3844 1.0081 1.0101 1.0305 1.0312 1.5576 1.5485 1.107 1.5347 1.1054 1.495 1.1208 1.5115 1.5132 1.1056 1.0999 1.4058 1.1004 1.0956 1.1004 1.0978 1.0965 1.1011 1.4323 1.478 1.4889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 16 6 10 10 21 22 22 36 8 8 38 1 1 1 12 12 13 2 2 2 11 11 15 3 3 3 11 11 16 1 1 1 2 2 17 3 3 3 12 12 26 6 6 13 14 14 14 28 28 29 14 14 14 31 31 32 16 16 20 7 7 19 4 4 8 5 5 9 1 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 14 15 16 34 34 20 21 35 35 36 37 37 38 39 39 12 13 23 13 23 23 11 15 24 15 24 24 11 16 25 16 25 25 2 17 18 17 18 18 12 26 27 26 27 27 13 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 21 21 19 22 22 8 19 19 9 20 20 110.4496 110.021 110.4669 111.915 121.7802 126.2656 106.3416 120.6475 112.4845 122.9878 122.679 119.525 116.9615 108.6582 110.6289 105.3461 104.9703 110.6839 105.0349 105.5224 116.4135 113.8827 104.9833 110.9607 104.874 105.716 115.7997 114.1797 107.5031 107.5583 105.3409 113.0509 111.8175 111.1082 103.7687 107.1316 110.323 107.7532 110.5093 116.5331 107.9815 104.4211 107.163 112.6296 113.3851 110.6717 122.453 106.3119 131.2323 110.8946 112.3322 110.5177 107.544 107.0508 108.297 111.1001 111.4354 111.6555 108.2077 106.9986 107.2295 105.4325 124.0203 130.3935 109.9936 122.1114 127.8811 120.3571 122.4653 116.989 120.4463 122.9694 116.5703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 11 14 14 14 12 12 12 15 15 15 13 13 13 16 34 7 7 34 34 6 6 21 21 35 35 10 10 35 35 36 36 37 37 1 1 1 13 13 13 23 23 23 1 1 1 12 12 12 23 23 23 2 2 2 11 11 11 24 24 24 3 3 11 11 25 25 1 1 1 2 2 2 18 18 18 1 1 1 2 2 2 17 17 17 6 6 13 13 16 16 21 21 16 16 20 20 7 7 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 11 11 11 14 14 14 12 12 12 14 14 14 13 13 13 15 15 15 7 7 16 16 16 16 20 20 10 10 10 10 21 21 21 21 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 13 23 2 17 18 11 15 24 1 17 18 11 16 25 12 26 27 20 20 13 19 13 19 19 22 38 39 38 39 4 19 4 19 5 20 5 20 2 15 24 2 15 24 2 15 24 3 16 25 3 16 25 3 16 25 3 26 27 3 26 27 3 26 27 6 19 6 19 6 19 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 21 20 21 7 22 7 22 4 8 4 8 5 9 5 9 13.7974 -99.5969 137.0697 -23.2112 -137.0427 95.176 -15.8536 97.8996 -138.35 24.0038 137.3884 -94.2547 17.1439 -104.889 136.5243 -16.668 -136.7443 105.8102 -0.466 -178.3213 -179.4376 0.0117 -1.6988 177.7505 0.7374 -178.005 -68.2063 46.9812 133.3333 -111.4792 7.292 -177.5769 163.4363 -21.4326 -173.6965 7.6255 -4.48 176.842 1.2611 -116.1266 116.3819 118.2443 0.8565 -126.635 -114.3737 128.2385 0.747 102.4129 -139.0347 -12.7411 -10.6306 107.9218 -125.7847 -139.5259 -20.9735 105.3201 -104.0951 10.6748 137.3266 9.1961 123.966 -109.3822 137.655 -107.5752 19.0766 1.3022 -177.9949 -117.218 63.4848 116.1113 -63.1859 80.6728 -158.9534 -37.8811 -30.4393 89.9344 -148.9933 -155.2624 -34.8887 86.1836 64.6918 -174.5577 -54.6727 178.8665 -60.3829 59.502 -57.7217 63.0288 -177.0863 0.4261 -175.4781 179.8081 3.904 -0.731 177.9195 174.8109 -6.5387 36.3866 -138.6336 -138.4268 46.5531 146.0083 -35.3502 -32.4944 146.1471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11991 LenP2D= 38186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.62D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00254 0.00340 0.00458 0.00502 0.00602 0.01071 0.01128 0.01333 0.01440 0.01501 0.01619 0.01801 0.01878 0.01965 0.02000 0.02374 0.02687 0.03759 0.03889 0.04034 0.04136 0.04566 0.04875 0.05076 0.05389 0.05517 0.05738 0.05845 0.05860 0.05886 0.05920 0.06077 0.06234 0.06470 0.07530 0.07966 0.08400 0.08930 0.09388 0.09993 0.10789 0.11200 0.14254 0.14796 0.15278 0.15805 0.15825 0.15875 0.15937 0.15980 0.16003 0.16007 0.16049 0.16103 0.16361 0.17005 0.18264 0.20125 0.20981 0.22803 0.23317 0.24182 0.24613 0.25005 0.25065 0.25300 0.26080 0.26189 0.28225 0.30087 0.30998 0.31467 0.31593 0.32208 0.32729 0.32993 0.33086 0.33105 0.33523 0.33635 0.33649 0.33672 0.33705 0.33903 0.34080 0.34151 0.34230 0.35022 0.35637 0.35908 0.36394 0.37709 0.38665 0.39216 0.40681 0.42513 0.42771 0.43033 0.44578 0.44977 0.45886 0.46302 0.47063 0.48089 0.49407 0.50954 0.51194 0.82296 0.91988 2.68736 RFO step: Lambda=-2.01313578D-07. 1 2 0.00095290 0.00000042 0.00000025 0.00000010 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 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 2.77427 2.80918 2.77461 2.81915 2.82584 2.81597 2.43928 2.42033 2.58991 2.60945 1.93022 2.60043 2.68695 2.58946 1.98168 2.59092 1.92993 1.92433 1.94510 1.95299 2.96607 2.94207 2.07358 2.91303 2.08275 2.87236 2.08274 2.88416 2.90281 2.07937 2.09773 2.67942 2.08136 2.08512 2.08460 2.08638 2.08653 2.08426 2.73464 2.81104 2.81820 1.91685 1.89883 1.85410 1.99174 2.12446 2.16557 1.81440 2.07181 2.07086 2.11141 2.08453 2.07852 2.12012 1.93581 1.87710 1.95712 1.83579 1.95622 1.86331 1.84051 2.02127 1.94594 1.84745 1.98481 1.85955 1.83560 1.97907 1.95721 1.84075 1.87437 1.87926 2.03256 1.90177 1.92751 1.82511 1.88599 1.93508 1.88434 1.93483 1.99018 1.86038 1.87334 1.91832 1.95743 1.93016 1.92222 2.06159 1.84822 2.37156 1.91543 1.92236 1.91922 1.90506 1.90176 1.89974 1.91301 1.91739 1.93374 1.89673 1.89783 1.90463 1.82677 2.12910 2.32595 1.94354 2.04282 2.29676 2.12012 2.10872 2.05392 2.12815 2.15357 2.00146 0.21631 -1.77481 2.37292 -0.39399 -2.39818 