Gaussian 09 GINC-KIMIK2031 CBGUSER 000037867 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.1954999999998 0 1 AuxInfo=1/0/N:19,11,12,22,21,17,16,15,10,18,23,13,14,20,8,9,6,7,4,3,5,1,2/E:(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,22.1,23.1/rA:42O1O1N2NNNN2NNCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s11;s3s6s12;s1s4s10;s4;s5s15;s15;s5s17;s5;s2s7s18;s7;s21;s8s9s22;s10;s11;s11;s12;s12;s4;s16;s17;s6;s6;s19;s19;s19;s21;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12169.inp" -scrdir="/scratch/" chk=000037867.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037867 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 17 17 18 19 19 19 21 21 22 22 14 20 10 13 14 15 29 16 18 19 13 32 33 20 21 23 39 40 23 41 42 11 14 24 12 25 26 13 27 28 16 17 30 18 31 20 34 35 36 22 37 23 38 1.2267 1.2511 1.4751 1.3027 1.3886 1.4001 1.0176 1.3705 1.3704 1.4465 1.3665 1.0145 1.0142 1.3958 1.2938 1.3728 1.0122 1.012 1.3773 1.0129 1.008 1.5164 1.4912 1.0967 1.5095 1.0944 1.0976 1.5045 1.0944 1.0924 1.3634 1.4018 1.0822 1.3775 1.0807 1.4312 1.0927 1.0927 1.0935 1.4823 1.0984 1.3513 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 14 15 16 16 18 13 13 32 20 23 23 39 23 23 41 3 3 3 11 11 14 10 10 10 12 12 25 11 11 11 13 13 27 3 3 6 1 1 4 4 4 16 5 5 15 15 15 18 5 5 17 5 5 5 34 34 35 2 2 7 7 7 22 21 21 23 8 8 9 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 15 29 29 18 19 19 32 33 33 21 39 40 40 41 42 42 11 14 24 14 24 24 12 25 26 25 26 26 13 27 28 27 28 28 6 12 12 4 10 10 16 17 17 15 30 30 18 31 31 17 20 20 34 35 36 35 36 36 7 18 18 22 37 37 23 38 38 9 22 22 105.9753 127.0293 118.4327 114.5366 109.57 124.5917 125.838 121.8038 121.0709 117.1253 119.8086 120.1659 119.1904 120.6436 117.709 123.6041 118.6868 105.8182 106.5563 109.4279 112.5104 112.2221 110.028 102.2168 112.8786 111.5706 112.3576 110.1851 107.6335 99.9066 112.2508 112.8625 109.1185 112.2161 110.1026 125.9448 115.4172 118.6341 128.24 120.7328 111.0272 124.4005 126.582 109.0175 106.9968 121.3216 131.6815 106.5775 128.063 125.3595 107.8382 124.5874 127.5744 108.7326 108.7344 109.3208 111.5686 109.23 109.2241 122.2262 124.505 113.2685 121.2305 120.7488 118.0207 124.9398 115.4333 119.6269 118.7474 123.2413 118.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 15 15 29 29 14 14 29 29 18 18 19 19 16 16 19 19 16 16 16 18 18 18 32 32 33 33 21 21 20 20 39 39 40 40 41 41 42 42 3 3 3 14 14 14 24 24 24 3 3 11 11 24 24 10 10 10 25 25 25 26 26 26 11 11 27 27 28 28 4 4 17 17 4 4 16 16 15 15 31 31 5 5 17 17 7 7 37 37 21 21 38 38 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 10 10 10 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 13 13 13 13 20 20 21 21 23 23 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 11 14 24 6 12 1 10 1 10 16 17 16 17 15 30 15 30 17 20 17 20 34 35 36 34 35 36 3 12 3 12 2 18 22 37 9 22 9 22 8 22 8 22 12 25 26 12 25 26 12 25 26 1 4 1 4 1 4 13 27 28 13 27 28 13 27 28 3 6 3 6 3 6 5 30 5 30 18 31 18 31 5 20 5 20 2 7 2 7 23 38 23 38 8 9 8 9 20.5158 140.4733 -100.5982 178.8798 -0.3858 0.0825 179.9964 179.6238 -0.4623 179.9315 0.0002 0.3749 -179.5564 0.0116 -179.9654 179.8385 -0.1386 -0.0105 -179.924 -179.8347 0.2518 119.2719 -119.0661 0.0999 -60.9293 60.7326 179.8986 -179.485 -0.2408 0.3892 179.6335 0.1803 -179.9958 179.9388 -0.0221 179.9439 -0.0185 0.0228 -179.9395 -0.0162 179.9481 -179.8924 0.072 -31.8717 -152.7887 85.8537 -147.8489 91.234 -30.1235 87.4161 -33.5009 -154.8585 -1.129 178.9496 114.4041 -65.5172 -119.6651 60.4136 29.4027 -86.1082 148.7556 150.6797 35.1687 -89.9675 -89.3075 155.1815 30.0453 -19.5081 161.1693 98.3558 -80.9668 -139.3334 41.344 -179.9498 0.0239 -0.0082 179.9655 179.9419 -0.0647 0.0019 179.9953 0.0052 179.9154 -179.9884 -0.0783 -0.2847 179.896 179.8192 -0.0001 -179.9088 0.0947 0.0531 -179.9434 179.9961 0.0335 -0.0075 -179.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 11863 LenP2D= 36500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.11D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 71 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00095 0.00330 0.00362 0.00566 0.00886 0.01007 0.01079 0.01147 0.01466 0.01643 0.01677 0.01725 0.01873 0.01964 0.02010 0.02096 0.02129 0.02159 0.02231 0.02315 0.02347 0.02370 0.02549 0.02790 0.02954 0.03134 0.03430 0.03733 0.03844 0.04229 0.04748 0.05264 0.05458 0.05749 0.06031 0.06125 0.06992 0.07513 0.07697 0.07954 0.08305 0.08471 0.10422 0.13796 0.14631 0.15530 0.15817 0.15961 0.15971 0.15988 0.16005 0.16012 0.16024 0.16071 0.16101 0.16195 0.16417 0.18704 0.20738 0.21450 0.21965 0.22162 0.22702 0.22965 0.23837 0.24363 0.24643 0.24816 0.24945 0.25443 0.25529 0.26221 0.27106 0.27610 0.29081 0.29214 0.29895 0.31293 0.33133 0.33740 0.33935 0.33964 0.34228 0.34371 0.34396 0.34419 0.34516 0.34637 0.34981 0.35149 0.35771 0.36401 0.38749 0.39338 0.41132 0.42105 0.42499 0.44137 0.44849 0.45249 0.45341 0.45613 0.45664 0.45832 0.46222 0.46699 0.48231 0.48477 0.49862 0.50268 0.50626 0.51596 0.54121 0.57682 0.61910 0.64795 0.68286 0.81983 0.91691 RFO step: Lambda=-4.42826002D-08. 