Gaussian 09 GINC-KIMIK2019 CBGUSER 000185602 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.14269999999988 0 1 AuxInfo=1/0/N:12,13,16,17,15,18,8,9,10,11,14,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1,17.1/rA:34OO1O1N2N2NNC3C3C3C3CCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1s5s8;s4s5s6;s8;s9;s1s2s7;s6;s7;s7;s3s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9729.inp" -scrdir="/scratch/" chk=000185602.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185602 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 16 16 16 14 14 14 14 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 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 10 14 14 18 9 11 10 11 11 15 18 14 16 17 9 10 12 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.3561 1.4638 1.2005 1.2111 1.3695 1.3756 1.3644 1.3872 1.4093 1.4868 1.4333 1.3809 1.4844 1.4804 1.4113 1.4156 1.4869 1.4897 1.0996 1.1027 1.0987 1.1037 1.1013 1.1002 1.1034 1.1043 1.1064 1.1038 1.1026 1.1076 1.1043 1.1027 1.1066 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 10 11 11 15 14 14 16 9 9 10 4 4 8 1 1 5 4 4 5 8 8 8 19 19 20 9 9 9 22 22 23 1 1 2 6 6 6 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 3 3 6 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 14 11 11 15 18 18 16 17 17 10 12 12 8 13 13 5 8 8 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 2 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 6 34 34 118.5961 118.0247 115.8229 118.326 122.0067 119.6497 117.1759 121.1831 116.2756 115.6436 123.0314 121.3217 122.1292 115.9227 121.9477 117.5425 118.1842 124.2418 124.1156 118.8865 116.9944 111.492 111.5003 111.5903 106.8034 107.911 107.2993 112.1266 111.041 111.3793 107.1249 107.43 107.4987 117.4565 111.2463 130.127 110.6389 110.6359 109.5634 107.9998 109.0 108.9577 109.1806 112.2135 110.5145 108.97 107.6681 108.1765 112.2491 109.6688 109.8781 108.8803 108.3058 107.7426 118.8562 125.7303 115.4135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 11 11 9 9 11 11 10 10 15 15 18 18 11 11 11 18 18 18 11 11 15 15 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 10 10 12 12 9 9 12 12 9 9 9 10 10 10 4 4 4 8 8 8 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 14 14 9 9 11 11 10 10 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 5 8 2 7 8 13 5 6 1 8 4 6 4 5 4 5 25 26 27 25 26 27 3 34 3 34 1 2 1 2 28 29 30 28 29 30 31 32 33 31 32 33 4 13 4 13 1 5 1 5 19 20 21 19 20 21 22 23 24 22 23 24 -12.5812 169.3719 -89.9975 101.1055 0.108 -179.6848 -1.1867 179.5059 -179.3952 -1.4778 1.8279 -178.8526 3.4087 -175.9479 -175.0547 5.5887 59.0911 -60.5582 179.2937 -122.4082 117.9425 -2.2056 -178.492 1.4999 3.0644 -176.9437 -173.2569 19.6569 -20.0828 172.831 -142.0963 96.9847 -23.8503 63.4073 -57.5117 -178.3468 -76.7263 162.1083 43.8555 76.6759 -44.4895 -162.7423 0.2045 179.985 -179.1428 0.6377 178.4341 0.529 -2.2064 179.8885 56.0189 175.2958 -64.7304 -123.2924 -4.0154 115.9584 -2.4307 117.3701 -122.8566 177.7761 -62.4232 57.3501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8895 LenP2D= 28764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.07D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00121 0.00233 0.00549 0.00760 0.00901 0.00971 0.01051 0.01260 0.01385 0.01485 0.01546 0.01920 0.01986 0.02035 0.02105 0.02600 0.03067 0.04447 0.05920 0.07258 0.07300 0.07317 0.07325 0.07330 0.07352 0.07383 0.07439 0.07458 0.07528 0.08304 0.15236 0.15715 0.15791 0.15982 0.15990 0.16000 0.16002 0.16008 0.16012 0.16018 0.16051 0.16085 0.16109 0.16198 0.16330 0.16985 0.23742 0.24376 0.24697 0.24888 0.24985 0.24994 0.24999 0.25033 0.25183 0.25244 0.25958 0.27478 0.28453 0.31440 0.31945 0.32868 0.32995 0.33111 0.33201 0.33220 0.33274 0.33294 0.33345 0.33354 0.33376 0.33398 0.33496 0.33576 0.33633 0.33678 0.33766 0.33818 0.33958 0.34690 0.35173 0.35323 0.37447 0.39836 0.42032 0.42755 0.44582 0.47630 0.48810 0.49959 0.51037 0.52147 0.55416 0.87695 1.01537 RFO step: Lambda=-3.40985129D-08. 1 2 3 0.00160310 0.00000189 0.00000000 0.00000076 0.00000026 0.00000026 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 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 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 2.65152 2.75623 2.36044 2.37862 2.59150 2.57832 2.54531 2.57977 2.66862 2.79253 2.66394 2.59393 2.78516 2.78087 2.69414 2.68348 2.85430 2.85422 2.08890 2.08012 2.09259 2.07880 2.09184 2.08949 2.08242 2.08221 2.08047 2.09080 2.09047 2.07832 2.09112 2.09238 2.07339 2.08628 2.05877 2.04220 2.02746 2.08338 2.11415 2.08552 2.06477 2.18004 2.03836 2.00007 2.14405 2.13907 2.13446 2.03234 2.11629 2.04919 2.06034 2.17197 2.18973 2.03749 2.05590 1.94143 1.93039 1.94546 1.89278 1.86837 1.88291 1.91161 1.93723 1.94546 1.89574 1.90735 1.86526 2.13189 1.92324 2.22550 1.92688 1.92678 1.86590 1.88888 1.92801 1.92781 1.92578 1.92417 1.90332 1.89805 1.90875 1.90359 1.91611 1.92823 1.91986 1.89220 1.90514 1.90188 2.15179 2.16969 1.96170 -0.74460 2.45656 -0.65440 2.55851 -0.00902 -3.13644 -0.01824 3.13543 -3.10013 -0.02229 0.03336 -3.12042 0.03946 -3.09102 -3.08450 0.06821 1.03644 -1.05137 3.13427 -2.12250 2.07287 -0.02466 -3.13212 0.01196 0.02714 -3.11197 3.02854 -0.03692 -0.11919 3.09854 -2.11276 2.07358 -0.01592 1.03447 -1.06237 3.13131 -2.17835 2.01883 -0.08159 0.95719 -1.12882 3.05395 0.01795 -3.13850 -3.12522 0.00152 3.07591 -0.00156 -0.06412 -3.14158 0.87147 2.97604 -1.21235 -2.27182 -0.16725 1.92754 -0.09825 1.99490 -2.21119 3.05736 -1.13267 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-0.00007 0.00012 -0.00003 0.00012 -0.00003 0.00100 0.00093 0.00100 0.00099 0.00093 0.00100 0.00004 0.00007 0.00007 0.00029 0.00032 0.00033 2.65147 2.75603 2.36053 2.37862 2.59150 2.57835 2.54533 2.57975 2.66862 2.79252 2.66390 2.59392 2.78520 2.78090 2.69413 2.68344 2.85430 2.85420 2.08891 2.08012 2.09257 2.07880 2.09184 2.08948 2.08245 2.08218 2.08047 2.09080 2.09045 2.07832 2.09112 2.09238 2.07338 2.08627 2.05885 2.04218 2.02743 2.08339 2.11408 2.08557 2.06478 2.18011 2.03828 2.00005 2.14407 2.13907 2.13448 2.03235 2.11627 2.04917 2.06033 2.17201 2.18974 2.03756 2.05582 1.94143 1.93039 1.94544 1.89273 1.86838 1.88298 1.91163 1.93726 1.94543 1.89574 1.90733 1.86526 2.13183 1.92340 2.22539 1.92688 1.92682 1.86591 1.88888 1.92786 1.92788 1.92576 1.92413 1.90325 1.89806 1.90879 1.90367 1.91604 1.92833 1.91989 1.89220 1.90512 1.90184 2.15178 2.16963 1.96178 -0.74276 2.45826 -0.65606 2.55699 -0.00921 -3.13637 -0.01823 3.13542 -3.10041 -0.02242 0.03351 -3.12025 0.04062 -3.08987 -3.08304 0.06965 1.03708 -1.05076 3.13476 -2.12215 2.07319 -0.02447 -3.13221 0.01186 0.02734 -3.11177 3.02779 -0.03752 -0.11994 3.09794 -2.11145 2.07491 -0.01463 1.03577 -1.06105 3.13259 -2.17970 2.01747 -0.08299 0.95585 -1.13017 3.05256 0.01814 -3.13856 -3.12502 0.00145 3.07603 -0.00159 -0.06400 3.14157 0.87247 2.97697 -1.21135 -2.27083 -0.16632 1.92854 -0.09822 1.99497 -2.21111 3.05765 -1.13235 0.94475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000010 0.007669 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.877724e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 10 14 14 18 9 11 10 11 11 15 18 14 16 17 9 10 12 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4031 1.4585 1.2491 1.2587 1.3714 1.3644 1.3469 1.3652 1.4122 1.4777 1.4097 1.3726 1.4738 1.4716 1.4257 1.42 1.5104 1.5104 1.1054 1.1008 1.1073 1.1001 1.107 1.1057 1.102 1.1019 1.1009 1.1064 1.1062 1.0998 1.1066 1.1072 1.0972 1.104 -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 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 10 9 10 11 11 15 14 14 16 9 9 10 4 4 8 1 1 5 4 4 5 8 8 8 19 19 20 9 9 9 22 22 23 1 1 2 6 6 6 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 3 3 6 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 14 11 11 15 18 18 16 17 17 10 12 12 8 13 13 5 8 8 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 2 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 6 34 34 117.9591 117.0093 116.1649 119.3688 121.1319 119.4917 118.3024 124.9072 116.7895 114.5956 122.845 122.5594 122.2956 116.4446 121.2547 117.4101 118.0486 124.4447 125.4625 116.7395 117.7946 111.2355 110.6033 111.4669 108.4482 107.0497 107.8829 109.527 110.9952 111.4664 108.6177 109.2832 106.8714 122.1484 110.1938 127.5117 110.4019 110.3962 106.9079 108.2246 110.4667 110.4552 110.3391 110.2466 109.052 108.7501 109.3636 109.0676 109.785 110.4797 109.9998 108.4153 109.1564 108.97 123.2887 124.3138 112.3974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 11 11 9 9 11 11 10 10 15 15 18 18 11 11 11 18 18 18 11 11 15 15 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 10 10 12 12 9 9 12 12 9 9 9 10 10 10 4 4 4 8 8 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 14 14 9 9 11 11 10 10 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 5 8 2 7 8 13 5 6 1 8 4 6 4 5 4 5 25 26 27 25 26 27 3 34 3 34 1 2 1 2 28 29 30 28 29 30 31 32 33 31 32 33 4 13 4 13 1 5 1 5 19 20 21 19 20 21 22 23 24 22 23 -42.6624 140.7504 -37.4946 146.5918 -0.5169 -179.7046 -1.045 179.6466 -177.6242 -1.2768 1.9116 -178.7867 2.2608 -177.1024 -176.7286 3.9083 59.3834 -60.2392 179.5807 -121.6104 118.7669 -1.4131 -179.457 0.6854 1.5549 -178.3028 173.5227 -2.1151 -6.8289 177.5333 -121.0521 118.8075 -0.9121 59.2708 -60.8695 179.4108 -124.8101 115.6703 -4.6749 54.8431 -64.6765 174.9784 1.0283 -179.8226 -179.0619 0.0873 176.2365 -0.0894 -3.6737 180.0004 49.9316 170.5144 -69.4627 -130.1657 -9.5828 110.44 -5.6296 114.2994 -126.6918 175.1737 -64.8974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.14269999999988 AuxInfo=1/0/N:12,13,16,17,15,18,8,9,10,11,14,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1,17.1/rA:34OO1O1N2N2NNC3C3C3C3CCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1s5s8;s4s5s6;s8;s9;s1s2s7;s6;s7;s7;s3s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281332 0.000000 6.152221 6.026908 0.000000 4.110573 5.494789 4.677279 0.000000 2.326316 3.291166 4.009485 2.440699 0.000000 4.710345 5.290103 2.279631 2.398221 2.384339 0.000000 2.348362 2.341988 5.969920 5.638440 3.327094 5.314574 0.000000 2.378236 4.315578 6.246586 2.433752 2.457444 4.175716 4.514346 0.000000 3.633163 5.365903 5.892773 1.369480 2.797834 3.640974 5.558380 1.411328 0.000000 1.356072 3.108385 5.372209 2.754735 1.364428 3.611090 