1.69215 -0.29398 1.71240 -2.40566 0.42335 2.42870 -1.66295 0.57311 -1.60553 2.60179 -0.57116 -2.67154 1.52117 0.00158 -3.08492 -3.09633 -0.00922 -0.01131 3.07579 0.00679 3.13831 -2.08988 0.05601 1.30594 -2.83137 0.11180 -2.99861 2.99306 -0.11735 3.13816 -0.00455 0.00187 -3.14084 0.04842 -2.05790 2.08078 2.11894 0.01262 -2.13189 -2.00392 2.17295 0.02844 1.63569 -2.57130 -0.37756 -0.35252 1.72367 -2.36577 -2.55977 -0.48358 1.71016 -1.67861 0.36678 2.51991 0.33478 2.38017 -1.74989 2.49327 -1.74453 0.40860 -0.15285 3.06405 -2.21073 1.00617 1.89172 -1.17457 0.98381 3.08161 -1.10796 -0.98101 1.11679 -3.07278 -3.13941 -1.04162 1.05201 1.09878 -3.10146 -0.99568 3.11786 -1.08238 1.02339 -1.03445 1.04849 -3.12891 0.01232 -3.08015 3.08487 -0.00760 -0.01224 3.14134 3.07212 -0.05747 0.08270 -3.08986 -2.99361 0.11702 3.12349 -0.01697 -0.03065 3.11208 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00005 0.00002 -0.00001 0.00005 0.00000 -0.00003 -0.00001 0.00008 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00018 -0.00021 0.00001 0.00019 -0.00020 0.00010 0.00004 -0.00014 0.00005 -0.00011 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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0.00016 0.00002 0.00019 0.00018 0.00004 -0.00036 -0.00024 -0.00032 -0.00031 -0.00020 -0.00028 -0.00032 -0.00020 -0.00028 0.00095 0.00071 0.00092 0.00068 0.00104 0.00080 -0.00025 -0.00025 -0.00025 -0.00009 -0.00009 -0.00008 -0.00018 -0.00018 -0.00017 0.00017 0.00008 0.00015 0.00024 0.00016 0.00022 0.00020 0.00012 0.00018 -0.00033 -0.00016 -0.00011 0.00007 0.00065 -0.00013 0.00045 -0.00033 -0.00061 -0.00035 -0.00038 -0.00011 -0.00051 -0.00101 0.00030 -0.00021 -0.00002 -0.00002 0.00005 -0.00003 -0.00016 -0.00002 0.00004 -0.00003 -0.00005 0.00007 -0.00001 -0.00007 -0.00014 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00013 0.00010 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00003 -0.00003 -0.00010 0.00015 -0.00003 -0.00007 0.00009 0.00003 0.00011 0.00006 -0.00006 0.00002 0.00003 -0.00006 0.00013 0.00018 -0.00024 -0.00007 0.00022 -0.00008 -0.00002 0.00008 -0.00012 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0.00099 0.00120 0.00093 0.00143 0.00116 -0.00104 -0.00105 -0.00103 -0.00081 -0.00081 -0.00079 -0.00092 -0.00092 -0.00090 0.00005 -0.00006 0.00005 0.00013 0.00002 0.00013 0.00006 -0.00004 0.00006 -0.00026 -0.00021 -0.00001 0.00004 0.00050 -0.00012 0.00045 -0.00018 -0.00090 -0.00044 -0.00083 -0.00037 -0.00011 -0.00056 0.00055 0.00009 2.77425 2.80916 2.77466 2.81912 2.82568 2.81594 2.43932 2.42030 2.58985 2.60952 1.93021 2.60036 2.68681 2.58949 1.98172 2.59092 1.92992 1.92435 1.94512 1.95297 2.96620 2.94217 2.07356 2.91308 2.08273 2.87234 2.08273 2.88417 2.90281 2.07938 2.09773 2.67935 2.08136 2.08512 2.08460 2.08638 2.08654 2.08426 2.73468 2.81108 2.81817 1.91682 1.89873 1.85424 1.99171 2.12439 2.16565 1.81444 2.07192 2.07092 2.11135 2.08455 2.07855 2.12006 1.93594 1.87728 1.95688 1.83572 1.95644 1.86323 1.84050 2.02135 1.94581 1.84736 1.98515 1.85940 1.83559 1.97915 1.95707 1.84088 1.87439 1.87942 2.03236 1.90177 1.92744 1.82498 1.88593 1.93527 1.88423 1.93504 1.99008 1.86053 1.87337 1.91830 1.95749 1.92997 1.92219 2.06173 1.84824 2.37143 1.91539 1.92232 1.91924 1.90509 1.90175 1.89977 1.91299 1.91732 1.93393 1.89669 1.89775 1.90465 1.82676 2.12916 2.32590 1.94354 2.04300 2.29659 2.12020 2.10868 2.05390 2.12819 2.15353 2.00147 0.21660 -1.77457 2.37322 -0.39472 -2.39869 1.69169 -0.29470 1.71178 -2.40635 0.42425 2.42941 -1.66232 0.57259 -1.60590 2.60141 -0.57055 -2.67110 1.52164 0.00193 -3.08430 -3.09656 -0.00927 -0.01183 3.07546 0.00626 3.13831 -2.08940 0.05639 1.30594 -2.83146 0.11187 -2.99900 2.99363 -0.11723 3.13761 -0.00465 0.00202 -3.14024 0.04868 -2.05797 2.08085 2.11942 0.01277 -2.13160 -2.00355 2.17298 0.02861 1.63594 -2.57106 -0.37757 -0.35230 1.72389 -2.36580 -2.55956 -0.48337 1.71012 -1.67914 0.36641 2.51942 0.33430 2.37985 -1.75033 2.49280 -1.74484 0.40817 -0.15160 3.06504 -2.20953 1.00710 1.89315 -1.17341 0.98276 3.08056 -1.10898 -0.98182 1.11598 -3.07357 -3.14033 -1.04254 1.05110 1.09883 -3.10152 -0.99563 3.11799 -1.08236 1.02353 -1.03439 1.04845 -3.12885 0.01206 -3.08036 3.08485 -0.00756 -0.01174 3.14122 3.07257 -0.05765 0.08181 -3.09030 -2.99444 0.11664 3.12338 -0.01753 -0.03010 3.11217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000034 0.004398 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.867420e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 11 14 12 14 13 15 21 22 7 16 34 20 10 21 35 22 36 37 38 39 12 13 23 15 24 16 25 17 18 26 27 19 28 29 30 31 32 33 20 21 22 1.4681 1.4866 1.4683 1.4918 1.4954 1.4901 1.2908 1.2808 1.3705 1.3809 1.0214 1.3761 1.4219 1.3703 1.0487 1.3711 1.0213 1.0183 1.0293 1.0335 1.5696 1.5569 1.0973 1.5415 1.1021 1.52 1.1021 1.5262 1.5361 1.1004 1.1101 1.4179 1.1014 1.1034 1.1031 1.1041 1.1041 1.1029 1.4471 1.4875 1.4913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 13 7 7 16 6 10 10 21 22 22 36 8 8 38 1 1 1 12 12 13 2 2 2 11 11 15 3 3 3 11 11 16 1 1 1 2 2 17 3 3 3 12 12 26 6 6 13 14 14 14 28 28 29 14 14 14 31 31 32 16 16 20 7 7 19 4 4 8 5 5 9 1 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 14 15 16 34 34 20 21 35 35 36 37 37 38 39 39 12 13 23 13 23 23 11 15 24 15 24 