1 2 3 0.00190659 0.00000163 0.00000000 0.00000128 0.00000004 0.00000004 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 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 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 2.40058 2.43239 2.83324 2.48953 2.60795 2.66491 1.95103 2.62050 2.66427 2.78147 2.60583 1.91845 1.92345 2.69956 2.52085 2.62714 1.92126 1.92451 2.62642 1.92462 1.92188 2.96113 2.91394 2.09821 2.93660 2.08001 2.08510 2.89556 2.09348 2.08824 2.67379 2.69589 2.05776 2.67611 2.04927 2.76690 2.08145 2.08151 2.08505 2.69378 2.10199 2.65044 2.06835 1.88492 2.21707 1.96739 2.09828 1.89681 2.16743 2.21894 2.11399 2.08450 2.08349 2.03014 2.07409 2.10556 2.06327 2.10014 2.07618 2.05892 1.86101 1.95020 1.89773 1.97557 1.92164 1.85718 1.79911 1.95839 1.91157 1.97765 1.93719 1.87957 1.77293 1.95324 1.97946 1.91284 1.96625 1.87865 2.15573 2.01814 2.10900 2.19550 2.12302 1.96454 2.15876 2.24867 1.87575 1.89530 2.11981 2.26808 1.87250 2.22504 2.18564 1.88442 2.15495 2.24381 1.93124 1.93152 1.89286 1.87209 1.91764 1.91866 2.17598 2.14557 1.96150 2.12588 2.07991 2.07720 2.16461 2.04840 2.07016 1.99591 2.12308 2.16415 0.24489 2.41193 -1.82658 3.11660 0.00219 -0.00464 3.12014 3.10454 -0.05387 -3.12232 0.02296 0.05387 -3.08403 -0.00123 3.13886 -3.14056 -0.00046 0.00174 -3.13739 3.14099 0.00185 2.11409 -2.09635 0.00958 -1.02481 1.04793 -3.12932 3.07740 -0.09273 -0.01109 3.10196 0.15558 -3.00364 -3.11659 0.04670 2.97417 -0.17753 -0.47374 2.65775 -0.51947 2.63250 2.95634 -0.17487 -0.38113 -2.51487 1.68194 -2.53245 1.61699 -0.46938 1.67465 -0.45909 -2.54546 -2.93476 0.22285 -0.83345 2.32416 1.27945 -1.84612 0.35863 -1.68059 2.47307 2.47938 0.44016 -1.68936 -1.68643 2.55754 0.42802 -0.24487 2.92312 1.82354 -1.29166 -2.36852 0.79947 -3.13833 0.00493 0.00025 -3.13968 3.13919 0.00092 0.00082 -3.13746 -0.00156 3.13741 3.13680 -0.00741 -0.02458 3.13428 3.12000 -0.00432 3.09699 -0.03802 -0.06626 3.08191 2.92165 -0.23106 -0.22660 2.90388 0.00000 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 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0.00006 0.00033 0.00005 -0.00025 -0.00006 -0.00019 0.00000 0.00012 0.00022 0.00006 0.00016 0.00009 -0.00007 0.00000 -0.00016 -0.00022 -0.00015 -0.00003 0.00003 -0.00013 -0.00018 -0.00025 -0.00030 -0.00009 -0.00012 -0.00004 -0.00007 -0.00001 0.00008 -0.00006 -0.00002 0.00005 -0.00006 0.00004 0.00003 0.00000 0.00001 -0.00006 -0.00002 -0.00002 -0.00021 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00005 0.00002 0.00000 -0.00007 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00008 0.00008 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00013 -0.00009 -0.00003 -0.00001 -0.00009 0.00011 -0.00004 -0.00001 0.00003 0.00010 -0.00006 0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00003 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00006 0.00003 -0.00009 0.00005 0.00007 0.00002 -0.00003 0.00001 0.00006 0.00001 -0.00007 -0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00000 0.00002 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-0.00004 0.00000 -0.00006 2.40057 2.43247 2.83318 2.48951 2.60800 2.66485 1.95107 2.62053 2.66427 2.78148 2.60577 1.91843 1.92344 2.69935 2.52082 2.62714 1.92125 1.92452 2.62640 1.92462 1.92186 2.96118 2.91396 2.09820 2.93653 2.08001 2.08510 2.89562 2.09347 2.08825 2.67380 2.69590 2.05775 2.67612 2.04927 2.76696 2.08137 2.08159 2.08505 2.69379 2.10199 2.65045 2.06834 1.88492 2.21719 1.96730 2.09825 1.89680 2.16734 2.21905 2.11394 2.08449 2.08351 2.03024 2.07403 2.10558 2.06324 2.10012 2.07620 2.05893 1.86101 1.95017 1.89773 1.97556 1.92165 1.85722 1.79907 1.95842 1.91154 1.97764 1.93722 1.87960 1.77292 1.95317 1.97949 1.91275 1.96629 1.87872 2.15575 2.01811 2.10901 2.19556 2.12303 1.96447 2.15874 2.24872 1.87572 1.89532 2.11978 2.26808 1.87252 2.22499 2.18567 1.88442 2.15494 2.24382 1.93117 1.93161 1.89285 1.87206 1.91779 1.91853 2.17597 2.14547 1.96160 2.12592 2.07987 2.07720 2.16467 2.04836 2.07014 1.99590 2.12302 2.16423 0.24491 2.41192 -1.82657 3.11674 0.00230 -0.00472 3.11998 3.10470 -0.05379 -3.12396 0.02112 0.05198 -3.08613 -0.00085 3.13913 -3.14117 -0.00120 0.00139 -3.13756 -3.14152 0.00272 2.11819 -2.09228 0.01355 -1.02190 1.05082 -3.12654 3.07681 -0.09329 -0.01096 3.10212 0.15600 -3.00326 -3.11620 0.04699 2.97422 -0.17754 -0.47398 2.65745 -0.51950 2.63253 2.95630 -0.17486 -0.38128 -2.51500 1.68179 -2.53255 1.61691 -0.46949 1.67451 -0.45921 -2.54561 -2.93502 0.22267 -0.83374 2.32394 1.27919 -1.84630 0.35882 -1.68027 2.47333 2.47957 0.44049 -1.68910 -1.68619 2.55792 0.42833 -0.24508 2.92288 1.82321 -1.29201 -2.36879 0.79917 -3.13877 0.00463 -0.00002 -3.13981 3.13942 0.00130 0.00087 -3.13725 -0.00138 3.13739 3.13683 -0.00758 -0.02437 3.13454 3.12044 -0.00384 3.09664 -0.03835 -0.06652 3.08167 2.92166 -0.23110 -0.22661 2.90381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.007107 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.300364e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 17 17 18 19 19 19 21 21 22 22 14 20 10 13 14 15 29 16 18 19 13 32 33 20 21 23 39 40 23 41 42 11 14 24 12 25 26 13 27 28 16 17 30 18 31 20 34 35 36 22 37 23 38 1.2703 1.2872 1.4993 1.3174 1.3801 1.4102 1.0324 1.3867 1.4099 1.4719 1.3789 1.0152 1.0178 1.4285 1.334 1.3902 1.0167 1.0184 1.3898 1.0185 1.017 1.567 1.542 1.1103 1.554 1.1007 1.1034 1.5323 1.1078 1.1051 1.4149 1.4266 1.0889 1.4161 1.0844 1.4642 1.1015 1.1015 1.1034 1.4255 1.1123 1.4026 1.0945 -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 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 10 14 14 15 16 16 18 13 13 32 20 23 23 39 23 23 41 3 3 3 11 11 14 10 10 10 12 12 25 11 11 11 13 13 27 3 3 6 1 1 4 4 4 16 5 5 15 15 15 18 5 5 17 5 5 5 34 34 35 2 2 7 7 7 22 21 21 23 8 8 9 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 15 29 29 18 19 19 32 33 33 21 39 40 40 41 42 42 11 14 24 14 24 24 12 25 26 25 26 26 13 27 28 27 28 28 6 12 12 4 10 10 16 17 17 15 30 30 18 31 31 17 20 20 34 35 36 35 36 36 7 18 18 22 37 37 23 38 38 9 22 22 107.9978 127.0285 112.7232 120.2227 108.6794 124.1845 127.1359 121.1227 119.4333 119.3749 116.3184 118.8366 120.6398 118.2168 120.3294 118.9562 117.9674 106.628 111.7384 108.7319 113.1919 110.1017 106.4088 103.0814 112.2074 109.5249 113.3112 110.9927 107.6916 101.5816 111.9122 113.4148 109.5976 112.6576 107.6386 123.514 115.6307 120.8368 125.793 121.64 112.5598 123.6881 128.8393 107.4724 108.5925 121.4562 129.9512 107.2863 127.4852 125.2282 107.9693 123.4695 128.5611 110.652 110.6679 108.4529 107.263 109.8725 109.9311 124.6743 122.9323 112.3854 121.8037 119.1701 119.0148 124.0233 117.3645 118.6113 114.3571 121.6436 123.