Gaussian 09 GINC-KIMIK2105 CBGUSER 000122114 EM64L-G09RevD.01 27-Aug-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 340.20569999999975 0 1 AuxInfo=1/0/N:25,26,19,20,22,18,23,24,14,15,13,21,11,10,16,12,17,6,9,8,7,2,4,5,1,3/E:(1,2)(23,24)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1/rA:44OO1OO1O1NNN2N2CC3C3C3C3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s3;s3;;s10;s7s10;s10;s6s11;s6s12;s8s13;s1s2s11;s13;s14;s15;s9s16;s18;s21s22;s1;s24;s24;s10;s6;s18;s19;s19;s19;s20;s20;s20;s22;s24;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15079.inp" -scrdir="/scratch/" chk=000122114.chk nprocshared=8 mem=21GB #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 000122114 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 8 9 10 10 10 10 11 11 12 13 13 14 15 16 18 18 19 19 19 20 20 20 21 22 22 23 24 24 24 25 25 25 26 26 26 17 24 17 8 9 7 7 14 15 28 12 16 21 11 12 13 27 14 17 15 16 18 19 20 21 22 29 30 31 32 33 34 35 23 23 36 38 25 26 37 39 40 41 42 43 44 1.3548 1.4314 1.217 1.3843 1.3842 1.238 1.238 1.3901 1.3878 1.0138 1.4239 1.3389 1.3389 1.5377 1.5146 1.5015 1.0996 1.3553 1.4722 1.3457 1.3996 1.4001 1.5053 1.5045 1.458 1.4196 1.0893 1.0953 1.0953 1.0937 1.0934 1.0954 1.0954 1.407 1.4068 1.0891 1.0826 1.5211 1.5211 1.0974 1.0959 1.0925 1.0953 1.0941 1.0953 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 17 8 14 14 15 4 4 5 3 3 11 11 11 12 12 13 10 10 14 7 7 10 10 10 16 6 6 11 6 6 12 8 8 13 1 1 2 13 13 22 14 14 14 30 30 31 15 15 15 33 33 34 9 9 16 18 18 23 21 21 22 1 1 1 25 25 26 24 24 24 39 39 40 24 24 24 42 42 43 1 3 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 9 15 28 28 5 12 12 16 21 12 13 27 13 27 27 14 17 17 10 15 15 16 18 18 11 19 19 12 20 20 13 21 21 2 11 11 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 23 23 23 36 36 22 38 38 25 26 37 26 37 37 39 40 41 40 41 41 42 43 44 43 44 44 115.0819 111.8809 124.7101 117.5581 117.6065 125.6271 117.1885 117.1844 105.8711 105.878 111.3651 109.9845 106.7595 110.4771 107.8535 110.3137 121.2927 116.436 122.1953 115.8685 119.5404 124.507 124.3809 120.3383 115.2807 119.9538 114.691 125.3546 117.7547 115.0662 127.1769 129.9132 108.1894 121.8974 128.269 108.4007 123.3302 122.8214 119.6762 117.5024 110.1769 110.1607 112.9621 108.3925 107.5455 107.4481 113.3263 110.0733 110.1282 107.3433 107.4957 108.3023 108.1805 129.4724 122.3471 123.2753 118.2561 118.4686 114.3782 123.3966 122.2253 109.2111 109.2267 108.7537 111.8802 109.8461 107.8645 110.5222 113.3379 111.399 105.6279 108.0786 107.5744 111.513 110.3333 110.7897 108.6453 108.7728 106.6354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 24 24 17 17 17 9 8 15 15 28 28 14 14 28 28 4 4 5 5 3 3 3 3 12 12 13 13 27 27 11 11 13 13 27 27 11 11 12 12 27 27 10 10 17 17 10 10 14 14 7 7 10 10 10 10 18 18 10 10 16 16 6 6 6 11 11 11 6 6 6 12 12 12 8 8 13 13 13 13 29 29 9 9 16 16 18 18 36 36 1 1 1 26 26 26 37 37 37 1 1 1 25 25 25 37 37 37 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 17 17 24 24 24 8 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 21 21 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 2 11 25 26 37 16 21 11 19 11 19 12 20 12 20 10 15 10 15 13 21 16 23 14 17 14 17 14 17 7 15 7 15 7 15 16 18 16 18 16 18 6 19 6 19 1 2 1 2 6 20 6 20 8 21 8 21 22 29 22 29 30 31 32 30 31 32 33 34 35 33 34 35 9 23 9 23 23 36 23 36 22 38 22 38 21 38 21 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -0.0017 -179.9694 58.6731 -178.6786 -61.1936 0.0006 0.0047 4.298 -175.9867 -179.8797 -0.1644 -4.151 175.3395 -179.9715 -0.4809 -93.1962 89.9871 86.8392 -89.9775 -179.9935 -0.0054 -0.0078 -179.9896 -5.7858 171.1087 117.0326 -66.0728 -123.2774 53.6171 -170.5688 6.0702 66.8957 -116.4653 -53.7416 122.8973 -62.2814 117.6776 61.0583 -118.9828 -179.7849 0.1741 1.2153 -178.4676 -175.4985 4.8186 93.1108 -86.8589 -90.0252 90.0052 174.9776 -4.4432 -1.5461 179.033 -0.0389 179.9743 -179.9998 0.0135 -179.9662 -0.0408 -0.0036 179.9218 60.4476 -59.0911 -179.2538 -119.8548 120.6065 0.4438 179.4658 59.2539 -60.0878 -1.1 -121.3119 119.3464 0.0085 179.9919 179.9979 -0.0188 -0.0021 179.9501 -179.929 0.0232 179.9915 0.0094 0.012 -179.9701 -0.0021 179.9803 -179.9542 0.0281 163.2231 -78.432 43.0529 42.1766 160.5215 -77.9937 -77.5856 40.7593 162.2441 178.3512 57.517 -60.3395 -60.6113 178.5545 60.698 60.3073 -60.5269 -178.3835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16397 LenP2D= 51652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.33D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00145 0.00172 0.00324 0.00463 0.00540 0.01026 0.01113 0.01149 0.01410 0.01508 0.01527 0.01578 0.01604 0.01806 0.01827 0.01905 0.01940 0.01968 0.01977 0.02000 0.02041 0.02095 0.02131 0.02264 0.02334 0.03801 0.05116 0.05346 0.05612 0.05615 0.05663 0.05726 0.05764 0.05856 0.06323 0.06613 0.07063 0.07269 0.07431 0.07597 0.07946 0.09571 0.14944 0.15130 0.15370 0.15680 0.15838 0.15946 0.15987 0.15999 0.16002 0.16002 0.16009 0.16015 0.16021 0.16038 0.16098 0.16277 0.16329 0.16712 0.18617 0.19045 0.21859 0.22253 0.23318 0.23566 0.23962 0.24314 0.24777 0.24918 0.25011 0.25207 0.25400 0.25616 0.27140 0.28715 0.28828 0.30369 0.30656 0.31361 0.31765 0.31883 0.32407 0.33351 0.33694 0.33754 0.34031 0.34077 0.34147 0.34163 0.34191 0.34215 0.34243 0.34297 0.34333 0.34518 0.34592 0.34860 0.34960 0.34970 0.35656 0.36105 0.38331 0.38923 0.40439 0.41483 0.42508 0.43650 0.44261 0.44484 0.44613 0.45350 0.45877 0.46021 0.46793 0.47380 0.51889 0.54285 0.54706 0.57243 0.69778 0.72496 0.84139 0.88198 0.96105 RFO step: Lambda=-2.03362250D-08. 