Gaussian 09 GINC-KIMIK2080 CBGUSER 000291919 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.1622999999998 0 1 AuxInfo=1/0/N:23,22,21,20,18,15,16,19,14,17,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:33O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s12;s13;s10s15s16;s14;s18;s14;s19;s20s21;s19;s7;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6186.inp" -scrdir="/scratch/" chk=000291919.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291919 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 6 7 7 7 8 9 10 11 11 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 23 8 9 8 9 10 10 11 14 24 12 13 17 12 13 15 16 18 20 17 25 17 26 19 27 21 23 22 28 22 29 30 31 32 33 1.2148 1.2171 1.2313 1.2148 1.218 1.2182 1.3547 1.4529 1.0534 1.4609 1.4798 1.4701 1.4526 1.4461 1.3997 1.3877 1.4014 1.4004 1.3982 1.1086 1.4093 1.1065 1.4036 1.089 1.4068 1.4906 1.3994 1.089 1.3953 1.09 1.0917 1.1033 1.0995 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 1 1 3 2 2 4 5 5 6 7 7 12 8 8 11 9 9 11 7 7 18 12 12 17 13 13 17 10 10 15 14 14 19 18 18 21 14 14 22 19 19 22 20 20 21 19 19 19 31 31 32 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 24 24 3 12 12 4 13 13 6 17 17 12 13 13 11 15 15 11 16 16 18 20 20 17 25 25 17 26 26 15 16 16 19 27 27 21 23 23 22 28 28 22 29 29 21 30 30 31 32 33 32 33 33 126.8714 118.8581 114.2655 123.8973 118.0612 118.0415 125.8557 116.686 117.4067 125.6345 117.2048 117.1605 119.703 124.4238 115.7647 122.6667 116.6549 120.675 122.5491 115.9105 121.4054 119.504 118.3588 122.0193 120.4572 119.8457 119.6968 120.0447 120.6318 119.3081 120.0722 119.6882 120.203 118.9665 120.9992 120.0343 119.5219 119.7186 120.7551 118.2792 121.2807 120.4256 120.5041 119.7747 119.7197 120.7042 119.3929 119.9016 110.6625 112.2369 113.0107 106.8936 106.7706 106.9067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 24 24 11 11 24 24 1 1 3 3 2 2 4 4 5 5 6 6 7 7 13 13 7 7 12 12 8 8 11 11 9 9 11 11 7 7 20 20 7 7 18 18 12 12 25 25 13 13 26 26 14 14 27 27 18 18 23 23 18 18 18 21 21 21 14 14 28 28 19 19 29 29 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 12 13 12 13 18 20 18 20 11 15 11 15 11 16 11 16 15 16 15 16 8 15 8 15 9 16 9 16 17 25 17 25 17 26 17 26 19 27 19 27 22 28 22 28 10 16 10 16 10 15 10 15 21 23 21 23 22 29 22 29 31 32 33 31 32 33 21 30 21 30 20 30 20 30 -169.1196 6.9264 11.745 -172.209 56.8394 -127.0277 -123.9912 52.1416 -176.0693 4.6022 3.8996 -175.4289 -142.7994 41.3723 39.6588 -136.1695 1.5586 179.3621 -178.5925 -0.789 -14.5109 164.7913 169.1102 -11.5876 21.8976 -162.4992 -161.9158 13.6875 -178.1733 2.0016 2.484 -177.3411 169.3055 -9.2543 -6.5746 174.8655 176.8525 -3.0762 0.8663 -179.0624 -176.6336 4.7484 -0.6033 -179.2213 -176.8813 5.3267 2.9441 -174.8479 178.8799 -3.3196 -2.5413 175.2593 -0.6457 178.6048 179.2837 -1.4658 0.1937 179.74 -179.0489 0.4973 -73.4376 45.8839 166.8797 105.8035 -134.8749 -13.8792 0.1272 -179.4459 178.7574 -0.8156 0.0695 179.6404 -179.477 0.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10765 LenP2D= 34705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.43D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.00763 0.00768 0.00888 0.01079 0.01499 0.01550 0.01561 0.01608 0.01678 0.01775 0.01922 0.02016 0.02027 0.02054 0.02065 0.02074 0.02090 0.02092 0.02104 0.02118 0.02126 0.02228 0.03598 0.05131 0.07176 0.07336 0.09223 0.09673 0.09803 0.15723 0.15915 0.15962 0.15984 0.15999 0.15999 0.16000 0.16000 0.16003 0.16240 0.20802 0.21999 0.22970 0.23024 0.23403 0.23467 0.23689 0.24280 0.24707 0.24934 0.24984 0.24997 0.25002 0.25003 0.25039 0.25246 0.26343 0.30526 0.32746 0.33008 0.33310 0.33323 0.33733 0.33851 0.34051 0.34620 0.34809 0.34911 0.34949 0.35157 0.36147 0.36455 0.36987 0.39324 0.41389 0.41566 0.42631 0.43545 0.44799 0.45338 0.45437 0.45662 0.46205 0.47177 0.48541 0.57591 0.64257 0.87162 0.93009 0.96208 0.96622 0.97395 0.97717 RFO step: Lambda=-9.89091749D-07. 1 2 3 0.00276702 0.00000374 0.00000000 0.00000253 0.00000020 0.00000020 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 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 2.42867 2.43921 2.48300 2.43574 2.44013 2.44263 2.58242 2.70561 1.96761 2.77534 2.80076 2.78588 2.75662 2.73878 2.65584 2.63672 2.67612 2.67651 2.64879 2.06603 2.66733 2.06674 2.67467 2.07247 2.68149 2.86741 2.66190 2.06927 2.67160 2.07078 2.06911 2.09158 2.08805 2.08435 2.25736 1.96066 2.05803 2.13265 2.08130 2.06922 2.17841 2.05431 2.04968 2.17488 2.05690 2.05141 2.10839 2.17768 1.99671 2.12606 2.02225 2.13460 2.11698 2.01263 2.14739 2.11647 2.05868 2.10434 2.08603 2.09115 2.10592 2.08052 2.10148 2.10025 2.08741 2.08291 2.11227 2.10379 2.09889 2.08028 2.06850 2.09849 2.11617 2.07698 2.09532 2.11057 2.10915 2.08330 2.09073 2.10298 2.08724 2.09293 1.93041 1.94851 1.94696 1.86978 1.87959 1.88535 -2.76878 0.34092 0.24011 -2.93338 0.66926 -2.56414 -2.33338 0.71640 3.03263 -0.08433 -0.11241 3.05381 -2.55267 0.70478 0.62936 -2.39637 0.00498 3.10986 -3.14006 -0.03518 -0.11255 3.00282 3.05782 -0.11000 0.29766 -2.96891 -2.87401 0.14260 3.13003 0.00235 0.01320 -3.11448 2.94679 -0.14849 -0.07669 3.11122 3.08831 -0.03013 0.04091 -3.07752 -3.07530 0.09303 -0.02485 -3.13970 -3.11614 0.06280 0.01142 -3.09283 -3.13662 -0.03228 -0.04131 3.06303 -0.02975 3.10491 3.08893 -0.05960 0.00355 -3.13426 -3.13104 0.01434 -1.28838 0.79187 2.90320 