Gaussian 09 GINC-KIMIK2070 CBGUSER 000173203 EM64L-G09RevD.01 24-Sep-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 304.1735999999998 0 1 AuxInfo=1/0/N:20,21,11,13,12,22,15,10,14,16,18,23,17,19,9,6,8,7,4,2,5,1,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:47O1O1O1OO1NNNNCCCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;;s11;s8s12;s12;s7;s1s7s10;s2s6s13;s3s8s16;s15;s15;s4s16;s5s9s14;s10;s11;s11;s12;s12;s14;s13;s13;s15;s6;s16;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4295.inp" -scrdir="/scratch/" chk=000173203.chk nprocshared=4 mem=3800MB #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 000173203 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 20 20 20 21 21 21 22 22 17 18 19 22 47 23 10 18 33 16 17 35 14 19 36 23 45 46 11 17 24 13 25 26 14 15 27 28 18 30 31 23 29 20 21 32 19 22 34 37 38 39 40 41 42 43 44 1.2281 1.2213 1.2292 1.4231 0.9721 1.2287 1.4356 1.3907 1.0154 1.44 1.3871 1.016 1.4398 1.3903 1.0161 1.3791 1.0145 1.0149 1.5169 1.4952 1.0939 1.5284 1.0938 1.0978 1.5337 1.5424 1.0987 1.0988 1.5091 1.0944 1.0926 1.5228 1.097 1.5292 1.5312 1.0972 1.5249 1.5253 1.097 1.0951 1.0938 1.0956 1.0954 1.0952 1.0951 1.0947 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 22 10 10 18 16 16 17 14 14 19 23 23 45 6 6 6 11 11 17 10 10 10 13 13 25 14 14 14 15 15 27 11 11 11 18 18 30 8 8 8 12 12 23 12 12 12 20 20 21 7 7 7 19 19 22 1 1 7 2 2 6 3 3 8 15 15 15 37 37 38 15 15 15 40 40 41 4 4 4 16 16 43 5 5 9 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 47 18 33 33 17 35 35 19 36 36 45 46 46 11 17 24 17 24 24 13 25 26 25 26 26 15 27 28 27 28 28 18 30 31 30 31 31 12 23 29 23 29 29 20 21 32 21 32 32 19 22 34 22 34 34 7 10 10 6 13 13 8 16 16 37 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 9 14 14 107.809 112.9739 123.8106 123.1645 123.3381 117.6401 118.9581 122.9564 117.9891 118.8948 120.8343 122.5735 116.5841 103.7795 106.73 109.8269 112.7948 113.0906 110.2135 104.3022 115.1771 109.304 111.7123 108.7208 107.4757 114.8016 109.9609 108.7955 109.7121 107.419 105.7255 103.4968 111.4017 111.8339 108.7537 111.0328 110.1237 112.2726 107.0316 108.4543 110.2696 110.012 108.6874 112.3932 109.7149 108.7252 109.6676 108.2881 107.9363 108.22 111.7215 107.4689 111.9702 108.8379 108.4889 125.7277 121.8454 112.418 127.2616 125.3317 107.3773 124.6786 123.0252 112.2652 111.4507 111.3354 110.7109 108.5729 107.8462 106.7396 111.3005 110.8213 110.8343 108.0231 108.0698 107.6512 110.2571 107.7199 108.1991 110.7624 111.391 108.393 123.3533 123.8003 112.8023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 47 47 47 18 18 18 33 33 33 10 10 33 33 17 17 17 35 35 35 16 16 35 35 19 19 19 36 36 36 14 14 36 36 45 45 46 46 6 6 6 17 17 17 24 24 24 6 6 11 11 24 24 10 10 10 25 25 25 26 26 26 15 15 15 27 27 27 28 28 28 14 14 14 27 27 27 28 28 28 11 11 30 30 31 31 8 8 12 12 29 29 12 12 12 21 21 21 32 32 32 12 12 12 20 20 20 32 32 32 7 7 22 22 34 34 7 7 7 19 19 19 34 34 34 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 10 10 10 10 10 10 18 18 18 18 16 16 16 16 16 16 17 17 17 17 14 14 14 14 14 14 19 19 19 19 23 23 23 23 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 16 43 44 11 17 24 11 17 24 2 13 2 13 19 22 34 19 22 34 1 10 1 10 12 23 29 12 23 29 3 16 3 16 5 14 5 14 13 25 26 13 25 26 13 25 26 1 7 1 7 1 7 18 30 31 18 30 31 18 30 31 8 23 29 8 23 29 8 23 29 20 21 32 20 21 32 20 21 32 2 6 2 6 2 6 5 9 5 9 5 9 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 8 3 8 3 8 4 43 44 4 43 44 4 43 44 66.3045 -172.7242 -55.7403 -17.7212 101.6366 -138.8977 164.8063 -75.8359 43.6298 -177.6556 0.4398 -0.1642 177.9311 -86.8301 149.4514 30.5545 90.2327 -33.4858 -152.3827 0.0155 178.9432 -177.0107 1.917 152.4918 -86.3765 30.7203 -32.1581 88.9736 -153.9296 0.0081 -178.0152 -175.3019 6.6748 -1.3328 -178.999 179.735 2.0688 27.184 149.9832 -88.936 -87.9394 34.8598 155.9407 146.1442 -91.0566 30.0243 -0.6918 -179.6671 112.6433 -66.332 -119.9069 61.1179 -26.8959 89.7959 -146.4855 -151.9301 -35.2384 88.4802 89.6302 -153.678 -29.9594 -83.6786 157.0683 37.1999 40.5951 -78.6579 161.4737 155.9487 36.6957 -83.1727 60.0057 -177.6959 -59.8636 -64.3994 57.899 175.7313 -178.8651 -56.5667 61.2656 -164.9795 16.8786 76.4785 -101.6634 -44.8422 137.0159 -34.6814 142.9727 87.7099 -94.636 -151.6246 26.0295 53.0224 -68.368 173.0604 -69.3027 169.3069 50.7353 173.1451 51.7547 -66.8168 -62.3285 177.4357 57.9752 61.5775 -58.6584 -178.1189 179.3492 59.1134 -60.3471 -34.8221 143.2392 88.7466 -93.1921 -151.3235 26.7377 61.3178 -57.8178 -178.5427 -60.2588 -179.3944 59.8807 179.6074 60.4718 -60.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 14896 LenP2D= 45796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.12D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00235 0.00320 0.00362 0.00408 0.00435 0.00577 0.00649 0.00824 0.00939 0.01151 0.01276 0.01409 0.01466 0.01581 0.01709 0.01940 0.02273 0.02374 0.02952 0.03215 0.03416 0.03485 0.03628 0.03700 0.04198 0.04566 0.04694 0.04740 0.04787 0.04960 0.05071 0.05214 0.05293 0.05434 0.05452 0.05471 0.05502 0.05553 0.05626 0.05730 0.05841 0.05926 0.06421 0.06813 0.06888 0.07258 0.07301 0.07809 0.08323 0.08615 0.08668 0.10674 0.11447 0.12378 0.13958 0.14268 0.15001 0.15361 0.15685 0.15834 0.15988 0.16002 0.16010 0.16028 0.16073 0.16274 0.16333 0.16717 0.16980 0.17150 0.18518 0.19073 0.19416 0.19945 0.20710 0.22677 0.22879 0.23240 0.23988 0.24658 0.25105 0.25502 0.25855 0.27302 0.27798 0.28201 0.28564 0.28821 0.29262 0.29466 0.29731 0.29993 0.30308 0.30661 0.33408 0.33755 0.33834 0.33899 0.33936 0.33969 0.33990 0.34084 0.34138 0.34183 0.34205 0.34227 0.34239 0.34265 0.34329 0.34359 0.34414 0.34533 0.34605 0.35244 0.37750 0.38714 0.39644 0.43134 0.44059 0.44817 0.45051 0.45089 0.45185 0.45288 0.46004 0.47802 0.50015 0.51087 0.52124 0.62809 0.78245 0.90114 0.91974 0.93895 RFO step: Lambda=-2.01061465D-07. 1 2 0.00103041 0.00000072 0.00000052 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.41596 2.37755 2.43872 2.77228 1.89154 2.39026 2.76315 2.63192 1.93002 2.79107 2.59082 1.93900 2.80832 2.56924 1.95674 2.60308 1.92774 1.94683 2.97191 2.92889 2.09619 2.92724 2.08372 2.08372 2.91982 2.93182 2.09683 2.08858 2.90834 2.08786 2.08151 2.97008 2.09681 2.92398 2.92282 2.10119 2.93387 2.91339 2.09143 2.09171 2.09180 2.09030 2.09172 2.08890 2.08962 2.08310 2.09137 1.83100 2.01331 2.11878 2.11491 2.12691 2.00672 2.14797 2.16514 2.06985 2.03838 2.06730 2.10063 2.11493 1.79916 1.93432 1.93263 2.04011 1.91687 1.84202 1.83481 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0.00041 0.00039 0.00019 0.00024 0.00021 0.00034 0.00039 0.00036 0.00018 0.00014 0.00004 0.00000 0.00000 -0.00004 0.00037 0.00023 0.00025 0.00039 0.00024 0.00027 0.00039 0.00024 0.00027 2.41600 2.37753 2.43880 2.77228 1.89155 2.39018 2.76317 2.63205 1.93005 2.79114 2.59086 1.93900 2.80868 2.56920 1.95674 2.60312 1.92774 1.94685 2.97190 2.92895 2.09617 2.92714 2.08369 2.08374 2.91966 2.93182 2.09682 2.08858 2.90834 2.08787 2.08152 2.97019 2.09674 2.92399 2.92284 2.10118 2.93379 2.91337 2.09143 2.09170 2.09181 2.09028 2.09171 2.08890 2.08963 2.08310 2.09137 1.83092 2.01307 2.11875 2.11468 2.12687 2.00670 2.14807 2.16513 2.06973 2.03851 