1 2 0.00062136 0.00000054 0.00000052 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.64672 2.85761 2.38864 2.73895 2.72411 2.46493 2.46446 2.65933 2.62241 1.92989 2.72722 2.57677 2.57412 2.90892 2.88040 2.90709 2.08469 2.61080 2.79829 2.62251 2.72346 2.63287 2.85544 2.85275 2.76185 2.73195 2.06728 2.09160 2.09394 2.06856 2.08430 2.08127 2.08945 2.70573 2.62852 2.06918 2.06471 2.90086 2.89204 2.08890 2.08924 2.08328 2.08734 2.08818 2.08525 2.08754 2.03237 1.95605 2.19303 2.04314 2.04694 2.13609 2.09950 2.04758 1.81385 1.81204 1.93981 1.94794 1.89061 1.94406 1.89290 1.84444 2.10452 1.96190 2.21666 2.01947 2.12508 2.13829 2.14035 2.12035 2.02246 2.06907 1.96189 2.25221 2.04212 2.01282 2.22805 2.25410 1.91602 2.11307 2.12411 2.02557 2.13345 2.14772 2.06243 2.07303 1.93400 1.90922 1.93701 1.88292 1.90349 1.89601 1.93756 1.93762 1.93008 1.84319 1.90432 1.90888 1.92681 2.24153 2.11485 2.13241 2.06428 2.08649 2.03586 2.10603 2.14130 1.90151 1.83662 1.86380 1.99080 1.91981 1.94478 1.91678 1.93319 1.93116 1.88722 1.89029 1.90414 1.91457 1.93665 1.93619 1.89082 1.88815 1.89620 0.01763 -3.13512 1.41992 -2.72168 -0.65295 -0.00053 0.00103 0.14598 -2.99060 -3.00870 0.13791 -0.14016 2.98197 3.01454 -0.14652 -3.10492 0.00930 0.04085 -3.12812 3.14132 -0.00016 -0.00110 3.13926 -0.38057 2.77599 1.80126 -1.32535 -2.45844 0.69813 -2.77599 0.39320 1.32318 -1.79081 -0.69949 2.46970 -1.03042 2.11917 1.14905 -1.98454 -3.08193 0.06766 0.14271 -3.00486 -3.01622 0.11939 3.06889 -0.08392 -0.05655 3.07382 3.01383 -0.10554 -0.15701 3.00681 0.00548 -3.13623 3.13949 -0.00221 3.13538 -0.00432 0.00127 -3.13843 0.95596 -1.11781 3.07355 -2.17996 2.02946 -0.06236 -1.99153 2.24698 0.12482 1.12815 -0.91652 -3.03868 0.00085 -3.13961 -3.14065 0.00207 -0.00010 -3.13859 3.13959 0.00110 -3.14105 -0.00167 -0.00081 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0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00039 0.00023 -0.00012 -0.00014 -0.00015 -0.00017 0.00001 -0.00005 -0.00022 0.00004 -0.00013 0.00003 -0.00007 -0.00006 -0.00016 0.00023 0.00020 0.00027 0.00023 0.00008 0.00026 0.00016 -0.00002 -0.00021 0.00005 -0.00034 -0.00008 -0.00022 0.00004 0.00017 0.00020 0.00019 0.00023 0.00022 0.00026 0.00080 0.00081 0.00071 0.00071 0.00066 0.00067 0.00016 0.00036 -0.00014 0.00006 0.00044 0.00028 0.00072 0.00056 -0.00008 0.00004 -0.00012 0.00000 0.00018 -0.00002 0.00017 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00153 -0.00154 -0.00146 -0.00172 -0.00173 -0.00165 0.00021 0.00018 0.00014 0.00008 0.00005 0.00002 -0.00028 -0.00012 -0.00012 0.00004 0.00005 0.00005 0.00006 0.00006 0.00018 0.00015 -0.00002 -0.00005 -0.00003 0.00000 -0.00003 0.00000 0.00021 0.00018 0.00019 0.00022 0.00019 0.00021 0.00030 0.00027 0.00028 0.00030 0.00025 0.00028 0.00034 0.00030 0.00032 0.00026 0.00021 0.00024 0.00010 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0.00002 -0.00007 0.00003 0.00000 0.00001 0.00021 0.00016 0.00013 0.00011 0.00010 -0.00019 0.00001 -0.00018 -0.00031 0.00041 0.00029 0.00016 -0.00002 -0.00044 -0.00062 0.00018 0.00031 0.00014 0.00027 0.00011 0.00027 0.00016 -0.00002 0.00001 0.00007 -0.00004 0.00002 0.00002 0.00007 0.00010 -0.00003 0.00013 0.00000 0.00011 -0.00002 0.00032 0.00024 0.00027 0.00019 0.00027 0.00019 0.00009 0.00024 0.00002 0.00017 0.00003 -0.00002 0.00010 0.00005 -0.00018 0.00002 -0.00005 0.00015 0.00011 -0.00008 0.00018 0.00000 0.00005 0.00005 -0.00002 -0.00003 -0.00216 -0.00218 -0.00203 -0.00230 -0.00232 -0.00217 0.00007 0.00014 0.00006 -0.00013 -0.00006 -0.00013 -0.00029 -0.00013 -0.00014 0.00002 0.00003 0.00004 0.00004 0.00005 0.00018 0.00015 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00084 0.00075 0.00078 0.00082 0.00072 0.00075 0.00098 0.00088 0.00091 0.00064 0.00058 0.00060 0.00073 0.00067 0.00069 0.00055 0.00050 0.00052 2.64682 2.85737 2.38862 2.73897 2.72418 2.46493 2.46441 2.65930 2.62243 1.92989 2.72726 2.57675 2.57410 2.90891 2.88039 2.90712 2.08470 2.61082 2.79824 2.62247 2.72350 2.63286 2.85544 2.85275 2.76185 2.73196 2.06728 2.09158 2.09395 2.06856 2.08431 2.08127 2.08943 2.70574 2.62850 2.06918 2.06471 2.90089 2.89206 2.08891 2.08924 2.08328 2.08734 2.08817 2.08525 2.08754 2.03231 1.95600 2.19303 2.04315 2.04694 2.13615 2.09946 2.04757 1.81389 1.81205 1.93979 1.94796 1.89063 1.94403 1.89290 1.84447 2.10450 1.96186 2.21671 2.01943 2.12506 2.13835 2.14031 2.12040 2.02246 2.06910 1.96190 2.25216 2.04210 2.01284 2.22805 2.25410 1.91601 2.11307 2.12405 2.02557 2.13351 2.14772 2.06244 2.07303 1.93401 1.90919 1.93700 1.88294 1.90359 1.89591 1.93757 1.93763 1.93010 1.84311 1.90430 1.90892 1.92682 2.24154 2.11482 2.13242 2.06428 2.08648 2.03587 2.10602 2.14128 1.90162 1.83661 1.86390 1.99074 1.91974 1.94473 1.91676 1.93316 1.93122 1.88717 1.89032 1.90415 1.91458 1.93667 1.93612 1.89085 1.88815 1.89621 0.01783 -3.13497 1.42005 -2.72157 -0.65284 -0.00072 0.00105 0.14579 -2.99090 -3.00828 0.13820 -0.14000 2.98195 3.01410 -0.14714 -3.10474 0.00961 0.04099 -3.12785 3.14143 0.00011 -0.00094 3.13924 -0.38056 2.77607 1.80123 -1.32533 -2.45842 0.69820 -2.77589 0.39318 1.32331 -1.79081 -0.69938 2.46968 -1.03010 2.11941 1.14933 -1.98435 -3.08165 0.06785 0.14280 -3.00462 -3.01620 0.11957 3.06893 -0.08394 -0.05646 3.07386 3.01365 -0.10552 -0.15706 3.00696 0.00558 -3.13631 3.13968 -0.00221 3.13544 -0.00427 0.00125 -3.13846 0.95380 -1.11999 3.07152 -2.18226 2.02714 -0.06453 -1.99147 2.24713 0.12489 1.12802 -0.91657 -3.03881 0.00056 -3.13975 -3.14079 0.00209 -0.00007 -3.13855 3.13963 0.00114 -3.14088 -0.00152 -0.00082 3.13853 -0.00017 -3.13948 3.13827 -0.00103 3.11394 -1.08597 1.02798 1.06792 -3.13199 -1.01803 -1.13165 0.95163 3.06558 3.10392 1.01527 -1.09431 -1.09610 3.09843 0.98885 1.09029 -0.99836 -3.10794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003425 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.383106e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 6 6 7 8 9 10 10 10 10 11 11 12 13 13 14 15 16 18 18 19 19 19 20 20 20 21 22 22 23 24 24 24 25 25 25 26 26 26 17 24 17 8 9 7 7 14 15 28 12 16 21 11 12 13 27 14 17 15 16 18 19 20 21 22 29 30 31 32 33 34 35 23 23 36 38 25 26 37 39 40 41 42 43 44 1.4006 1.5122 1.264 1.4494 1.4415 1.3044 1.3041 1.4073 1.3877 1.0213 1.4432 1.3636 1.3622 1.5393 1.5242 1.5384 1.1032 1.3816 1.4808 1.3878 1.4412 1.3933 1.511 1.5096 1.4615 1.4457 1.094 1.1068 1.1081 1.0946 1.103 1.1014 