1.84608 -2.35685 -0.24552 -0.00140 -3.13442 3.11322 -0.01981 0.01203 -3.13815 -3.13336 -0.00036 0.00004 0.00010 -0.00019 -0.00005 -0.00001 -0.00005 0.00005 -0.00014 0.00020 0.00021 0.00021 0.00013 -0.00007 0.00001 0.00004 0.00009 -0.00001 -0.00002 -0.00004 0.00005 -0.00006 0.00001 -0.00005 -0.00001 -0.00006 -0.00003 -0.00007 -0.00004 -0.00009 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00017 0.00019 -0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00010 0.00010 0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00006 -0.00011 0.00006 0.00012 -0.00016 0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00006 0.00002 0.00004 -0.00004 -0.00002 0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00002 0.00004 0.00003 -0.00001 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00003 0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00009 0.00005 0.00002 -0.00008 -0.00010 -0.00009 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 0.00007 -0.00007 0.00000 0.00007 -0.00005 0.00005 0.00000 -0.00005 0.00002 0.00003 -0.00002 -0.00004 0.00005 0.00007 -0.00002 -0.00005 -0.00001 0.00006 -0.00005 -0.00003 0.00003 0.00001 0.00005 -0.00003 -0.00002 0.00005 -0.00003 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0.00014 -0.00018 0.00006 -0.00008 -0.00003 -0.00013 -0.00007 -0.00015 -0.00008 -0.00015 -0.00003 -0.00007 -0.00016 -0.00013 -0.00010 -0.00053 0.00114 -0.00051 0.00033 -0.00017 -0.00016 0.00021 -0.00055 0.00034 0.00034 -0.00016 -0.00017 0.00008 0.00023 -0.00036 -0.00010 -0.00030 0.00038 0.00054 -0.00067 0.00035 0.00015 -0.00007 0.00000 -0.00031 0.00024 0.00007 -0.00039 0.00017 0.00027 -0.00021 -0.00011 0.00032 -0.00001 -0.00003 0.00004 -0.00001 0.00009 -0.00008 -0.00004 0.00003 0.00001 0.00002 0.00006 -0.00008 0.00007 0.00001 -0.00008 -0.00009 -0.00012 0.00008 0.00008 0.00001 0.00005 0.00072 -0.00161 0.00163 -0.00070 -0.00127 -0.00016 -0.00234 -0.00122 -0.00072 0.00054 -0.00024 0.00103 0.00329 0.00128 0.00306 0.00105 -0.00027 0.00006 0.00013 0.00046 -0.00071 -0.00207 0.00138 0.00002 0.00033 0.00242 -0.00186 0.00023 -0.00146 -0.00080 -0.00018 0.00048 0.00176 0.00081 -0.00029 -0.00125 0.00037 0.00020 -0.00077 -0.00094 -0.00059 -0.00049 0.00053 0.00063 0.00049 0.00016 -0.00018 -0.00050 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-0.00082 -0.00154 -0.00041 -0.00249 -0.00136 -0.00048 0.00093 -0.00003 0.00138 0.00360 0.00158 0.00340 0.00138 -0.00024 0.00017 0.00002 0.00043 -0.00063 -0.00214 0.00160 0.00008 0.00041 0.00253 -0.00192 0.00020 -0.00163 -0.00091 -0.00021 0.00051 0.00173 0.00087 -0.00034 -0.00121 0.00037 0.00015 -0.00079 -0.00100 -0.00056 -0.00048 0.00057 0.00064 0.00051 0.00011 -0.00021 -0.00062 -0.00025 0.00016 0.00062 0.00102 0.00042 0.00031 0.00063 0.00053 0.00016 -0.00018 0.00026 -0.00007 -0.00068 -0.00071 -0.00068 -0.00078 -0.00081 -0.00078 0.00000 -0.00015 -0.00007 -0.00022 -0.00037 -0.00021 -0.00003 0.00012 2.42870 2.43930 2.48274 2.43566 2.44010 2.44255 2.58265 2.70521 1.96805 2.77605 2.80156 2.78645 2.75635 2.73877 2.65588 2.63687 2.67612 2.67645 2.64870 2.06618 2.66716 2.06679 2.67459 2.07244 2.68136 2.86733 2.66175 2.06919 2.67144 2.07074 2.06904 2.09142 2.08791 2.08424 2.25678 1.96177 2.05760 2.13291 2.08113 2.06914 2.17857 2.05382 2.05002 2.17516 2.05676 2.05126 2.10845 2.17788 1.99641 2.12603 2.02192 2.13492 2.11750 2.01203 2.14768 2.11659 2.05864 2.10435 2.08576 2.09136 2.10597 2.08017 2.10162 2.10049 2.08722 2.08282 2.11256 2.10377 2.09884 2.08035 2.06851 2.09858 2.11608 2.07693 2.09535 2.11058 2.10916 2.08338 2.09064 2.10304 2.08726 2.09285 1.93032 1.94840 1.94707 1.86986 1.87958 1.88537 -2.76793 0.33929 0.24177 -2.93420 0.66772 -2.56456 -2.33587 0.71504 3.03215 -0.08340 -0.11244 3.05519 -2.54907 0.70636 0.63276 -2.39499 0.00474 3.11002 -3.14004 -0.03475 -0.11318 3.00068 3.05941 -0.10992 0.29808 -2.96637 -2.87593 0.14280 3.12840 0.00144 0.01300 -3.11397 2.94853 -0.14762 -0.07703 3.11001 3.08868 -0.02998 0.04012 -3.07853 -3.07585 0.09255 -0.02428 -3.13906 -3.11563 0.06290 0.01121 -3.09345 -3.13687 -0.03212 -0.04069 3.06405 -0.02933 3.10522 3.08956 -0.05907 0.00370 -3.13444 -3.13078 0.01427 -1.28906 0.79117 2.90252 1.84530 -2.35766 -0.24631 -0.00139 -3.13457 3.11315 -0.02003 0.01167 -3.13837 -3.13339 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000054 0.009533 0.002768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.448286e-06 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 2 3 4 5 6 7 7 7 8 9 10 11 11 12 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 23 8 9 8 9 10 10 11 14 24 12 13 17 12 13 15 16 18 20 17 25 17 26 19 27 21 23 22 28 22 29 30 31 32 33 1.2852 1.2908 1.3139 1.2889 1.2913 1.2926 1.3666 1.4317 1.0412 1.4686 1.4821 1.4742 1.4587 1.4493 1.4054 1.3953 1.4161 1.4163 1.4017 1.0933 1.4115 1.0937 1.4154 1.0967 1.419 1.5174 1.4086 1.095 1.4138 1.0958 1.0949 1.1068 1.105 1.103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 11 11 14 1 1 3 2 2 4 5 5 6 7 7 12 8 8 11 9 9 11 7 7 18 12 12 17 13 13 17 10 10 15 14 14 19 18 18 21 14 14 22 19 19 22 20 20 21 19 19 19 31 31 32 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 24 24 3 12 12 4 13 13 6 17 17 12 13 13 11 15 15 11 16 16 18 20 20 17 25 25 17 26 26 15 16 16 19 27 27 21 23 23 22 28 28 22 29 29 21 30 30 31 32 33 32 33 33 129.3374 112.3373 117.9167 122.1921 119.2498 118.5578 124.8138 