3.239430 1.415555 2.392663 0.000000 3.570040 4.583086 3.568152 1.375608 1.387167 1.409302 4.663003 2.766466 2.353306 2.331259 0.000000 2.830364 4.831720 7.706071 3.807007 3.806606 5.662095 5.071618 1.486868 2.547617 2.530384 4.252998 0.000000 4.911548 6.719311 7.099859 2.424497 4.285823 4.821504 6.943524 2.536897 1.489652 3.789552 3.692737 3.010143 0.000000 1.463836 1.200482 5.810721 4.981469 2.702543 4.895831 1.380919 3.713248 4.813128 2.425279 4.085555 4.277807 6.194806 0.000000 6.031609 6.735104 2.763719 2.782240 3.741598 1.486771 6.760766 5.059652 4.151314 4.817762 2.486970 6.514866 4.969615 6.349399 0.000000 3.726677 2.885611 6.004685 6.712256 4.304781 5.909827 1.484372 5.878158 6.825187 4.525738 5.565267 6.516820 8.260753 2.445951 7.361823 0.000000 2.718603 3.645057 6.049598 5.362202 3.391052 5.211405 1.480396 4.349797 5.269216 3.286413 4.528206 4.923897 6.566506 2.493088 6.528646 2.518038 0.000000 4.959747 4.988820 1.211121 3.724733 2.801246 1.433304 4.973734 5.077097 4.838107 4.163600 2.486307 6.522271 6.134857 4.711621 2.524527 5.213969 5.073721 0.000000 3.634015 5.356077 8.240030 4.155157 4.474455 6.151259 5.956817 2.148924 2.857281 3.280412 4.767725 1.099592 2.950790 5.007864 6.890245 7.359128 5.949210 7.077676 0.000000 2.368209 4.245726 8.001309 4.583954 3.998309 6.133804 4.514693 2.151425 3.456851 2.634429 4.754689 1.102725 4.095612 3.727157 7.158801 5.946057 4.535732 6.792878 1.768099 0.000000 3.535704 5.697531 8.259121 4.201267 4.443444 6.169129 5.565476 2.149461 2.913725 3.238637 4.780934 1.098708 3.057399 4.992736 6.913468 7.044980 5.145259 7.101455 1.777458 1.773053 0.000000 5.780901 7.482330 6.993440 2.513224 4.776278 4.762783 7.682340 3.458380 2.162348 4.553843 3.887780 4.100819 1.103700 6.972636 4.575202 8.927390 7.258588 6.164170 4.025725 5.176502 4.115269 0.000000 5.179607 6.843878 7.730004 3.147443 4.810499 5.483536 7.378063 2.877068 2.147051 4.178794 4.334407 3.016284 1.101259 6.473939 5.668872 8.703316 7.173085 6.745642 2.556285 4.062107 3.228533 1.773900 0.000000 5.140938 7.164302 7.798815 3.183207 4.814297 5.531559 7.121128 2.848915 2.150420 4.164389 4.365909 2.961704 1.100171 6.510685 5.709243 8.505008 6.570659 6.816790 3.036021 4.043526 2.609139 1.776505 1.775317 0.000000 6.247316 7.262639 3.534746 2.764440 4.065962 2.141117 7.014549 5.067016 4.050042 4.998918 2.786227 6.464027 4.697142 6.718758 1.103376 7.719302 6.552368 3.267617 6.897137 7.187197 6.689381 4.209650 5.541201 5.280624 0.000000 6.301016 6.988413 3.519181 2.737985 4.111221 2.141763 7.322400 5.077486 4.034655 5.031837 2.796754 6.469205 4.656828 6.723378 1.104275 7.998072 7.199092 3.241633 6.669367 7.185326 6.928623 4.162501 5.201184 5.528529 1.786025 0.000000 6.838333 7.300553 2.295964 3.874143 4.512931 2.129867 7.291804 6.086874 5.243006 5.707014 3.404827 7.558277 6.072081 6.971732 1.106427 7.699707 7.102076 2.574705 7.951903 8.148259 7.973314 5.639370 6.757082 6.804052 1.799036 1.799293 0.000000 4.435668 3.766331 6.941620 7.603746 5.248247 6.878620 2.120938 6.629788 7.638823 5.347841 6.508133 7.126142 9.032460 3.279672 8.305986 1.103809 2.805687 6.196926 8.015639 6.475577 7.550019 9.735105 9.496312 9.173409 8.585498 8.987433 8.636829 0.000000 4.244748 3.486951 5.198907 6.571480 4.225603 5.418931 2.157910 6.140932 6.897937 4.758809 5.324166 6.982941 8.363360 3.044122 6.815022 1.102593 2.807933 4.552627 7.837694 6.557746 7.493475 8.912760 8.892452 8.659082 7.188973 7.540844 7.024427 1.795931 0.000000 3.995347 2.495487 6.260653 7.095349 4.656189 6.260076 2.140696 6.218470 7.197534 4.855561 5.933382 6.815622 8.638024 2.553499 7.732599 1.107636 3.461431 5.493166 7.541911 6.183600 7.472573 9.323363 8.965070 8.973745 8.217337 8.268821 8.047399 1.785325 1.790114 0.000000 3.100356 4.056662 5.155276 4.781688 2.943580 4.374470 2.156133 4.281415 4.932703 3.217951 3.870234 5.133731 6.259152 2.952331 5.626287 2.953022 1.104262 4.237458 6.146980 4.969032 5.339925 6.810538 6.977105 6.326747 5.610562 6.386621 6.144048 3.411717 2.829220 3.908365 0.000000 3.724306 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0.92792 0.22317 0.17542 0.21426 1.17416 0.81428 0.72568 0.71213 0.92913 0.89807 0.92534 0.22440 0.16593 0.20806 1.17447 0.81416 0.79715 0.17056 0.80923 0.78417 0.88900 0.13701 0.15952 0.06259 1.17424 0.81439 0.73422 0.69869 0.75349 0.98843 0.94577 0.09429 0.20407 0.21253 1.17426 0.81439 0.73381 0.70223 0.92995 0.77774 0.97797 0.19333 0.08194 0.22372 1.17425 0.81440 0.73363 0.70234 0.95537 0.95936 0.77277 0.19887 0.21269 0.08803 1.17454 0.81416 0.79944 0.39814 0.94797 0.82773 0.74028 0.15099 0.07021 0.15346 0.50976 0.25798 0.50610 0.22319 0.51055 0.25865 0.50556 0.23523 0.50761 0.25715 0.50872 0.26224 0.50910 0.24650 0.50819 0.24145 0.50229 0.23543 0.51135 0.25375 0.51111 0.25186 0.50353 0.22383 0.50992 0.24269 0.51163 0.25997 0.50700 0.23050 0.50724 0.24994 1.8228 3.1664 -3.6033 5.1315 -99.4660 -105.2866 -112.0195 -13.6966 -9.9249 1.9994 6.1247 0.3041 -6.4288 -13.6966 -9.9249 1.9994 -65.6765 54.2310 -89.1050 17.1927 -33.5603 -52.8803 -45.3162 -9.4521 -17.3417 1.1648 -3201.8937 -2861.8550 -553.4713 -2.8144 -239.2264 -105.4967 -34.7910 -238.3460 -23.0453 -1014.3184 -681.0721 -526.8110 2.2418 -54.6444 47.1098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:12,13,16,17,15,18,8,9,10,11,14,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1,17.1/rA:34OO1O1N2N2NNC3C3C3C3CCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1s5s8;s4s5s6;s8;s9;s1s2s7;s6;s7;s7;s3s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372002 0.000000 6.171093 5.782711 0.000000 4.154528 5.045060 4.712900 0.000000 2.350105 3.038389 4.036301 2.426199 0.000000 4.728220 4.923786 2.349334 2.364234 2.378190 0.000000 2.322428 2.352119 6.716064 6.167358 3.893810 6.027554 0.000000 2.420550 3.990179 6.282368 2.449977 2.448334 4.164839 4.732693 0.000000 3.682862 4.944625 5.926926 1.371363 2.781444 3.611479 5.931136 1.425677 0.000000 1.403123 2.882489 5.382349 2.752666 1.346919 3.590758 3.545481 1.420034 2.394639 0.000000 3.582693 4.185013 3.622769 1.364386 1.365154 1.412173 5.257978 2.752742 2.332728 2.302055 0.000000 2.894011 4.614696 7.765794 3.842101 3.827662 5.675112 5.076048 1.510428 2.578721 2.570312 4.263036 0.000000 4.975103 6.283855 7.162354 2.450863 4.290632 4.813702 7.279497 2.558965 1.510387 3.809290 3.699861 3.028622 0.000000 1.458532 1.249091 6.030780 5.022966 2.855130 5.054884 1.372647 3.649544 4.789205 2.452557 4.180163 4.161149 6.148442 0.000000 6.050258 6.299800 2.837884 2.752103 3.730362 1.477744 7.488906 5.050572 4.122989 4.796836 2.494963 6.525310 4.960418 6.480657 0.000000 3.703770 2.848918 7.231851 7.351348 5.012316 6.928598 1.473845 6.060060 7.214973 4.841490 6.341303 6.402050 8.583432 2.444332 8.402144 0.000000 2.727360 3.698657 7.352682 6.578498 4.441243 6.585606 1.471574 5.018013 6.246116 3.976614 5.763296 5.201459 7.516449 2.522205 8.004043 2.508552 0.000000 4.952234 4.736050 1.258709 3.669598 2.778796 1.409695 5.701736 5.045481 4.788798 4.124242 2.457627 6.519030 6.107180 4.918525 2.494402 6.372428 6.339510 0.000000 3.769317 5.105769 8.315800 4.160394 4.519071 6.159916 5.886375 2.170895 2.848081 3.352706 4.776464 1.105399 2.882167 4.873636 6.874062 7.116891 6.154687 7.091615 0.000000 2.435426 4.120755 8.046313 4.605031 4.018178 6.140663 4.337678 2.159442 3.473489 2.673651 4.754330 1.100755 4.103532 3.565418 7.160112 5.609794 4.465990 6.787826 1.789876 0.000000 3.532126 5.534025 8.304966 4.257960 4.439059 6.178121 5.660095 2.175273 2.976722 3.246197 4.788921 1.107348 3.140495 4.916150 6.938547 7.055399 5.508828 7.076143 1.779303 1.785070 0.000000 5.812224 6.992483 7.021711 2.498575 4.742164 4.714770 8.075337 3.454175 2.145250 4.537620 3.860300 4.108299 1.100051 6.925556 4.530455 9.355664 8.332216 6.094998 3.965841 5.172911 4.178315 0.000000 5.266925 6.341425 7.770549 3.155780 4.813322 5.455569 7.536284 2.913720 2.169030 4.209849 4.327011 3.065230 1.106955 6.341782 5.627174 8.769412 7.896921 6.705444 2.525818 4.079378 3.362929 1.792477 0.000000 5.174932 6.806436 7.887367 3.233539 4.822739 5.552215 7.491588 2.849823 2.173979 4.173406 4.389648 2.928453 1.105708 6.488315 5.744656 8.869741 7.525875 6.809067 2.884239 4.021458 2.645880 1.798906 1.777187 0.000000 6.271132 6.894141 3.603382 2.733437 4.059582 2.129181 7.860753 5.062612 4.020276 4.985229 2.794979 6.476670 4.680967 6.905456 1.101968 8.897407 8.193556 3.230083 6.864320 7.203656 6.718410 4.144637 5.496483 5.320598 0.000000 6.317568 6.425945 3.588535 2.713404 4.090097 2.129028 7.883188 5.062625 4.007187 5.003466 2.800707 6.471391 4.650204 6.749608 1.101860 8.782786 8.509234 3.213067 6.643855 7.163782 6.960742 4.140573 5.151924 5.563825 1.785470 0.000000 6.811122 6.847879 2.311985 3.829824 4.461476 2.083773 8.008771 6.052410 5.200372 5.648971 3.379251 7.546273 6.060294 7.082126 1.100937 8.796373 8.554775 2.498126 7.922550 8.121854 7.974819 5.601711 6.711770 6.837371 1.809645 1.809431 0.000000 4.299303 3.627536 8.333259 8.190833 5.920414 7.947523 2.128358 6.662550 7.914212 5.566142 7.267772 6.775809 9.207155 3.182207 9.418284 1.106403 2.787101 7.452549 7.455933 5.864297 7.385199 10.050693 9.330808 9.417651 9.881149 9.768749 9.855086 0.000000 4.353866 3.585693 7.032122 7.757723 5.344210 7.043133 2.127067 6.700673 7.769044 5.390316 6.634992 7.179746 9.195090 3.167664 8.511821 1.106231 2.797402 6.307900 7.964272 6.455962 7.769520 9.898307 9.479205 9.482048 9.004185 9.002430 8.791096 1.798533 0.000000 3.922470 2.367515 6.981857 7.236033 4.965415 6.739970 2.107133 6.093668 7.166575 4.887460 6.218376 6.515005 8.532255 2.489463 8.183431 1.099799 3.430434 6.159387 7.104320 5.773556 7.301360 9.269542 8.628065 8.941205 8.792272 8.463987 8.548252 1.800163 1.796722 0.000000 3.573049 4.343158 7.240541 7.081442 4.867437 6.778075 2.119535 5.799556 6.915075 4.662626 6.145071 6.135786 8.238420 3.258079 8.192028 2.745854 1.106571 6.354348 7.126396 5.483080 6.386848 8.975009 8.709946 8.255258 8.373263 8.810656 8.627987 3.100054 2.576295 3.745243 0.000000 3.398549 4.331722 8.442210 7.421821 5.388099 7.611472 2.128770 5.618295 6.937303 4.744164 6.708083 5.518872 8.103626 3.216808 9.019938 2.829528 1.107237 7.414132 6.417330 4.644305 5.769060 8.994259 8.402728 8.029091 9.190753 9.476949 9.610181 2.657099 