24 11 16 25 16 25 25 2 17 18 17 18 18 12 26 27 26 27 27 13 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 21 21 19 22 22 8 19 19 9 20 20 109.8275 108.7951 106.2318 114.1183 121.7223 124.0778 103.9577 118.7058 118.6514 120.9749 119.4349 119.0903 121.4741 110.9139 107.5502 112.1347 105.183 112.0833 106.7596 105.4535 115.8101 111.4939 105.8513 113.7213 106.5442 105.1721 113.3924 112.1401 105.4673 107.3933 107.6736 116.457 108.9636 110.4382 104.5713 108.059 110.8719 107.9649 110.8577 114.0292 106.5919 107.3346 109.9116 112.1523 110.5898 110.1349 118.1206 105.8955 135.8802 109.7461 110.1433 109.963 109.1518 108.9631 108.8474 109.6073 109.8585 110.7952 108.6745 108.7377 109.1272 104.6663 121.9885 133.2673 111.3569 117.0452 131.5947 121.4742 120.8205 117.6808 121.9339 123.3906 114.6754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 14 14 14 11 11 11 14 14 14 12 12 12 15 15 15 13 13 13 16 34 7 7 34 34 6 6 21 21 35 35 10 10 35 35 36 36 37 37 1 1 1 13 13 13 23 23 23 1 1 1 12 12 12 23 23 23 2 2 2 11 11 11 24 24 24 3 3 11 11 25 25 1 1 1 2 2 2 18 18 18 1 1 1 2 2 2 17 17 17 6 6 13 13 16 16 21 21 16 16 20 20 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 11 11 11 14 14 14 12 12 12 14 14 14 13 13 13 15 15 15 7 7 16 16 16 16 20 20 10 10 10 10 21 21 21 21 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 13 23 2 17 18 11 15 24 1 17 18 11 16 25 12 26 27 20 20 13 19 13 19 19 22 38 39 38 39 4 19 4 19 5 20 5 20 2 15 24 2 15 24 2 15 24 3 16 25 3 16 25 3 16 25 3 26 27 3 26 27 3 26 27 6 19 6 19 6 19 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 21 20 21 7 22 7 22 4 8 4 8 5 9 5 12.3936 -101.689 135.9581 -22.5738 -137.4056 96.9533 -16.8438 98.1132 -137.8339 24.2564 139.1542 -95.2803 32.8367 -91.9901 149.0715 -32.7251 -153.0679 87.1569 0.0905 -176.7531 -177.4065 -0.5284 -0.6481 176.23 0.3888 179.8117 -119.741 3.209 74.8246 -162.2254 6.4056 -171.8077 171.4896 -6.7237 179.8034 -0.2608 0.1074 -179.9567 2.7742 -117.9089 119.2196 121.4064 0.7233 -122.1482 -114.8159 124.501 1.6296 93.7183 -147.3249 -21.6326 -20.1978 98.759 -135.5488 -146.6639 -27.7071 97.9851 -96.1771 21.0152 144.3803 19.1812 136.3736 -100.2614 142.8537 -99.954 23.4111 -8.7579 175.557 -126.6656 57.6493 108.3874 -67.2977 56.368 176.5631 -63.4812 -56.2078 63.9872 -176.0571 -179.8752 -59.6802 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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|-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 0 294.15889999999985 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1.102143 3.279708 3.231511 2.207160 3.878279 4.149671 4.275461 4.679625 5.529682 5.056044 6.786182 2.485182 0.000000 2.527216 4.016845 2.109866 2.957628 6.197180 3.142422 4.281487 4.793623 6.575816 5.556772 2.180317 3.327228 1.102137 3.487424 3.282406 2.166803 4.795854 3.470098 3.129922 4.252509 3.451368 5.651920 2.791660 4.213896 0.000000 3.995410 2.602990 2.099623 6.104038 8.383197 4.153867 5.406883 7.607758 8.011894 8.611953 3.342483 2.205950 3.294453 3.495769 1.100357 4.162972 4.833689 3.417120 5.490252 6.079301 6.324275 7.508413 4.252920 2.840050 4.021220 0.000000 4.275686 3.394270 2.139980 5.343054 6.842146 2.894948 3.951111 6.390467 6.408207 7.537923 3.069804 2.193644 2.868583 4.348621 1.110071 3.080154 5.701626 4.656435 4.228235 4.605075 5.237542 5.945383 3.626120 2.384247 3.891439 1.812176 0.000000 2.648560 2.648485 5.410490 5.510676 9.679376 7.285212 8.411572 7.571856 10.537905 7.748539 3.620953 3.636185 5.007933 2.162947 5.003283 6.229181 1.101406 3.510206 6.889560 8.194215 6.522959 9.454927 3.863875 3.905579 5.166134 5.227784 5.820774 0.000000 3.405336 2.719752 5.511231 6.740266 10.859111 7.817838 9.079791 8.908203 11.447478 9.201827 4.440363 4.112441 5.540130 2.169501 5.115983 6.945820 1.103399 2.825531 7.866474 9.098600 7.728873 10.472330 5.040018 4.604159 5.618183 4.970572 6.082324 1.796660 0.000000 2.711259 3.407103 5.486097 5.721935 10.176928 7.581840 8.787279 7.989211 11.015882 8.093925 4.103721 4.434829 5.118757 2.166999 5.500021 6.510692 1.103123 2.827265 7.256197 8.609259 6.869158 9.926435 4.570389 5.059793 4.910916 5.628908 6.487586 1.794330 1.794655 0.000000 2.762697 3.444810 3.971359 5.682587 9.707141 6.337113 7.647368 7.933666 10.110030 8.344027 3.833599 4.157908 4.045081 2.171815 4.483594 5.545558 2.816793 1.104063 6.599713 7.775054 6.633731 9.204705 4.733813 5.169637 3.601417 4.442963 5.574054 3.816134 3.175534 2.626230 0.000000 3.442080 2.761934 3.990600 6.697507 10.405127 6.600915 7.964680 8.846721 10.561544 9.413005 4.181705 3.801096 4.553166 2.175097 3.988304 6.035516 2.826942 1.104145 7.251026 8.297709 7.508580 9.774883 5.179026 4.714164 4.507051 3.558340 5.080946 3.823600 2.635300 3.193274 1.794087 0.000000 2.733645 2.748856 2.379222 5.428175 8.833374 4.942670 6.304374 7.459331 8.903763 8.157587 3.093135 3.061192 2.967632 2.186113 2.893989 4.418765 3.518366 1.102944 5.685057 6.666758 6.093138 8.149387 4.171534 4.147192 2.867712 2.785024 3.973240 4.335060 3.832680 3.826725 1.793821 1.798248 0.000000 5.131300 5.269627 2.267800 5.019286 5.578110 1.021427 2.096131 5.663479 4.760088 6.948777 3.962154 4.051698 2.715047 5.645643 2.922195 2.128543 7.139681 5.558606 3.218774 3.141748 4.590296 4.481984 4.424158 4.526636 3.354679 3.591358 2.560874 