117.7035 117.4379 124.6112 117.8516 117.5369 120.8021 124.772 114.4033 121.8145 115.8664 122.3034 121.2938 115.3154 123.0362 121.2648 117.9535 120.5698 119.5206 119.8141 120.6605 119.2048 120.406 120.3356 119.5996 119.3418 121.0244 120.5384 120.2575 119.191 118.5165 120.2347 121.2476 119.002 120.0532 120.9268 120.8455 119.3642 119.79 120.4918 119.5901 119.9163 110.6044 111.6414 111.5528 107.1303 107.6925 108.0225 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 24 24 11 11 24 24 1 1 3 3 2 2 4 4 5 5 6 6 7 7 13 13 7 7 12 12 8 8 11 11 9 9 11 11 7 7 20 20 7 7 18 18 12 12 25 25 13 13 26 26 14 14 27 27 18 18 23 23 18 18 18 21 21 21 14 14 28 28 19 19 29 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 12 13 12 13 18 20 18 20 11 15 11 15 11 16 11 16 15 16 15 16 8 15 8 15 9 16 9 16 17 25 17 25 17 26 17 26 19 27 19 27 22 28 22 28 10 16 10 16 10 15 10 15 21 23 21 23 22 29 22 29 31 32 33 31 32 33 21 30 21 30 20 30 20 -158.6394 19.5332 13.7571 -168.0703 38.3456 -146.9145 -133.693 41.0468 173.7567 -4.832 -6.4407 174.9706 -146.2574 40.381 36.0597 -137.3019 0.2851 178.1816 -179.9122 -2.0157 -6.4484 172.0491 175.1999 -6.3026 17.0549 -170.1059 -164.6687 8.1705 179.3376 0.1347 0.7565 -178.4464 168.8388 -8.5076 -4.394 178.2596 176.9471 -1.7261 2.344 -176.3291 -176.2015 5.3305 -1.4235 -179.8915 -178.5418 3.5979 0.6542 -177.206 -179.7153 -1.8496 -2.3669 175.4988 -1.7045 177.8981 176.9827 -3.4148 0.2033 -179.5798 -179.3951 0.8219 -73.8189 45.3711 166.3409 105.7727 -135.0374 -14.0675 -0.0799 -179.5891 178.3742 -1.135 0.6894 -179.803 -179.5285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.1622999999998 AuxInfo=1/0/N:23,22,21,20,18,15,16,19,14,17,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:33O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s12;s13;s10s15s16;s14;s18;s14;s19;s20s21;s19;s7;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.037141 0.000000 2.158740 6.341518 0.000000 6.314443 2.165402 5.252033 0.000000 4.745994 6.263492 6.180574 6.844219 0.000000 6.139689 4.897995 7.025852 5.981768 2.167169 0.000000 4.137608 4.044734 2.597610 3.050004 6.288214 6.297055 0.000000 1.214818 6.074334 1.231257 5.252671 4.988460 5.986386 2.928695 0.000000 6.079050 1.217065 5.277069 1.214784 5.983571 4.978921 3.044181 5.072206 0.000000 4.970585 5.101520 6.020116 5.838668 1.218020 1.218223 5.644777 4.917457 4.913347 0.000000 3.632134 3.556000 2.828164 2.925860 4.996865 4.989543 1.354741 2.556400 2.565926 4.318273 0.000000 2.297799 4.743768 2.311189 4.221976 4.128135 4.725632 2.428064 1.460938 3.824656 3.772287 1.452581 0.000000 4.741771 2.299761 4.251811 2.306643 4.719971 4.114345 2.478227 3.819646 1.479843 3.763354 1.446121 2.455082 0.000000 5.581729 3.736296 3.905339 2.771693 7.395288 7.066815 1.452861 4.371354 2.939006 6.607778 2.511595 3.808329 3.047470 0.000000 2.667962 4.971063 3.545781 4.898287 2.730692 3.563267 3.690775 2.434790 4.268345 2.485202 2.478638 1.399694 2.808390 4.956729 0.000000 4.920537 2.763130 5.016675 3.414827 3.570749 2.727859 3.713579 4.275713 2.431084 2.489908 2.471483 2.819006 1.387658 4.389825 2.433927 0.000000 4.064568 4.164573 4.733844 4.592882 2.298242 2.297872 4.184435 3.733937 3.736129 1.470079 2.850352 2.428647 2.422840 5.184312 1.398244 1.409338 0.000000 6.379716 3.372981 4.912737 3.249286 7.520430 6.954159 2.465791 5.218404 3.023244 6.652750 3.154901 4.455371 3.282521 1.401391 5.376764 4.438829 5.353533 0.000000 7.751537 3.931694 6.170837 3.907782 8.806078 8.052675 3.745507 6.576302 3.852012 7.878078 4.507560 5.845614 4.476480 2.416419 6.753502 5.597865 6.632983 1.403568 0.000000 6.364877 4.558160 4.470999 3.105042 8.566312 8.232058 2.450425 5.160752 3.730665 7.781959 3.590514 4.816636 4.123739 1.400361 6.049453 5.509611 6.338540 2.450696 2.823966 0.000000 8.337172 4.706606 6.544746 4.137506 9.812794 9.092186 4.227009 7.127643 4.473984 8.886913 5.182999 6.547679 5.262782 2.775517 7.593304 6.509910 7.569346 2.427989 1.406825 2.428837 0.000000 7.731930 4.976393 5.818884 3.785341 9.703805 9.168093 3.725687 6.523034 4.421018 8.841614 4.812901 6.116336 5.115617 2.403388 7.290643 6.469674 7.440331 2.806763 2.432853 1.399423 1.395294 0.000000 8.767043 4.351119 7.355263 4.954430 9.275779 8.339230 4.968761 7.645697 4.650500 8.314932 5.533629 6.808488 5.288637 3.783136 7.531721 6.176642 7.233643 2.503279 1.490640 4.314499 2.519111 3.800636 0.000000 3.725499 5.095007 1.816673 3.950728 6.699074 7.000133 1.053366 2.538471 4.066113 6.216657 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8.956264 8.191512 3.774720 6.509550 3.931105 7.969528 4.519482 5.832383 4.531420 2.458794 6.781952 5.678861 6.695041 1.415377 0.000000 6.409778 4.923300 4.365426 3.362277 8.779472 8.494534 2.440711 5.147902 4.022522 7.967200 3.697444 4.887924 4.344779 1.416347 6.166986 5.736756 6.509768 2.460022 2.856093 0.000000 8.306959 5.033522 6.460525 4.340588 10.018656 9.328356 4.242618 7.073712 4.717016 9.053750 5.246744 6.574887 5.427061 2.812752 7.672677 6.696598 7.707345 2.436078 1.418985 2.450278 0.000000 7.745315 5.395485 5.704681 4.097389 9.940808 9.462837 3.728529 6.493130 4.759422 9.053347 4.918727 6.181683 5.353249 2.434100 7.411129 6.722820 7.629073 2.819729 2.463605 1.408618 1.413750 0.000000 8.688033 4.378810 7.353763 4.928913 9.397688 8.414437 5.025014 7.576861 4.642229 8.364329 5.528759 6.778735 5.283513 3.847903 