3.243121 3.799593 1.795712 0.000000 2.232216 3.882705 7.127016 5.843746 3.924194 6.092243 2.115136 4.239480 5.438261 3.337071 5.161947 4.421736 6.650017 2.635494 7.441067 3.435432 1.097192 6.045875 5.448930 3.813337 4.601393 7.461075 7.105629 6.578056 7.513102 7.950523 8.074801 3.795934 3.759244 4.218165 1.795871 1.794334 0.000000 4.164730 3.825122 2.090436 3.920474 2.302315 2.095729 4.650596 4.736515 4.800793 3.589648 2.567393 6.121862 6.240067 3.951734 3.444363 5.275657 5.345264 1.104010 6.770274 6.223463 6.726439 6.418374 6.786418 6.878181 4.101493 4.076328 3.587732 6.359725 5.207275 5.093514 5.356227 6.415800 5.157981 0.000000 0.4859783 0.2947660 0.1978251 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8748 LenP2D= 28131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.17D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -871.934749004079 -871.713997814357 0.220751189722 -872.216644156907 -0.502646342550 -872.275790014182 -0.059145857275 -872.352509700433 -0.076719686251 -872.359714895531 -0.007205195098 -872.361039447824 -0.001324552292 -872.361129583137 -0.000090135313 -872.361146536758 -0.000016953622 -872.361076276183 0.000070260575 -872.361076200294 0.000000075889 -872.361076864122 -0.000000663827 -872.361077104658 -0.000000240536 -872.361077142246 -0.000000037589 -872.361077144712 -0.000000002466 -872.361077144981 -0.000000000269 -872.361077145049 -0.000000000068 -872.361077145039 0.000000000010 -872.361077145 18 8.687689091962e+02 -4.761128589649e+03 1.657845964335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.17148994e-01 1.24574860e+00 -1.41766460e+00 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014946473 0.009455772 -0.005101069 0.002352305 -0.025903817 0.063307944 -0.028464426 -0.065419570 -0.005294852 -0.003692232 -0.019163123 0.000159409 -0.009008541 0.004917003 -0.001332192 0.003790142 0.007035627 0.001592578 -0.011371549 -0.009441772 -0.001754277 -0.001135698 -0.003768347 0.001625869 -0.002031879 -0.012102385 -0.001284107 -0.022972858 -0.011359636 -0.006354219 0.014550866 0.011270508 0.002821826 0.011209035 0.007458026 0.004149390 -0.009416451 0.009688967 -0.002114065 0.009543848 0.017194027 -0.053105719 -0.002359494 -0.002389104 0.000072851 0.008549720 0.003117197 0.005657624 0.003600472 0.007506372 -0.000514300 0.013182979 0.058276993 0.000402002 -0.002681134 0.003823146 0.001494928 -0.001150423 -0.001230413 -0.000673217 -0.000532075 0.004382382 -0.003760382 0.002920863 -0.004235218 0.000711083 0.001636077 0.003318166 0.002518467 0.002878193 0.003573409 -0.001490775 0.001699953 0.000767889 0.000987471 0.002296660 0.000490567 -0.000454702 0.006175412 0.001933506 0.001491468 -0.000177829 -0.000231093 -0.001267280 -0.003264514 -0.000121455 -0.002167609 -0.002416504 0.003799675 -0.003431203 -0.001587829 -0.002106319 0.000696828 0.000890630 -0.001573093 0.001405952 0.000687154 -0.004200698 0.000733280 0.001352656 0.005236812 0.000270999 0.065419570 0.013927334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.375964050545 -872.375977897857 -0.000013847311 -872.375977752238 0.000000145618 -872.375977960466 -0.000000208228 -872.375977985901 -0.000000025435 -872.375977989541 -0.000000003640 -872.375977989707 -0.000000000166 -872.375977989735 -0.000000000028 -872.375977989753 -0.000000000018 -872.375977990 9 8.684125129025e+02 -4.710500247174e+03 1.632883408084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817710 -18.753336 -18.745520 -14.054589 -14.051773 -14.015898 -14.009318 -10.054912 -10.017563 -10.015825 -9.992906 -9.969576 -9.941123 -9.937931 -9.936667 -9.920228 -9.906885 -9.904530 -1.023540 -0.959514 -0.951249 -0.928124 -0.878867 -0.858496 -0.830531 -0.751427 -0.685268 -0.674517 -0.669451 -0.658394 -0.635895 -0.598997 -0.586833 -0.534670 -0.522625 -0.497930 -0.488689 -0.475993 -0.443281 -0.440081 -0.429706 -0.414190 -0.406554 -0.403858 -0.394854 -0.381069 -0.378067 -0.372154 -0.370130 -0.367649 -0.364152 -0.359202 -0.357614 -0.353444 -0.349513 -0.344035 -0.339363 -0.332235 -0.302227 -0.276602 -0.272654 -0.254713 -0.236975 -0.221708 -0.215278 -0.208587 -0.204099 -0.077602 -0.066537 -0.021671 -0.014191 0.042984 0.067149 0.072280 0.077834 0.090542 0.092469 0.096884 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57.395594 57.397410 57.400471 57.391533 57.404869 57.396763 57.396981 57.389809 57.394306 57.391355 80.072862 80.073171 80.074200 80.069296 105.847309 105.846225 105.840963 8.684125129025D+02 PT5844.400S 2017-10-10T14:12:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.307647 -0.163517 -0.204900 -0.076728 -0.131347 -0.152829 -0.107599 0.126451 0.151700 0.184497 0.040923 -0.805934 -0.777159 0.202147 -0.620116 -0.609329 -0.611700 -0.076912 0.232269 0.270715 0.230806 0.259213 0.235241 0.229044 0.244394 0.250363 0.262274 0.234903 0.237029 0.272640 0.247395 0.228401 0.262497 0.242817 0.00000 -14.01590 -14.00932 -10.05491 -10.01756 -10.01583 -9.99291 -9.96958 -9.94112 -9.93793 -9.93667 -9.92023 -9.90689 -9.90453 -1.02354 -0.95951 -0.95125 -0.92812 -0.87887 -0.85850 -0.83053 -0.75143 -0.68527 -0.67452 -0.66945 -0.65839 -0.63589 -0.59900 -0.58683 