2.06734 2.10059 2.11490 1.79895 1.93427 1.93264 2.04022 1.91698 1.84203 1.83473 1.96839 1.90044 1.95855 1.92486 1.87665 2.00117 1.91743 1.87425 1.90624 1.91529 1.84269 1.83915 1.96653 1.97949 1.88027 1.92020 1.87596 1.93856 1.92814 1.86436 1.94846 1.92589 1.85480 1.96837 1.91766 1.87525 1.92832 1.88737 1.88399 1.94018 1.88914 1.88173 1.92221 1.89447 1.93604 2.12475 2.11542 2.04032 2.19269 2.22022 1.87012 2.15786 2.11135 2.01397 1.92705 1.95166 1.92850 1.88778 1.88221 1.88450 1.93165 1.93887 1.94328 1.87711 1.88377 1.88672 1.91416 1.85019 1.94745 1.92478 1.91726 1.90911 2.15416 2.14614 1.98259 1.15923 -3.04617 -0.96924 -0.26030 1.93561 -2.30948 -3.11729 -0.92137 1.11672 -3.05810 0.06561 -0.20039 2.92332 -1.41852 2.75141 0.65596 1.66499 -0.44826 -2.54372 0.07638 -2.98723 -3.00238 0.21720 2.71819 -1.39293 0.61719 -0.26833 1.90372 -2.36934 0.07074 -3.07476 3.05981 -0.08569 0.02297 3.13924 3.13666 -0.03026 0.33953 2.47874 -1.72288 -1.78637 0.35284 2.43441 2.39973 -1.74425 0.33732 0.34937 -2.86977 2.40299 -0.81614 -1.74376 1.32030 -0.31085 1.73478 -2.41219 -2.45640 -0.41077 1.72545 1.73499 -2.50256 -0.36634 -1.69605 2.42663 0.36812 0.45824 -1.70226 2.52241 2.45403 0.29352 -1.76499 1.07333 -3.05024 -1.00484 -1.08694 1.07268 3.11808 -3.09918 -0.93955 1.10585 -2.99562 0.16422 1.18430 -1.93904 -0.85574 2.30410 -2.04029 1.12650 0.12608 -2.99031 2.22677 -0.88962 1.07328 -1.02952 -3.12916 -1.08044 3.09994 1.00030 -3.13879 1.04159 -1.05805 -1.10222 3.09696 0.99307 1.08061 -1.00340 -3.10729 3.14103 1.05702 -1.04687 -1.84496 1.30042 0.24877 -2.88903 2.37140 -0.76640 0.96648 -1.06476 3.11290 -1.15787 3.09407 0.98855 3.02760 0.99635 -1.10917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000019 0.004252 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.923729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 20 20 20 21 21 21 22 22 17 18 19 22 47 23 10 18 33 16 17 35 14 19 36 23 45 46 11 17 24 13 25 26 14 15 27 28 18 30 31 23 29 20 21 32 19 22 34 37 38 39 40 41 42 43 44 1.2785 1.2581 1.2905 1.467 1.001 1.2649 1.4622 1.3928 1.0213 1.477 1.371 1.0261 1.4861 1.3596 1.0355 1.3775 1.0201 1.0302 1.5727 1.5499 1.1093 1.549 1.1027 1.1027 1.5451 1.5515 1.1096 1.1052 1.539 1.1048 1.1015 1.5717 1.1096 1.5473 1.5467 1.1119 1.5525 1.5417 1.1067 1.1069 1.1069 1.1061 1.1069 1.1054 1.1058 1.1023 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 A80 A81 A82 A83 A84 A85 22 10 10 18 16 16 17 14 14 19 23 23 45 6 6 6 11 11 17 10 10 10 13 13 25 14 14 14 15 15 27 11 11 11 18 18 30 8 8 8 12 12 23 12 12 12 20 20 21 7 7 7 19 19 22 1 1 7 2 2 6 3 3 8 15 15 15 37 37 38 15 15 15 40 40 41 4 4 4 16 16 43 5 5 9 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 47 18 33 33 17 35 35 19 36 36 45 46 46 11 17 24 17 24 24 13 25 26 25 26 26 15 27 28 27 28 28 18 30 31 30 31 31 12 23 29 23 29 29 20 21 32 21 32 32 19 22 34 22 34 34 7 10 10 6 13 13 8 16 16 37 38 39 38 39 39 40 41 42 41 42 42 16 43 44 43 44 44 9 14 14 104.9084 115.354 121.3973 121.1753 121.8629 114.9768 123.0696 124.0534 118.5937 116.7908 118.4478 120.3571 121.1766 103.084 110.8283 110.7313 116.8896 109.8286 105.5398 105.1271 112.7645 108.8978 112.2045 110.2984 107.5262 114.6584 109.8589 107.3821 109.2245 109.7297 105.5881 105.3814 112.6706 113.4172 107.7372 110.0086 107.4858 111.0747 110.4872 106.8229 111.6403 110.3351 106.2607 112.7888 109.8717 107.445 110.4832 108.1328 107.9421 111.1566 108.2432 107.814 110.1481 108.5389 110.9248 121.7395 121.2051 116.8982 125.6333 127.2074 107.1483 123.635 120.9849 115.3797 110.4116 111.8214 110.4946 108.1641 107.8452 107.9709 110.6758 111.0895 111.3403 107.5523 107.9322 108.1007 109.6748 106.0032 111.5828 110.2764 109.8552 109.3854 123.423 122.9632 113.5962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 47 47 47 18 18 18 33 33 33 10 10 33 33 17 17 17 35 35 35 16 16 35 35 19 19 19 36 36 36 14 14 36 36 45 45 46 46 6 6 6 17 17 17 24 24 24 6 6 11 11 24 24 10 10 10 25 25 25 26 26 26 15 15 15 27 27 27 28 28 28 14 14 14 27 27 27 28 28 28 11 11 30 30 31 31 8 8 12 12 29 29 12 12 12 21 21 21 32 32 32 12 12 12 20 20 20 32 32 32 7 7 22 22 34 34 7 7 7 19 19 19 34 34 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 10 10 10 10 10 10 18 18 18 18 16 16 16 16 16 16 17 17 17 17 14 14 14 14 14 14 19 19 19 19 23 23 23 23 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 22 22 22 22 22 22 22 22 16 43 44 11 17 24 11 17 24 2 13 2 13 19 22 34 19 22 34 1 10 1 10 12 23 29 12 23 29 3 16 3 16 5 14 5 14 13 25 26 13 25 26 13 25 26 1 7 1 7 1 7 18 30 31 18 30 31 18 30 31 8 23 29 8 23 29 8 23 29 20 21 32 20 21 32 20 21 32 2 6 2 6 2 6 5 9 5 9 5 9 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 8 3 8 3 8 4 43 44 4 43 44 4 43 66.463 -174.4968 -55.4979 -14.7912 111.0266 -132.1993 -178.5944 -52.7767 63.9974 -175.1995 3.6597 -11.3572 167.5021 -81.2467 157.6586 37.5991 95.3915 -25.7032 -145.7627 4.3203 -171.1715 -172.0428 12.4654 155.7094 -79.8272 35.3392 -15.4026 109.0608 -135.7729 4.0549 -176.1708 175.3137 -4.912 1.3178 179.8319 179.768 -1.7179 19.359 141.9058 -98.8298 -102.4546 20.0922 139.3567 137.4017 -100.0515 19.213 20.079 -164.4034 137.756 -46.7264 -99.8478 75.6697 -17.7684 99.4469 -138.1574 -140.6759 -23.4606 98.9351 99.471 -143.3137 -20.918 -97.1938 138.9979 21.074 26.2436 -97.5647 144.5114 140.6022 16.7939 -101.13 61.4821 -174.7766 -57.5874 -62.2941 61.4472 178.6364 -177.5968 -53.8556 63.3337 -171.726 9.4381 67.7637 -111.0721 -49.1214 132.0428 -116.9617 64.5164 7.1776 -171.3443 127.5195 -51.0024 61.5033 -58.9808 -179.2768 -61.8994 177.6165 57.3205 -179.8275 59.6884 -60.6076 -63.1734 177.419 56.8765 61.9032 -57.5044 -178.047 179.9481 60.5405 -60.002 -105.7188 74.5004 14.2514 -165.5294 135.8714 -43.9094 55.3541 -61.0195 178.3418 -66.3632 177.2632 56.6245 173.4465 57.0729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:20,21,11,13,12,22,15,10,14,16,18,23,17,19,9,6,8,7,4,2,5,1,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:47O1O1O1OO1NNNNCCCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;;s11;s8s12;s12;s7;s1s7s10;s2s6s13;s3s8s16;s15;s15;s4s16;s5s9s14;s10;s11;s11;s12;s12;s14;s13;s13;s15;s6;s16;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.128311 0.000000 4.000212 6.646077 0.000000 5.094156 8.291307 3.141327 0.000000 6.705801 10.115634 3.955508 4.709983 0.000000 2.577910 2.341457 5.485995 6.399849 8.907701 0.000000 2.328464 5.526545 2.759485 2.892315 5.769791 3.605669 0.000000 4.005775 7.481932 2.321304 3.947101 2.744523 6.288865 3.550447 0.000000 7.219267 9.875438 3.946162 5.840460 2.296668 9.129208 6.472983 3.528580 0.000000 2.383654 3.535204 4.464997 5.043580 7.969822 1.435564 2.396134 5.514911 8.302248 0.000000 3.409590 3.560625 4.197316 5.210098 8.053760 2.323617 2.997004 5.782365 8.020209 1.516904 0.000000 5.561595 8.528047 4.295705 6.356478 3.238780 7.872421 5.827375 2.469615 3.268417 7.421008 7.622078 0.000000 3.601316 2.429167 4.699701 6.395689 8.507424 2.337793 3.994246 6.112141 8.175647 2.404714 1.528444 7.533214 0.000000 5.058013 8.078579 2.879660 5.039335 2.431110 7.231377 4.791655 1.439765 2.418364 6.558547 6.606681 1.533697 6.706898 0.000000 5.196355 7.650338 4.784965 7.180556 4.720206 7.344228 6.026093 3.279951 4.426744 7.166094 