7.532639 6.193618 7.252144 2.543338 1.517369 4.373348 2.559246 3.859489 0.000000 3.702435 5.164627 1.735402 3.832209 6.703625 7.022430 1.041215 2.451940 4.013196 6.175144 2.008273 2.539619 3.360125 2.128364 3.940640 4.508479 4.725430 3.300794 4.500461 2.710754 4.787417 4.065426 5.808198 0.000000 2.343843 6.112920 3.923948 6.013602 2.452658 3.990045 4.619016 2.616429 5.366830 2.708999 3.493318 2.167570 3.908036 5.933176 1.093296 3.440672 2.173231 6.358351 7.765406 7.054423 8.641890 8.333834 8.509928 4.632651 0.000000 6.062212 2.513811 6.168998 3.756883 3.988548 2.440767 4.651748 5.381203 2.618150 2.708220 3.486932 3.915728 2.165094 5.167900 3.436653 1.093670 2.178934 4.954778 6.011808 6.386577 7.072417 7.235704 6.332335 5.479800 4.340548 0.000000 6.037887 3.117773 4.963940 3.461140 6.857323 6.223196 2.726082 4.957672 2.857337 5.916881 2.916402 4.067790 2.852498 2.184808 4.813918 3.815062 4.682513 1.096704 2.172599 3.452748 3.429323 3.915652 2.738067 3.594494 5.781494 4.279548 0.000000 6.197121 5.591771 4.033298 3.721692 8.942916 8.840212 2.656805 4.969139 4.541463 8.219304 3.913260 4.923499 4.735195 2.181398 6.258192 6.107420 6.751288 3.450424 3.950924 1.095012 3.447247 2.183740 5.468051 2.589961 7.064911 6.831459 4.355104 0.000000 9.384043 5.784948 7.519557 5.233401 11.031178 10.244176 5.338277 8.158073 5.621643 10.037065 6.328126 7.662383 6.434168 3.908535 8.739153 7.665465 8.722625 3.429547 2.176987 3.439601 1.095809 2.176888 2.764751 5.862509 9.714303 7.961133 4.334745 4.349503 0.000000 8.489033 6.335213 6.343371 4.872373 10.903911 10.458626 4.607002 7.251147 5.683115 10.034644 5.841198 7.057166 6.322048 3.427573 8.328005 7.704328 8.598126 3.914634 3.452419 2.169390 2.177519 1.094926 4.735290 4.799321 9.223469 8.215295 5.010443 2.512160 2.504251 0.000000 9.006499 3.748515 7.798844 4.666871 9.196012 7.970909 5.339698 7.896056 4.281883 8.078769 5.638270 6.926764 5.109145 4.251068 7.539716 5.887520 7.063298 2.953771 2.170139 4.865039 3.195859 4.430526 1.106819 6.236193 8.558257 5.843380 2.981365 5.934005 3.384352 5.303460 0.000000 8.413503 4.695577 7.274327 5.466972 9.044368 8.165062 5.145137 7.398596 4.974115 8.081117 5.534232 6.629728 5.344301 4.157848 7.295919 6.119762 7.040834 2.782513 2.181739 4.893634 3.372009 4.568668 1.104951 5.883714 8.206285 6.298211 2.621578 5.970208 3.659800 5.497203 1.779441 0.000000 9.633753 5.353014 8.185739 5.784393 10.497555 9.502431 5.908161 8.511948 5.631019 9.467025 6.533274 7.793027 6.343594 4.631703 8.599991 7.284881 8.350376 3.454039 2.179142 4.892588 2.679198 4.086037 1.102992 6.620197 9.569091 7.405268 3.789608 5.970524 2.435063 4.773697 1.784285 1.786518 0.000000 0.4028942 0.1732997 0.1347405 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= 240 240 240 240 240 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10730 LenP2D= 34464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.49D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1169.33098730642 -1169.48868647893 -0.157699172511 -1160.90332127210 8.585365206835 -1169.53653019819 -8.633208926096 -1169.87331760040 -0.336787402207 -1169.16815372681 0.705163873587 -1169.92716406321 -0.759010336395 -1169.75961410713 0.167549956077 -1170.02458938963 -0.264975282500 -1170.02855072307 -0.003961333435 -1170.02976863891 -0.001217915842 -1170.03076376002 -0.000995121108 -1170.03103077671 -0.000267016695 -1170.03108797641 -0.000057199701 -1170.03111671499 -0.000028738579 -1170.03112277915 -0.000006064157 -1170.03106983075 0.000052948397 -1170.03107126913 -0.000001438380 -1170.03106862999 0.000002639140 -1170.03107203173 -0.000003401737 -1170.03107270953 -0.000000677805 -1170.03107273422 -0.000000024685 -1170.03107273591 -0.000000001688 -1170.03107273622 -0.000000000312 -1170.03107273622 -0.000000000005 -1170.03107273618 0.000000000041 -1170.03107274 26 1.166713952780e+03 -6.570179981149e+03 2.316172824213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209116 IEndB= 209116 NGot= 402653184 MDV= 402523459 LenX= 402523459 LenY= 402460518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27501457e+00 1.09444228e-01 -3.42030343e-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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.079669773 0.053153102 0.025334423 -0.004970573 -0.058388578 -0.081756367 0.090729668 0.024964087 0.025546039 0.057748630 -0.013988066 0.082093069 -0.068305761 0.070744735 0.018273685 -0.015527594 -0.085844587 -0.049853722 0.028925304 0.001777867 0.007375501 -0.008196440 -0.059358734 -0.040906526 -0.044162994 0.060665753 -0.002496264 0.067779259 0.012563452 0.026207415 -0.001309537 0.008763947 0.003630160 -0.005618378 -0.019099852 -0.012065910 -0.007013277 0.014536778 0.001591943 -0.017531053 0.008528013 0.005451713 -0.013722793 0.009134551 0.004117892 -0.008563725 -0.010583141 -0.006796186 0.016829894 0.001366939 0.004826685 0.000086482 -0.000685740 0.001772786 0.002937205 -0.001380558 -0.003612043 0.003325462 0.001685608 0.004116132 0.003691397 -0.002581864 -0.004688551 0.007185483 -0.000479769 0.011528550 0.000924945 -0.004517510 -0.014473948 -0.014163764 -0.013012832 -0.005862746 0.007340535 -0.005705055 -0.001770701 0.002568469 0.006040718 0.004253389 -0.003253038 0.002184290 -0.002591533 -0.002220337 0.000974960 0.003035160 0.002888386 -0.001241877 -0.002138061 0.001820356 -0.000498807 0.001554370 -0.001911278 -0.001919714 -0.001011427 -0.002129048 0.002845016 -0.001739374 0.003487888 -0.000643134 0.001054446 0.090729668 0.028488048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1170.07569534937 -1170.07617369655 -0.000478347179 -1170.07603788407 0.000135812479 -1170.07617307587 -0.000135191799 -1170.07618152133 -0.000008445454 -1170.07613681122 0.000044710105 -1170.07612350374 0.000013307485 -1170.07613925254 -0.000015748801 -1170.07613934743 -0.000000094889 -1170.07614013849 -0.000000791066 -1170.07614028769 -0.000000149199 -1170.07614029012 -0.000000002422 -1170.07614029013 -0.000000000013 -1170.07614029020 -0.000000000069 -1170.07614029027 -0.000000000078 -1170.07614029032 -0.000000000041 -1170.07614029 16 1.165044374115e+03 -6.511801571929e+03 2.288133806487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209116 IEndB= 209116 NGot= 402653184 MDV= 402523459 LenX= 402523459 LenY= 402460518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833138 -18.831916 -18.829392 -18.827626 -18.818540 -18.818530 -14.244554 -14.239159 -14.231202 -14.089205 -10.044869 -10.022206 -10.018903 -10.008978 -9.987068 -9.986455 -9.985136 -9.946507 -9.937131 -9.936748 -9.935332 -9.930472 -9.911009 -1.140365 -1.138244 -1.128533 -0.985851 -0.983178 -0.973630 -0.938316 -0.867035 -0.812283 -0.805800 -0.788508 -0.732919 -0.715410 -0.701027 -0.686767 -0.674237 -0.645387 -0.602865 -0.590560 -0.564794 -0.557547 -0.536408 -0.524917 -0.521338 -0.505436 -0.502533 -0.500528 -0.490382 -0.489463 -0.486131 -0.471233 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4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13277 0.85879 0.99392 0.93358 1.06685 1.08069 1.13619 0.28223 0.30789 0.38081 1.13278 0.85879 0.99258 0.93715 1.17958 1.13166 0.96872 0.39542 0.33951 0.25090 1.13273 0.85888 0.98371 0.94398 0.91714 1.29370 1.08577 0.20345 0.44428 0.38290 1.13279 0.85876 0.99500 0.93628 1.02215 1.25733 0.99762 0.29722 0.40914 0.26097 1.13277 0.85880 0.99309 0.92930 1.13266 1.03994 1.11020 0.32528 0.29387 0.37785 1.13277 0.85880 0.99291 0.92913 1.34021 0.94461 0.99788 0.43669 0.24327 0.31933 1.15912 0.83104 0.82193 0.77280 0.95389 1.07817 1.08656 0.08172 0.31151 0.34419 1.15964 0.83049 0.89052 0.65213 0.94382 0.98910 0.97925 0.07567 0.18539 0.26975 1.15965 0.83051 0.89090 0.65338 0.97893 0.98566 0.94789 0.24080 0.21192 0.09384 1.15964 0.83048 0.89326 0.64176 0.99345 0.95207 0.96910 0.17496 0.11710 0.25338 1.17435 0.81394 0.76470 0.33186 0.86437 0.89696 0.81346 -0.04486 0.03910 0.15765 1.17427 0.81390 0.75212 0.41516 0.93483 0.79884 0.86522 -0.18161 -0.00656 0.15557 1.17429 0.81392 0.75940 0.34898 0.88345 0.81428 0.89834 -0.06461 -0.13240 0.13285 1.17437 0.81405 0.76443 0.32100 0.82665 0.82475 0.92400 -0.04968 0.16127 -0.19917 1.17437 0.81391 0.75727 0.62633 0.93775 0.90894 0.77126 0.21500 0.17411 0.18225 1.17438 0.81391 0.75758 0.62304 0.90297 0.93752 0.77498 0.20550 0.19704 0.16335 1.17430 0.81399 0.76066 0.36294 0.79933 0.93015 0.87327 -0.09460 -0.21728 0.10536 1.17433 0.81396 0.74805 0.56272 0.92495 0.80662 0.90111 0.18061 0.23661 0.13676 1.17444 0.81401 0.76167 0.38725 0.90173 0.75931 0.90417 -0.21501 0.15799 -0.13487 1.17436 0.81408 0.75108 0.57193 0.90044 0.79205 0.92990 0.08389 0.22714 0.18171 1.17440 0.81405 0.75365 0.57091 0.92194 0.77712 0.90790 0.16718 0.23408 0.10367 1.17442 0.81413 0.75852 0.51857 0.92121 0.76408 0.91815 0.08200 0.20429 0.02554 1.17418 0.81432 0.72300 0.73766 0.93958 0.92861 0.86860 0.24838 0.22552 0.14786 0.46219 0.17943 0.49435 0.16220 0.49631 0.17124 0.51452 0.22470 0.51270 0.23180 0.51493 0.24353 0.51458 0.24955 0.50483 0.24243 0.50838 0.26050 0.51036 0.26260 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 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.173721 -0.187080 -0.246529 -0.167251 -0.193763 -0.195624 -0.440924 0.024223 0.006520 0.014805 0.188473 0.278239 0.371491 0.438338 -0.561168 -0.550273 0.491895 -0.485700 0.489308 -0.426575 -0.424919 -0.180923 -0.807718 0.358376 0.343449 0.332453 0.260783 0.255498 0.241543 0.235870 0.252744 0.231120 0.227040 0.00000 2.35683215e+00 4.57290371e-02 -3.06783986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9905 0.1162 -0.7798 6.0421 -140.3148 -153.0430 -129.7787 1.9158 -7.7274 -7.0925 0.7307 -11.9975 11.2668 1.9158 -7.7274 -7.0925 242.5264 -62.4160 -10.8722 -2.1260 -34.2456 30.9574 28.4402 -23.9859 -27.3555 25.8460 -7082.7057 -2181.1520 -1373.3052 259.0063 -40.9150 476.1587 -630.9711 142.3304 -519.2744 -1523.0151 -1271.9294 -645.2334 -161.5071 69.1938 113.2485 0 -1170.0761403 4.732E-9 8.79E-5 0.5432492,-8.9198385,8.3765893,1.4243184,-5.7451483,-5.2731289 C01 [X(C13H10N4O6)] 2.3568321 0.045729 -0.306784 @ -0.000031075 0.000026853 -0.000037012 -0.000035015 -0.000026934 -0.000101115 -0.000172537 -0.000003011 -0.000092231 -0.000043334 -0.000042503 -0.000038717 0.000026427 0.000007705 0.000001886 0.000034036 0.000039406 0.000022783 0.000023914 -0.000049429 -0.000111343 0.000208049 0.000160356 0.000239436 0.000176144 -0.000112465 0.000102937 -0.000185426 -0.000054710 -0.000066577 -0.000023727 -0.000077419 0.000020139 0.000081354 -0.000320733 -0.000170167 -0.000068821 0.000272810 0.000119553 -0.000108865 0.000101812 0.000006845 -0.000069983 0.000041749 -0.000016525 -0.000146096 -0.000080324 -0.000074415 0.000269898 0.000019884 0.000065673 0.000040737 -0.000038558 -0.000029927 -0.000033471 0.000012812 0.000047634 0.000044752 -0.000019098 0.000003334 -0.000025380 0.000011938 0.000017354 -0.000057575 -0.000009766 -0.000039961 0.000021138 -0.000010154 -0.000029520 0.000126430 0.000141120 0.000124113 -0.000041202 0.000032062 -0.000000660 0.000009173 -0.000006248 -0.000024377 -0.000010334 -0.000022683 0.000024320 0.000001414 -0.000015129 -0.000032866 -0.000011254 0.000001496 0.000024955 -0.000013503 0.000000693 -0.000021417 0.000038783 0.000043507 0.000024790 0.000022412 -0.000031097 0.000039150 -0.000047062 0.000006059 0.000001928 308.1622999999998 AuxInfo=1/0/N:23,22,21,20,18,15,16,19,14,17,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:33O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s12;s13;s10s15s16;s14;s18;s14;s19;s20s21;s19;s7;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000291919 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H10N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1622999999998 0 1 AuxInfo=1/0/N:23,22,21,20,18,15,16,19,14,17,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:33O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s12;s13;s10s15s16;s14;s18;s14;s19;s20s21;s19;s7;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7110.inp" -scrdir="/scratch/" chk=000291919-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291919 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000295 0.000095 0.039079 0.011779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.213594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1888.5472384307 250 592 250 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 308.1622999999998 AuxInfo=1/0/N:23,22,21,20,18,15,16,19,14,17,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:33O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s12;s13;s10s15s16;s14;s18;s14;s19;s20s21;s19;s7;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.183304 0.000000 2.275417 6.463181 0.000000 6.480824 2.286298 5.255532 0.000000 4.764647 6.378069 6.298777 6.967804 0.000000 6.252992 4.921365 7.177047 6.077183 2.287842 0.000000 4.211108 4.139008 2.607251 2.955421 6.409961 6.411124 0.000000 1.285198 6.152192 1.313949 5.295790 5.015488 6.059964 2.936842 0.000000 6.180678 1.290775 5.308084 1.288941 6.053853 5.002699 3.022714 5.082866 0.000000 5.003503 5.136982 6.105536 5.901318 1.291264 1.292586 5.707928 4.919215 4.913154 0.000000 3.710689 3.637396 2.870202 2.924735 5.086193 5.074359 1.366556 2.558055 2.555102 4.349527 0.000000 2.377644 4.809168 2.393403 4.251999 4.175639 4.792492 2.457028 1.468647 3.817911 3.773408 1.458741 0.000000 4.821020 2.375175 4.300060 2.370336 4.790778 4.159801 2.495399 3.821122 1.482097 3.766641 1.449301 2.444453 0.000000 5.581655 3.927566 3.841428 2.793118 7.531283 7.213144 1.431747 4.321610 3.031193 6.694620 2.529396 3.808880 3.126154 0.000000 2.715403 5.040677 3.630772 4.958895 2.770895 3.637762 3.743845 2.435793 4.277570 2.485830 2.508843 1.405411 2.815048 4.997473 0.000000 4.999990 2.806572 5.093395 3.487604 3.646030 2.765068 3.761836 4.288919 2.431454 2.490973 2.500437 2.822725 1.395291 4.485693 2.448755 0.000000 4.116108 4.211513 4.812753 4.652411 2.370519 2.367714 4.235965 3.734655 3.733368 1.474223 2.875698 2.425117 2.420960 5.254120 1.401677 1.411489 0.000000 6.330556 3.441643 4.886210 3.169281 7.638317 7.047405 2.481924 5.147279 2.992307 6.703228 3.126402 4.419139 3.267663 1.416144 5.380229 4.460788 5.375214 0.000000 7.696391 4.087979 6.131298 3.943455 8.956263 8.191512 3.774720 6.509550 3.931105 7.969528 4.519481 5.832382 4.531420 2.458794 6.781951 5.678861 6.695041 1.415376 0.000000 6.409777 4.923301 4.365425 3.362277 8.779472 8.494534 2.440711 5.147901 4.022523 7.967200 3.697443 4.887923 4.344779 1.416347 6.166986 5.736756 6.509768 2.460022 2.856093 0.000000 8.306959 5.033521 6.460525 4.340587 10.018656 9.328356 4.242618 7.073712 4.717016 9.053750 5.246743 6.574887 5.427061 2.812753 7.672677 6.696598 7.707345 2.436078 1.418986 2.450278 0.000000 7.745315 5.395485 5.704681 4.097389 9.940808 9.462837 3.728529 6.493130 4.759423 9.053347 4.918727 6.181683 5.353249 2.434101 7.411129 6.722820 7.629073 2.819728 2.463606 1.408619 1.413750 0.000000 8.688034 4.378810 7.353762 4.928913 9.397688 8.414438 5.025014 7.576861 4.642230 8.364330 5.528759 6.778734 5.283512 3.847904 7.532639 6.193618 7.252144 2.543338 1.517369 4.373349 2.559246 3.859489 0.000000 3.702435 5.164627 1.735402 3.832208 6.703625 7.022430 1.041215 2.451940 4.013196 6.175145 2.008273 2.539619 3.360125 2.128363 3.940641 4.508479 4.725431 3.300793 4.500460 2.710754 4.787417 4.065426 5.808198 0.000000 2.343843 6.112921 3.923948 6.013602 2.452657 3.990045 4.619016 2.616429 5.366830 2.708998 3.493318 2.167571 3.908036 5.933176 1.093296 3.440672 2.173231 6.358351 7.765406 7.054423 8.641890 8.333834 8.509928 4.632651 0.000000 6.062212 2.513812 6.168998 3.756883 3.988548 2.440768 4.651749 5.381204 2.618149 2.708220 3.486932 3.915728 2.165094 5.167900 3.436653 1.093671 2.178934 4.954778 6.011807 6.386577 7.072417 7.235704 6.332335 5.479800 4.340548 0.000000 6.037887 3.117773 4.963940 3.461140 6.857322 6.223196 2.726082 4.957672 2.857337 5.916881 2.916402 4.067790 2.852498 2.184809 4.813918 3.815062 4.682513 1.096705 2.172599 3.452749 3.429324 3.915652 2.738067 3.594494 5.781494 4.279548 0.000000 6.197122 5.591771 4.033299 