7.402679 7.706218 7.631187 6.147585 6.223294 4.588276 0.000000 6.484205 7.908078 6.450173 3.264200 1.678160 4.688961 4.161420 1.048661 3.801230 2.133372 5.564654 6.687965 5.203750 7.863659 6.937939 4.051993 8.767522 8.555315 2.637509 2.785434 2.111035 2.483112 4.818636 6.681523 5.404972 8.028128 6.661488 8.475903 9.771291 8.930081 8.728027 9.573965 8.105867 5.708882 0.000000 8.257364 8.796272 6.241429 6.335466 3.226560 3.616108 2.256217 5.267453 1.021274 6.615724 6.946570 7.364712 5.932413 9.191270 6.673781 4.464421 10.536831 9.420020 3.979804 2.538630 5.171386 2.073412 6.764411 7.397960 6.430330 7.507304 5.942128 10.514342 11.283617 10.963242 9.879044 10.215766 8.550470 4.167744 4.550419 0.000000 9.243256 9.998775 7.671436 6.782914 2.551233 5.056203 3.706083 5.148512 1.018312 6.317440 7.974240 8.557287 7.107958 10.330407 8.091319 5.589549 11.570873 10.701426 4.702007 3.351702 5.511300 2.067451 7.581586 8.494308 7.535833 9.009556 7.379018 11.435037 12.400921 11.939618 11.090015 11.568056 9.911965 5.767685 4.202525 1.779306 0.000000 6.541718 8.197588 7.668056 3.406370 4.096299 6.601621 6.416371 2.031267 6.315030 1.029303 6.027279 7.271002 6.234982 7.969826 8.005114 5.580612 8.454470 8.930904 4.380247 5.085750 3.083108 5.007828 5.056700 7.173585 6.314181 9.077709 7.938160 7.953613 9.516004 8.475887 8.971909 9.951125 8.790067 7.579317 2.561610 7.066832 6.635639 0.000000 5.376304 7.332295 6.716359 2.212647 4.591465 6.034045 6.124389 1.993993 6.582732 1.033477 5.104107 6.540378 5.225983 6.851826 7.262775 4.848280 7.352551 7.668540 3.874508 4.907803 2.402224 5.222277 4.291493 6.686457 5.065994 8.286193 7.403544 7.009391 8.445799 7.232487 7.570615 8.729068 7.558397 6.937048 2.923349 7.184231 7.083117 1.711479 0.000000 0.5416724 0.1632134 0.1332500 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= 244 244 244 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11885 LenP2D= 37763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.12D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1115.53886920938 -1114.85032243840 0.688546770973 -1115.59088879507 -0.740566356671 -1115.92547251315 -0.334583718080 -1115.91133012580 0.014142387350 -1115.94415976959 -0.032829643782 -1115.94573619707 -0.001576427488 -1115.94586178289 -0.000125585815 -1115.94593404680 -0.000072263910 -1115.94593961729 -0.000005570493 -1115.94586109711 0.000078520180 -1115.94585849638 0.000002600734 -1115.94586318735 -0.000004690970 -1115.94586389993 -0.000000712584 -1115.94586425867 -0.000000358734 -1115.94586427009 -0.000000011424 -1115.94586427112 -0.000000001032 -1115.94586427114 -0.000000000019 -1115.94586427120 -0.000000000062 -1115.94586427 19 1.111998312112e+03 -6.487509645451e+03 2.321519576646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. -2.62262080e-01 -1.62858853e+00 4.73554489e-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 8 8 8 8 8 7 7 7 7 7 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 -0.002832266 0.024223089 -0.001536074 -0.023288897 -0.005513104 -0.008566213 -0.000562491 -0.005492478 0.017826539 -0.041667445 0.034898341 0.044464379 0.003795308 0.048273235 -0.050128503 -0.013425845 0.022987825 -0.002774258 0.031288931 -0.012561364 -0.001756677 0.016417083 -0.008102400 -0.007867983 -0.006362716 -0.004551153 0.000808267 -0.009045509 0.009559819 0.001299697 0.011769359 0.005472462 -0.001552206 0.003517618 -0.013378166 -0.005922166 0.009572758 0.006691561 0.010479747 -0.004406467 0.003893128 -0.002379030 0.000345459 -0.012457624 0.002861982 0.007267280 -0.000847621 0.003132294 -0.009471221 0.009990234 -0.003581558 -0.001551439 -0.001315199 0.013850976 0.002696205 -0.007282374 -0.004155836 -0.008860323 -0.007002187 0.003367704 0.030493057 -0.019985541 -0.044607244 0.006116573 -0.043867800 0.044574657 0.001779395 -0.007794533 0.002934701 0.006600052 -0.000531562 0.003374368 0.003194935 -0.000185463 -0.013871215 -0.001648018 -0.002390196 -0.009236109 -0.001647745 -0.005564991 -0.006528681 0.002718704 -0.002374025 -0.000645130 -0.004542538 -0.001340052 0.003031569 0.001011559 0.001155097 0.003445770 -0.000812388 0.004756957 0.000251739 -0.005348401 -0.001232939 -0.001377137 0.002523683 -0.001219152 -0.000821579 -0.001145305 -0.001563886 0.001544169 -0.007305903 -0.003510461 0.009546074 -0.006604992 -0.006868498 0.007828244 0.006160298 0.005093870 -0.005923146 -0.002366247 -0.000287858 -0.004980529 0.005627895 0.000225009 0.003588396 0.050128503 0.014255390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1115.97905435821 -1115.97907598411 -0.000021625901 -1115.97907551874 0.000000465372 -1115.97907611623 -0.000000597497 -1115.97907617787 -0.000000061633 -1115.97907619748 -0.000000019617 -1115.97907619867 -0.000000001190 -1115.97907619869 -0.000000000018 -1115.97907619873 -0.000000000041 -1115.97907620 9 1.110997585231e+03 -6.443113794769e+03 2.300128088802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792544 -18.772501 -18.768705 -18.760639 -18.723005 -14.099627 -14.056848 -14.037132 -14.036669 -14.014228 -10.034150 -10.004320 -9.997208 -9.979640 -9.974971 -9.971400 -9.966259 -9.963370 -9.962131 -9.942420 -9.883732 -9.881953 -1.000158 -0.989190 -0.969456 -0.956735 -0.946129 -0.901239 -0.878559 -0.850887 -0.787285 -0.760212 -0.740199 -0.726176 -0.686997 -0.672269 -0.633254 -0.626882 -0.600983 -0.573681 -0.558081 -0.547166 -0.530711 -0.525125 -0.514572 -0.495063 -0.481920 -0.467824 -0.458938 -0.443463 -0.442909 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57.419148 57.409641 57.410821 57.406184 57.410071 57.400467 57.395301 57.382005 57.384418 57.396076 57.389943 57.392432 80.091336 80.083856 80.074267 80.061885 80.046745 105.846493 105.844275 105.843291 105.841491 105.844006 1.110997585231D+03 PT17118.700S 2018-03-31T02:39:45.000+02:00 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 O O O O O N N N N N 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 -0.253191 -0.263043 -0.279992 -0.240084 -0.261535 -0.405770 -0.049810 -0.393428 -0.612757 -0.499917 -0.187585 -0.151592 -0.162235 0.394274 -0.369989 0.341198 -0.743209 -0.729765 -0.080997 -0.080228 0.092957 0.185795 0.275423 0.260178 0.303292 0.254785 0.216442 0.245087 0.219966 0.240996 0.233635 0.226480 0.270086 0.358343 0.383502 0.340075 0.333107 0.294612 0.294895 0.00000 -14.09963 -14.05685 -14.03713 -14.03667 -14.01423 -10.03415 -10.00432 -9.99721 -9.97964 -9.97497 -9.97140 -9.96626 -9.96337 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79254 -18.77250 -18.76870 -18.76064 -18.72300 -14.09963 -14.05685 -14.03713 -14.03667 -14.01423 -10.03415 -10.00432 -9.99721 -9.97964 -9.97497 -9.97140 -9.96626 -9.96337 -9.96213 -9.94242 -9.88373 -9.88195 -1.00016 -0.98919 -0.96946 -0.95673 -0.94613 -0.90124 -0.87856 -0.85089 -0.78729 -0.76021 -0.74020 -0.72618 -0.68700 -0.67227 -0.63325 -0.62688 -0.60098 -0.57368 -0.55808 -0.54717 -0.53071 -0.52512 -0.51457 -0.49506 -0.48192 -0.46782 -0.45894 -0.44346 -0.44291 -0.43354 -0.42376 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5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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|38 H 1S|2S|39 H 1S|2S 1.13243 0.85926 0.94807 0.93314 0.94968 1.12236 1.32913 0.17807 0.36453 0.44989 1.13243 0.85928 0.94808 0.92417 1.01565 1.13705 1.24897 0.27173 0.34674 0.39000 1.13245 0.85931 0.94759 0.92412 1.26264 1.02182 1.10653 0.44060 0.25223 0.34858 1.13250 0.85923 0.96470 0.88257 1.05278 1.21008 1.11657 0.27079 0.42028 0.42993 1.13246 0.85928 0.96247 0.87896 1.27443 1.06276 1.05771 0.45679 0.26740 0.36919 1.15925 0.83097 0.83795 0.76661 0.94335 1.04208 1.09210 0.14107 0.25464 0.36710 1.15998 0.83005 0.89876 0.82230 0.85924 1.05924 0.92225 0.04112 0.22967 0.25026 1.15923 0.83101 0.83336 0.74197 1.04516 0.90706 1.12168 0.21152 0.13671 0.40681 1.15911 0.83130 0.82734 0.73061 0.99524 1.01893 1.13376 0.21742 0.24594 0.45058 1.15943 0.83101 0.85277 0.78360 1.14486 0.86564 1.01606 0.38680 0.21546 0.24551 1.17447 0.81390 0.74841 0.57527 0.81849 0.82910 0.89685 0.04706 0.08858 0.15886 1.17446 0.81397 0.74563 0.55552 0.71561 0.88320 0.95187 0.03920 0.06971 0.18421 1.17445 0.81382 0.74353 0.62143 0.85027 0.78939 0.91414 0.00790 0.07684 0.16400 1.17474 0.81381 0.77705 0.41349 0.79854 0.72659 0.87559 -0.01450 0.04593 0.05024 1.17444 0.81408 0.74773 0.62249 0.92643 0.88257 0.77604 0.20949 0.11518 0.09619 1.17438 0.81390 0.76018 0.37287 0.92320 0.81095 0.82809 -0.20615 0.00082 0.13565 1.17422 0.81425 0.72859 0.68841 0.89100 0.91008 0.92587 0.16315 0.18144 0.21767 1.17422 0.81429 0.72697 0.69040 0.93809 0.92922 0.86075 0.22151 0.21195 0.12240 1.17428 0.81380 0.74273 0.54161 0.87817 0.89938 0.85226 -0.05345 0.04177 0.20439 1.17431 0.81386 0.75772 0.44710 0.91053 0.84166 0.84531 -0.00655 0.06652 0.19627 1.17442 0.81390 0.77756 0.25782 0.83595 0.87668 0.80678 0.02735 0.10540 0.16137 1.17453 0.81396 0.79059 0.23537 0.89563 0.82667 0.76507 0.13978 0.02558 0.13258 0.51096 0.19601 0.51594 0.23694 0.50671 0.20262 0.51096 0.23229 0.51479 0.27408 0.50782 0.25061 0.50767 0.27642 0.50726 0.27103 0.50751 0.27193 0.50781 0.27700 0.50755 0.22306 0.47945 0.15430 0.45446 0.15122 0.48056 0.15732 0.48690 0.17326 0.49925 0.20897 0.48625 0.19660 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 O O O O O N N N N N 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 -0.266555 -0.274094 -0.295873 -0.339446 -0.321450 -0.435109 -0.072866 -0.394512 -0.610226 -0.501140 -0.151001 -0.133374 -0.155780 0.338540 -0.364628 0.386108 -0.694669 -0.689779 -0.094932 -0.046731 0.162768 0.200253 0.293031 0.247118 0.290678 0.256754 0.211125 0.241569 0.215908 0.221706 0.220562 0.215196 0.269393 0.366251 0.394321 0.362113 0.339843 0.291781 0.317148 0.00000 3.10576667e-01 -1.91627586e+00 -1.34093832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7894 -4.8707 -0.3408 4.9460 -121.6548 -127.0753 -124.5321 -12.5254 -1.6655 -4.1746 2.7660 -2.6546 -0.1114 -12.5254 -1.6655 -4.1746 135.6241 -61.7046 27.0058 28.0437 -72.7462 45.9734 31.3783 14.1032 -3.5039 -5.3483 -6778.5391 -1898.9178 -665.4115 -706.8105 249.8296 -199.0712 178.3035 308.1302 233.6274 -1598.9308 -1411.3649 -351.6752 105.0488 73.5101 -17.1850 0 -1115.9790762 7.428E-9 2.47E-5 2.0564273,-1.9736249,-0.0828023,-9.3123058,-1.2382345,-3.1036769 C01 [X(C12H17N5O5)] 0.3105767 -1.9162759 -0.1340938 @ -0.000012208 0.000019653 -0.000045571 -0.000009894 0.000048301 -0.000044549 0.000022785 0.000012561 -0.000006366 -0.000052752 -0.000003316 0.000011167 -0.000052001 0.000049628 0.000002850 0.000027254 -0.000056684 0.000014749 -0.000074123 