7.380146 1.542429 7.009564 2.591518 0.000000 2.902948 6.626057 2.424694 2.419751 4.491899 4.839027 1.440031 2.421701 5.524269 3.773379 4.333299 4.820420 5.161585 3.798425 5.301100 0.000000 1.228142 4.272816 3.551894 4.279141 6.684585 2.352083 1.387061 4.147950 7.199933 1.495215 2.508811 6.079978 3.172763 5.281608 5.926055 2.488594 0.000000 3.302593 1.221302 5.648382 7.113740 9.230697 1.390725 4.387607 6.633224 9.106146 2.356577 2.385443 7.955963 1.509138 7.342774 7.268557 5.566953 3.198720 0.000000 3.473294 6.793026 1.229180 2.934239 3.523038 5.426150 2.402507 1.390292 4.112444 4.455264 4.601964 3.745136 5.145330 2.486701 4.324410 1.524863 3.229971 5.809697 0.000000 3.832140 6.410471 4.491512 6.714570 5.303968 6.002964 5.055542 3.123507 5.347977 5.948353 6.357587 2.552416 5.990486 3.103731 1.529237 4.532160 4.716733 6.032317 3.894420 0.000000 6.319261 8.633947 6.297679 8.540591 5.700418 8.473197 7.378938 4.607360 5.487833 8.439289 8.755242 2.513391 8.297507 3.915238 1.531209 6.610605 7.189869 8.395402 5.757195 2.501869 0.000000 4.286401 7.953469 3.262977 1.423140 4.463693 5.993688 2.454838 3.276525 5.889380 4.783616 5.311372 5.682233 6.374115 4.590565 6.447815 1.525345 3.719491 6.835816 2.528293 5.849675 7.700032 0.000000 6.313680 9.401560 3.424740 5.016303 1.228684 8.431892 5.594656 2.382474 1.379065 7.590516 7.542527 2.507860 7.811265 1.522798 3.875550 4.474517 6.353284 8.587303 3.201082 4.588324 4.982036 4.813968 0.000000 3.093001 4.306713 5.086177 4.996404 8.447346 2.079148 2.682682 6.118541 8.977679 1.093939 2.190727 8.184542 3.328709 7.277269 8.042073 4.065924 2.136043 3.194386 5.008175 6.813539 9.303056 4.779060 8.203672 0.000000 3.671984 4.471566 3.339654 4.448992 7.252450 3.273502 2.682157 5.196351 7.159617 2.215677 1.093838 7.121871 2.183947 5.961500 7.057003 3.862112 2.683680 3.322743 3.929243 6.207761 8.509555 4.743533 6.750202 2.800631 0.000000 4.365789 3.926971 5.084538 5.727940 8.955270 2.810652 3.798539 6.788455 8.921461 2.146401 1.097761 8.692170 2.149015 7.628841 8.473682 5.185810 3.410091 2.863733 5.548332 7.452191 9.850971 5.978701 8.486037 2.368833 1.767130 0.000000 5.642790 8.955080 4.780755 6.355938 3.237215 8.107971 5.927504 2.603147 3.929817 7.645323 8.036878 1.098655 8.063537 2.170189 2.174693 4.782466 6.216956 8.357701 3.984744 2.834260 2.732332 5.502297 2.909014 8.315042 7.581854 9.102214 0.000000 6.631260 9.432779 5.001840 7.083950 3.330070 8.885591 6.804977 3.363032 2.968770 8.421307 8.519416 1.098823 8.389091 2.155364 2.145050 5.774834 7.113062 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3.000984 0.000000 2.467782 3.613488 5.629987 5.046359 8.016629 1.462196 2.490887 4.721089 7.645385 0.000000 3.739142 3.680313 5.790502 4.998244 8.660277 2.377486 3.068190 5.333705 8.075127 1.572666 0.000000 4.126082 6.203846 4.359657 6.625050 2.858631 5.819518 5.141675 2.499435 3.806886 5.898118 6.407420 0.000000 4.234898 2.508648 6.436883 6.176342 8.713100 2.360583 4.167316 5.695624 8.422280 2.478754 1.549027 6.147574 0.000000 4.076648 6.931963 2.911930 5.401103 2.496694 6.133594 4.452713 1.486101 2.470016 5.833204 6.273750 1.545102 6.335485 0.000000 4.575421 5.406908 4.965513 6.997262 4.234747 5.533717 5.450409 3.440328 4.927858 5.769977 5.970354 1.551450 5.387903 2.606636 0.000000 2.829546 6.862227 2.477648 2.460070 5.670389 4.966822 1.476972 2.463388 4.542709 3.878649 4.523496 4.890748 5.520763 3.885041 5.559033 0.000000 1.278474 4.516777 4.341273 4.180059 6.632561 2.480292 1.371005 3.292357 6.201904 1.549904 2.660882 4.818770 3.494216 4.546495 5.026567 2.489776 0.000000 3.778584 1.258144 6.984607 6.975939 8.555762 1.392752 4.518459 5.743489 8.630338 2.412852 2.456167 5.920318 1.539026 6.385881 5.270163 5.797570 3.435313 0.000000 3.316240 7.020842 1.290517 3.004162 4.410968 5.525558 2.499407 1.359583 3.174927 4.667414 5.109314 3.763635 5.769885 2.513913 4.491362 1.552538 3.250003 6.093820 0.000000 3.824802 4.232870 4.702020 6.187499 5.315511 4.288173 4.449645 3.375539 5.522564 4.463334 4.481461 2.580851 3.863233 3.147747 1.547303 4.918191 3.965222 3.919160 4.139631 0.000000 5.363767 5.309399 6.478386 8.441527 5.035163 5.933277 6.635015 4.750496 6.201842 6.509465 6.780889 2.535858 5.944939 3.945134 1.546690 6.852111 5.966390 5.527264 5.907442 2.541910 0.000000 4.278291 8.103816 2.786762 1.467025 6.659275 6.136507 2.446210 3.762431 5.099160 4.857974 5.264336 6.239284 6.464062 5.042792 6.885094 1.541698 3.722096 6.957262 2.536949 6.218735 8.258703 0.000000 5.223661 8.432095 3.385179 6.066862 1.264870 7.545923 5.555650 2.512712 1.377491 7.193402 7.724278 2.578506 7.882550 1.571701 3.862039 4.639890 5.791086 7.899654 3.267530 4.672459 4.993226 5.563820 0.000000 3.005834 4.367466 6.204280 5.214939 8.744923 2.125268 2.842179 5.423326 8.293642 1.109258 2.210707 6.813422 3.340602 6.662776 6.809906 4.161031 2.133976 3.228481 5.233774 5.548630 7.542753 4.923966 7.924273 0.000000 3.931101 4.542059 4.999632 4.104631 8.300861 3.282084 2.670042 4.940096 7.462811 2.243019 1.102656 6.223953 2.215022 5.862202 5.828166 4.021655 2.756156 3.350159 4.506474 4.374835 6.843402 4.591247 7.264729 2.852458 0.000000 4.592802 4.185065 6.652954 5.464191 9.717242 2.946889 3.791384 6.342921 9.056875 2.193725 1.102658 7.503342 2.190985 7.341847 7.061867 5.257045 3.479736 3.041550 6.014056 5.561342 7.828099 5.792987 8.765675 2.332210 1.778762 0.000000 3.433974 5.746482 4.751284 6.740605 3.296630 5.218085 4.887590 2.539692 4.377438 5.415322 6.161851 1.109593 5.951255 2.187085 2.184458 4.714296 4.344215 5.485541 3.883984 2.841445 2.778983 6.174707 3.143735 6.260447 6.136026 7.226763 0.000000 5.088535 7.093022 5.058837 7.510092 2.317751 6.831342 6.170659 3.332031 3.852974 6.970849 7.508313 1.105230 7.201781 2.151555 2.187748 5.782560 5.868009 6.915899 4.583695 3.528852 2.723416 7.076633 2.514536 7.866341 7.324108 8.604125 1.764036 0.000000 4.645970 7.067417 2.629828 5.164505 3.200921 6.404278 4.591148 2.096219 2.638014 6.015656 6.177038 2.193188 6.193639 1.109585 2.641727 4.133750 4.850598 6.487937 2.653766 3.022668 4.132707 5.111274 2.162882 6.899288 5.627378 7.235073 3.043838 2.780329 0.000000 4.303894 2.874740 5.905711 6.028939 8.041938 3.018709 4.211611 5.209048 7.758337 3.088982 2.222491 5.438954 1.104850 5.640148 4.533563 5.402658 3.673364 2.150662 5.354511 2.998221 5.169066 6.394819 7.204439 4.092363 2.427289 3.058948 5.410843 6.468749 5.382033 0.000000 5.311242 2.807601 7.368491 6.939818 9.735954 3.178067 5.136439 6.759657 9.419181 3.370365 2.229114 7.124769 1.101486 7.343763 6.235948 6.520738 4.534202 2.177602 6.785727 4.721267 6.688984 7.354898 8.900080 4.050016 2.856774 2.398322 6.969762 8.155892 7.125326 1.779127 0.000000 5.464183 6.217661 4.968462 7.154264 4.303977 6.415625 6.002266 3.897106 4.794163 6.531115 6.536632 2.162783 5.951025 2.810362 1.111900 6.021519 5.778770 6.057185 4.780505 2.168258 2.165211 7.203392 3.880149 7.584852 6.247258 7.617083 3.083534 2.512981 2.464184 4.982148 6.720975 0.000000 2.654924 2.665174 6.920267 6.927186 8.064734 1.021322 4.143462 5.327856 8.312518 2.176492 3.361612 5.776974 3.328239 6.219044 5.654230 5.212971 2.794552 2.110815 5.779412 4.614920 5.900661 6.474194 7.539154 2.596288 4.211186 