1.1057 1.4318 1.391 1.095 1.0926 1.5351 1.5304 1.1054 1.1056 1.1024 1.1046 1.105 1.1035 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 17 8 14 14 15 4 4 5 3 3 11 11 11 12 12 13 10 10 14 7 7 10 10 10 16 6 6 11 6 6 12 8 8 13 1 1 2 13 13 22 14 14 14 30 30 31 15 15 15 33 33 34 9 9 16 18 18 23 21 21 22 1 1 1 25 25 26 24 24 24 39 39 40 24 24 24 42 42 43 1 3 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 9 15 28 28 5 12 12 16 21 12 13 27 13 27 27 14 17 17 10 15 15 16 18 18 11 19 19 12 20 20 13 21 21 2 11 11 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 23 23 23 36 36 22 38 38 25 26 37 26 37 37 39 40 41 40 41 41 42 43 44 43 44 44 116.4463 112.0736 125.6515 117.0634 117.2811 122.3891 120.2927 117.3178 103.9261 103.8223 111.143 111.609 108.3243 111.3866 108.4549 105.6786 120.58 112.4085 127.0051 115.7071 121.7582 122.5152 122.633 121.4872 115.8784 118.549 112.4082 129.042 117.0048 115.3262 127.658 129.1501 109.78 121.0698 121.7026 116.0567 122.2374 123.0556 118.1687 118.7756 110.8098 109.3904 110.9827 107.8833 109.062 108.6335 111.014 111.0173 110.5853 105.6067 109.1095 109.3705 110.398 128.4301 121.1719 122.1781 118.2744 119.5472 116.6461 120.6664 122.6874 108.9485 105.2303 106.7882 114.0645 109.9973 111.4274 109.8234 110.7635 110.6473 108.13 108.3054 109.099 109.6969 110.9617 110.9354 108.3362 108.1833 108.6442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 24 24 17 17 17 9 8 15 15 28 28 14 14 28 28 4 4 5 5 3 3 3 3 12 12 13 13 27 27 11 11 13 13 27 27 11 11 12 12 27 27 10 10 17 17 10 10 14 14 7 7 10 10 10 10 18 18 10 10 16 16 6 6 6 11 11 11 6 6 6 12 12 12 8 8 13 13 13 13 29 29 9 9 16 16 18 18 36 36 1 1 1 26 26 26 37 37 37 1 1 1 25 25 25 37 37 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 17 17 24 24 24 8 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 21 21 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 2 11 25 26 37 16 21 11 19 11 19 12 20 12 20 10 15 10 15 13 21 16 23 14 17 14 17 14 17 7 15 7 15 7 15 16 18 16 18 16 18 6 19 6 19 1 2 1 2 6 20 6 20 8 21 8 21 22 29 22 29 30 31 32 30 31 32 33 34 35 33 34 35 9 23 9 23 23 36 23 36 22 38 22 38 21 38 21 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 1.0099 -179.6294 81.3555 -155.9408 -37.4111 -0.0306 0.0591 8.3638 -171.3486 -172.3857 7.9019 -8.0305 170.8541 172.7204 -8.395 -177.8988 0.533 2.3403 -179.2279 179.9847 -0.0094 -0.063 179.8662 -21.8053 159.0527 103.2049 -75.9371 -140.8581 39.9999 -159.0525 22.5288 75.8127 -102.6061 -40.0779 141.5033 -59.0385 121.4196 65.8359 -113.706 -176.5813 3.8768 8.1765 -172.1659 -172.8169 6.8408 175.8347 -4.8083 -3.2403 176.1167 172.6797 -6.0468 -8.996 172.2775 0.3139 -179.6926 179.8797 -0.1268 179.6442 -0.2474 0.073 -179.8186 54.7723 -64.0459 176.1016 -124.9024 116.2793 -3.5732 -114.1065 128.7427 7.1517 64.6382 -52.5126 -174.1036 0.0486 -179.8866 -179.946 0.1187 -0.0057 -179.8281 179.8852 0.0629 -179.969 -0.0959 -0.0465 179.8267 -0.009 -179.8794 179.8111 -0.0592 178.3672 -62.2644 58.8544 61.1407 -179.4909 -58.3721 -64.8945 54.4739 175.5927 177.805 58.1373 -62.7337 -62.844 177.4883 56.6173 62.4375 -57.2303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.20569999999975 AuxInfo=1/0/N:25,26,19,20,22,18,23,24,14,15,13,21,11,10,16,12,17,6,9,8,7,2,4,5,1,3/E:(1,2)(23,24)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1/rA:44OO1OO1O1NNN2N2CC3C3C3C3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s3;s3;;s10;s7s10;s10;s6s11;s6s12;s8s13;s1s2s11;s13;s14;s15;s9s16;s18;s21s22;s1;s24;s24;s10;s6;s18;s19;s19;s19;s20;s20;s20;s22;s24;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314947 0.000000 4.638549 6.490376 0.000000 6.162099 6.456993 4.808103 0.000000 6.362077 5.841397 6.459637 2.202441 0.000000 4.377963 4.483526 4.749672 4.361976 4.307232 0.000000 5.679950 5.598675 5.242591 1.237989 1.237987 3.651279 0.000000 3.784553 5.342688 1.384349 3.920144 5.284272 3.504328 4.105278 0.000000 4.887606 6.812314 1.384243 5.065373 6.811469 5.795263 5.634453 2.293657 0.000000 3.227931 3.280166 4.439233 3.203356 3.150920 2.850305 2.490599 3.113825 4.828479 0.000000 2.293894 2.370106 4.591294 4.566742 4.417817 2.377104 3.818379 3.287036 5.192506 1.537655 0.000000 4.541696 4.551518 4.576278 2.273947 2.273895 2.340195 1.423858 3.267499 5.182867 1.514562 2.520941 0.000000 3.156179 3.989461 3.553214 3.207089 3.932989 3.886676 3.047476 2.481168 3.590678 1.501530 2.489405 2.477830 0.000000 3.137520 3.247546 4.737684 4.981810 4.848341 1.390076 4.226217 3.476313 5.642520 2.523142 1.355333 2.807735 3.522371 0.000000 4.995526 5.039993 4.736393 3.101836 3.101711 1.387810 2.393297 3.476466 5.642703 2.532637 2.858564 1.345744 3.528641 2.460763 0.000000 3.431292 4.882058 2.173173 3.554041 4.843481 4.054335 3.742340 1.338852 2.266371 2.566530 3.131695 3.118239 1.399634 3.814752 3.817890 0.000000 1.354786 1.217023 5.285710 5.741251 5.507594 3.744955 5.022138 4.160871 5.661577 2.558771 1.472186 3.864630 3.089312 2.475980 4.325866 3.784194 0.000000 3.728959 4.382634 4.468828 3.764849 4.368836 5.211440 3.717443 3.662990 4.083292 2.517641 3.556189 3.554496 1.400074 4.758673 4.765580 2.364928 3.730563 0.000000 3.469459 3.596925 5.498729 6.457785 6.292629 2.438522 5.716421 4.439696 6.484226 3.950909 2.542418 4.300328 4.821384 1.505298 3.765129 4.949409 3.012590 6.003897 0.000000 6.465051 6.489855 5.508013 3.431162 3.490095 2.441062 2.958684 4.449332 6.493577 3.959388 4.350146 2.553731 4.830070 3.768487 1.504514 4.958941 5.815609 6.012072 4.845728 0.000000 4.225529 5.932110 2.173215 4.378545 5.933013 5.475430 4.844765 2.266469 1.338888 3.904300 4.480898 4.473430 2.498238 5.206636 5.208940 1.457972 4.867301 2.768077 6.220480 6.229795 0.000000 4.452581 5.501199 4.468876 4.532552 5.524545 6.351825 4.799818 4.083395 3.663022 3.842853 4.758876 4.759483 2.475897 5.905169 5.910826 2.768200 4.800027 1.419602 7.061879 7.070455 2.364913 0.000000 4.722778 6.239438 3.559101 4.854106 6.266471 6.523185 5.337106 3.600658 2.483415 4.450935 5.198063 5.196075 