0.000049133 -0.000041159 0.000083623 0.000014998 -0.000033947 -0.000009176 0.000004208 -0.000005538 -0.000006302 -0.000030873 0.000031695 0.000023579 0.000011944 0.000011915 -0.000027047 -0.000031909 0.000006477 -0.000010093 -0.000027421 0.000028571 0.000024673 -0.000051693 0.000031486 0.000009420 0.000007525 0.000016558 0.000017971 0.000038187 -0.000008069 -0.000012921 0.000005330 0.000008007 0.000003691 0.000004892 -0.000001235 -0.000056664 -0.000022901 -0.000000613 0.000059640 -0.000038440 0.000055884 0.000030850 -0.000010904 0.000011206 -0.000009751 0.000018825 -0.000039908 -0.000009709 0.000006082 0.000014316 -0.000008805 -0.000012690 0.000008543 0.000008073 -0.000005166 -0.000010300 0.000010258 -0.000006982 0.000004627 0.000004219 0.000004877 -0.000015221 0.000007047 0.000002119 0.000002884 0.000003666 -0.000007862 0.000004514 -0.000001177 -0.000003650 0.000005858 -0.000002429 0.000000157 0.000004205 -0.000004908 -0.000004805 -0.000001501 -0.000003553 0.000000823 0.000010738 0.000000127 -0.000002216 -0.000001148 0.000000660 -0.000012523 0.000000941 0.000005068 0.000005460 0.000001193 0.000010796 -0.000000099 -0.000002913 -0.000019998 0.000017623 0.000004847 0.000030112 0.000007810 -0.000035190 294.15889999999985 AuxInfo=1/0/N:17,18,15,12,19,16,20,11,13,22,21,14,9,10,8,6,7,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,17.2,18.1,19.1/rA:39OOOO1O1NN2NNNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;s1;s2s11;s3s11;s1s2;s3s12;s6s13;s14;s14;s16;s7s19;s4s8s19;s5s9s20;s11;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s6;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000282518 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H17N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.15889999999985 0 1 AuxInfo=1/0/N:17,18,15,12,19,16,20,11,13,22,21,14,9,10,8,6,7,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,17.2,18.1,19.1/rA:39OOOO1O1NN2NNNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;s1;s2s11;s3s11;s1s2;s3s12;s6s13;s14;s14;s16;s7s19;s4s8s19;s5s9s20;s11;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s6;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26724.inp" -scrdir="/scratch/" chk=000282518-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 000282518 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000063 0.074407 0.023411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.934567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.0090201845 254 596 254 82 82 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 39 39 39 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 0 294.15889999999985 AuxInfo=1/0/N:17,18,15,12,19,16,20,11,13,22,21,14,9,10,8,6,7,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,17.2,18.1,19.1/rA:39OOOO1O1NN2NNNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;s1;s2s11;s3s11;s1s2;s3s12;s6s13;s14;s14;s16;s7s19;s4s8s19;s5s9s20;s11;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s6;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356112 0.000000 3.235752 3.286530 0.000000 3.432512 5.325168 4.522605 0.000000 7.586504 8.729948 6.867971 4.649432 0.000000 4.945935 5.398582 2.633879 4.234154 4.606281 0.000000 6.100391 6.629987 4.003624 4.710081 3.637261 1.370520 0.000000 5.639448 7.214486 6.028394 2.321824 2.684274 4.668246 4.446125 0.000000 8.311142 9.034542 6.654864 6.022757 2.319027 4.037904 2.689572 4.634554 0.000000 6.066325 7.862330 7.044177 2.734229 3.778707 5.981208 5.844910 1.421871 5.916831 0.000000 1.468082 2.424519 2.429349 2.984341 6.475145 3.695715 4.806184 4.858200 7.031737 5.575733 0.000000 2.413673 1.468261 2.430774 4.471855 7.377043 4.074627 5.238237 6.100019 7.598162 6.923996 1.569577 0.000000 2.509522 3.485122 1.495368 3.029061 5.875859 2.489111 3.711250 4.663764 6.123464 5.592203 1.556875 2.487906 0.000000 1.486553 1.491829 3.472348 4.902801 8.861412 5.703500 6.971078 7.060972 9.364349 7.533890 2.417764 2.406818 3.375759 0.000000 3.428135 2.520531 1.490146 5.101546 7.329397 3.280124 4.529647 6.520942 7.095533 7.546551 2.471092 1.541510 2.387970 3.338975 0.000000 3.818466 4.710153 2.430098 2.903106 4.465634 1.380862 2.309055 3.755031 4.607994 4.940216 2.615880 3.435413 1.519986 4.809317 3.145522 0.000000 2.438416 2.441202 4.994723 5.687637 9.918846 7.134945 8.354173 7.877344 10.634820 8.125010 3.606010 3.609038 4.768740 1.526231 4.748534 6.144421 0.000000 2.489290 2.493390 3.301195 5.639306 9.436058 5.818964 7.164785 7.811638 9.704631 8.358537 3.295040 3.266326 3.613450 1.536099 3.548776 5.126080 2.568716 0.000000 4.583098 5.745470 3.837808 2.417956 3.157073 2.233757 2.331984 2.446273 3.816515 3.751478 3.447789 4.455576 2.723069 5.790117 4.427430 1.417890 6.965593 6.284422 0.000000 5.908198 6.793358 4.540130 3.809726 2.442717 2.163737 1.376090 3.122841 2.410621 4.530993 4.668602 5.405729 3.782301 7.003415 5.073166 2.267937 8.257210 7.393347 1.447109 0.000000 4.394309 5.972816 4.699195 1.290809 3.375035 3.657589 3.793852 1.370283 4.782005 2.402299 3.571957 4.869239 3.303374 5.793030 5.254311 2.541228 6.721409 6.475679 1.487538 2.694017 0.000000 7.249170 8.185518 6.028213 4.723392 1.280786 3.571226 2.446207 3.268740 1.371058 4.577951 6.032484 6.782348 5.243524 8.408471 6.504071 3.742124 9.598618 8.856613 2.680214 1.491329 