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 15 15 29 29 14 14 29 29 18 18 19 19 16 16 19 19 16 16 16 18 18 18 32 32 33 33 21 21 20 20 39 39 40 40 41 41 42 42 3 3 3 14 14 14 24 24 24 3 3 11 11 24 24 10 10 10 25 25 25 26 26 26 11 11 27 27 28 28 4 4 17 17 4 4 16 16 15 15 31 31 5 5 17 17 7 7 37 37 21 21 38 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 10 10 10 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 13 13 13 13 20 20 21 21 23 23 23 23 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 11 14 24 6 12 1 10 1 10 16 17 16 17 15 30 15 30 17 20 17 20 34 35 36 34 35 36 3 12 3 12 2 18 22 37 9 22 9 22 8 22 8 22 12 25 26 12 25 26 12 25 26 1 4 1 4 1 4 13 27 28 13 27 28 13 27 28 3 6 3 6 3 6 5 30 5 30 18 31 18 31 5 20 5 20 2 7 2 7 23 38 23 38 8 9 8 14.0311 138.1936 -104.6556 178.568 0.1255 -0.2661 178.7707 177.8769 -3.0864 -178.8956 1.3156 3.0868 -176.702 -0.0708 179.8436 -179.941 -0.0266 0.1 -179.7592 -180.0347 0.1062 121.1284 -120.1121 0.5491 -58.7174 60.0421 -179.2967 176.3222 -5.3132 -0.6353 177.7293 8.9143 -172.0957 -178.5673 2.6757 170.4075 -10.1717 -27.143 152.2777 -29.7637 150.8311 169.3861 -10.0192 -21.8372 -144.0917 96.3681 -145.0989 92.6467 -26.8935 95.9504 -26.304 -145.8443 -168.1494 12.7683 -47.7533 133.1644 73.3072 -105.775 20.5478 -96.2907 141.6967 142.0578 25.2193 -96.7933 -96.6251 146.5363 24.5238 -14.0302 167.4822 104.481 -74.0067 -135.7063 45.806 -179.8131 0.2822 0.0144 -179.8903 179.8625 0.0526 0.0467 -179.7631 -0.0896 179.7601 179.7257 -0.4246 -1.4086 179.581 178.7627 -0.2477 177.4446 -2.1783 -3.7966 176.5805 167.398 -13.2385 -12.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1954999999998 AuxInfo=1/0/N:19,11,12,22,21,17,16,15,10,18,23,13,14,20,8,9,6,7,4,3,5,1,2/E:(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,22.1,23.1/rA:42O1O1N2NNNN2NNCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s11;s3s6s12;s1s4s10;s4;s5s15;s15;s5s17;s5;s2s7s18;s7;s21;s8s9s22;s10;s11;s11;s12;s12;s4;s16;s17;s6;s6;s19;s19;s19;s21;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.556731 0.000000 2.563907 9.009241 0.000000 2.354086 5.962236 3.626463 0.000000 5.007960 2.919438 7.060113 3.550866 0.000000 4.683805 11.148854 2.377910 5.810969 9.245720 0.000000 5.065560 2.318591 7.628090 5.313446 3.664762 9.654520 0.000000 8.327295 6.424093 10.634824 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4.486600 6.689708 7.648484 7.569622 8.860659 10.161818 10.151416 11.419980 11.817165 13.179713 3.203721 2.443895 3.076752 0.000000 5.092643 10.816438 3.251854 5.177134 8.517430 2.803492 9.780671 13.373175 13.793107 3.361408 2.236245 1.105051 2.207603 4.488262 6.437920 7.348482 7.265776 8.491046 9.758692 9.741368 11.031349 11.448829 12.805525 4.043278 2.862011 2.427587 1.786141 0.000000 3.207728 6.754115 2.025705 1.032441 4.054484 4.003715 6.360809 10.823765 10.673882 2.417749 3.716309 4.211172 3.214380 2.017746 2.126116 2.730207 3.462395 4.398983 5.244609 5.845731 7.687214 8.542468 9.934837 3.031601 4.572607 3.840660 4.973436 4.893082 0.000000 5.107130 5.093018 4.667015 2.916078 2.164415 6.141203 5.703061 10.525897 9.794626 5.135829 6.383296 6.860122 5.729256 4.294440 2.272975 1.088918 3.359251 3.304419 2.796894 4.644285 6.915659 8.107244 9.391097 5.644537 7.234075 6.289263 7.670823 7.397090 2.752001 0.000000 2.509391 4.237248 5.424104 2.980448 3.330592 7.566266 2.717415 6.843518 6.887300 4.606539 5.363247 6.672102 6.454698 3.069792 2.257015 3.345384 1.084426 2.225556 4.722089 2.965713 3.980593 4.610952 6.012317 5.013102 5.706029 4.956930 7.465260 7.186374 3.991781 4.389925 0.000000 6.583272 11.422733 3.284729 5.691528 8.730320 1.015198 10.897116 15.026279 15.128349 4.366395 4.132844 2.727731 2.092666 5.562815 6.926699 7.408177 8.108789 9.121963 9.726876 10.520480 12.218225 12.888518 14.283357 4.923435 4.943829 4.538358 2.990960 2.663114 4.954196 7.064693 8.364431 0.000000 6.233109 10.377474 2.615138 4.796972 7.542359 1.017847 10.123178 14.516949 14.424176 4.055268 4.456818 3.456494 2.077724 5.037943 5.930137 6.180270 7.254308 8.124890 8.424121 9.571400 11.457150 12.271615 13.670860 4.566458 5.381548 4.895737 3.854491 3.787292 3.876993 5.676263 7.695862 1.755098 0.000000 7.019143 2.631184 7.953990 5.605822 2.126794 9.662578 4.485497 8.842006 7.515096 8.011943 9.233713 10.042198 9.105165 6.757837 4.299276 3.250783 4.145527 2.911157 1.101456 3.099067 5.174164 6.579804 7.541483 8.371517 9.899026 8.990740 10.862090 10.580148 5.931690 3.565746 5.066067 10.582484 9.238795 0.000000 7.029805 2.638266 7.883857 5.600674 2.127016 9.362416 4.505999 8.969638 7.575218 8.015514 9.036845 9.774980 8.882867 6.760161 4.297290 3.245429 4.149412 2.919328 1.101487 3.117106 5.253690 6.645199 7.630168 8.590620 9.797369 8.618003 10.708072 10.140050 5.908583 3.556646 5.070441 10.193341 8.980708 1.773854 0.000000 6.936070 3.965006 7.071596 5.072494 2.100466 8.461828 5.554421 10.219393 8.990674 7.437542 8.640817 9.206501 8.112239 6.389891 3.972980 2.602231 4.357586 3.442727 1.103360 4.170479 6.469925 7.849893 8.929597 7.917982 9.452615 8.418192 10.054646 9.676330 5.119688 2.412694 5.421182 9.347073 7.937800 1.804672 1.805345 0.000000 7.269917 2.384822 10.034670 7.408020 4.997524 12.079891 2.112631 4.122460 2.708240 9.381733 10.154959 11.441045 11.111881 7.841787 6.144054 6.190133 4.856115 3.967059 5.212784 2.529006 1.112326 2.192584 2.757210 9.710529 10.455873 9.642970 12.269316 11.871675 8.265179 7.139899 4.810234 12.900251 12.035880 4.857453 5.002268 6.312895 0.000000 6.057171 4.809165 9.524375 7.186577 6.311567 11.635503 2.636864 2.676243 3.422523 8.488164 8.902440 10.368585 10.457966 7.046081 6.338248 7.038917 4.924684 4.918308 7.149943 4.053937 2.159699 1.094523 2.152991 8.747685 8.920941 8.347373 11.098111 10.754895 8.200658 8.123995 4.208943 12.352652 11.851014 7.062596 7.095745 