2.950346 6.152740 6.156495 2.510071 5.342559 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5.105579 5.058754 1.013798 4.450734 4.128883 6.406473 3.864048 3.275371 3.246055 4.854382 2.064964 2.063435 4.878401 4.537208 6.201120 2.531710 2.537886 6.249144 7.301078 7.380536 6.440926 7.311807 7.222762 4.601621 0.000000 4.102996 4.186581 5.513377 4.088625 4.170052 5.566946 3.824780 4.603507 5.172602 2.720371 3.794877 3.797164 2.158023 5.073978 5.082712 3.366025 3.828787 1.089338 6.323118 6.331318 3.855685 2.151782 3.442428 4.776788 4.158099 5.570945 2.332833 6.579782 0.000000 4.403258 4.041076 6.472567 6.943284 6.498048 2.727864 6.085949 5.372255 7.497749 4.558572 3.244188 4.726056 5.630289 2.145425 4.038917 5.879285 3.730672 6.794581 1.095260 4.926485 7.207998 7.943376 8.180951 5.358860 6.324146 6.319622 5.014918 2.572537 7.000255 0.000000 3.922343 4.532283 5.136625 6.746413 6.875422 2.717883 6.160542 4.273979 6.245679 4.547210 3.248005 4.752797 5.209270 2.145257 4.065857 5.040348 3.787703 6.469552 1.095307 4.975694 6.212131 7.395458 7.338822 4.951169 6.179585 5.529561 5.309206 2.557197 6.938793 1.776605 0.000000 2.932087 3.060717 5.823996 7.068930 6.875502 3.386161 6.325669 4.834131 6.659941 4.249720 2.718004 4.922797 4.987411 2.178670 4.620674 5.173179 2.605605 6.013985 1.093685 5.823185 6.332665 7.011181 7.204768 3.707585 4.832977 4.606317 4.733835 3.607488 6.286900 1.765778 1.764715 0.000000 7.077018 7.075386 5.835686 2.878021 3.016693 3.389723 2.588648 4.846593 6.672534 4.263433 4.976801 2.751574 5.001219 4.624838 2.182140 5.186935 6.426105 6.027809 5.824231 1.093367 6.346145 7.025211 7.218680 8.486791 8.896998 9.267187 4.751705 3.613664 6.301387 5.939088 5.994838 6.752294 0.000000 6.731007 7.061332 5.153781 3.941368 4.449079 2.722070 3.739947 4.291132 6.263002 4.559745 4.805058 3.257439 5.223918 4.074041 2.143545 5.057024 6.262803 6.483794 4.976893 1.095410 6.229136 7.410894 7.355427 8.156926 8.855798 8.787164 5.322963 2.562838 6.952292 5.128160 4.862781 5.996277 1.763357 0.000000 6.970929 6.704373 6.480772 4.333455 3.904862 2.728856 3.674774 5.379742 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1.092598 8.043173 7.324623 9.447941 5.954425 7.954253 4.368916 9.055285 7.886785 8.155324 8.793166 7.606863 8.565319 2.521203 8.190101 0.000000 3.444719 4.022589 7.896167 10.159118 8.704465 7.610738 8.919295 7.240217 7.949684 6.459691 5.518600 7.891867 6.459744 6.228740 8.381893 6.844238 4.151430 6.565576 6.051043 9.861258 7.309366 7.046826 7.418823 2.174811 1.105576 2.837747 6.402104 8.206741 6.595615 6.823764 6.450177 5.076607 10.375236 10.413960 10.113646 7.402607 2.545380 8.026271 0.000000 2.752710 2.708965 6.356440 8.640120 7.143065 6.381990 7.383111 5.668713 6.326347 4.925965 4.198349 6.403021 4.735253 5.087105 7.000949 5.130915 2.938022 4.813715 5.259190 8.495389 5.580837 5.289058 5.671558 2.184410 1.102422 3.521117 4.933510 7.074209 4.943294 6.179654 5.625227 4.490315 9.062138 8.937100 8.838349 5.719906 2.491024 6.341784 1.787780 0.000000 2.723931 3.931310 6.473847 9.442484 8.281210 6.435664 8.273097 5.916269 6.704722 5.761761 4.653729 7.082733 5.703503 5.091709 7.354703 5.779317 3.585890 6.115743 4.744971 8.774285 6.282270 6.590945 6.690639 2.184559 1.104572 2.828707 6.007958 6.906556 6.408733 5.619884 4.931675 3.827568 9.413748 9.312250 8.896802 7.176406 3.096811 7.329735 1.791503 1.797856 0.000000 3.396370 4.820560 9.099782 10.480786 9.358781 7.551829 9.366123 8.211858 9.518916 7.060552 5.807251 8.251129 7.599544 6.174151 8.489382 8.093304 4.560368 8.012951 5.618788 9.856854 8.924064 8.844876 9.289018 2.168676 2.847918 1.105016 6.979141 8.002944 7.926161 5.996716 6.236380 4.547787 10.202475 10.637693 9.972345 9.327588 2.543854 10.065192 2.667495 3.845964 3.213898 0.000000 2.645173 4.366873 8.561233 9.256464 8.406585 6.249305 8.249583 7.503302 9.183636 6.133194 4.789815 7.108218 6.971948 4.959412 7.202418 7.523718 3.808893 7.601430 4.370925 8.477758 8.585044 8.644666 9.115386 2.183587 3.524265 1.103468 6.098745 6.656335 7.503265 4.534285 5.171277 3.402305 8.733711 9.348201 8.554695 9.247685 2.529228 10.015342 3.850475 4.352202 3.827531 1.790502 0.000000 2.684673 4.760065 7.893276 9.821574 8.994055 6.397969 8.783828 7.077443 8.496706 6.451921 5.018888 7.510997 6.978648 5.055164 7.509705 7.218560 4.073520 7.654563 4.210625 8.804372 8.098047 8.482689 8.709563 2.184171 2.818803 1.104677 6.645598 6.695091 7.781648 4.621107 4.667826 3.122005 9.263425 9.592575 8.770672 9.143931 3.109581 9.505002 3.176672 3.828125 2.626068 1.789754 1.793695 0.000000 0.2469142 0.1688348 0.1415904 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= 286 287 287 288 288 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16051 LenP2D= 50022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.46D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 286 286 286 286 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1251.36631258018 -1251.46992854503 -0.103615964852 -1249.97563034676 1.494298198274 -1251.71629298377 -1.740662637013 -1251.72480441994 -0.008511436170 -1251.73439738540 -0.009592965462 -1251.92290517599 -0.188507790589 -1251.93762899942 -0.014723823434 -1251.95566554343 -0.018036544003 -1251.95734387020 -0.001678326774 -1251.95803902781 -0.000695157605 -1251.95806731270 -0.000028284898 -1251.95807231954 -0.000005006832 -1251.95805999026 0.000012329279 -1251.95805886191 0.000001128350 -1251.95806094116 -0.000002079255 -1251.95806101411 -0.000000072949 -1251.95806152189 -0.000000507784 -1251.95806155973 -0.000000037840 -1251.95806156270 -0.000000002963 -1251.95806156284 -0.000000000145 -1251.95806156298 -0.000000000136 -1251.95806156302 -0.000000000047 -1251.95806156 23 1.248171352339e+03 -7.914596810320e+03 2.919417553007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 2818572288 MDV= 1852199713 LenX= 1852199713 LenY= 1852111656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.88613021e-01 1.18358841e+00 