3.457427 0.000000 2.070831 3.183775 3.337215 2.351537 5.859228 3.926222 4.797183 4.062443 6.702833 4.711532 1.097289 2.273179 2.209024 3.226469 3.295521 2.717207 4.122578 4.290999 3.089905 4.378507 2.907263 5.593473 0.000000 3.185896 2.071740 3.328911 4.791166 7.324206 4.452996 5.435123 6.144330 7.584774 6.972592 2.247648 1.102143 3.279709 3.231512 2.207161 3.878280 4.149671 4.275462 4.679625 5.529683 5.056045 6.786183 2.485182 0.000000 2.527216 4.016845 2.109866 2.957629 6.197180 3.142422 4.281487 4.793623 6.575817 5.556772 2.180317 3.327227 1.102137 3.487424 3.282406 2.166804 4.795853 3.470097 3.129922 4.252510 3.451369 5.651921 2.791661 4.213896 0.000000 3.995410 2.602991 2.099623 6.104038 8.383197 4.153866 5.406883 7.607758 8.011894 8.611953 3.342482 2.205950 3.294453 3.495769 1.100357 4.162972 4.833689 3.417120 5.490251 6.079300 6.324275 7.508413 4.252920 2.840050 4.021220 0.000000 4.275686 3.394271 2.139980 5.343054 6.842145 2.894947 3.951111 6.390466 6.408207 7.537922 3.069804 2.193644 2.868583 4.348621 1.110071 3.080153 5.701626 4.656435 4.228234 4.605075 5.237542 5.945383 3.626119 2.384247 3.891438 1.812176 0.000000 2.648560 2.648484 5.410491 5.510677 9.679377 7.285212 8.411572 7.571856 10.537906 7.748539 3.620953 3.636185 5.007933 2.162947 5.003284 6.229181 1.101407 3.510205 6.889560 8.194215 6.522959 9.454927 3.863875 3.905579 5.166134 5.227785 5.820774 0.000000 3.405335 2.719752 5.511231 6.740266 10.859111 7.817838 9.079791 8.908203 11.447479 9.201827 4.440363 4.112441 5.540130 2.169501 5.115984 6.945821 1.103399 2.825531 7.866474 9.098600 7.728874 10.472331 5.040018 4.604159 5.618182 4.970572 6.082324 1.796660 0.000000 2.711259 3.407102 5.486097 5.721935 10.176928 7.581840 8.787279 7.989211 11.015883 8.093925 4.103721 4.434829 5.118757 2.166999 5.500021 6.510692 1.103123 2.827265 7.256196 8.609259 6.869158 9.926436 4.570389 5.059793 4.910916 5.628908 6.487586 1.794330 1.794655 0.000000 2.762698 3.444810 3.971359 5.682588 9.707142 6.337113 7.647368 7.933666 10.110030 8.344027 3.833599 4.157908 4.045081 2.171815 4.483594 5.545559 2.816793 1.104062 6.599714 7.775054 6.633732 9.204706 4.733814 5.169638 3.601417 4.442963 5.574054 3.816134 3.175533 2.626229 0.000000 3.442080 2.761935 3.990601 6.697507 10.405128 6.600915 7.964681 8.846721 10.561545 9.413006 4.181706 3.801096 4.553167 2.175097 3.988304 6.035517 2.826941 1.104146 7.251026 8.297710 7.508581 9.774884 5.179027 4.714165 4.507051 3.558341 5.080947 3.823600 2.635300 3.193274 1.794086 0.000000 2.733646 2.748856 2.379223 5.428176 8.833375 4.942669 6.304374 7.459331 8.903764 8.157588 3.093136 3.061192 2.967632 2.186113 2.893990 4.418766 3.518366 1.102945 5.685057 6.666758 6.093139 8.149387 4.171534 4.147193 2.867712 2.785024 3.973240 4.335060 3.832680 3.826725 1.793821 1.798248 0.000000 5.131301 5.269628 2.267800 5.019286 5.578111 1.021427 2.096130 5.663480 4.760088 6.948778 3.962154 4.051698 2.715047 5.645643 2.922195 2.128543 7.139681 5.558606 3.218774 3.141748 4.590297 4.481985 4.424159 4.526637 3.354679 3.591358 2.560874 7.402679 7.706218 7.631187 6.147585 6.223295 4.588276 0.000000 6.484205 7.908077 6.450172 3.264200 1.678160 4.688961 4.161420 1.048661 3.801230 2.133372 5.564654 6.687965 5.203750 7.863659 6.937938 4.051993 8.767522 8.555314 2.637509 2.785434 2.111034 2.483112 4.818636 6.681523 5.404971 8.028128 6.661488 8.475903 9.771291 8.930081 8.728027 9.573966 8.105866 5.708882 0.000000 8.257365 8.796272 6.241428 6.335466 3.226560 3.616109 2.256217 5.267453 1.021274 6.615724 6.946570 7.364712 5.932412 9.191270 6.673781 4.464421 10.536831 9.420020 3.979804 2.538630 5.171386 2.073411 6.764411 7.397961 6.430330 7.507304 5.942127 10.514342 11.283617 10.963242 9.879044 10.215766 8.550470 4.167744 4.550418 0.000000 9.243257 9.998775 7.671436 6.782914 2.551233 5.056204 3.706084 5.148512 1.018312 6.317440 7.974240 8.557288 7.107958 10.330408 8.091319 5.589549 11.570873 10.701426 4.702008 3.351702 5.511300 2.067451 7.581587 8.494309 7.535833 9.009555 7.379017 11.435038 12.400922 11.939619 11.090015 11.568056 9.911965 5.767685 4.202525 1.779306 0.000000 6.541718 8.197587 7.668056 3.406370 4.096299 6.601621 6.416371 2.031267 6.315030 1.029303 6.027279 7.271002 6.234981 7.969826 8.005113 5.580612 8.454469 8.930903 4.380247 5.085750 3.083107 5.007828 5.056700 7.173585 6.314180 9.077709 7.938160 7.953613 9.516004 8.475887 8.971909 9.951125 8.790067 7.579317 2.561611 7.066832 6.635640 0.000000 5.376304 7.332294 6.716359 2.212647 4.591464 6.034045 6.124389 1.993992 6.582731 1.033477 5.104107 6.540378 5.225983 6.851827 7.262775 4.848280 7.352551 7.668540 3.874508 4.907803 2.402223 5.222277 4.291493 6.686458 5.065995 8.286193 7.403544 7.009392 8.445799 7.232488 7.570615 8.729068 7.558397 6.937048 2.923349 7.184231 7.083116 1.711478 0.000000 C12H17N5O5 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 0 294.15889999999985 AuxInfo=1/0/N:17,18,15,12,19,16,20,11,13,22,21,14,9,10,8,6,7,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,17.2,18.1,19.1/rA:39OOOO1O1NN2NNNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;s1;s2s11;s3s11;s1s2;s3s12;s6s13;s14;s14;s16;s7s19;s4s8s19;s5s9s20;s11;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s6;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5416723 