3.895047 5.015149 6.711512 6.652308 3.884806 4.120587 6.635985 0.000000 2.567130 7.027309 3.254286 3.423940 5.540150 5.030303 2.099160 2.634143 4.720299 4.097293 5.062394 4.953963 6.023945 4.095752 5.824532 1.106740 2.640063 6.032781 2.174369 5.327449 6.981778 2.195555 4.686183 4.253984 4.761840 5.771753 4.572195 5.765150 4.606186 5.992446 7.061959 6.416221 5.061549 0.000000 3.248268 5.921658 3.625980 2.362561 7.317953 4.066091 1.026075 3.862393 6.201268 2.693832 2.773362 5.861927 4.044637 5.106666 5.997765 2.124643 2.113693 4.707471 3.052592 4.865256 7.227006 2.506105 6.228892 2.958881 2.121919 3.339758 5.723876 6.908967 5.046621 4.127356 4.880152 6.435382 4.674625 2.941590 0.000000 2.019539 5.875569 3.231989 4.748584 3.929347 4.521063 2.918198 1.035461 3.877567 4.152732 5.015348 2.610653 5.360731 2.180275 3.539245 2.539125 2.723069 5.167373 2.046884 3.355144 4.626422 4.026044 3.205981 4.819283 4.828290 6.008350 2.203980 3.491794 2.939630 5.018323 6.456257 4.248834 4.475142 2.398679 3.835337 0.000000 3.042580 3.446123 5.059096 6.275398 5.618361 3.352721 4.108789 3.416554 5.962556 3.728443 4.029078 2.851088 3.434165 3.534999 2.194078 4.724440 3.322000 3.129412 4.242815 1.106885 2.807679 6.132487 5.048316 4.790088 4.159300 5.092102 2.663208 3.840659 3.697045 2.830482 4.379421 3.095272 3.563240 4.969652 4.641716 3.061642 0.000000 3.662482 4.765471 3.747731 5.156873 5.244741 4.393378 3.721832 2.848693 4.984181 4.198200 4.091346 2.852899 3.792760 2.829442 2.211959 4.135772 3.554197 4.176610 3.312270 1.106934 3.518606 5.309127 4.375970 5.244205 3.738211 5.174434 3.221204 3.870078 2.487426 2.922392 4.688181 2.527578 4.851316 4.719636 4.032114 3.055174 1.792879 0.000000 4.682843 3.985667 5.517021 6.814587 6.262200 4.551724 5.166788 4.435219 6.446753 4.850007 4.570922 3.537238 3.643445 4.148673 2.194576 5.801696 4.664194 3.843424 5.076655 1.106137 2.771532 7.018353 5.639070 5.959221 4.512399 5.577374 3.847078 4.363246 3.850435 2.655654 4.297094 2.513307 4.993305 6.290901 5.424322 4.435521 1.788613 1.790082 0.000000 4.886071 4.740978 6.791305 8.569772 5.348490 5.348321 6.473485 4.819926 6.618804 6.089845 6.555060 2.813028 5.733079 4.284829 2.196909 6.770731 5.618497 5.047206 6.030046 2.811546 1.106889 8.253549 5.358978 7.064195 6.774288 7.566988 2.598656 3.094743 4.678610 5.129600 6.507579 3.095318 5.163517 6.763623 7.144307 4.457851 2.623512 3.839397 3.141617 0.000000 6.011481 5.119424 7.100066 8.920341 6.027813 6.132510 7.143831 5.560056 7.042293 6.787780 6.849015 3.508416 5.812986 4.787574 2.201034 7.518901 6.459272 5.480342 6.605434 2.781740 1.105398 8.884333 5.911483 7.856714 6.941587 7.848021 3.803890 3.743267 4.778717 4.987515 6.404972 2.517895 6.205705 7.748307 7.623387 5.466375 3.147220 3.799168 2.552024 1.784684 0.000000 6.142085 6.359390 6.942712 9.130357 4.731945 6.947939 7.453231 5.224464 6.201497 7.503470 7.834637 2.771305 7.042960 4.204816 2.204490 7.500536 6.844106 6.606207 6.442574 3.514068 1.105780 8.888352 4.938764 8.512921 7.855421 8.893996 3.114886 2.495011 4.451868 6.255020 7.792686 2.518307 6.842129 7.568122 8.089559 5.171578 3.830342 4.382779 3.787446 1.789317 1.790023 0.000000 4.509199 8.284921 3.881034 2.063725 7.564641 6.154905 2.706420 4.607415 6.117121 4.814597 5.311216 7.068195 6.660216 5.977955 7.698998 2.184002 3.872689 7.099409 3.499788 6.930142 9.001615 1.102331 6.527170 4.629925 4.757565 5.662303 6.875266 7.933670 6.116596 6.769210 7.501259 8.104687 6.466047 2.520598 2.677950 4.677773 6.707963 6.073220 7.701146 8.893314 9.615588 9.678617 0.000000 4.948463 9.005104 2.762971 2.138084 6.348332 7.069424 3.410921 3.946113 4.630513 5.858841 6.322793 6.418621 7.457903 5.094284 7.239219 2.181888 4.604254 7.901593 2.748213 6.783951 8.637018 1.106706 5.295593 5.940272 5.636362 6.889204 6.411899 7.126945 5.207029 7.311109 8.376193 7.489571 7.327210 2.558000 3.579460 4.337152 6.768630 5.883500 7.648500 8.680145 9.338875 9.152148 1.802718 0.000000 6.710500 10.280235 3.680047 6.210149 2.565155 9.176645 6.543209 3.942217 1.020115 8.587725 9.057038 4.633478 9.435461 3.416943 5.810612 5.327808 7.114517 9.621465 4.067990 6.503932 7.000164 5.736624 2.068060 9.190386 8.435309 10.023248 5.173397 4.501935 3.611818 8.778360 10.435818 5.635595 9.222408 5.416578 7.082065 4.753890 6.936782 5.996340 7.422477 7.421355 7.865136 6.883146 6.719487 5.108580 0.000000 5.620853 9.058589 1.941229 4.598457 3.242682 7.896168 5.059838 2.811109 1.030217 7.176312 7.479889 4.095079 7.926804 2.586943 5.023588 3.955561 5.773890 8.290651 2.576677 5.349222 6.434649 4.344632 2.096004 7.802806 6.774735 8.419343 4.670846 4.379058 2.470136 7.278510 8.892593 4.861373 8.094098 4.338257 5.474086 3.792305 5.820802 4.633501 6.228362 6.864227 7.188326 6.589068 5.409428 3.917625 1.786079 0.000000 5.162348 8.254807 2.032038 1.000962 6.649596 6.678299 3.164232 3.933367 4.784573 5.440684 5.326317 6.114482 6.315460 4.804046 6.475220 2.637290 4.467735 7.142725 2.613134 5.797182 7.974253 1.977289 5.409300 5.783333 4.372978 5.924716 6.378893 6.942257 4.438468 5.992149 7.100222 6.507837 7.215819 3.658165 2.844479 4.552284 6.044607 4.728052 6.426038 8.216366 8.451480 8.600422 2.865903 2.326132 5.486463 3.811617 0.000000 0.2924289 0.1911662 0.1301360 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= 266 266 266 266 266 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 15256 LenP2D= 47194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.32D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1141.01203103948 -1140.79090200557 0.221129033911 -1141.44127658370 -0.650374578135 -1141.52875182762 -0.087475243919 -1141.62446842606 -0.095716598438 -1141.63238293670 -0.007914510644 -1141.63271708098 -0.000334144275 -1141.63278193594 -0.000064854959 -1141.63279425582 -0.000012319886 -1141.63289108415 -0.000096828328 -1141.63289373521 -0.000002651062 -1141.63289276695 0.000000968264 -1141.63289404236 -0.000001275406 -1141.63289411283 -0.000000070471 -1141.63289411445 -0.000000001623 -1141.63289411450 -0.000000000049 -1141.63289411454 -0.000000000040 -1141.63289411 17 1.137901733284e+03 -6.832384233743e+03 2.471417799453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 498073600 MDV= 497913971 LenX= 497913971 LenY= 497836246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67713663e+00 6.83286563e-01 1.91417469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026676566 -0.039452095 -0.026398775 -0.026911875 -0.050499329 -0.002612031 -0.007646465 0.004515881 0.053198576 -0.016879915 0.023972828 0.008269341 0.017171068 0.034492723 -0.031175130 -0.026127531 -0.009257770 0.009240038 -0.011861368 -0.000299989 -0.010599050 -0.020044783 0.005597557 0.000137267 0.007240818 -0.002660492 0.007312498 -0.012210821 0.002212414 -0.015236039 -0.003772744 0.010110737 0.023357152 0.000921324 -0.008065984 0.003250244 0.002867208 0.009513425 0.004965484 0.003736940 -0.000966316 -0.001962615 -0.000064614 0.000684147 -0.009127555 -0.002619196 -0.007501347 -0.009472638 0.013285229 0.048420000 0.016170150 0.014770364 0.026407255 -0.007363907 0.026202016 -0.017107967 -0.051988229 -0.004927728 -0.000164575 0.005595796 0.003120827 -0.001564435 0.003538461 0.005983252 -0.002686537 -0.008614559 -0.007646080 -0.022386225 0.038962514 -0.000978777 0.010138968 -0.001315698 0.005208328 0.003949850 -0.001623629 -0.003576976 0.003478374 0.000895537 0.000927864 0.002221140 -0.006558190 0.005706411 0.000415300 0.002823825 -0.004655871 -0.001634319 0.003860936 0.004750793 -0.004641697 0.003317414 -0.000773584 -0.004684095 0.004551525 -0.000705219 -0.000837745 0.008679393 0.002057643 -0.003460246 -0.001995102 -0.000045979 -0.004667250 -0.005266910 0.000954201 0.005158172 0.004420756 0.000063028 -0.001147620 -0.003643308 -0.000050177 0.002521768 -0.006619796 -0.005100741 0.004925434 -0.000124103 -0.002829796 -0.005755186 -0.001024660 0.000821259 0.001408696 -0.006980057 -0.003305217 -0.005363569 -0.000305968 0.007702100 -0.002126748 0.001987751 -0.004779684 0.001803277 -0.001968381 0.008451550 -0.005921712 -0.008184609 0.004316416 0.004490648 -0.001416315 -0.004096032 -0.002062513 0.000833153 0.008675971 -0.001522834 0.016209443 0.053198576 0.013818751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1141.68003764551 -1141.68006531935 -0.000027673834 -1141.68006524148 0.000000077864 -1141.68006548401 -0.000000242524 -1141.68006551473 -0.000000030719 -1141.68006553155 -0.000000016822 -1141.68006553182 -0.000000000276 -1141.68006553187 -0.000000000042 -1141.68006553187 -0.000000000010 -1141.68006553 9 1.136322191085e+03 -6.886632223278e+03 2.499034239449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 498073600 MDV= 497913971 LenX= 497913971 LenY= 497836246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773449 -18.772375 -18.771465 -18.738428 -18.738219 -14.064043 -14.053148 -14.034590 -14.016134 -10.034150 -10.030619 -10.007381 -10.006656 -9.982992 -9.982793 -9.971979 -9.961095 -9.938470 -9.921593 -9.906400 -9.897112 -9.884031 -9.878164 -0.987456 -0.977345 -0.952044 -0.949202 -0.942733 -0.881911 -0.873191 -0.870237 -0.825291 -0.746409 -0.735294 -0.723475 -0.689253 -0.680655 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0.300327 0.310971 0.313142 0.317022 0.324506 0.334428 0.335030 0.345457 0.347391 0.351789 0.357182 0.361372 0.366191 0.370287 0.374954 0.382704 0.393131 0.396260 0.405186 0.411857 0.416444 0.418089 0.437973 0.438692 0.451891 0.455807 0.459956 0.469575 0.472091 0.475621 0.481231 0.487099 0.497677 0.502320 0.510249 0.528511 0.539418 0.545852 0.548528 0.583229 0.594669 0.603608 0.610428 0.620484 0.649026 0.661886 0.674181 0.695237 0.699540 0.722150 0.733888 0.743807 0.755930 0.762707 0.778200 0.786195 0.792217 0.804755 0.810947 0.828604 0.837868 0.846514 0.858344 0.871712 0.874708 0.888033 0.895812 0.899196 0.911733 0.915666 0.934255 0.948186 0.960093 0.968072 0.983907 0.991818 0.995574 1.007497 1.019687 1.034961 1.039775 1.054522 1.066950 1.075277 1.080052 1.098905 1.105852 1.126811 1.134573 1.149775 1.159446 1.182391 1.187508 1.192428 1.207857 1.217330 1.223779 1.252569 1.271969 1.304077 1.327753 1.342062 1.363407 1.411794 1.423302 1.442680 1.487250 1.563097 1.653854 1.673907 1.685628 1.695032 1.729063 22.347124 22.404091 22.430191 22.449792 22.514355 22.519945 22.545025 22.591316 22.600733 22.611560 22.637657 22.647592 22.667875 22.686472 31.448989 31.459522 31.478310 31.522444 41.477888 41.528425 41.545563 41.549414 41.557830 29.118741 29.118014 29.117479 29.117531 29.117649 22.044566 22.044000 22.045342 22.045307 15.957172 15.957131 15.958241 15.958124 15.958253 15.956824 15.958723 15.958053 15.957743 15.955924 15.959905 15.956475 15.956688 15.956909 2.322762 2.456480 2.464462 2.495992 2.532905 2.196445 2.069046 2.113633 2.128002 1.536918 1.506631 1.570179 1.583160 1.665557 1.474145 1.442389 1.566415 1.578767 1.534167 1.634104 1.455064 1.584005 1.472768 1.357389 1.397033 1.431126 1.234250 1.554547 1.374910 1.351001 1.627542 1.309004 1.397988 1.450026 1.396308 1.764715 1.620701 1.601027 1.281811 1.453904 1.496946 1.651435 1.353967 1.810674 1.891118 2.093525 1.363010 1.484024 1.227293 1.210375 1.253645 1.461323 2.050033 1.401475 1.334318 1.125483 2.102637 2.081934 2.233209 2.331900 2.285944 2.035183 2.057165 2.340003 2.322402 2.135196 2.103451 2.179978 2.117426 1.646141 1.347189 1.437283 1.631985 1.283256 1.172825 1.357746 1.328365 1.425068 1.350901 1.375251 1.555898 1.430570 1.753447 1.405854 1.369481 1.462566 1.148020 1.295873 1.536796 1.519508 1.560111 1.559931 1.310464 1.509192 1.355936 1.411864 1.303193 1.441231 1.733692 1.784924 1.967097 1.409742 1.631126 1.309607 1.419396 1.532148 1.731741 1.440114 1.571883 1.452997 1.555641 1.551928 1.786365 1.665619 1.415445 1.524174 1.699027 1.718128 1.765429 1.578871 1.829111 1.757365 1.694841 2.177614 1.713050 2.052797 2.256926 1.799792 1.749571 1.880258 1.858279 2.603270 2.030611 2.265647 1.939013 1.915531 1.924992 1.810935 1.750450 2.096675 1.887422 1.836960 2.714549 2.724671 2.138739 2.540085 2.599703 2.468723 2.466543 2.322264 2.123256 2.192382 2.880574 2.814894 2.615964 2.383570 1.981690 2.129926 2.312941 2.107610 2.341199 2.452517 2.147587 2.263663 2.202137 2.250669 2.302688 2.274936 2.331755 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13249 0.85922 0.96536 0.87791 1.17557 1.15392 1.05544 0.36650 0.40498 0.32473 1.13252 0.85918 0.97509 0.85047 1.03529 1.04325 1.29955 0.37673 0.22956 0.43836 1.13247 0.85929 0.95960 0.88669 1.15247 1.20010 1.03745 0.40344 0.43521 0.29536 1.13235 0.85950 0.94419 0.91220 1.16819 1.29835 0.97164 0.40509 0.50830 0.25637 1.13252 0.85919 0.97457 0.85155 1.16225 1.17726 1.03726 0.34067 0.39313 0.32254 1.15918 0.83116 0.82909 0.69106 1.17272 0.94227 0.99493 0.46743 0.06471 0.19494 1.15916 0.83109 0.82465 0.71670 1.00176 1.04717 1.06358 0.21491 0.23231 0.26595 1.15921 0.83098 0.83011 0.73656 1.03903 1.00679 1.05348 0.29376 0.16559 0.25648 1.15915 0.83124 0.82731 0.74116 1.02802 1.01539 1.09523 0.27102 0.26030 0.39654 1.17434 0.81407 0.72725 0.63357 0.88913 0.82691 0.88487 0.11115 0.05598 0.09038 1.17428 0.81426 0.72407 0.63782 0.93452 0.88377 0.84440 0.22852 0.11037 0.10042 1.17427 0.81416 0.72054 0.66950 0.94351 0.84183 0.88528 0.21815 0.08889 0.14140 1.17423 0.81423 0.72526 0.65307 0.94554 0.84859 0.89503 0.24180 0.06580 0.15581 1.17435 0.81404 0.73170 0.61228 0.80528 0.85589 0.93612 0.02312 0.05168 0.15294 1.17436 0.81415 0.72467 0.54705 0.86356 0.85543 0.88085 0.04644 0.02501 0.11739 1.17431 0.81402 0.72922 0.62267 0.78280 0.87429 0.95579 0.02638 0.05498 0.21887 1.17457 0.81407 0.79310 0.25442 0.88347 0.80538 0.78550 0.04087 0.10001 0.09635 1.17461 0.81416 0.79486 0.23326 0.72632 0.86003 0.87876 0.17042 0.04579 0.15323 1.17455 0.81409 0.78874 0.23996 0.83002 0.84005 0.80854 0.08494 0.07499 0.05026 1.17425 0.81430 0.72358 0.70685 0.87671 0.90993 0.91805 0.13739 0.19964 0.23563 1.17426 0.81430 0.72487 0.69905 0.92067 0.87076 0.91042 0.22879 0.14902 0.21316 1.17439 0.81418 0.73842 0.65804 0.97166 0.89097 0.72787 0.25590 0.11014 0.05949 1.17461 0.81408 0.79196 0.23534 0.87211 0.81718 0.76982 0.12398 0.09277 0.11282 0.51227 0.21834 0.51531 0.26836 0.51436 0.23738 0.51201 0.28108 0.50638 0.22942 0.51015 0.21872 0.50916 0.22680 0.50915 0.22870 0.51653 0.28475 0.48554 0.17387 0.50732 0.21100 0.48113 0.17427 0.46949 0.16001 0.51013 0.26065 0.51448 0.27324 0.51062 0.27679 0.50926 0.27724 0.51080 0.27384 