8.187696 3.141699 0.000000 8.185855 6.784411 11.780089 9.524900 8.639273 13.931104 4.931018 1.016687 3.262072 10.636093 10.969674 12.486648 12.699731 9.267775 8.727990 9.421797 7.325378 7.273857 9.354828 6.271525 4.036728 2.640285 2.080817 10.773030 10.825245 10.453668 13.130162 12.879967 10.547969 10.500481 6.578567 14.630682 14.190537 9.107443 9.279106 10.420888 4.610515 2.469797 0.000000 9.620911 7.155613 13.128637 10.769932 9.424739 15.227876 5.725981 1.018409 2.561040 12.067761 12.411201 13.896416 14.049701 10.644197 9.841302 10.369176 8.415326 8.127282 9.928913 6.924494 4.580682 3.322979 2.100711 12.280109 12.342838 11.822873 14.603865 14.234143 11.774749 11.426957 7.790861 15.925945 15.444100 9.635225 9.696919 11.026880 4.819331 3.604844 1.746397 0.000000 10.027185 5.830158 13.208410 10.650272 8.526419 15.308119 5.237982 2.565504 1.018467 12.355837 12.950257 14.357153 14.241540 10.841705 9.496092 9.687689 8.122631 7.435967 8.681442 6.033419 3.904427 3.337271 2.097263 12.600046 13.058799 12.393530 15.131705 14.749037 11.579263 10.659392 7.798660 16.086425 15.360569 8.221018 8.384557 9.772571 3.531337 4.234324 3.540779 2.511693 0.000000 9.041717 4.281907 12.004122 9.412300 7.053580 14.012601 3.987312 3.262086 1.017017 11.276594 11.904484 13.235473 13.022546 9.739441 8.186157 8.264694 6.855581 6.034234 7.144301 4.591685 2.715270 2.686263 2.081980 11.624051 12.137290 11.306268 14.075646 13.589400 10.297380 9.207442 6.670524 14.787381 14.019190 6.777581 6.752823 8.235816 2.146613 3.739715 4.124038 3.537216 1.744451 0.000000 0.4592407 0.0840382 0.0719730 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= 250 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 11698 LenP2D= 36011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.22D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1076.67470294668 -1076.79898380600 -0.124280859321 -1076.87061495283 -0.071631146833 -1076.35255888643 0.518056066397 -1077.15337123051 -0.800812344079 -1077.17922805369 -0.025856823177 -1077.18666692131 -0.007438867622 -1077.18788762960 -0.001220708295 -1077.18795348609 -0.000065856482 -1077.18797540653 -0.000021920443 -1077.18785244334 0.000122963189 -1077.18784945649 0.000002986847 -1077.18785315144 -0.000003694943 -1077.18785312639 0.000000025046 -1077.18785318771 -0.000000061324 -1077.18785319315 -0.000000005436 -1077.18785319352 -0.000000000368 -1077.18785319355 -0.000000000033 -1077.18785319357 -0.000000000018 -1077.18785319 19 1.073903480225e+03 -6.089129883636e+03 2.151999792477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09605043e-01 4.93851013e-01 -8.07858179e-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 8 8 7 7 7 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 0.043137077 0.027527915 -0.004080968 0.031718211 -0.038389763 -0.004307859 -0.006528651 0.011511719 0.014356246 0.004601564 -0.003733128 0.000050848 0.003654616 -0.024405686 -0.001513084 -0.007868509 0.015357849 0.000488845 -0.035324231 0.015803269 0.003097335 0.010193087 0.001106044 -0.000695651 0.028482913 0.022188735 -0.000896965 0.000473292 0.015252569 0.009100920 -0.004743965 -0.024110881 -0.012353660 -0.010632812 0.003740963 -0.010396031 -0.006986457 0.006577432 -0.001804412 -0.013567659 -0.033042149 0.005117250 -0.027441493 0.036100416 0.003817693 0.003803836 -0.034322997 -0.002146693 -0.007595110 0.030515188 0.002046633 0.009456275 0.002353220 -0.000748713 0.000447645 -0.005545473 -0.000338461 -0.001277688 0.016668488 0.001393828 0.029381069 0.054457940 0.000695819 -0.057969120 -0.046123589 0.001741867 0.017991555 -0.013000589 -0.002007756 -0.003833168 -0.006052168 0.006799177 -0.000965403 -0.007925758 -0.001302881 0.004421583 0.001901802 -0.002105389 -0.007663239 -0.004230025 0.001977876 -0.006576644 -0.000445047 -0.006700274 -0.006646488 0.001348875 0.000649089 -0.002943396 -0.003150276 0.000057616 -0.000562153 0.001904788 0.000183624 0.000382589 -0.002385286 -0.001609938 0.003758777 0.001080349 0.003406279 0.008661224 -0.003705944 -0.001191246 0.008686615 -0.003746811 -0.000394835 -0.004647268 -0.005130610 0.000049126 0.005799423 -0.008214098 -0.000816148 -0.004925794 0.001496376 0.000447319 -0.000930531 0.001625247 0.000190492 0.001514652 0.007665424 0.000315053 0.007010108 -0.004803838 -0.000731829 -0.003946332 -0.003720490 0.000159861 0.057969120 0.014787924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.24424891801 -1077.24427876752 -0.000029849508 -1077.24427865978 0.000000107740 -1077.24427887267 -0.000000212894 -1077.24427896003 -0.000000087351 -1077.24427896583 -0.000000005806 -1077.24427896595 -0.000000000118 -1077.24427896601 -0.000000000063 -1077.24427896605 -0.000000000035 -1077.24427897 9 1.072206954561e+03 -6.027504727134e+03 2.122298706553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.707144 -18.705154 -14.036657 -14.031266 -14.029087 -14.021475 -14.008608 -13.973362 -13.953971 -10.002754 -9.975139 -9.972871 -9.962622 -9.923324 -9.920558 -9.917472 -9.914120 -9.912392 -9.912246 -9.906999 -9.895410 -9.884257 -9.866229 -0.920049 -0.909377 -0.894723 -0.884299 -0.879344 -0.830404 -0.814484 -0.809028 -0.796468 -0.713966 -0.692631 -0.686619 -0.663765 -0.649427 -0.611350 -0.594734 -0.565593 -0.553240 -0.533424 -0.524733 -0.516648 -0.508078 -0.491281 -0.484225 -0.470684 -0.465520 -0.449249 -0.441155 -0.437167 -0.428860 -0.407846 -0.401182 -0.398196 -0.394596 -0.377319 -0.365213 -0.358298 -0.355734 -0.348227 -0.344390 -0.338389 -0.335805 -0.329002 -0.323797 -0.319755 -0.318760 -0.317685 -0.309758 -0.293611 -0.282392 -0.256348 -0.241967 -0.238494 -0.216203 -0.201906 -0.194547 -0.182356 -0.172653 -0.168070 -0.161112 -0.154500 -0.070996 -0.014560 -0.010159 -0.007112 0.033381 0.044639 0.048568 0.065051 0.069073 0.089316 0.091062 0.093865 0.098536 0.100241 0.103992 0.105543 0.116302 0.124782 0.132516 0.133949 0.143933 