0.1632134 0.1332499 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= 13861 NPrTT= 71389 LenC2= 11885 LenP2D= 37763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.12D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1115.58088640324 -1115.55561270158 0.025273701656 -1115.51610497911 0.039507722474 -1115.46317124973 0.052933729379 -1115.93928308489 -0.476111835158 -1115.94824977285 -0.008966687960 -1115.97454094130 -0.026291168454 -1115.97826641898 -0.003725477683 -1115.97887119333 -0.000604774343 -1115.97897287896 -0.000101685636 -1115.97898761434 -0.000014735372 -1115.97900321038 -0.000015596046 -1115.97899898975 0.000004220634 -1115.97900539584 -0.000006406097 -1115.97900603399 -0.000000638147 -1115.97900658483 -0.000000550839 -1115.97900661758 -0.000000032754 -1115.97900662043 -0.000000002843 -1115.97900662056 -0.000000000129 -1115.97900662056 -0.000000000007 -1115.97900662064 -0.000000000077 -1115.97900662 21 1.110997956339e+03 -6.443114381108e+03 2.300128397964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.15D+02 8.94D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.10D+02 3.75D+00. 117 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 6.58D-01 7.66D-02. 117 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 5.26D-04 1.96D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.15D-07 2.38D-05. 12 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 8.29D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.82D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.009 -0.543 204.368 -14.355 0.828 112.534 395.296 -24.413 406.719 -38.811 4.735 192.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5614.400S 2018-04-24T19:33:48.000+02:00 -18.79254 -18.77249 -18.76866 -18.76065 -18.72298 -14.09964 -14.05685 -14.03713 -14.03666 -14.01422 -10.03416 -10.00431 -9.99720 -9.97964 -9.97498 -9.97139 -9.96624 -9.96337 -9.96213 -9.94243 -9.88373 -9.88196 -1.00016 -0.98918 -0.96946 -0.95674 -0.94612 -0.90123 -0.87855 -0.85089 -0.78729 -0.76021 -0.74020 -0.72617 -0.68700 -0.67227 -0.63326 -0.62688 -0.60098 -0.57368 -0.55808 -0.54717 -0.53071 -0.52512 -0.51457 -0.49506 -0.48192 -0.46782 -0.45894 -0.44346 -0.44291 -0.43354 -0.42375 -0.41807 -0.41358 -0.40093 -0.39746 -0.38908 -0.38164 -0.37899 -0.37765 -0.35808 -0.35394 -0.34480 -0.33802 -0.33464 -0.33363 -0.31687 -0.30597 -0.29749 -0.28058 -0.27663 -0.26797 -0.25630 -0.25050 -0.24475 -0.23954 -0.23587 -0.22291 -0.20837 -0.20337 -0.16936 -0.08931 -0.05925 0.00146 0.01610 0.03435 0.05334 0.05695 0.06461 0.07063 0.07600 0.07809 0.09200 0.10082 0.10479 0.11192 0.11443 0.11991 0.12236 0.12623 0.13074 0.13416 0.13859 0.14135 0.15747 0.16102 0.16802 0.17329 0.18105 0.18422 0.18822 0.19402 0.19939 0.20232 0.20561 0.21381 0.21735 0.22093 0.23331 0.24126 0.25153 0.25618 0.26407 0.26610 0.27323 0.28071 0.29164 0.29391 0.29872 0.31109 0.31478 0.32052 0.32799 0.33118 0.34194 0.34391 0.35183 0.36151 0.37258 0.37297 0.38570 0.38989 0.39458 0.40138 0.40529 0.40786 0.41450 0.41880 0.42648 0.43178 0.44693 0.44981 0.45199 0.46010 0.47647 0.48620 0.49405 0.50535 0.51163 0.52006 0.52247 0.53147 0.53548 0.55430 0.56505 0.56566 0.58801 0.61009 0.63256 0.63679 0.65191 0.65788 0.66993 0.69367 0.70162 0.73829 0.76244 0.76972 0.79535 0.81514 0.82164 0.82856 0.83916 0.86345 0.88451 0.89611 0.90544 0.91810 0.92846 0.92936 0.93737 0.95284 0.96625 0.98381 0.98766 0.99082 1.00813 1.01190 1.03093 1.04426 1.06134 1.06269 1.07463 1.07927 1.09162 1.10314 1.10779 1.12269 1.12778 1.14104 1.15385 1.17491 1.18168 1.20299 1.21094 1.23430 1.26900 1.28207 1.28908 1.34984 1.36013 1.38813 1.40157 1.45483 1.48416 1.53478 1.68904 1.70193 1.74458 1.81174 1.83025 22.31404 22.44138 22.49333 22.51681 22.56486 22.57991 22.60821 22.62874 22.63514 22.64657 22.65946 22.74733 31.39757 31.42401 31.44440 31.50395 31.53785 41.50329 41.54051 41.55809 41.57565 41.58424 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 O O O O O N N N N N 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 -0.266805 -0.274193 -0.295953 -0.339422 -0.321428 -0.435120 -0.072823 -0.394465 -0.610233 -0.501126 -0.150390 -0.133249 -0.155661 0.338538 -0.364748 0.386028 -0.694705 -0.689612 -0.094825 -0.046864 0.162566 0.200364 0.292860 0.247094 0.290558 0.256777 0.211153 0.241556 0.215915 0.221718 0.220533 0.215180 0.269324 0.366238 0.394335 0.362103 0.339843 0.291790 0.317151 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 O O O O O N N N N N C C C C C C C C C C C C -0.266805 -0.274193 -0.295953 -0.339422 -0.321428 -0.068882 -0.072823 -0.000130 0.091713 0.107815 0.142470 0.113844 0.134896 0.338538 0.103183 0.386028 -0.015517 0.015424 -0.094825 -0.046864 0.162566 0.200364 0.00000 -1.95723959e-01 -1.78178609e+00 7.57370986e-01 2.43008996e+02 -5.42518680e-01 2.04368366e+02 -1.43548356e+01 8.28353561e-01 1.12533677e+02 -12.8344 -4.8637 -0.0008 -0.0005 0.0006 2.4972 25.8327 30.3606 48.2989 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7018 30.2410 48.2887 71.8058 78.2626 97.8029 106.2342 138.2981 153.6637 169.5020 174.7433 193.5811 221.8291 233.5127 259.0275 262.1987 274.9681 297.7484 306.7777 321.0214 339.9458 348.3241 376.3383 378.1270 392.7870 415.7821 482.7146 510.6680 551.3837 582.5242 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