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13231 0.85937 0.94165 0.89891 1.04211 1.16189 1.23929 0.26215 0.36798 0.43641 1.13253 0.85916 0.97590 0.85175 1.17211 1.17626 1.03333 0.39044 0.39624 0.25090 1.13255 0.85917 0.97716 0.85457 1.23938 1.13278 0.99525 0.37230 0.30458 0.37694 1.15972 0.83030 0.88419 0.74825 1.14876 0.91556 0.87789 0.29728 -0.10062 0.30576 1.15962 0.83041 0.87751 0.72143 0.94754 1.11950 0.90510 -0.05712 0.24890 0.30325 1.15921 0.83101 0.82948 0.69173 0.96816 0.97489 1.13993 0.07013 0.05027 0.42204 1.15914 0.83123 0.82057 0.66237 1.03316 1.06769 0.98985 0.19500 0.24828 0.11445 1.17431 0.81397 0.74828 0.42046 0.90840 0.89248 0.80766 -0.07965 -0.04601 0.22467 1.17448 0.81395 0.77099 0.36910 0.90705 0.89414 0.73340 0.07779 -0.08764 0.20683 1.17442 0.81395 0.78014 0.28615 0.77441 0.93723 0.80773 -0.02737 0.11183 0.18744 1.17435 0.81433 0.77920 0.25535 0.86883 0.87254 0.81221 0.12490 0.06266 0.19290 1.17417 0.81432 0.72132 0.73530 0.92223 0.89235 0.92414 0.20817 0.18631 0.21468 1.17418 0.81429 0.72539 0.71848 0.93445 0.88323 0.92206 0.22989 0.15752 0.20771 1.17453 0.81432 0.79528 0.15902 0.83373 0.78240 0.84348 0.08490 0.14709 0.08710 1.17423 0.81437 0.73600 0.69654 0.74282 0.98826 0.96274 0.08531 0.19524 0.22043 1.17425 0.81437 0.73373 0.70020 0.89997 0.84667 0.94328 0.15960 0.13245 0.19536 1.17425 0.81442 0.73473 0.69883 0.95367 0.95283 0.78391 0.20289 0.19718 0.09297 1.17456 0.81419 0.79638 0.40053 0.97061 0.82200 0.70750 0.15640 0.07236 0.16412 0.50795 0.26284 0.50691 0.23307 0.50679 0.25902 0.50682 0.23592 0.50536 0.25778 0.50669 0.26551 0.50956 0.24689 0.50914 0.24225 0.50439 0.23429 0.51039 0.26223 0.51017 0.25692 0.50482 0.21655 0.51039 0.26126 0.51045 0.26060 0.50733 0.21697 0.50657 0.24695 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 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.342083 -0.238615 -0.244672 -0.067074 -0.056137 -0.136863 -0.121735 0.135418 0.139913 0.154076 0.042731 -0.792976 -0.767208 0.278145 -0.615934 -0.599873 -0.605688 -0.078646 0.229205 0.260026 0.234186 0.257259 0.236852 0.227803 0.243549 0.248613 0.261323 0.227381 0.232915 0.278638 0.228349 0.228951 0.275697 0.246474 0.00000 1.64754116e+00 1.86976601e+00 -8.94568039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1876 4.7525 -2.2738 6.7300 -89.1132 -108.4943 -109.4865 -16.5715 -6.4628 1.9542 13.2514 -6.1296 -7.1218 -16.5715 -6.4628 1.9542 48.9375 74.5748 -42.0644 45.0788 -17.2204 -21.4137 -16.8535 -4.3079 -2.7986 4.4405 -3765.4294 -2716.5917 -389.7487 -46.7183 -68.1119 -122.2282 -31.7444 -70.0961 -15.2307 -1210.5304 -763.6425 -481.8937 -16.7804 -27.1310 47.9404 0 -872.375978 5.411E-9 1.681E-5 9.8521242,-4.5572354,-5.2948888,-12.3205373,-4.8049676,1.452864 C01 [X(C11H16N4O3)] 1.6475412 1.869766 -0.894568 @ 0.000022466 -0.000052295 0.000063944 -0.000013831 -0.000021124 0.000025704 0.000014579 0.000017588 0.000005706 -0.000000003 0.000015791 0.000020724 0.000004888 -0.000015233 -0.000003212 0.000009369 -0.000014967 -0.000006586 -0.000005860 0.000007652 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0.000002760 -0.000004083 0.000002509 236.14269999999988 AuxInfo=1/0/N:12,13,16,17,15,18,8,9,10,11,14,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1,17.1/rA:34OO1O1N2N2NNC3C3C3C3CCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1s5s8;s4s5s6;s8;s9;s1s2s7;s6;s7;s7;s3s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000185602 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:12,13,16,17,15,18,8,9,10,11,14,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1,17.1/rA:34OO1O1N2N2NNC3C3C3C3CCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1s5s8;s4s5s6;s8;s9;s1s2s7;s6;s7;s7;s3s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7530.inp" -scrdir="/scratch/" chk=000185602-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 000185602 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 16 16 16 14 14 14 14 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 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000108 0.000036 0.024487 0.008760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.275713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.8283509274 212 496 212 67 67 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 34 34 34 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 0 236.14269999999988 AuxInfo=1/0/N:12,13,16,17,15,18,8,9,10,11,14,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1,17.1/rA:34OO1O1N2N2NNC3C3C3C3CCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1s5s8;s4s5s6;s8;s9;s1s2s7;s6;s7;s7;s3s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372002 0.000000 6.171094 5.782712 0.000000 4.154529 5.045060 4.712900 0.000000 2.350105 3.038389 4.036301 2.426198 0.000000 4.728220 4.923785 2.349334 2.364233 2.378190 0.000000 2.322428 2.352119 6.716064 6.167358 3.893810 6.027554 0.000000 2.420551 3.990179 6.282368 2.449977 2.448334 4.164839 4.732693 0.000000 3.682863 4.944624 5.926925 1.371363 2.781444 3.611478 5.931135 1.425677 0.000000 1.403124 2.882489 5.382349 2.752665 1.346919 3.590758 3.545480 1.420034 2.394639 0.000000 3.582693 