0.152139 0.158749 0.166839 0.169543 0.174823 0.178396 0.183985 0.186435 0.201672 0.206615 0.211322 0.212154 0.220084 0.221700 0.226783 0.234998 0.243492 0.249132 0.253216 0.266681 0.271647 0.275993 0.282452 0.285263 0.294113 0.300136 0.303894 0.310894 0.315226 0.319626 0.324269 0.328390 0.334049 0.336114 0.344076 0.351003 0.353180 0.361600 0.364794 0.372544 0.374176 0.378126 0.382732 0.385713 0.392233 0.393790 0.400726 0.402164 0.414918 0.423588 0.435630 0.437059 0.442477 0.448566 0.454635 0.457819 0.461068 0.469707 0.475444 0.485642 0.492059 0.501383 0.506140 0.508839 0.516619 0.523538 0.529921 0.536687 0.547032 0.559040 0.571788 0.573265 0.582428 0.590135 0.615850 0.628461 0.633800 0.636042 0.652425 0.672868 0.684988 0.690797 0.708288 0.711743 0.753825 0.767092 0.770227 0.772899 0.788865 0.801867 0.822804 0.826891 0.841500 0.853342 0.855344 0.871618 0.879418 0.899981 0.903500 0.905811 0.915071 0.919411 0.930331 0.952364 0.967021 0.971902 0.977250 0.981511 0.986553 0.996825 1.009980 1.040613 1.052227 1.076755 1.084291 1.088350 1.099865 1.103854 1.110861 1.129411 1.149463 1.178153 1.186226 1.196244 1.233666 1.241250 1.260305 1.284273 1.305776 1.337648 1.373965 1.407716 1.442129 1.455620 1.482486 1.520545 1.536967 1.546283 1.725942 1.749794 22.332609 22.399990 22.432538 22.481901 22.519087 22.550130 22.563879 22.575041 22.644396 22.653372 22.669439 22.690315 22.713889 22.784240 31.406161 31.457080 31.494465 31.521276 31.534200 31.581169 31.591094 41.590265 41.600491 29.117606 29.117863 22.045894 22.046859 22.046843 22.046545 22.044071 22.047121 22.045490 15.960391 15.957548 15.956859 15.956675 15.956946 15.955572 15.955898 15.957460 15.956888 15.954870 15.954200 15.957604 15.954301 15.953613 2.394417 2.345947 1.864009 1.995796 1.866918 2.148430 2.003423 1.903059 2.113198 1.625892 1.574794 1.699472 1.680779 1.674329 1.661155 1.723166 1.603894 1.546336 1.542168 1.564946 1.454067 1.413065 1.428944 1.427974 1.607055 1.427728 1.569928 1.367564 1.181061 1.283316 1.501402 1.596561 1.668979 1.089336 1.232633 1.686369 1.362939 1.563645 1.456242 1.286965 1.294417 1.389211 1.684137 1.666137 1.512838 1.432715 1.554873 1.712771 1.467800 1.304321 1.488236 1.704462 1.831529 1.807244 1.821207 2.115971 1.523134 2.282120 1.628066 2.118674 1.678596 1.772554 1.869118 1.849673 2.021760 1.315410 1.319977 1.667967 1.431833 1.832257 1.370577 1.247117 1.275082 1.237233 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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0.49398 0.18796 0.48939 0.18926 0.50845 0.23593 0.50846 0.23558 0.51343 0.28772 0.51023 0.28235 0.50922 0.24442 0.49115 0.17901 0.49245 0.19643 0.49272 0.19704 0.48953 0.17365 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 O O N N N 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 -0.259887 -0.321261 -0.154297 -0.413121 -0.128482 -0.617690 -0.134282 -0.655678 -0.651947 -0.274383 -0.445385 -0.544803 0.155496 0.133274 0.375483 -0.427120 -0.453602 0.253325 -0.594169 0.027365 -0.136523 -0.366836 0.393679 0.250233 0.238189 0.247605 0.243114 0.235775 0.348645 0.256131 0.329510 0.318060 0.321354 0.255614 0.255952 0.198846 0.207421 0.246363 0.329846 0.311119 0.310248 0.336819 0.00000 -2.23629295e-02 6.56555789e-01 2.63429697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0568 1.6688 0.6696 1.7990 -20.1511 -116.8651 -132.5395 26.5915 -24.6974 -12.9132 69.7008 -27.0132 -42.6876 26.5915 -24.6974 -12.9132 168.8880 37.1308 38.0914 62.4308 228.4589 -21.7329 -0.4664 16.2678 3.8164 -36.5540 -7149.0956 -1976.9764 -934.5321 773.3348 -1172.3326 -172.9208 355.8839 -1.5153 522.1518 -2256.1966 -2499.5490 -429.0457 -270.8039 -288.4885 -55.9598 0 -1077.244279 6.063E-9 1.652E-5 51.820848,-20.0836514,-31.7371966,19.7701585,-18.3619471,-9.6006701 C01 [X(C14H19N7O2)] -0.0223629 0.6565558 0.2634297 @ -0.000010837 -0.000000474 -0.000001863 0.000030513 -0.000033065 0.000028687 0.000001011 -0.000017131 -0.000007378 0.000037436 -0.000021061 0.000005912 0.000024549 -0.000007704 -0.000021877 0.000001222 -0.000001012 -0.000008717 -0.000025615 -0.000046987 0.000037632 -0.000008278 -0.000011070 0.000002896 -0.000003826 0.000011089 -0.000010426 -0.000009526 -0.000011117 -0.000004482 -0.000017666 0.000008698 0.000010029 0.000005675 0.000019342 0.000005485 -0.000006348 -0.000020406 0.000006154 -0.000005769 0.000022773 0.000009285 -0.000026328 0.000023418 -0.000000621 -0.000005561 0.000008409 0.000032732 -0.000001236 -0.000018099 -0.000031615 -0.000010975 -0.000012730 0.000018185 -0.000007599 -0.000006941 0.000003176 -0.000009444 0.000093008 -0.000056322 0.000027194 0.000006336 -0.000014081 -0.000012914 0.000012996 -0.000005854 0.000032898 -0.000000058 -0.000003205 -0.000002646 -0.000008710 0.000011875 -0.000006371 0.000002066 0.000002139 0.000001905 0.000001263 -0.000005259 0.000005125 -0.000010518 -0.000003492 0.000003252 0.000001775 -0.000003920 -0.000005327 -0.000007660 -0.000007782 0.000002142 0.000005456 0.000006155 -0.000000960 -0.000001962 0.000012089 0.000014201 -0.000002251 0.000004051 0.000002096 0.000011162 0.000002754 0.000003406 0.000007641 0.000008328 0.000001164 0.000002503 0.000007038 0.000001005 0.000004031 0.000004464 -0.000013161 -0.000007554 -0.000006220 0.000000940 -0.000004107 -0.000004328 0.000001504 -0.000002758 -0.000001737 -0.000005818 0.000007809 -0.000010735 -0.000004217 -0.000002651 -0.000000648 0.000003183 0.000006248 -0.000008502 298.1954999999998 AuxInfo=1/0/N:19,11,12,22,21,17,16,15,10,18,23,13,14,20,8,9,6,7,4,3,5,1,2/E:(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,22.1,23.1/rA:42O1O1N2NNNN2NNCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s11;s3s6s12;s1s4s10;s4;s5s15;s15;s5s17;s5;s2s7s18;s7;s21;s8s9s22;s10;s11;s11;s12;s12;s4;s16;s17;s6;s6;s19;s19;s19;s21;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000037867 