4.85347288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001089917 -0.010771862 0.018904676 -0.020933294 0.037497148 -0.037663571 0.004450376 -0.000220190 0.025270509 0.012148747 -0.070142095 0.016072300 0.029950577 0.025885789 -0.061354849 0.008778935 0.009115497 0.012712239 -0.019374947 0.019363720 0.022197333 0.022284955 0.040965000 0.003532647 -0.019716068 -0.041362199 0.012044107 -0.000625467 0.010717299 0.004811041 0.023977205 -0.004542293 -0.000050252 -0.019468508 0.018904240 0.010505235 -0.006830694 -0.003879296 -0.036124178 -0.008269650 0.000194933 0.000907376 0.003680733 0.004185189 0.009777661 -0.007126885 -0.015496234 0.005368153 0.045129550 -0.018554181 0.029323323 0.004636926 0.008115727 0.005083602 0.000489674 -0.001128827 -0.002163738 -0.001216170 -0.001355497 -0.003545711 0.004802543 0.009716980 -0.002060302 -0.010226195 -0.021102148 0.007861434 0.000351396 0.009797342 -0.024142730 -0.040762130 -0.000429024 -0.010282899 -0.012234730 0.000964277 -0.014685873 0.008395832 -0.004623724 0.007513827 -0.003076648 -0.005031195 -0.009501332 0.001907081 0.001403637 0.004479108 0.001828526 0.003701401 -0.003510432 0.002995713 0.007205913 0.000422633 0.000158210 -0.001476296 0.007334261 -0.003513611 -0.000908261 -0.002579460 0.001008028 -0.003471405 -0.003193411 0.000261017 -0.001922243 0.006567567 0.003446355 0.006294780 -0.000060509 -0.001465921 -0.002060977 -0.003950370 0.000362737 0.008752156 -0.000769346 -0.002266852 -0.005575132 0.002098038 -0.006442614 -0.003788691 0.001176585 0.003904455 0.004142950 -0.000579676 0.002103579 -0.006996363 0.000613576 -0.004671961 0.002231139 -0.002325269 -0.000199700 0.001851239 0.006577710 0.000278980 -0.006168224 -0.002611031 0.070142095 0.015674164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1252.02499044421 -1252.02502295965 -0.000032515434 -1252.02502293053 0.000000029112 -1252.02502301228 -0.000000081751 -1252.02502314413 -0.000000131849 -1252.02502316733 -0.000000023197 -1252.02502316951 -0.000000002178 -1252.02502316976 -0.000000000249 -1252.02502317002 -0.000000000263 -1252.02502317005 -0.000000000030 -1252.02502317 10 1.246344943337e+03 -7.758503909010e+03 2.842860957493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471464. IVT= 285630 IEndB= 285630 NGot= 2818572288 MDV= 1852199713 LenX= 1852199713 LenY= 1852111656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.885056 -18.805627 -18.775116 -18.774028 -18.757864 -14.190299 -14.077450 -14.076358 -14.075295 -10.032814 -9.998162 -9.989451 -9.969596 -9.969398 -9.969138 -9.964626 -9.944197 -9.943713 -9.939305 -9.938131 -9.934958 -9.928509 -9.921278 -9.914720 -9.900464 -9.894703 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57.412849 57.408358 57.410226 57.413835 57.408075 57.408494 57.407115 57.395316 57.373393 57.391990 57.394138 57.407002 57.399131 57.400453 57.396766 57.388266 57.390417 80.065953 80.065814 80.072064 80.064406 105.846407 105.850059 105.847378 105.839604 105.838702 1.246344943337D+03 PT29266.700S 2017-08-27T18:56:43.000+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 40 41 42 43 44 O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.213514 -0.192561 -0.101622 -0.161339 -0.167769 -0.390860 -0.026603 -0.051571 -0.048234 -0.460530 0.142804 0.169490 0.631990 0.190900 0.222207 -0.055817 0.047510 -0.479536 -0.813539 -0.807649 0.013064 -0.184180 -0.355935 0.041554 -0.741867 -0.709969 0.286854 0.305200 0.252746 0.240952 0.249541 0.263377 0.265825 0.255122 0.245330 0.236754 0.220140 0.270939 0.222796 0.280793 0.230509 0.216786 0.232533 0.227376 0.00000 -14.19030 -14.07745 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0.18050 0.49527 0.19185 0.51149 0.22849 0.50637 0.26240 0.50375 0.24666 0.50129 0.17480 0.50034 0.22348 0.50123 0.21875 0.51188 0.29410 0.51383 0.24751 0.51281 0.25144 0.50997 0.22665 0.50777 0.27837 0.50850 0.23283 0.50825 0.27385 0.50780 0.27750 0.50920 0.25856 0.50884 0.27325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316664 -0.261419 -0.135649 -0.244300 -0.233227 -0.407502 0.030217 -0.090568 -0.048855 -0.432108 0.067316 0.196488 0.596382 0.245269 0.246104 -0.068370 0.153722 -0.411200 -0.840376 -0.757335 0.030169 -0.192449 -0.335907 0.051074 -0.684862 -0.691961 0.315078 0.312879 0.260025 0.231237 0.249595 0.323910 0.276173 0.280016 0.194021 0.238657 0.235751 0.263383 0.213865 0.258672 0.217904 0.214698 0.232235 0.217911 0.00000 -1.54704211e+00 1.41887759e+00 1.44730921e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9322 3.6064 3.6787 6.4808 -151.2851 -142.1928 -156.4821 1.7222 17.1045 21.1981 -1.2984 7.7939 -6.4955 1.7222 17.1045 21.1981 -146.4574 35.6235 73.4462 -22.3365 53.5800 87.1491 -25.9635 30.4027 -31.9199 11.5247 -5355.6470 -3959.8602 -1987.0188 359.2856 365.6434 536.4355 71.3674 150.2551 -27.2219 -1486.9406 -1339.0618 -993.7209 -55.3301 52.5057 222.6710 0 -1252.0250232 7.371E-9 1.361E-5 -0.9653388,5.7945627,-4.8292239,1.28043,12.7167813,15.7602869 C01 [X(C17H18N4O5)] -1.5470421 1.4188776 1.4473092 @ -0.000056776 0.000041070 0.000011405 -0.000003331 0.000016433 0.000021539 0.000019934 0.000015526 0.000027477 0.000011981 0.000000487 0.000014591 0.000002654 0.000008330 0.000020419 -0.000007221 0.000018619 -0.000002040 -0.000014920 -0.000004688 -0.000028257 -0.000021533 -0.000007923 -0.000004764 -0.000005722 -0.000004606 -0.000025613 -0.000006512 0.000008304 -0.000008377 -0.000016377 0.000010457 0.000000649 0.000005832 0.000005946 0.000032130 0.000006087 -0.000005086 -0.000028294 0.000011789 -0.000006580 0.000002520 -0.000003862 -0.000018405 -0.000011563 0.000019613 0.000008388 0.000013983 0.000032714 -0.000048610 -0.000045038 -0.000002771 -0.000004326 0.000003170 -0.000002937 -0.000000644 0.000001142 0.000000270 -0.000000137 -0.000002572 -0.000012679 -0.000014810 0.000016393 0.000003696 0.000001344 0.000007227 0.000003360 0.000004964 -0.000000976 0.000048439 -0.000022743 0.000012443 -0.000005694 0.000004780 0.000003330 -0.000003869 0.000008354 -0.000004070 0.000003915 0.000001542 -0.000002799 -0.000001744 -0.000006118 0.000003454 -0.000000066 -0.000000144 -0.000000408 -0.000002066 -0.000001464 -0.000001341 -0.000002377 -0.000001636 -0.000000300 -0.000000643 0.000001879 -0.000003170 0.000004069 0.000000382 0.000003161 0.000000014 0.000005244 -0.000000841 -0.000001055 0.000004134 -0.000001479 0.000002600 -0.000003022 0.000000564 -0.000003892 0.000001823 -0.000005161 -0.000000642 -0.000000075 -0.000001935 -0.000000265 -0.000003585 -0.000008213 0.000000314 -0.000002975 -0.000001417 -0.000002899 -0.000001423 -0.000002451 0.000000020 -0.000005203 0.000000287 -0.000000408 -0.000000806 -0.000002809 0.000002960 -0.000002999 -0.000001995 340.20569999999975 AuxInfo=1/0/N:25,26,19,20,22,18,23,24,14,15,13,21,11,10,16,12,17,6,9,8,7,2,4,5,1,3/E:(1,2)(23,24)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1/rA:44OO1OO1O1NNN2N2CC3C3C3C3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s3;s3;;s10;s7s10;s10;s6s11;s6s12;s8s13;s1s2s11;s13;s14;s15;s9s16;s18;s21s22;s1;s24;s24;s10;s6;s18;s19;s19;s19;s20;s20;s20;s22;s24;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000122114 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H18N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.20569999999975 0 1 AuxInfo=1/0/N:25,26,19,20,22,18,23,24,14,15,13,21,11,10,16,12,17,6,9,8,7,2,4,5,1,3/E:(1,2)(23,24)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1/rA:44OO1OO1O1NNN2N2CC3C3C3C3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s3;s3;;s10;s7s10;s10;s6s11;s6s12;s8s13;s1s2s11;s13;s14;s15;s9s16;s18;s21s22;s1;s24;s24;s10;s6;s18;s19;s19;s19;s20;s20;s20;s22;s24;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18678.inp" -scrdir="/scratch/" chk=000122114-Freq.chk nprocshared=8 mem=21GB #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 000122114 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000207 0.000050 0.124516 0.026066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.335276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2417.2729798127 296 696 296 94 94 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.20569999999975 AuxInfo=1/0/N:25,26,19,20,22,18,23,24,14,15,13,21,11,10,16,12,17,6,9,8,7,2,4,5,1,3/E:(1,2)(23,24)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1/rA:44OO1OO1O1NNN2N2CC3C3C3C3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s3;s3;;s10;s7s10;s10;s6s11;s6s12;s8s13;s1s2s11;s13;s14;s15;s9s16;s18;s21s22;s1;s24;s24;s10;s6;s18;s19;s19;s19;s20;s20;s20;s22;s24;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328100 0.000000 6.049852 6.055824 0.000000 7.270482 6.291412 6.250419 0.000000 6.320365 4.737892 6.132147 2.285745 0.000000 4.332165 4.794518 4.410692 4.209678 4.709723 0.000000 6.165493 5.026527 5.629729 1.304387 1.304134 3.709263 0.000000 4.968720 4.898258 1.449391 5.146558 4.970643 3.126077 4.412328 0.000000 6.594430 6.206820 1.441535 6.722658 6.239073 5.520843 6.013317 2.397728 0.000000 3.791774 2.766547 4.524520 3.725129 2.711858 2.844503 2.512861 3.140707 4.930393 0.000000 2.444667 2.405695 4.640845 4.887431 4.180037 2.397388 3.815607 3.266027 5.287629 1.539335 0.000000 4.951338 4.215172 4.738670 2.383969 2.347560 2.366556 1.443184 3.374509 5.343583 1.524240 2.526950 0.000000 4.409108 3.187624 3.639943 4.360330 3.121099 3.774168 3.190688 2.533337 3.672699 1.538368 2.545643 2.529825 0.000000 2.932416 3.692425 4.518511 5.080238 4.977531 1.407257 4.273496 3.203490 5.494264 2.538148 1.381577 2.844483 3.482320 0.000000 5.192852 5.056847 4.624147 2.832104 3.626820 1.387719 2.473257 3.324284 5.553780 2.554068 2.882702 1.387773 3.488352 2.486488 0.000000 4.889294 4.214592 2.216157 4.954069 4.221109 3.796890 4.011639 1.363569 2.319320 2.614339 3.168978 3.212769 1.441193 3.658172 3.708916 0.000000 1.400582 1.264017 5.487694 6.096653 4.963888 3.808198 4.919026 4.271188 5.912547 2.510014 1.480791 3.817317 3.177892 2.562071 4.344747 3.931833 0.000000 5.128494 3.384726 4.548338 4.976320 3.219619 5.127401 3.788249 3.716162 4.149938 2.558652 3.641192 3.570014 1.393255 4.762623 4.723868 2.402288 3.852073 0.000000 2.884655 4.488162 5.144123 6.484501 6.480652 2.425860 5.758124 4.081992 6.237390 3.990948 2.611880 4.333227 4.795649 1.511036 3.759449 4.758603 3.227705 6.040843 0.000000 6.619568 6.551194 5.343756 2.734044 4.372530 2.448872 3.072489 4.281608 6.344936 3.989697 4.377920 2.600905 4.783193 3.793965 1.509611 4.829101 5.839063 5.949530 4.819660 0.000000 5.946801 5.160794 2.207209 5.995023 5.147192 5.197967 5.125113 2.311738 1.362165 3.954716 4.536410 4.558497 2.527271 5.051085 5.079897 1.461507 5.064788 2.803556 6.015183 6.054916 0.000000 6.137536 4.501211 4.546731 6.004426 4.355001 6.227376 4.942894 4.157083 3.709551 3.909000 4.869062 4.807357 2.495692 5.891466 5.852752 2.812119 4.995064 1.445687 7.064913 6.972256 2.402331 0.000000 6.522522 5.298484 3.619318 6.477849 5.219299 6.292515 5.538644 3.659004 2.515969 4.484472 5.263812 5.240157 2.946413 6.045204 6.034201 2.520391 5.536654 2.483257 7.088040 7.050361 1.431809 1.390954 0.000000 1.512180 2.752509 7.190289 8.539100 7.332703 5.839975 7.371443 6.228396 7.548676 4.983075 3.824634 6.270946 5.437052 4.443390 6.647040 5.985771 2.476852 5.861790 4.284038 8.092851 6.850225 6.735888 7.207918 0.000000 2.480053 3.230452 6.883255 9.178039 7.831067 6.530316 7.958239 6.173315 7.026755 5.468699 4.474620 6.874231 5.493729 5.157463 7.316319 5.836282 3.173848 5.745827 5.031047 8.789191 6.398258 6.312880 6.638196 1.535069 0.000000 2.417586 4.165792 8.187700 9.532782 8.542702 6.466979 8.451459 7.250774 8.704069 6.153581 4.821101 7.279640 6.762821 5.096084 7.441539 7.217376 3.684579 7.314703 4.517254 8.790567 8.138150 8.217590 8.617216 1.530403 2.571861 0.000000 3.975283 2.419980 5.522803 3.912642 2.389940 3.744544 2.636455 4.186507 5.766251 1.103173 2.157388 2.145899 2.121511 3.338663 3.353009 3.464965 2.603851 2.568414 4.716363 4.703322 4.647408 4.013624 4.883898 4.943492 5.516493 6.168724 