0.51109 0.27230 0.51487 0.24973 0.51187 0.26583 0.48953 0.18440 0.47085 0.15492 0.46646 0.15288 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.316120 -0.239990 -0.362075 -0.456180 -0.250943 -0.347491 -0.357284 -0.371996 -0.625363 -0.207648 -0.452440 -0.497523 -0.519346 -0.157407 -0.048903 -0.253328 0.252269 0.148560 0.293870 -0.696331 -0.705311 -0.401068 0.195341 0.269393 0.216322 0.248263 0.206911 0.264193 0.271130 0.264040 0.262149 0.198718 0.340591 0.281682 0.344594 0.370492 0.229228 0.212272 0.212597 0.213501 0.215354 0.216610 0.235401 0.222296 0.326076 0.374237 0.380658 0.00000 -9.01293961e-01 2.01637923e+00 6.12010478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2909 5.1251 1.5556 5.8254 -149.8842 -152.3765 -141.5633 -5.8359 6.0551 -14.0919 -1.9429 -4.4352 6.3781 -5.8359 6.0551 -14.0919 -225.7363 103.9861 65.0671 48.4439 126.9127 88.0277 -69.4026 4.4265 0.1976 10.7492 -6390.8241 -4466.6919 -781.1724 -65.7937 249.6474 -414.1937 -347.6277 56.0763 -126.3707 -1786.2906 -1189.4262 -840.5664 -135.2459 -21.9306 -51.0587 0 -1141.6800655 4.785E-9 3.835E-5 -1.4444929,-3.2974594,4.7419523,-4.3388684,4.5018306,-10.4769749 C01 [X(C14H24N4O5)] -0.901294 2.0163792 0.6120105 @ 0.000004227 -0.000046435 0.000011399 -0.000049897 0.000032820 0.000004223 0.000014265 0.000043808 0.000048875 0.000044153 -0.000007246 0.000004131 -0.000075358 0.000065352 0.000076807 -0.000057638 0.000039519 -0.000033078 0.000016725 0.000000994 0.000027562 -0.000144841 0.000126851 -0.000018232 -0.000029445 0.000004910 -0.000016436 0.000014805 -0.000020879 0.000059787 0.000029559 -0.000011678 -0.000028207 0.000000641 0.000065519 0.000076314 -0.000062423 0.000008354 0.000002606 0.000064500 -0.000140544 0.000047653 -0.000019285 -0.000003303 0.000001522 -0.000017034 -0.000008218 0.000005989 -0.000066568 0.000058687 -0.000078788 0.000152529 -0.000054234 0.000027801 0.000047753 -0.000057216 -0.000084545 0.000000136 0.000003603 -0.000008300 -0.000007841 -0.000001678 0.000005818 -0.000018707 -0.000007149 0.000010955 0.000111958 -0.000068179 -0.000070417 0.000025465 0.000003681 -0.000022559 -0.000027179 0.000000085 0.000008638 -0.000007905 -0.000015362 -0.000005052 0.000027209 -0.000009482 -0.000019497 -0.000009156 -0.000000578 -0.000023307 0.000000017 0.000020652 -0.000010826 0.000005128 -0.000005040 -0.000014026 0.000003132 0.000009121 0.000017611 0.000010744 0.000013437 -0.000001214 0.000007690 -0.000005902 -0.000009324 0.000002057 0.000002987 -0.000001597 0.000004127 -0.000003972 -0.000001363 0.000033157 -0.000031309 0.000004974 0.000002159 0.000000436 0.000005274 -0.000005860 0.000002504 0.000002476 0.000006514 -0.000002377 -0.000003305 0.000003466 -0.000002728 0.000007545 0.000002692 0.000002369 0.000002771 0.000002016 -0.000003063 0.000002179 0.000007014 0.000002071 -0.000005977 -0.000003930 -0.000007399 -0.000007674 0.000004036 0.000002280 0.000003218 -0.000012721 -0.000000209 0.000007076 -0.000032087 0.000004140 -0.000009481 304.1735999999998 AuxInfo=1/0/N:20,21,11,13,12,22,15,10,14,16,18,23,17,19,9,6,8,7,4,2,5,1,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:47O1O1O1OO1NNNNCCCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;;s11;s8s12;s12;s7;s1s7s10;s2s6s13;s3s8s16;s15;s15;s4s16;s5s9s14;s10;s11;s11;s12;s12;s14;s13;s13;s15;s6;s16;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000173203 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H24N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.1735999999998 0 1 AuxInfo=1/0/N:20,21,11,13,12,22,15,10,14,16,18,23,17,19,9,6,8,7,4,2,5,1,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:47O1O1O1OO1NNNNCCCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;;s11;s8s12;s12;s7;s1s7s10;s2s6s13;s3s8s16;s15;s15;s4s16;s5s9s14;s10;s11;s11;s12;s12;s14;s13;s13;s15;s6;s16;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5877.inp" -scrdir="/scratch/" chk=000173203-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 000173203 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000068 0.090635 0.024994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.068613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2109.5956951043 278 648 278 88 88 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:20,21,11,13,12,22,15,10,14,16,18,23,17,19,9,6,8,7,4,2,5,1,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:47O1O1O1OO1NNNNCCCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;;s11;s8s12;s12;s7;s1s7s10;s2s6s13;s3s8s16;s15;s15;s4s16;s5s9s14;s10;s11;s11;s12;s12;s14;s13;s13;s15;s6;s16;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612226 0.000000 4.562229 7.918593 0.000000 4.996435 8.152572 2.792341 0.000000 5.877005 8.952165 4.635494 7.271081 0.000000 2.778698 2.358903 6.561147 6.389191 8.201688 0.000000 2.314798 5.667499 3.392555 2.812938 6.565845 3.717255 0.000000 2.898146 6.486220 2.336154 4.320969 3.483181 5.234621 3.101922 0.000000 5.840916 9.299639 2.850154 5.517854 2.327402 8.224614 5.661742 3.000983 0.000000 2.467782 3.613487 5.629987 5.046359 8.016629 1.462196 2.490887 4.721090 7.645385 0.000000 3.739142 3.680313 5.790503 4.998243 8.660277 2.377485 3.068190 5.333706 8.075127 1.572666 0.000000 4.126082 6.203846 4.359657 6.625050 2.858632 5.819519 5.141675 2.499435 3.806886 5.898118 6.407419 0.000000 4.234898 2.508648 6.436884 6.176342 8.713100 2.360583 4.167316 5.695624 8.422280 2.478754 1.549027 6.147574 0.000000 4.076648 6.931963 2.911930 5.401103 2.496694 6.133594 4.452713 1.486100 2.470015 5.833204 6.273750 1.545103 6.335486 0.000000 4.575421 5.406909 4.965513 6.997262 4.234747 5.533718 5.450409 3.440328 4.927858 5.769977 5.970354 1.551450 5.387903 2.606637 0.000000 2.829547 6.862227 2.477648 2.460070 5.670390 4.966823 1.476972 2.463389 4.542709 3.878649 4.523496 4.890749 5.520763 3.885041 5.559034 0.000000 1.278473 4.516776 4.341273 4.180060 6.632561 2.480292 1.371005 3.292358 6.201904 1.549905 2.660882 4.818770 3.494216 4.546495 5.026567 2.489777 0.000000 3.778583 1.258144 6.984608 6.975939 8.555763 1.392752 4.518459 5.743490 8.630338 2.412851 2.456167 5.920318 1.539026 6.385881 5.270164 5.797570 3.435313 0.000000 3.316239 7.020842 1.290518 3.004162 4.410967 5.525558 2.499407 1.359583 3.174926 4.667415 5.109315 3.763635 5.769885 2.513912 4.491362 1.552538 3.250003 6.093821 0.000000 3.824801 4.232870 4.702020 6.187498 5.315511 4.288173 4.449645 3.375539 5.522563 4.463334 4.481460 2.580851 3.863232 3.147747 1.547303 4.918191 3.965221 3.919160 4.139631 0.000000 5.363767 5.309400 6.478386 8.441527 5.035162 5.933278 6.635015 4.750496 6.201841 6.509465 6.780889 2.535857 5.944939 3.945134 1.546690 6.852112 5.966390 5.527265 5.907441 2.541911 0.000000 4.278291 8.103816 2.786762 1.467026 6.659275 6.136507 2.446211 3.762431 5.099159 4.857975 5.264337 6.239285 6.464062 5.042791 6.885094 1.541698 3.722097 6.957263 2.536949 6.218735 8.258703 0.000000 5.223661 8.432096 3.385180 6.066862 1.264869 7.545924 5.555651 2.512712 1.377490 7.193403 7.724279 2.578507 7.882551 1.571701 3.862039 4.639891 5.791087 7.899655 3.267530 4.672460 4.993226 5.563820 0.000000 3.005833 4.367466 6.204280 5.214939 8.744923 2.125269 2.842178 5.423326 8.293642 1.109258 2.210707 6.813422 3.340603 6.662776 