4.185012 3.622769 1.364386 1.365154 1.412172 5.257978 2.752742 2.332728 2.302055 0.000000 2.894012 4.614696 7.765795 3.842101 3.827662 5.675112 5.076047 1.510429 2.578721 2.570312 4.263036 0.000000 4.975104 6.283855 7.162354 2.450863 4.290632 4.813702 7.279497 2.558965 1.510388 3.809290 3.699861 3.028622 0.000000 1.458531 1.249091 6.030781 5.022966 2.855131 5.054884 1.372646 3.649544 4.789205 2.452557 4.180163 4.161149 6.148443 0.000000 6.050258 6.299799 2.837884 2.752102 3.730361 1.477744 7.488906 5.050572 4.122989 4.796836 2.494963 6.525310 4.960418 6.480657 0.000000 3.703769 2.848919 7.231851 7.351348 5.012317 6.928598 1.473846 6.060061 7.214973 4.841490 6.341303 6.402051 8.583433 2.444332 8.402145 0.000000 2.727360 3.698657 7.352683 6.578498 4.441244 6.585606 1.471574 5.018013 6.246116 3.976615 5.763296 5.201460 7.516450 2.522205 8.004043 2.508552 0.000000 4.952234 4.736049 1.258709 3.669597 2.778796 1.409695 5.701735 5.045481 4.788798 4.124243 2.457627 6.519030 6.107181 4.918525 2.494402 6.372428 6.339510 0.000000 3.769318 5.105769 8.315801 4.160394 4.519072 6.159916 5.886375 2.170895 2.848082 3.352706 4.776465 1.105399 2.882167 4.873637 6.874062 7.116892 6.154687 7.091616 0.000000 2.435426 4.120755 8.046313 4.605031 4.018178 6.140662 4.337677 2.159442 3.473488 2.673650 4.754330 1.100755 4.103532 3.565418 7.160111 5.609794 4.465990 6.787825 1.789877 0.000000 3.532127 5.534025 8.304966 4.257960 4.439059 6.178121 5.660095 2.175273 2.976723 3.246196 4.788921 1.107348 3.140496 4.916150 6.938547 7.055398 5.508828 7.076143 1.779304 1.785070 0.000000 5.812225 6.992482 7.021711 2.498575 4.742163 4.714770 8.075336 3.454175 2.145250 4.537620 3.860300 4.108299 1.100051 6.925556 4.530455 9.355664 8.332216 6.094999 3.965841 5.172911 4.178315 0.000000 5.266926 6.341424 7.770549 3.155781 4.813321 5.455569 7.536284 2.913720 2.169030 4.209849 4.327011 3.065230 1.106955 6.341782 5.627174 8.769413 7.896921 6.705445 2.525818 4.079378 3.362929 1.792477 0.000000 5.174933 6.806436 7.887366 3.233539 4.822739 5.552214 7.491588 2.849823 2.173979 4.173406 4.389648 2.928453 1.105707 6.488315 5.744656 8.869741 7.525876 6.809067 2.884239 4.021458 2.645880 1.798906 1.777187 0.000000 6.271132 6.894140 3.603382 2.733437 4.059582 2.129180 7.860752 5.062612 4.020276 4.985229 2.794979 6.476670 4.680967 6.905456 1.101968 8.897407 8.193556 3.230083 6.864321 7.203655 6.718410 4.144637 5.496484 5.320598 0.000000 6.317569 6.425945 3.588535 2.713404 4.090097 2.129028 7.883188 5.062624 4.007187 5.003466 2.800707 6.471392 4.650204 6.749609 1.101861 8.782787 8.509235 3.213068 6.643855 7.163782 6.960742 4.140573 5.151924 5.563824 1.785470 0.000000 6.811122 6.847878 2.311984 3.829823 4.461476 2.083773 8.008771 6.052409 5.200371 5.648971 3.379251 7.546273 6.060294 7.082127 1.100937 8.796373 8.554776 2.498127 7.922550 8.121854 7.974819 5.601710 6.711770 6.837370 1.809645 1.809431 0.000000 4.299303 3.627536 8.333259 8.190833 5.920414 7.947523 2.128358 6.662550 7.914212 5.566141 7.267772 6.775809 9.207155 3.182206 9.418283 1.106403 2.787101 7.452548 7.455933 5.864297 7.385199 10.050692 9.330808 9.417650 9.881149 9.768749 9.855086 0.000000 4.353866 3.585694 7.032122 7.757723 5.344211 7.043133 2.127068 6.700674 7.769044 5.390316 6.634992 7.179747 9.195091 3.167664 8.511821 1.106232 2.797402 6.307900 7.964273 6.455962 7.769520 9.898307 9.479205 9.482048 9.004185 9.002430 8.791096 1.798534 0.000000 3.922469 2.367515 6.981857 7.236032 4.965415 6.739969 2.107132 6.093668 7.166575 4.887460 6.218376 6.515005 8.532255 2.489462 8.183431 1.099799 3.430433 6.159386 7.104320 5.773555 7.301359 9.269542 8.628065 8.941204 8.792271 8.463987 8.548251 1.800163 1.796723 0.000000 3.573049 4.343158 7.240542 7.081442 4.867438 6.778074 2.119535 5.799557 6.915076 4.662626 6.145071 6.135786 8.238421 3.258079 8.192028 2.745854 1.106570 6.354348 7.126396 5.483080 6.386849 8.975009 8.709947 8.255258 8.373263 8.810657 8.627987 3.100054 2.576294 3.745242 0.000000 3.398548 4.331721 8.442211 7.421820 5.388099 7.611471 2.128770 5.618295 6.937302 4.744164 6.708082 5.518871 8.103626 3.216807 9.019938 2.829528 1.107237 7.414132 6.417330 4.644304 5.769059 8.994258 8.402727 8.029090 9.190752 9.476949 9.610181 2.657100 3.243121 3.799593 1.795713 0.000000 2.232215 3.882705 7.127016 5.843746 3.924194 6.092242 2.115136 4.239480 5.438260 3.337070 5.161946 4.421735 6.650016 2.635493 7.441066 3.435432 1.097193 6.045874 5.448929 3.813336 4.601392 7.461074 7.105629 6.578055 7.513101 7.950522 8.074801 3.795934 3.759245 4.218165 1.795872 1.794334 0.000000 4.164730 3.825122 2.090436 3.920474 2.302315 2.095729 4.650596 4.736515 4.800793 3.589648 2.567393 6.121862 6.240067 3.951734 3.444363 5.275658 5.345265 1.104010 6.770275 6.223462 6.726439 6.418374 6.786419 6.878181 4.101493 4.076328 3.587732 6.359725 5.207275 5.093514 5.356226 6.415799 5.157980 0.000000 C11H16N4O3 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 0 236.14269999999988 AuxInfo=1/0/N:12,13,16,17,15,18,8,9,10,11,14,4,5,7,6,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,16.1,17.1/rA:34OO1O1N2N2NNC3C3C3C3CCC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s1s5s8;s4s5s6;s8;s9;s1s2s7;s6;s7;s7;s3s6;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4859783 