3.721692 8.942916 8.840213 2.656805 4.969138 4.541464 8.219304 3.913260 4.923499 4.735196 2.181399 6.258193 6.107420 6.751288 3.450424 3.950925 1.095012 3.447248 2.183741 5.468051 2.589961 7.064911 6.831459 4.355104 0.000000 9.384043 5.784948 7.519557 5.233401 11.031178 10.244176 5.338277 8.158073 5.621644 10.037065 6.328126 7.662383 6.434168 3.908536 8.739153 7.665466 8.722625 3.429547 2.176988 3.439602 1.095810 2.176888 2.764751 5.862509 9.714303 7.961133 4.334745 4.349504 0.000000 8.489034 6.335212 6.343371 4.872373 10.903911 10.458626 4.607002 7.251147 5.683115 10.034644 5.841198 7.057166 6.322048 3.427574 8.328005 7.704329 8.598126 3.914634 3.452419 2.169390 2.177518 1.094926 4.735289 4.799321 9.223469 8.215295 5.010443 2.512160 2.504251 0.000000 9.006499 3.748515 7.798844 4.666871 9.196011 7.970909 5.339698 7.896056 4.281883 8.078769 5.638269 6.926763 5.109144 4.251068 7.539716 5.887520 7.063298 2.953771 2.170138 4.865039 3.195859 4.430526 1.106819 6.236192 8.558256 5.843379 2.981365 5.934005 3.384352 5.303459 0.000000 8.413503 4.695577 7.274327 5.466972 9.044368 8.165062 5.145137 7.398596 4.974115 8.081118 5.534231 6.629727 5.344301 4.157848 7.295919 6.119762 7.040834 2.782512 2.181738 4.893634 3.372008 4.568667 1.104950 5.883714 8.206285 6.298211 2.621578 5.970208 3.659799 5.497202 1.779440 0.000000 9.633753 5.353013 8.185738 5.784393 10.497554 9.502431 5.908161 8.511947 5.631018 9.467025 6.533274 7.793027 6.343594 4.631703 8.599990 7.284881 8.350376 3.454038 2.179142 4.892588 2.679198 4.086036 1.102992 6.620196 9.569090 7.405267 3.789608 5.970524 2.435063 4.773697 1.784285 1.786517 0.000000 C13H10N4O6 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 0 308.1622999999998 AuxInfo=1/0/N:23,22,21,20,18,15,16,19,14,17,12,13,11,7,10,8,9,5,6,1,3,2,4/E:(6,7)(11,12)(16,17)(18,19)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1/rA:33O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s1s3;s2s4;s5s6;s7;s8s11;s9s11;s7;s12;s13;s10s15s16;s14;s18;s14;s19;s20s21;s19;s7;s15;s16;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4028942 0.1732997 0.1347405 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= 12561 NPrTT= 66216 LenC2= 10730 LenP2D= 34464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.49D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 240 240 240 240 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1169.30095730901 -1169.42266854268 -0.121711233669 -1160.61267088136 8.809997661319 -1169.27290359031 -8.660232708949 -1169.46709570016 -0.194192109851 -1170.00241936721 -0.535323667046 -1169.98201181912 0.020407548083 -1169.92237624820 0.059635570928 -1170.06862934297 -0.146253094772 -1170.07140309308 -0.002773750114 -1170.07554683311 -0.004143740032 -1170.07612394719 -0.000577114073 -1170.07620380307 -0.000079855885 -1170.07621790642 -0.000014103344 -1170.07623235769 -0.000014451276 -1170.07615443540 0.000077922296 -1170.07615521854 -0.000000783141 -1170.07615294731 0.000002271233 -1170.07615440149 -0.000001454188 -1170.07615792986 -0.000003528362 -1170.07615802031 -0.000000090452 -1170.07615803613 -0.000000015819 -1170.07615803668 -0.000000000549 -1170.07615803671 -0.000000000035 -1170.07615803680 -0.000000000085 -1170.07615804 25 1.165044207227e+03 -6.511801279197e+03 2.288133675503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209524 IEndB= 209524 NGot= 402653184 MDV= 402523051 LenX= 402523051 LenY= 402460110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.87D+03 2.78D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.27D+03 9.50D+00. 99 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.07D+00 1.23D-01. 99 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.47D-03 4.90D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.19D-06 9.89D-05. 30 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.52D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.80D-14 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 517 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.212 -2.781 235.274 19.785 -11.607 112.985 856.301 -8.869 651.229 110.600 -46.847 232.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4358.700S 2018-04-10T16:25:04.000+02:00 -18.83315 -18.83193 -18.82938 -18.82761 -18.81854 -18.81853 -14.24456 -14.23915 -14.23120 -14.08921 -10.04487 -10.02221 -10.01891 -10.00898 -9.98707 -9.98646 -9.98514 -9.94651 -9.93713 -9.93675 -9.93533 -9.93048 -9.91101 -1.14037 -1.13824 -1.12853 -0.98586 -0.98317 -0.97363 -0.93832 -0.86704 -0.81228 -0.80580 -0.78851 -0.73292 -0.71541 -0.70103 -0.68677 -0.67424 -0.64539 -0.60287 -0.59056 -0.56480 -0.55755 -0.53641 -0.52492 -0.52134 -0.50544 -0.50254 -0.50053 -0.49038 -0.48946 -0.48613 -0.47123 -0.46847 -0.46055 -0.44985 -0.43860 -0.43323 -0.41924 -0.40775 -0.40051 -0.39397 -0.39309 -0.36843 -0.35855 -0.34211 -0.33584 -0.32904 -0.31177 -0.29950 -0.29666 -0.29372 -0.28522 -0.28210 -0.27692 -0.27561 -0.27129 -0.26318 -0.25722 -0.24845 -0.23177 -0.17319 -0.15976 -0.15736 -0.08928 -0.07954 -0.06640 -0.05253 0.00037 0.03472 0.04096 0.04981 0.06248 0.06824 0.07004 0.08330 0.10364 0.11256 0.11371 0.11594 0.12039 0.12268 0.13061 0.13179 0.13474 0.13866 0.15034 0.15977 0.16562 0.17270 0.18103 0.18417 0.20331 0.20800 0.21944 0.22166 0.22701 0.23371 0.23617 0.24475 0.24563 0.26185 0.26763 0.27312 0.28064 0.28289 0.28626 0.29651 0.30172 0.30883 