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H19N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1954999999998 0 1 AuxInfo=1/0/N:19,11,12,22,21,17,16,15,10,18,23,13,14,20,8,9,6,7,4,3,5,1,2/E:(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,22.1,23.1/rA:42O1O1N2NNNN2NNCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s11;s3s6s12;s1s4s10;s4;s5s15;s15;s5s17;s5;s2s7s18;s7;s21;s8s9s22;s10;s11;s11;s12;s12;s4;s16;s17;s6;s6;s19;s19;s19;s21;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15050.inp" -scrdir="/scratch/" chk=000037867-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037867 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000037 0.098012 0.026569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.995514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.7547914328 268 628 268 84 84 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 42 42 42 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 0 298.1954999999998 AuxInfo=1/0/N:19,11,12,22,21,17,16,15,10,18,23,13,14,20,8,9,6,7,4,3,5,1,2/E:(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,22.1,23.1/rA:42O1O1N2NNNN2NNCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s11;s3s6s12;s1s4s10;s4;s5s15;s15;s5s17;s5;s2s7s18;s7;s21;s8s9s22;s10;s11;s11;s12;s12;s4;s16;s17;s6;s6;s19;s19;s19;s21;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.682669 0.000000 3.700702 8.692026 0.000000 2.359878 6.080737 2.646037 0.000000 5.071983 2.943167 6.067510 3.626897 0.000000 5.865000 10.571547 2.375519 4.791438 7.836596 0.000000 5.178263 2.406188 8.027543 5.443099 3.741026 10.094322 0.000000 8.675066 6.421739 12.178707 9.816887 8.557962 14.309808 4.845562 0.000000 9.141027 5.028995 12.296316 9.743838 7.668077 14.362709 4.314605 2.336265 0.000000 2.458986 8.360614 1.499284 2.432113 6.055037 3.618653 7.313782 11.115939 11.461817 0.000000 3.022068 9.305035 2.459222 3.665870 7.182222 3.707646 8.044673 11.507718 12.034597 1.566962 0.000000 4.464216 10.382836 2.414488 4.511996 8.018839 2.532872 9.343652 12.996954 13.424657 2.443866 1.553979 0.000000 4.565740 9.785249 1.317401 3.816640 7.179522 1.378943 9.073867 13.123960 13.307535 2.281221 2.391395 1.532264 0.000000 1.270332 6.877531 2.517554 1.380070 4.767728 4.762906 5.772602 9.689932 9.941991 1.541989 2.595415 3.768230 3.526267 0.000000 2.973816 4.683911 4.014760 1.410208 2.275101 6.031295 4.283211 8.902864 8.592084 3.802404 4.940844 5.858588 5.158645 2.497462 0.000000 4.384717 4.290112 4.750553 2.490812 1.386708 6.492339 4.649771 9.462317 8.808731 4.899716 6.100167 6.807593 5.869632 3.788272 1.414909 0.000000 3.012192 3.750692 5.180016 2.558761 2.285847 7.259944 2.898850 7.480387 7.211590 4.645900 5.592796 6.737365 6.277071 3.136100 1.426606 2.291129 0.000000 4.427648 2.418632 6.296389 3.669897 1.409872 8.256925 2.403689 7.239793 6.544632 5.947442 6.940687 7.999903 7.405473 4.482355 2.289384 2.272228 1.416137 0.000000 6.542662 2.867041 7.256608 4.977218 1.471891 8.840549 4.513528 9.130131 7.890716 7.405517 8.557655 9.291047 8.337344 6.190255 3.694329 2.526467 3.719526 2.580660 0.000000 5.439280 1.287165 7.703101 5.066588 2.531495 9.677132 1.428547 6.089469 5.151716 7.240843 8.139024 9.288584 8.793122 5.726820 3.723304 3.675590 2.595047 1.464181 3.106321 0.000000 6.366596 2.761219 9.344806 6.766507 4.858677 11.422702 1.333979 3.756043 2.989544 8.583467 9.270419 10.608729 10.388168 7.047544 5.604374 5.890968 4.226041 3.621245 5.381092 2.347344 0.000000 6.729469 4.182836 10.028668 7.561554 6.136494 12.136284 2.411597 2.438403 2.465506 9.099932 9.627451 11.052047 11.015794 7.605422 6.552349 7.046722 5.128518 4.812701 6.771044 3.687743 1.425484 0.000000 8.097678 5.072963 11.429560 8.958396 7.354748 13.536708 3.709021 1.390224 1.389841 10.485527 10.985861 12.424294 12.414137 8.998786 7.926092 8.349264 6.507101 6.089615 7.832148 4.842712 2.497302 1.402554 0.000000 2.828960 8.790448 2.133042 3.030758 6.541801 4.175978 7.684911 11.305628 11.753191 1.110323 2.210002 2.999481 2.909113 2.139591 4.328928 5.413994 5.106988 6.404636 7.883432 7.661618 8.910534 9.377996 10.739096 0.000000 3.225483 9.823735 3.360285 4.397601 7.879232 4.597414 8.355050 11.445133 12.176692 2.229500 1.100694 2.231619 3.308364 3.144858 5.617445 6.868741 6.099472 7.496793 9.298055 8.606397 9.513729 9.728302 11.047270 2.410782 0.000000 2.848016 8.842577 3.011439 3.637982 6.884498 4.169443 7.536877 10.955803 11.451414 2.197392 1.103387 2.204734 2.960535 2.632121 4.734456 5.912889 5.237820 6.555967 8.260419 7.679635 8.743260 9.074381 10.420582 3.055047 1.779646 0.000000 5.128861 11.264793 3.039602 5.302017 8.884264 2.936968 10.169972 13.692760 14.222593 3.020211 2.219689 1.107822 2.171131 4.486599 6.689708 7.648483 7.569622 8.860658 10.161818 10.151415 11.419980 11.817165 13.179713 3.203720 2.443895 3.076752 0.000000 5.092643 10.816438 3.251855 5.177135 8.517430 2.803491 9.780671 13.373176 13.793107 3.361408 2.236245 1.105051 2.207603 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1.015198 10.897117 15.026279 15.128349 4.366395 4.132845 2.727731 2.092666 5.562815 6.926700 7.408178 8.108789 9.121964 9.726877 10.520481 12.218225 12.888519 14.283358 4.923435 4.943829 4.538358 2.990960 2.663114 4.954196 7.064694 8.364431 0.000000 6.233109 10.377474 2.615137 4.796971 7.542359 1.017847 10.123177 14.516948 14.424175 4.055268 4.456818 3.456494 2.077724 5.037942 5.930137 6.180270 7.254307 8.124889 8.424121 9.571400 11.457150 12.271615 13.670860 4.566457 5.381548 4.895736 3.854490 3.787291 3.876993 5.676263 7.695862 1.755098 0.000000 7.019143 2.631183 7.953990 5.605822 2.126794 9.662578 4.485497 8.842006 7.515096 8.011943 9.233713 10.042197 9.105165 6.757837 4.299276 3.250783 4.145528 2.911156 1.101456 3.099067 5.174164 6.579803 7.541483 8.371517 9.899026 8.990740 10.862090 10.580148 5.931690 3.565746 5.066068 10.582485 9.238795 0.000000 7.029805 2.638266 