6.809907 4.161030 2.133976 3.228482 5.233774 5.548630 7.542753 4.923966 7.924273 0.000000 3.931101 4.542059 4.999633 4.104631 8.300861 3.282084 2.670043 4.940096 7.462811 2.243020 1.102656 6.223953 2.215022 5.862202 5.828166 4.021655 2.756156 3.350159 4.506474 4.374834 6.843402 4.591248 7.264729 2.852459 0.000000 4.592801 4.185064 6.652955 5.464192 9.717242 2.946888 3.791384 6.342921 9.056875 2.193724 1.102659 7.503343 2.190985 7.341847 7.061868 5.257045 3.479736 3.041550 6.014057 5.561341 7.828099 5.792988 8.765676 2.332210 1.778763 0.000000 3.433974 5.746482 4.751285 6.740605 3.296630 5.218085 4.887590 2.539691 4.377438 5.415322 6.161850 1.109594 5.951255 2.187086 2.184459 4.714297 4.344214 5.485541 3.883983 2.841446 2.778983 6.174707 3.143735 6.260447 6.136026 7.226762 0.000000 5.088535 7.093022 5.058838 7.510092 2.317751 6.831342 6.170659 3.332030 3.852973 6.970849 7.508312 1.105229 7.201781 2.151555 2.187748 5.782560 5.868009 6.915900 4.583695 3.528853 2.723416 7.076633 2.514536 7.866341 7.324108 8.604125 1.764037 0.000000 4.645970 7.067417 2.629828 5.164505 3.200921 6.404279 4.591148 2.096219 2.638014 6.015656 6.177038 2.193188 6.193639 1.109585 2.641727 4.133750 4.850598 6.487937 2.653766 3.022668 4.132707 5.111274 2.162882 6.899288 5.627378 7.235073 3.043838 2.780329 0.000000 4.303893 2.874740 5.905711 6.028938 8.041938 3.018709 4.211610 5.209048 7.758336 3.088982 2.222490 5.438953 1.104849 5.640148 4.533563 5.402657 3.673363 2.150662 5.354511 2.998221 5.169066 6.394819 7.204439 4.092363 2.427289 3.058948 5.410842 6.468749 5.382033 0.000000 5.311241 2.807601 7.368491 6.939817 9.735953 3.178066 5.136439 6.759657 9.419181 3.370365 2.229114 7.124769 1.101485 7.343763 6.235948 6.520738 4.534201 2.177602 6.785727 4.721267 6.688984 7.354898 8.900080 4.050017 2.856773 2.398321 6.969761 8.155892 7.125325 1.779127 0.000000 5.464183 6.217662 4.968463 7.154264 4.303977 6.415626 6.002266 3.897106 4.794163 6.531115 6.536632 2.162783 5.951025 2.810362 1.111900 6.021520 5.778770 6.057186 4.780505 2.168259 2.165211 7.203393 3.880149 7.584853 6.247259 7.617084 3.083535 2.512981 2.464185 4.982149 6.720975 0.000000 2.654923 2.665174 6.920267 6.927186 8.064734 1.021322 4.143461 5.327856 8.312518 2.176491 3.361611 5.776974 3.328239 6.219044 5.654230 5.212971 2.794551 2.110815 5.779412 4.614920 5.900662 6.474194 7.539155 2.596287 4.211185 3.895046 5.015149 6.711512 6.652308 3.884805 4.120586 6.635986 0.000000 2.567130 7.027309 3.254286 3.423940 5.540150 5.030303 2.099160 2.634143 4.720298 4.097293 5.062394 4.953963 6.023946 4.095751 5.824533 1.106740 2.640064 6.032782 2.174368 5.327448 6.981778 2.195555 4.686183 4.253984 4.761840 5.771753 4.572195 5.765150 4.606185 5.992446 7.061958 6.416221 5.061549 0.000000 3.248267 5.921658 3.625981 2.362561 7.317953 4.066091 1.026075 3.862393 6.201267 2.693832 2.773362 5.861927 4.044637 5.106666 5.997765 2.124643 2.113693 4.707471 3.052592 4.865256 7.227006 2.506105 6.228893 2.958880 2.121920 3.339758 5.723876 6.908966 5.046621 4.127356 4.880151 6.435383 4.674625 2.941590 0.000000 2.019538 5.875569 3.231990 4.748584 3.929347 4.521063 2.918198 1.035462 3.877567 4.152732 5.015348 2.610654 5.360731 2.180276 3.539246 2.539125 2.723068 5.167373 2.046883 3.355145 4.626422 4.026044 3.205982 4.819282 4.828290 6.008350 2.203980 3.491795 2.939631 5.018323 6.456257 4.248835 4.475142 2.398679 3.835337 0.000000 3.042579 3.446122 5.059097 6.275398 5.618361 3.352721 4.108790 3.416554 5.962557 3.728443 4.029077 2.851089 3.434164 3.535000 2.194078 4.724441 3.322000 3.129412 4.242815 1.106885 2.807679 6.132487 5.048317 4.790089 4.159300 5.092102 2.663209 3.840659 3.697045 2.830481 4.379421 3.095272 3.563240 4.969652 4.641717 3.061643 0.000000 3.662482 4.765471 3.747732 5.156873 5.244741 4.393378 3.721832 2.848693 4.984180 4.198200 4.091345 2.852899 3.792760 2.829442 2.211959 4.135772 3.554196 4.176610 3.312271 1.106933 3.518605 5.309128 4.375971 5.244205 3.738211 5.174434 3.221204 3.870077 2.487426 2.922392 4.688180 2.527579 4.851316 4.719636 4.032115 3.055175 1.792879 0.000000 4.682842 3.985668 5.517022 6.814586 6.262199 4.551725 5.166788 4.435219 6.446752 4.850007 4.570921 3.537238 3.643445 4.148673 2.194576 5.801696 4.664194 3.843424 5.076655 1.106137 2.771533 7.018353 5.639070 5.959221 4.512398 5.577374 3.847078 4.363246 3.850435 2.655654 4.297093 2.513307 4.993306 6.290901 5.424322 4.435521 1.788613 1.790082 0.000000 4.886071 4.740978 6.791306 8.569772 5.348491 5.348321 6.473486 4.819926 6.618804 6.089845 6.555060 2.813028 5.733079 4.284830 2.196910 6.770732 5.618497 5.047207 6.030046 2.811547 1.106889 8.253550 5.358979 7.064195 6.774288 7.566988 2.598657 3.094744 4.678611 5.129600 6.507579 3.095319 5.163517 6.763623 7.144308 4.457852 2.623512 3.839397 3.141618 0.000000 6.011480 5.119425 7.100066 8.920342 6.027813 6.132511 7.143831 5.560056 7.042293 6.787780 6.849015 3.508416 5.812986 4.787575 2.201034 7.518902 6.459272 5.480343 6.605435 2.781741 1.105399 8.884334 5.911483 7.856714 6.941587 7.848021 3.803890 3.743267 4.778718 4.987516 6.404972 2.517895 6.205706 7.748308 7.623388 5.466376 3.147220 3.799168 2.552025 1.784684 0.000000 6.142085 6.359391 6.942712 9.130357 4.731946 6.947940 7.453231 5.224464 6.201496 7.503470 7.834637 2.771305 7.042960 4.204817 2.204490 7.500537 6.844106 6.606208 6.442574 3.514069 1.105780 8.888353 4.938764 8.512922 7.855421 8.893996 3.114886 2.495011 4.451868 6.255021 7.792686 2.518307 6.842130 7.568122 8.089559 5.171579 3.830342 4.382779 3.787447 1.789318 1.790023 0.000000 4.509199 8.284921 3.881033 2.063725 7.564640 6.154905 2.706420 4.607415 6.117120 4.814597 5.311216 7.068195 6.660216 5.977955 7.698998 2.184001 3.872690 7.099410 3.499788 6.930142 9.001615 1.102331 6.527170 4.629925 4.757566 5.662304 6.875266 7.933670 6.116596 6.769210 7.501258 8.104687 6.466047 2.520598 2.677950 4.677773 6.707963 6.073220 7.701146 8.893315 9.615589 9.678617 0.000000 4.948464 9.005105 2.762971 2.138085 6.348331 7.069425 3.410921 3.946114 4.630513 5.858842 6.322794 6.418622 7.457904 5.094284 7.239220 2.181888 4.604254 7.901594 2.748214 6.783951 8.637018 1.106706 5.295593 5.940272 5.636363 6.889205 6.411899 7.126945 5.207029 7.311110 8.376194 7.489572 7.327210 2.558000 3.579460 4.337152 6.768631 5.883500 7.648500 8.680146 9.338875 9.152149 1.802718 0.000000 6.710500 10.280235 3.680047 6.210150 2.565155 9.176645 6.543209 3.942217 1.020116 8.587725 9.057038 4.633478 9.435461 3.416943 5.810612 5.327808 7.114517 9.621465 4.067990 6.503932 7.000164 5.736624 2.068059 9.190385 8.435309 10.023248 5.173397 4.501935 3.611818 8.778359 10.435817 5.635595 9.222408 5.416578 7.082065 4.753891 6.936783 5.996340 7.422477 7.421355 7.865136 6.883146 6.719487 5.108580 0.000000 5.620853 9.058589 1.941229 4.598457 3.242682 7.896168 5.059838 2.811108 1.030217 7.176313 7.479889 4.095079 7.926804 2.586942 5.023587 3.955561 5.773890 8.290651 2.576677 5.349222 6.434649 4.344632 2.096004 7.802805 6.774735 8.419343 4.670845 4.379057 2.470136 7.278509 8.892592 4.861373 8.094097 4.338256 5.474086 3.792305 5.820802 4.633501 6.228361 6.864227 7.188326 6.589067 5.409428 3.917625 1.786079 0.000000 5.162348 8.254807 2.032038 1.000962 