0.2947660 0.1978251 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= 9870 NPrTT= 50512 LenC2= 8748 LenP2D= 28131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.17D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -871.949357976301 -871.189458824544 0.759899151757 -871.841002576261 -0.651543751717 -872.236469058821 -0.395466482560 -872.319213768880 -0.082744710059 -872.365705989350 -0.046492220471 -872.374780466033 -0.009074476683 -872.375846924544 -0.001066458511 -872.375953500884 -0.000106576339 -872.375964784334 -0.000011283450 -872.375984984145 -0.000020199811 -872.375984747176 0.000000236969 -872.375985425687 -0.000000678512 -872.375985542276 -0.000000116589 -872.375985596901 -0.000000054624 -872.375985600344 -0.000000003444 -872.375985600661 -0.000000000317 -872.375985600675 -0.000000000015 -872.375985600681 -0.000000000005 -872.375985601 19 8.684124421702e+02 -4.710500026661e+03 1.632883247963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736112. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 4.16D+02 1.47D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.37D+02 1.99D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 5.11D-01 5.45D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 2.74D-04 1.62D-03. 68 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 3.89D-08 1.55D-05. 9 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 2.62D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 5.99D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.476 -0.796 205.062 -7.137 -0.378 102.045 327.351 -11.894 383.321 -23.088 3.110 182.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2234.900S 2017-10-10T14:22:41.000+02:00 -18.81773 -18.75333 -18.74552 -14.05458 -14.05177 -14.01590 -14.00933 -10.05491 -10.01757 -10.01583 -9.99291 -9.96958 -9.94112 -9.93793 -9.93667 -9.92023 -9.90689 -9.90453 -1.02354 -0.95951 -0.95125 -0.92813 -0.87886 -0.85850 -0.83053 -0.75143 -0.68527 -0.67452 -0.66945 -0.65839 -0.63589 -0.59900 -0.58684 -0.53467 -0.52263 -0.49793 -0.48869 -0.47599 -0.44328 -0.44008 -0.42971 -0.41419 -0.40655 -0.40386 -0.39486 -0.38107 -0.37807 -0.37215 -0.37013 -0.36765 -0.36415 -0.35920 -0.35761 -0.35344 -0.34952 -0.34403 -0.33936 -0.33224 -0.30223 -0.27661 -0.27266 -0.25472 -0.23697 -0.22171 -0.21528 -0.20859 -0.20410 -0.07761 -0.06654 -0.02168 -0.01419 0.04298 0.06715 0.07228 0.07783 0.09055 0.09247 0.09688 0.10202 0.10936 0.11456 0.12306 0.13453 0.13678 0.14154 0.14811 0.15207 0.16178 0.16415 0.16915 0.17663 0.17913 0.18396 0.18859 0.18928 0.19293 0.19791 0.20220 0.21354 0.21451 0.21904 0.23210 0.23863 0.24520 0.25569 0.26423 0.27157 0.27295 0.27521 0.28260 0.28641 0.29436 0.31258 0.31809 0.31951 0.32631 0.33036 0.33627 0.35323 0.35840 0.36941 0.37356 0.38467 0.38861 0.39353 0.40100 0.40596 0.42459 0.43191 0.43592 0.45917 0.47340 0.49477 0.50087 0.50483 0.53327 0.54457 0.56947 0.57225 0.59153 0.60804 0.62125 0.63209 0.64369 0.66793 0.67965 0.68492 0.72443 0.73065 0.74308 0.75135 0.76531 0.78597 0.79932 0.81446 0.82873 0.84516 0.85819 0.86917 0.88043 0.89845 0.91029 0.91672 0.92077 0.93533 0.95410 0.99429 1.00874 1.01936 1.04561 1.05675 1.07370 1.07897 1.08788 1.10054 1.11061 1.12011 1.12856 1.13467 1.16722 1.18562 1.19775 1.22238 1.23201 1.26658 1.28424 1.33466 1.36639 1.39092 1.46505 1.49031 1.64453 1.67830 1.75771 22.33033 22.36771 22.43916 22.45054 22.51008 22.54563 22.56506 22.56872 22.61133 22.62966 22.72648 31.45593 31.47588 31.53886 31.55087 41.53037 41.53267 41.54449 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 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.342090 -0.238625 -0.244658 -0.067144 -0.056262 -0.136866 -0.121598 0.135484 0.139910 0.154058 0.042948 -0.793045 -0.767234 0.278089 -0.615864 -0.600083 -0.605739 -0.078725 0.229212 0.260074 0.234210 0.257280 0.236876 0.227808 0.243537 0.248594 0.261282 0.227414 0.232969 0.278689 0.228363 0.228941 0.275694 0.246500 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 O O O N N N N C C C C C C C C C C C -0.342090 -0.238625 -0.244658 -0.067144 -0.056262 -0.136866 -0.121598 0.135484 0.139910 0.154058 0.042948 -0.069549 -0.045269 0.278089 0.137548 0.138989 0.127259 0.167775 0.00000 -1.32825128e+00 2.07318447e+00 9.73948199e-01 2.00476307e+02 -7.95648044e-01 2.05061542e+02 -7.13674904e+00 -3.78274580e-01 1.02044727e+02 -3.8167 -0.0002 0.0009 0.0010 2.3091 6.7525 23.9736 30.5664 54.6532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9168 30.5519 54.6488 60.3621 75.7349 81.7548 104.2469 116.9233 126.9018 138.3222 145.2823 157.8779 166.9051 206.4425 229.6864 242.5010 250.5234 281.2133 302.5680 312.1250 324.8471 366.5376 371.0062 387.5099 392.1316 437.2636 535.1462 537.2689 586.3114 601.0396 611.9866 667.7782 686.5453 725.6048 762.8316 776.4693 792.0257 875.3171 908.1524 966.1917 971.9730 995.1690 1025.1191 1037.2229 1055.6850 1056.8308 1075.6571 1097.9240 1105.7567 1128.9699 1137.5337 1149.6684 1202.1297 1242.8251 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