7.883857 5.600674 2.127016 9.362416 4.505999 8.969637 7.575218 8.015514 9.036845 9.774979 8.882867 6.760161 4.297290 3.245429 4.149412 2.919327 1.101488 3.117106 5.253690 6.645199 7.630167 8.590620 9.797369 8.618003 10.708072 10.140049 5.908583 3.556647 5.070442 10.193342 8.980708 1.773855 0.000000 6.936070 3.965006 7.071596 5.072493 2.100466 8.461828 5.554422 10.219393 8.990674 7.437542 8.640817 9.206501 8.112238 6.389892 3.972980 2.602231 4.357587 3.442727 1.103361 4.170479 6.469926 7.849894 8.929597 7.917982 9.452615 8.418192 10.054645 9.676330 5.119688 2.412694 5.421183 9.347073 7.937800 1.804673 1.805346 0.000000 7.269918 2.384822 10.034671 7.408020 4.997525 12.079891 2.112632 4.122460 2.708239 9.381733 10.154960 11.441045 11.111881 7.841788 6.144054 6.190133 4.856116 3.967059 5.212784 2.529006 1.112327 2.192584 2.757210 9.710530 10.455873 9.642971 12.269316 11.871675 8.265179 7.139899 4.810234 12.900252 12.035880 4.857452 5.002268 6.312895 0.000000 6.057171 4.809164 9.524375 7.186577 6.311567 11.635502 2.636863 2.676243 3.422523 8.488164 8.902439 10.368584 10.457965 7.046081 6.338248 7.038916 4.924684 4.918308 7.149943 4.053937 2.159698 1.094523 2.152992 8.747685 8.920940 8.347373 11.098110 10.754895 8.200658 8.123995 4.208942 12.352653 11.851013 7.062596 7.095744 8.187696 3.141699 0.000000 8.185854 6.784411 11.780089 9.524899 8.639273 13.931103 4.931018 1.016687 3.262072 10.636093 10.969674 12.486647 12.699731 9.267775 8.727990 9.421796 7.325378 7.273857 9.354828 6.271524 4.036727 2.640285 2.080817 10.773030 10.825244 10.453668 13.130161 12.879967 10.547968 10.500481 6.578566 14.630682 14.190537 9.107442 9.279106 10.420888 4.610515 2.469797 0.000000 9.620911 7.155613 13.128637 10.769931 9.424739 15.227875 5.725980 1.018409 2.561040 12.067760 12.411201 13.896415 14.049700 10.644197 9.841301 10.369175 8.415326 8.127282 9.928912 6.924493 4.580682 3.322979 2.100711 12.280109 12.342837 11.822872 14.603865 14.234143 11.774748 11.426957 7.790861 15.925945 15.444099 9.635224 9.696918 11.026880 4.819331 3.604844 1.746397 0.000000 10.027184 5.830157 13.208410 10.650271 8.526419 15.308118 5.237981 2.565504 1.018467 12.355836 12.950257 14.357152 14.241540 10.841705 9.496092 9.687688 8.122631 7.435967 8.681441 6.033418 3.904426 3.337270 2.097262 12.600046 13.058798 12.393530 15.131705 14.749036 11.579263 10.659392 7.798659 16.086425 15.360568 8.221017 8.384556 9.772571 3.531336 4.234324 3.540779 2.511694 0.000000 9.041717 4.281907 12.004122 9.412300 7.053580 14.012600 3.987312 3.262086 1.017017 11.276593 11.904483 13.235472 13.022545 9.739441 8.186157 8.264694 6.855581 6.034234 7.144300 4.591684 2.715270 2.686261 2.081979 11.624051 12.137290 11.306267 14.075645 13.589400 10.297379 9.207442 6.670523 14.787381 14.019189 6.777581 6.752823 8.235816 2.146613 3.739714 4.124037 3.537216 1.744451 0.000000 C14H19N7O2 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 0 298.1954999999998 AuxInfo=1/0/N:19,11,12,22,21,17,16,15,10,18,23,13,14,20,8,9,6,7,4,3,5,1,2/E:(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.2,20.2,22.1,23.1/rA:42O1O1N2NNNN2NNCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s11;s3s6s12;s1s4s10;s4;s5s15;s15;s5s17;s5;s2s7s18;s7;s21;s8s9s22;s10;s11;s11;s12;s12;s4;s16;s17;s6;s6;s19;s19;s19;s21;s22;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4592407 0.0840382 0.0719730 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= 15576 NPrTT= 79941 LenC2= 11698 LenP2D= 36011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.22D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1076.76717878795 -1076.89123026688 -0.124051478930 -1076.96187750828 -0.070647241405 -1076.34059082679 0.621286681494 -1077.20202571223 -0.861434885440 -1077.22738869975 -0.025362987522 -1077.24173401472 -0.014345314968 -1077.24404796431 -0.002313949587 -1077.24412979654 -0.000081832233 -1077.24415205742 -0.000022260879 -1077.24428582187 -0.000133764451 -1077.24428473824 0.000001083627 -1077.24428632424 -0.000001586000 -1077.24428635671 -0.000000032467 -1077.24428642955 -0.000000072838 -1077.24428643198 -0.000000002435 -1077.24428643236 -0.000000000378 -1077.24428643241 -0.000000000050 -1077.24428643241 0.000000000000 -1077.24428643 19 1.072206933801e+03 -6.027504819434e+03 2.122298807768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420072. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.36D+03 2.32D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 4.20D+02 5.58D+00. 126 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.19D+00 8.95D-02. 126 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.53D-04 1.90D-03. 92 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 6.71D-08 2.79D-05. 12 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 7.54D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.41D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 610 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.094 53.672 260.341 1.614 4.211 111.331 756.464 135.951 532.946 0.465 13.518 184.