0.000000 4.938660 5.700774 4.626771 4.825677 5.619172 1.021252 4.529324 3.548482 5.891689 3.852962 3.301461 3.280110 4.670706 2.081125 2.065888 4.473377 4.630799 6.048594 2.500816 2.548172 5.785081 7.065395 6.990643 6.444953 7.127242 6.900199 4.765728 0.000000 5.230199 3.158419 5.591136 4.994188 2.912023 5.540215 3.767831 4.644439 5.243699 2.735344 3.868543 3.762219 2.139376 5.122138 5.058898 3.399623 3.891647 1.093959 6.430526 6.293011 3.896904 2.193031 3.453095 5.831728 5.862825 7.293706 2.280603 6.523326 0.000000 3.607005 5.230280 6.031942 6.664716 6.911965 2.677164 6.088820 4.953939 7.198551 4.640404 3.345171 4.731245 5.639832 2.167169 3.974527 5.680457 3.995855 6.899356 1.106824 4.803240 6.990873 8.003459 8.076228 4.924647 5.862381 4.909989 5.287166 2.511893 7.206582 0.000000 3.610787 5.200501 4.590300 6.889689 7.013393 2.725587 6.229911 3.774811 5.788863 4.524693 3.285564 4.794102 5.054457 2.150073 4.084866 4.690921 3.965147 6.342816 1.108068 4.998102 5.806801 7.200590 7.006811 4.940020 5.421166 5.165505 5.392743 2.524589 6.892340 1.790559 0.000000 2.074127 4.078901 5.628333 7.207632 6.900355 3.367691 6.349257 4.615557 6.572092 4.296377 2.774488 4.947721 5.033229 2.160098 4.612418 5.101263 2.842565 6.134701 1.094633 5.794318 6.273002 7.130909 7.222529 3.323919 4.108229 3.452555 4.867269 3.576356 6.456225 1.792946 1.789170 0.000000 7.075743 6.906012 6.395810 2.519997 4.385879 3.151543 3.118799 5.273083 7.335161 4.433870 4.880026 2.979435 5.411659 4.392030 2.165553 5.679825 6.269864 6.472599 5.413618 1.102966 6.934572 7.587352 7.818814 8.505673 9.335318 9.158406 4.936611 3.297391 6.649503 5.244192 5.749388 6.343691 0.000000 7.316552 7.034690 5.137786 2.490364 4.293922 3.238154 3.044613 4.257642 6.017715 4.323259 4.971459 2.909517 4.816302 4.537651 2.164376 4.734098 6.430616 5.875829 5.639206 1.101362 5.780252 6.739600 6.730494 8.772445 9.336402 9.582647 5.045186 3.365272 6.292572 5.748165 5.702474 6.598172 1.755891 0.000000 6.824280 7.106710 5.434508 3.831083 5.433254 2.505660 4.143527 4.502433 6.604499 4.701635 4.786506 3.476007 5.466225 3.906115 2.162228 5.309901 6.242300 6.728289 4.618611 1.105687 6.511185 7.702954 7.643376 8.329090 9.029332 8.879820 5.507815 2.146377 7.152460 4.474039 4.642402 5.675195 1.799323 1.800929 0.000000 6.852674 5.014059 5.592432 6.662603 4.824941 7.228052 5.617967 5.251972 4.643641 4.746936 5.743170 5.658717 3.459423 6.854629 6.795966 3.905961 5.707549 2.188297 8.032219 7.899240 3.406436 1.094962 2.153101 7.279648 6.794681 8.796657 4.645742 8.097524 2.490981 8.962624 8.220145 8.030566 8.440402 7.641724 8.685068 0.000000 2.115230 2.408057 7.732061 8.391391 7.005656 6.184643 7.196571 6.679408 7.996278 4.941134 4.009852 6.256223 5.474839 4.849010 6.808842 6.259728 2.571455 5.717458 4.942162 8.267033 7.140083 6.662807 7.334633 1.105397 2.176902 2.190906 4.657219 6.895942 5.484081 5.510062 5.717513 4.085535 8.571112 8.934561 8.624550 7.088007 0.000000 7.451884 6.257358 4.173244 7.407513 6.176854 7.306019 6.533357 4.511650 2.838598 5.577061 6.323624 6.298404 4.038997 7.070502 7.055972 3.512191 6.534558 3.487236 8.045339 8.001739 2.199920 2.184038 1.092598 8.043173 7.324623 9.447942 5.954425 7.954253 4.368916 9.055286 7.886785 8.155324 8.793167 7.606864 8.565320 2.521203 8.190101 0.000000 3.444720 4.022589 7.896167 10.159118 8.704465 7.610739 8.919295 7.240217 7.949685 6.459691 5.518600 7.891867 6.459744 6.228740 8.381893 6.844238 4.151431 6.565576 6.051042 9.861258 7.309366 7.046826 7.418822 2.174812 1.105576 2.837747 6.402104 8.206742 6.595615 6.823765 6.450177 5.076608 10.375237 10.413960 10.113647 7.402607 2.545379 8.026271 0.000000 2.752710 2.708965 6.356439 8.640120 7.143065 6.381990 7.383111 5.668713 6.326348 4.925964 4.198349 6.403020 4.735253 5.087105 7.000949 5.130915 2.938022 4.813715 5.259189 8.495389 5.580837 5.289058 5.671558 2.184410 1.102422 3.521117 4.933510 7.074209 4.943294 6.179654 5.625227 4.490315 9.062138 8.937100 8.838349 5.719907 2.491024 6.341784 1.787780 0.000000 2.723932 3.931310 6.473847 9.442484 8.281210 6.435664 8.273098 5.916270 6.704723 5.761761 4.653729 7.082733 5.703504 5.091710 7.354704 5.779317 3.585891 6.115744 4.744972 8.774285 6.282271 6.590945 6.690639 2.184558 1.104571 2.828707 6.007958 6.906557 6.408733 5.619885 4.931675 3.827569 9.413748 9.312251 8.896803 7.176407 3.096811 7.329736 1.791502 1.797855 0.000000 3.396370 4.820560 9.099781 10.480786 9.358781 7.551829 9.366123 8.211857 9.518916 7.060551 5.807251 8.251128 7.599544 6.174151 8.489382 8.093304 4.560368 8.012950 5.618787 9.856854 8.924063 8.844876 9.289018 2.168676 2.847918 1.105015 6.979141 8.002944 7.926160 5.996716 6.236379 4.547787 10.202475 10.637692 9.972345 9.327588 2.543854 10.065192 2.667495 3.845964 3.213897 0.000000 2.645173 4.366872 8.561232 9.256464 8.406586 6.249305 8.249583 7.503301 9.183636 6.133194 4.789815 7.108218 6.971948 4.959411 7.202418 7.523717 3.808893 7.601430 4.370925 8.477758 8.585043 8.644666 9.115385 2.183587 3.524265 1.103467 6.098745 6.656336 7.503265 4.534286 5.171277 3.402305 8.733711 9.348200 8.554695 9.247685 2.529228 10.015342 3.850475 4.352201 3.827530 1.790502 0.000000 2.684673 4.760065 7.893276 9.821575 8.994055 6.397969 8.783828 7.077443 8.496706 6.451920 5.018889 7.510997 6.978648 5.055165 7.509705 7.218559 4.073521 7.654563 4.210625 8.804372 8.098047 8.482689 8.709562 2.184171 2.818803 1.104678 6.645598 6.695091 7.781647 4.621108 4.667826 3.122005 9.263425 9.592575 8.770672 9.143931 3.109581 9.505002 3.176672 3.828124 2.626068 1.789754 1.793695 0.000000 C17H18N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.20569999999975 AuxInfo=1/0/N:25,26,19,20,22,18,23,24,14,15,13,21,11,10,16,12,17,6,9,8,7,2,4,5,1,3/E:(1,2)(23,24)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.2,20.2,22.1,23.1,24.1/rA:44OO1OO1O1NNN2N2CC3C3C3C3C3C3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s3;s3;;s10;s7s10;s10;s6s11;s6s12;s8s13;s1s2s11;s13;s14;s15;s9s16;s18;s21s22;s1;s24;s24;s10;s6;s18;s19;s19;s19;s20;s20;s20;s22;s24;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2469142 