6.649595 6.678299 3.164233 3.933367 4.784573 5.440685 5.326317 6.114483 6.315460 4.804046 6.475220 2.637290 4.467735 7.142725 2.613135 5.797182 7.974254 1.977288 5.409300 5.783332 4.372978 5.924717 6.378893 6.942257 4.438467 5.992148 7.100222 6.507837 7.215819 3.658165 2.844479 4.552284 6.044608 4.728052 6.426038 8.216366 8.451481 8.600423 2.865903 2.326132 5.486463 3.811618 0.000000 C14H24N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:20,21,11,13,12,22,15,10,14,16,18,23,17,19,9,6,8,7,4,2,5,1,3/E:(1,2)/CRV:11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1/rA:47O1O1O1OO1NNNNCCCCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s10;;s11;s8s12;s12;s7;s1s7s10;s2s6s13;s3s8s16;s15;s15;s4s16;s5s9s14;s10;s11;s11;s12;s12;s14;s13;s13;s15;s6;s16;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2924289 0.1911662 0.1301359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 15256 LenP2D= 47194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.32D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 269 269 269 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1141.08337943080 -1140.56004527475 0.523334156050 -1141.35370653327 -0.793661258526 -1141.46771126742 -0.114004734148 -1141.64833086686 -0.180619599437 -1141.67499410946 -0.026663242601 -1141.67941998705 -0.004425877596 -1141.67993696767 -0.000516980615 -1141.68001796970 -0.000081002026 -1141.68003249920 -0.000014529502 -1141.68009293185 -0.000060432651 -1141.68009519554 -0.000002263690 -1141.68009410928 0.000001086256 -1141.68009570313 -0.000001593842 -1141.68009580060 -0.000000097472 -1141.68009580234 -0.000000001745 -1141.68009580243 -0.000000000089 -1141.68009580249 -0.000000000055 -1141.68009580252 -0.000000000035 -1141.68009580 19 1.136322027492e+03 -6.886631832878e+03 2.499034014480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 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= 770000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.00D+02 5.59D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.72D+02 2.47D+00. 141 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.93D-01 3.23D-02. 141 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.48D-04 8.16D-04. 84 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.17D-08 8.03D-06. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 6.57D-13 7.80D-08. 1 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.25D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 652 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.590 8.526 214.621 3.965 -11.484 151.124 297.407 14.816 379.332 -0.562 -61.479 303.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8347.400S 2017-09-24T02:56:03.000+02:00 -18.77344 -18.77238 -18.77146 -18.73844 -18.73822 -14.06405 -14.05315 -14.03462 -14.01613 -10.03416 -10.03062 -10.00740 -10.00665 -9.98300 -9.98279 -9.97198 -9.96109 -9.93847 -9.92160 -9.90639 -9.89711 -9.88403 -9.87816 -0.98746 -0.97735 -0.95205 -0.94920 -0.94273 -0.88191 -0.87320 -0.87024 -0.82529 -0.74641 -0.73530 -0.72348 -0.68925 -0.68066 -0.61743 -0.61191 -0.59893 -0.59364 -0.57049 -0.55989 -0.54789 -0.53134 -0.51979 -0.50331 -0.49508 -0.48346 -0.47599 -0.46879 -0.45767 -0.44400 -0.43346 -0.42752 -0.40751 -0.40290 -0.40002 -0.39823 -0.39268 -0.38464 -0.38132 -0.37798 -0.37503 -0.37108 -0.36555 -0.36133 -0.34775 -0.34557 -0.34339 -0.33854 -0.33502 -0.32903 -0.31715 -0.31170 -0.30394 -0.29089 -0.28384 -0.28069 -0.27063 -0.25471 -0.24897 -0.24411 -0.23181 -0.23000 -0.22723 -0.20639 -0.20452 -0.06847 -0.06030 -0.03016 -0.02687 0.02665 0.03629 0.05317 0.06386 0.07216 0.07707 0.07946 0.08150 0.08600 0.09045 0.09483 0.09926 0.10439 0.11297 0.11646 0.12560 0.12569 0.13264 0.13674 0.13927 0.14199 0.14752 0.15338 0.15703 0.16143 0.16441 0.16931 0.17385 0.17691 0.18086 0.18782 0.19144 0.19974 0.20440 0.20613 0.21320 0.21885 0.22808 0.23252 0.23896 0.24834 0.24946 0.25329 0.25743 0.27131 0.27185 0.27871 0.28835 0.29607 0.29789 0.30033 0.31096 0.31315 0.31702 0.32449 0.33443 0.33503 0.34545 0.34738 0.35177 0.35718 0.36138 0.36619 0.37029 0.37494 0.38270 0.39311 0.39627 0.40516 0.41186 0.41644 0.41809 0.43797 0.43867 0.45188 0.45580 0.45997 0.46958 0.47209 0.47563 0.48122 0.48707 0.49766 0.50231 0.51024 0.52850 0.53940 0.54584 0.54854 0.58325 0.59468 0.60360 0.61044 0.62048 0.64903 0.66188 0.67416 0.69524 0.69953 0.72217 0.73385 0.74379 0.75594 0.76271 0.77820 0.78619 0.79221 0.80476 0.81094 0.82861 0.83785 0.84653 0.85834 0.87172 0.87470 0.88803 0.89581 0.89920 0.91173 0.91566 0.93425 0.94820 0.96009 0.96807 0.98390 0.99182 0.99558 1.00750 1.01969 1.03496 1.03978 1.05453 1.06696 1.07528 1.08005 1.09890 1.10585 1.12681 1.13457 1.14977 1.15945 1.18239 1.18751 1.19242 1.20785 1.21732 1.22377 1.25256 1.27197 1.30407 1.32777 1.34206 1.36340 1.41180 1.42331 1.44267 1.48724 1.56309 1.65384 1.67390 1.68562 1.69502 1.72905 22.34712 22.40409 22.43018 22.44979 22.51436 22.51995 22.54502 22.59132 22.60073 22.61156 22.63765 22.64760 22.66788 22.68648 31.44898 31.45950 31.47830 31.52244 41.47789 41.52842 41.54557 41.54942 41.55782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.316088 -0.239972 -0.362057 -0.456191 -0.250976 -0.347496 -0.357141 -0.372092 -0.625401 -0.207731 -0.452276 -0.497577 -0.519446 -0.157112 -0.048725 -0.253190 0.252020 0.148561 0.293767 -0.696408 -0.705356 -0.401095 0.195317 0.269404 0.216308 0.248232 0.206913 0.264159 0.271087 0.264072 0.262166 0.198681 0.340612 0.281658 0.344601 0.370493 0.229249 0.212284 0.212601 0.213489 0.215357 0.216606 0.235408 0.222299 0.326082 0.374235 0.380671 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 O O O O O N N N N C C C C C C C C C C C C C C -0.316088 -0.239972 -0.362057 -0.075520 -0.250976 -0.006885 -0.012540 -0.001599 0.074916 0.061674 0.012263 -0.026504 0.006791 0.113975 0.149956 0.028468 0.252020 0.148561 0.293767 -0.042274 -0.059905 0.056612 0.195317 0.00000 3.08061717e-01 -2.23150044e+00 4.21878146e-01 2.05590456e+02 8.52641043e+00 2.14621391e+02 3.96515820e+00 -1.14843895e+01 1.51124436e+02 -6.2344 0.0007 0.0008 0.0010 7.4218 8.5351 21.4395 25.5516 40.9792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2611 25.4635 40.9736 42.3984 60.4396 64.3751 67.0289 77.1553 89.6094 93.6863 111.4269 117.6670 131.1419 173.8600 185.7817 203.1331 218.7327 233.4178 243.6436 258.4558 264.7507 276.1278 303.7492 333.8368 339.5507 350.8877 389.6763 404.2487 409.8129 425.7858 467.7871 499.7049 513.3831 541.0236 557.4657 587.9556 612.3901 618.1398 637.9024 643.8884 663.4147 698.1433 706.2766 719.7863 759.0441 778.7449 781.2758 791.0454 808.1144 823.1775 850.5397 856.2230 872.9748 881.6293 902.8560 921.5679 925.2181 950.5102 959.2677 963.7532 965.3517 1004.5287 1014.6773 1039.8912 1059.3980 1086.3676 1091.7521 1105.1589 1120.9786 1138.1371 1153.1900 1154.7836 1182.7841 1188.2748 1193.5581 1214.0109 1228.9622 1238.1190 1246.5993 1260.2326 1265.2702 1281.1888 1294.3301 1296.7421 1312.4671 1320.8031 1328.2336 1333.3082 1335.6230 1345.6092 1348.7104 1350.8829 1380.7439 1386.9890 1392.1090 1399.0954 1453.8531 1459.7736 1464.6715 1470.1632 1473.5011 1476.1274 1477.8413 1483.8245 1488.5695 1531.7909 1561.4893 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