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3394.500S Sat May 6 17:44:32 2017 -18.70714 -18.70515 -14.03666 -14.03127 -14.02909 -14.02148 -14.00860 -13.97335 -13.95397 -10.00276 -9.97513 -9.97286 -9.96262 -9.92333 -9.92056 -9.91747 -9.91412 -9.91239 -9.91225 -9.90700 -9.89541 -9.88426 -9.86622 -0.92005 -0.90938 -0.89473 -0.88430 -0.87934 -0.83040 -0.81449 -0.80903 -0.79647 -0.71397 -0.69263 -0.68662 -0.66376 -0.64943 -0.61135 -0.59473 -0.56559 -0.55324 -0.53342 -0.52473 -0.51665 -0.50808 -0.49128 -0.48422 -0.47068 -0.46552 -0.44925 -0.44115 -0.43717 -0.42886 -0.40785 -0.40118 -0.39819 -0.39460 -0.37732 -0.36521 -0.35830 -0.35573 -0.34823 -0.34439 -0.33839 -0.33581 -0.32900 -0.32380 -0.31975 -0.31876 -0.31768 -0.30976 -0.29361 -0.28239 -0.25635 -0.24197 -0.23849 -0.21620 -0.20190 -0.19455 -0.18235 -0.17265 -0.16807 -0.16111 -0.15450 -0.07100 -0.01456 -0.01015 -0.00710 0.03338 0.04464 0.04857 0.06505 0.06908 0.08931 0.09106 0.09387 0.09853 0.10024 0.10399 0.10554 0.11631 0.12479 0.13252 0.13395 0.14393 0.15214 0.15875 0.16684 0.16955 0.17482 0.17841 0.18399 0.18642 0.20168 0.20662 0.21133 0.21216 0.22008 0.22171 0.22679 0.23502 0.24349 0.24916 0.25322 0.26669 0.27174 0.27603 0.28247 0.28528 0.29411 0.30017 0.30392 0.31092 0.31525 0.31962 0.32432 0.32840 0.33404 0.33611 0.34407 0.35101 0.35319 0.36162 0.36481 0.37254 0.37418 0.37814 0.38273 0.38572 0.39225 0.39378 0.40075 0.40219 0.41492 0.42362 0.43564 0.43707 0.44247 0.44857 0.45466 0.45781 0.46107 0.46970 0.47545 0.48566 0.49206 0.50138 0.50615 0.50885 0.51661 0.52355 0.52990 0.53674 0.54703 0.55904 0.57180 0.57327 0.58244 0.59012 0.61585 0.62846 0.63379 0.63604 0.65245 0.67289 0.68495 0.69079 0.70829 0.71175 0.75385 0.76710 0.77023 0.77290 0.78887 0.80186 0.82281 0.82692 0.84150 0.85334 0.85533 0.87164 0.87941 0.89999 0.90350 0.90581 0.91507 0.91941 0.93032 0.95237 0.96701 0.97191 0.97725 0.98150 0.98656 0.99682 1.00997 1.04063 1.05223 1.07675 1.08429 1.08835 1.09987 1.10386 1.11085 1.12949 1.14947 1.17816 1.18622 1.19626 1.23370 1.24127 1.26033 1.28429 1.30580 1.33767 1.37397 1.40771 1.44212 1.45564 1.48256 1.52053 1.53699 1.54628 1.72596 1.74980 22.33261 22.39999 22.43254 22.48190 22.51909 22.55013 22.56387 22.57504 22.64440 22.65338 22.66944 22.69032 22.71389 22.78424 31.40616 31.45708 31.49446 31.52128 31.53420 31.58118 31.59109 41.59027 41.60049 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 O O N N N 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 -0.259919 -0.321280 -0.154479 -0.413212 -0.128621 -0.617718 -0.134298 -0.655665 -0.651958 -0.274320 -0.445549 -0.544857 0.155742 0.133412 0.375479 -0.427130 -0.453698 0.253555 -0.594157 0.027396 -0.136627 -0.366734 0.393595 0.250239 0.238234 0.247640 0.243125 0.235776 0.348621 0.256165 0.329560 0.318072 0.321356 0.255619 0.255944 0.198849 0.207469 0.246340 0.329849 0.311123 0.310251 0.336811 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 N N N N N N N C C C C C C C C C C C C C C -0.259919 -0.321280 -0.154479 -0.064591 -0.128621 0.021711 -0.134298 -0.014694 -0.004896 -0.024081 0.040325 -0.065956 0.155742 0.133412 0.375479 -0.170965 -0.124138 0.253555 0.116255 0.027396 0.070842 -0.120394 0.393595 0.00000 -3.15227371e-02 -4.26504637e-01 5.64009497e-01 4.38093740e+02 5.36718119e+01 2.60340590e+02 1.61402611e+00 4.21123332e+00 1.11331290e+02 -1.9463 -0.0006 0.0007 0.0009 4.6045 5.4638 17.2403 24.5626 32.0833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0460 24.5164 32.0790 37.8158 47.3214 62.9389 74.1184 84.6122 91.5571 98.3390 114.5201 155.9256 162.0913 197.9309 206.6592 220.9692 231.9257 241.3458 262.9514 284.7447 303.2876 347.0012 367.9859 374.2721 386.2747 407.8689 414.3066 441.8817 462.0222 468.7684 485.0912 494.8552 505.7642 515.6008 531.7396 566.5299 579.7393 605.9184 618.9299 632.1316 641.0198 658.5788 699.6256 728.0993 733.1711 755.4538 778.6943 805.0318 816.7186 825.8748 828.4131 868.7510 882.4518 885.1146 951.0848 961.6474 977.7591 991.2953 1005.2163 1016.8325 1025.2467 1049.3179 1052.9187 1063.1852 1081.6514 1110.6867 1119.7852 1132.7071 1137.4153 1185.3881 1199.0646 1215.9531 1220.8013 1241.5013 1246.0097 1257.4145 1265.6326 1283.1166 1307.1499 1343.1657 1364.9186 1387.9935 1397.9025 1407.7451 1426.5588 1449.3903 1454.7218 1462.8608 1474.6002 1474.7852 1485.5413 1503.2728 1535.3234 1558.8051 1590.2451 1604.9667 1615.8970 1619.0377 1621.6893 1653.3257 1655.3143 2939.9546 2963.8951 2989.1976 3005.1361 3034.6872 3053.6757 3106.4390 3108.5774 3109.1620 3154.5376 3214.4396 3278.0188 3373.8711 3537.3056 3541.4191 3554.0502 3682.0624 3688.8864 3704.6223 4.8965 4.1836 5.6121 4.7300 4.2356 4.4510 5.6127 3.6646 1.3959 2.8778 3.4067 4.5892 3.6866 3.5817 3.4086 3.3451 3.9696 4.6042 4.3807 5.8544 5.2456 3.0910 3.5762 1.4361 1.4796 5.6876 2.0602 1.3144 2.6924 1.8931 1.3498 2.4913 3.2691 3.5860 1.1143 1.7397 3.7544 5.1547 3.9534 2.4614 4.6204 5.3462 3.2729 4.5279 3.6462 2.5454 4.4751 2.9978 1.7638 1.7467 1.3829 3.1107 2.2644 1.3990 3.6502 3.5959 2.7345 1.5095 2.8583 6.0119 2.1213 2.2948 1.3904 1.6586 1.5685 2.0405 1.3134 1.4568 1.5278 2.0842 1.3542 1.8692 2.1333 1.5925 1.5936 1.2618 1.4053 1.5473 1.4490 2.9403 3.8159 4.5381 4.7467 5.3876 3.2369 1.0427 1.0907 1.7522 3.2074 1.1205 1.2342 2.1153 7.0392 4.4195 5.3432 1.4096 6.5899 1.4743 1.8391 1.9411 3.1962 1.0844 1.0831 1.0615 1.0332 1.0682 1.0953 1.1016 1.1023 1.1041 1.0907 1.0978 1.0984 1.0775 1.0456 1.0462 1.0454 1.1029 1.1030 1.1039 0.0008 0.0015 0.0034 0.0040 0.0056 0.0104 0.0182 0.0155 0.0069 0.0164 0.0263 0.0657 0.0571 0.0827 0.0858 0.0962 0.1258 0.1580 0.1785 0.2797 0.2843 0.2193 0.2853 0.1185 0.1301 0.5575 0.2084 0.1512 0.3386 0.2451 0.1871 0.3594 0.4927 0.5617 0.1856 0.3290 0.7435 1.1150 0.8923 0.5795 1.1186 1.3662 0.9439 1.4142 1.1548 0.8559 1.5988 1.1447 0.6932 0.7019 0.5592 1.3832 1.0389 0.6458 1.9454 1.9592 1.5403 0.8740 1.7017 3.6623 1.3137 1.4887 0.9082 1.1046 1.0812 1.4831 0.9703 1.1013 1.1646 1.7255 1.1472 1.6283 1.8732 1.4462 1.4577 1.1754 1.3263 1.5009 1.4587 3.1254 4.1886 5.1511 5.4650 6.2906 3.8811 1.2905 1.3600 2.2092 4.1092 1.4358 1.6048 2.8165 9.7763 6.3271 7.9613 2.1394 10.1381 2.2769 2.8496 3.1262 5.1599 5.5226 5.6056 5.5883 5.4973 5.7961 6.0175 6.2631 6.2761 6.2884 6.3945 6.6832 6.9538 7.2265 7.7083 7.7304 7.7801 8.8095 8.8430 8.9260 9.8526 1.9328 3.5685 0.0461 9.2836 0.2253 1.3749 0.9630 0.0427 0.8311 5.9851 1.2795 0.5180 6.3466 1.4550 10.9181 4.6692 1.1275 3.7254 8.5709 2.8205 23.6653 19.1938 134.0595 262.8257 33.0636 126.9114 126.8668 52.2258 66.3622 168.4640 8.2325 5.8955 15.4493 351.6624 42.2538 4.4353 17.1523 23.6290 6.7681 30.5079 23.5200 12.3889 14.9256 4.9501 30.4327 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