0.1688348 0.1415904 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= 18528 NPrTT= 95866 LenC2= 16051 LenP2D= 50022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.46D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 286 286 286 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1251.41321532982 -1251.43230917456 -0.019093844738 -1250.48536133007 0.946947844492 -1251.60152844903 -1.116167118956 -1251.57082141214 0.030707036887 -1251.89531223135 -0.324490819209 -1251.80790801461 0.087404216739 -1251.97402617724 -0.166118162634 -1252.02180708157 -0.047780904325 -1252.02360266333 -0.001795581765 -1252.02482253598 -0.001219872642 -1252.02509212698 -0.000269590999 -1252.02515584371 -0.000063716736 -1252.02516188839 -0.000006044682 -1252.02503704866 0.000124839733 -1252.02502616285 0.000010885806 -1252.02503815668 -0.000011993831 -1252.02503807978 0.000000076900 -1252.02503830648 -0.000000226699 -1252.02503861076 -0.000000304272 -1252.02503861732 -0.000000006561 -1252.02503861845 -0.000000001132 -1252.02503861869 -0.000000000236 -1252.02503861870 -0.000000000012 -1252.02503862 24 1.246344643315e+03 -7.758503373936e+03 2.842860712189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471952. IVT= 286118 IEndB= 286118 NGot= 2818572288 MDV= 1852199225 LenX= 1852199225 LenY= 1852111168 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979198924. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 7.59D+02 1.50D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 8.96D+02 6.05D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.04D+00 2.44D-01. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.25D-03 9.54D-03. 103 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 6.05D-07 7.58D-05. 20 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 7.19D-11 9.13D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.44D-14 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 654 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.927 9.662 238.099 7.589 -31.426 232.962 429.089 15.921 510.324 12.446 -137.197 646.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4876.500S 2017-08-27T19:07:06.000+02:00 -18.88505 -18.80563 -18.77513 -18.77402 -18.75787 -14.19031 -14.07745 -14.07636 -14.07530 -10.03283 -9.99817 -9.98946 -9.96961 -9.96942 -9.96914 -9.96466 -9.94420 -9.94372 -9.93933 -9.93813 -9.93495 -9.92850 -9.92127 -9.91472 -9.90046 -9.89470 -1.08197 -1.07670 -1.00503 -0.92707 -0.92658 -0.92406 -0.84163 -0.83268 -0.78679 -0.77285 -0.75558 -0.72839 -0.71274 -0.69276 -0.68221 -0.63456 -0.63201 -0.62446 -0.61757 -0.60228 -0.58247 -0.55373 -0.54382 -0.51647 -0.49581 -0.49344 -0.48616 -0.46982 -0.46273 -0.45396 -0.44237 -0.43774 -0.43446 -0.43033 -0.42558 -0.41825 -0.41474 -0.41005 -0.40131 -0.39457 -0.39201 -0.38297 -0.37746 -0.37010 -0.36761 -0.36325 -0.35768 -0.35414 -0.35170 -0.34474 -0.33903 -0.33755 -0.33372 -0.32272 -0.32051 -0.30359 -0.29851 -0.29110 -0.27467 -0.26853 -0.25792 -0.25336 -0.24514 -0.23910 -0.23252 -0.22157 -0.21600 -0.20372 -0.13187 -0.11864 -0.07960 -0.04400 -0.03563 -0.01075 -0.00524 0.02307 0.02405 0.03687 0.04853 0.06797 0.07690 0.07876 0.08905 0.09074 0.09431 0.10536 0.10843 0.11021 0.11802 0.12689 0.13005 0.13301 0.13789 0.13931 0.14579 0.14983 0.15280 0.15619 0.16276 0.16685 0.16770 0.16909 0.17628 0.18062 0.18492 0.18924 0.19890 0.20275 0.20501 0.21270 0.21443 0.22080 0.23065 0.23741 0.24547 0.24835 0.25056 0.25959 0.26064 0.26261 0.27358 0.27791 0.28048 0.28385 0.29240 0.29850 0.29956 0.30538 0.31222 0.31745 0.32909 0.33172 0.33890 0.34271 0.34643 0.34724 0.35132 0.35794 0.36306 0.36410 0.36639 0.37585 0.37959 0.38827 0.39705 0.40232 0.40927 0.41203 0.41578 0.41838 0.43323 0.43999 0.44798 0.45921 0.46149 0.47558 0.47749 0.48855 0.50281 0.50805 0.51004 0.51546 0.52766 0.53085 0.53407 0.55166 0.55322 0.57198 0.57676 0.58037 0.59339 0.59720 0.61468 0.62932 0.63411 0.64296 0.65160 0.67597 0.68849 0.69748 0.71046 0.72437 0.73330 0.75895 0.76218 0.76421 0.77114 0.78287 0.80004 0.80247 0.81510 0.82775 0.84371 0.84642 0.86786 0.87783 0.89973 0.90782 0.91409 0.92312 0.93705 0.93986 0.95396 0.96447 0.97382 0.98286 0.98803 1.00383 1.01511 1.03067 1.04131 1.05480 1.05884 1.06132 1.07673 1.08701 1.09855 1.10371 1.11391 1.12002 1.13495 1.14508 1.15527 1.16911 1.19422 1.23788 1.24737 1.24983 1.26307 1.26923 1.28416 1.30653 1.32432 1.37452 1.38934 1.43481 1.46042 1.48085 1.52691 1.63080 1.66007 1.73923 1.76526 1.78235 22.27054 22.41065 22.44828 22.47940 22.54430 22.58198 22.59345 22.60453 22.61744 22.62130 22.63066 22.65217 22.67364 22.67894 22.69971 22.73014 22.76622 31.37724 31.45546 31.48576 31.51242 41.40938 41.48925 41.53339 41.57151 41.57784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316582 -0.261415 -0.135632 -0.244304 -0.233224 -0.407736 0.030337 -0.090343 -0.048794 -0.432288 0.067048 0.196006 0.597188 0.245617 0.246578 -0.068924 0.153749 -0.411455 -0.840385 -0.757346 0.029992 -0.192466 -0.335869 0.051093 -0.684776 -0.691974 0.315127 0.312904 0.260034 0.231224 0.249585 0.323851 0.276141 0.280007 0.194005 0.238663 0.235766 0.263394 0.213845 0.258636 0.217885 0.214684 0.232245 0.217911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N N N C C C C C C C C C C C C C C C C C -0.316582 -0.261415 -0.135632 -0.244304 -0.233224 -0.094832 0.030337 -0.090343 -0.048794 -0.117161 0.067048 0.196006 0.597188 0.245617 0.246578 -0.068924 0.153749 -0.151421 -0.035725 -0.007193 0.029992 0.046197 -0.072475 0.286859 0.005590 -0.027135 0.00000 2.10962622e+00 -7.57588505e-01 1.21524470e+00 2.49926873e+02 9.66195064e+00 2.38098771e+02 7.58895965e+00 -3.14263327e+01 2.32962021e+02 -7.1326 -4.0980 -0.0005 -0.0003 0.0000 2.3567 13.0109 16.4935 38.4462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6956 16.4316 38.4137 43.5338 53.4926 62.2046 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