0.32062 0.32223 0.33149 0.33596 0.33919 0.35024 0.35193 0.35587 0.35826 0.36442 0.37203 0.37541 0.38638 0.39196 0.39624 0.41372 0.41561 0.42770 0.44295 0.45070 0.46516 0.47549 0.48908 0.49369 0.50147 0.50416 0.51114 0.52202 0.52902 0.53427 0.54103 0.54388 0.55370 0.56311 0.58146 0.59250 0.59666 0.59857 0.61133 0.62536 0.63081 0.63599 0.65008 0.65186 0.67357 0.68037 0.68609 0.69550 0.69960 0.71721 0.72295 0.73972 0.76745 0.78185 0.79371 0.80074 0.80708 0.82568 0.84933 0.86128 0.88049 0.89072 0.91778 0.92060 0.93273 0.94718 0.95747 0.96148 0.98617 0.99456 1.01755 1.03634 1.04994 1.05616 1.06803 1.07792 1.09411 1.11538 1.14270 1.18131 1.22503 1.24556 1.25622 1.28177 1.33653 1.34488 1.37405 1.38743 1.44237 1.50492 1.54398 1.55771 1.60445 1.70017 1.71806 1.76483 22.19852 22.29555 22.51294 22.52435 22.52872 22.53939 22.60282 22.60725 22.63077 22.64108 22.66956 22.71000 22.75424 31.28753 31.32562 31.33482 31.50206 41.42266 41.43156 41.44869 41.51254 41.52175 41.55266 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 O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.173697 -0.187100 -0.246503 -0.167287 -0.193764 -0.195618 -0.440935 0.024238 0.006564 0.014831 0.188490 0.278075 0.371575 0.438344 -0.561122 -0.550370 0.491855 -0.485663 0.489347 -0.426586 -0.424975 -0.180958 -0.807728 0.358360 0.343481 0.332499 0.260810 0.255506 0.241540 0.235881 0.252749 0.231125 0.227036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O N N N N C C C C C C C C C C C C C -0.173697 -0.187100 -0.246503 -0.167287 -0.193764 -0.195618 -0.082575 0.024238 0.006564 0.014831 0.188490 0.278075 0.371575 0.438344 -0.217642 -0.217872 0.491855 -0.224852 0.489347 -0.171080 -0.183435 0.054924 -0.096818 0.00000 -2.32870257e+00 3.07587943e-01 3.66457970e-01 3.67212489e+02 -2.78094252e+00 2.35273993e+02 1.97854851e+01 -1.16073916e+01 1.12984528e+02 -5.9829 -1.7247 -0.0003 0.0007 0.0007 3.5407 29.7642 31.2047 43.8575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7495 31.1935 43.8553 57.5071 60.4891 68.1892 83.4718 96.8306 124.5524 146.3958 178.1711 189.1816 202.3882 211.5492 232.8357 271.0849 312.8502 319.3298 334.7114 361.9620 375.1952 409.1646 436.9648 444.8834 502.6712 511.9657 518.9372 532.3623 546.0279 584.0014 640.9171 650.5468 673.9485 677.8418 689.7832 698.8516 701.1865 732.1066 738.0380 752.2592 790.5026 815.9327 834.9552 873.6251 884.6197 901.0228 917.9529 946.0149 963.7803 977.0511 985.8067 989.1083 1014.1577 1050.9132 1071.3832 1099.7325 1132.5706 1159.1524 1161.2950 1178.3103 1183.7778 1197.0090 1223.8948 1258.3697 1298.2765 1314.8984 1343.2499 1353.0704 1373.4126 1379.7852 1384.6841 1400.2345 1434.0385 1443.9096 1471.4908 1473.9595 1482.2236 1489.4477 1531.5886 1581.8940 1593.2377 1610.8882 1621.8066 2981.2325 3062.3578 3092.4387 3127.8559 3135.4052 3147.9665 3168.2474 3182.2527 3185.9355 3202.6586 8.0782 4.5399 6.8724 7.7647 11.2749 1.0796 9.2036 10.3458 8.0712 12.2780 11.5444 6.5437 5.9639 3.0646 6.1919 5.7336 6.8950 12.1643 6.1662 6.3038 10.4985 5.0545 3.0089 5.0400 5.8332 5.9312 7.3668 5.6372 4.0341 5.6447 10.0069 8.4149 9.5009 7.1941 2.4621 6.6957 7.0398 6.0004 12.6581 4.5322 1.6396 4.5708 1.3748 2.8839 1.8372 5.5105 1.5636 2.3812 1.4793 1.3959 1.5166 4.1285 1.6392 1.5720 1.7195 1.5950 7.9194 1.8507 6.2868 1.9384 1.0916 10.4585 8.7374 3.3923 1.7994 1.6306 4.7373 4.7274 12.5668 9.4128 7.0251 1.2444 3.1878 5.3491 1.1895 1.4932 1.5211 3.9498 3.2680 3.4309 5.8025 6.2232 6.2812 1.0380 1.0967 1.0993 1.0917 1.0875 1.0920 1.0998 1.0925 1.0921 1.0781 0.0042 0.0026 0.0078 0.0151 0.0243 0.0030 0.0378 0.0572 0.0738 0.1550 0.2159 0.1380 0.1439 0.0808 0.1978 0.2483 0.3976 0.7308 0.4070 0.4866 0.8707 0.4986 0.3385 0.5877 0.8684 0.9160 1.1688 0.9413 0.7086 1.1343 2.4219 2.0982 2.5425 1.9475 0.6902 1.9267 2.0393 1.8949 4.0624 1.5111 0.6037 1.7929 0.5647 1.2968 0.8471 2.6358 0.7763 1.2556 0.8096 0.7851 0.8684 2.3798 0.9933 1.0229 1.1629 1.1366 5.9851 1.4651 4.9954 1.5857 0.9012 8.8290 7.7112 3.1649 1.7869 1.6611 5.0361 5.0994 13.9661 10.5583 7.9360 1.4376 3.8624 6.5707 1.5175 1.9113 1.9690 5.1627 4.5166 5.0584 8.6782 9.5146 9.7340 5.4356 6.0599 6.1942 6.2928 6.2989 6.3760 6.5041 6.5182 6.5312 6.5152 0.1652 0.0657 0.4216 0.8934 0.1370 0.8121 0.5346 5.1152 6.1660 1.6671 4.8029 0.3998 0.8093 2.2271 1.4618 0.7836 0.8159 0.3879 0.3876 0.4874 0.6604 1.9633 4.5543 4.5213 7.6255 8.3015 2.9195 8.1604 5.6791 2.6629 7.9793 8.0678 19.1896 16.8584 11.1718 12.7133 5.3533 6.9770 4.2561 12.9952 21.6326 11.0457 85.7460 8.8916 17.2447 9.1202 8.1417 0.4640 16.9359 17.9839 0.5623 3.6616 0.3416 9.7475 48.1991 20.2005 84.9111 4.2195 368.5218 28.0350 1.5673 400.3344 297.4132 17.7596 49.4213 36.5822 111.8979 123.8429 25.0653 70.2561 9.3978 13.1227 6.7181 3.6275 14.1981 13.4577 15.5593 104.3232 34.6934 159.4004 40.4512 97.0507 185.8555 19.6885 15.5088 17.6908 4.8170 3.8875 13.4336 19.2966 18.0827 22.9854 144.9279 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.03 -0.03 0.16 -0.02 -0.02 0.26 -0.02 -0.02 0.12 0.00 -0.12 0.11 0.08 0.05 -0.23 0.10 0.04 -0.21 0.01 -0.02 0.03 -0.02 -0.02 0.11 0.00 -0.06 0.15 0.08 0.03 -0.17 0.01 -0.02 0.06 0.00 -0.02 0.06 0.01 -0.03 0.08 -0.01 0.00 -0.03 0.02 0.00 -0.01 0.03 -0.01 0.02 0.04 0.01 -0.05 -0.08 0.06 0.02 -0.09 0.08 -0.04 0.05 -0.05 -0.15 -0.04 0.03 -0.16 0.03 -0.03 -0.22 -0.17 0.14 0.02 0.02 -0.02 0.04 0.02 0.02 -0.03 0.04 -0.01 0.02 -0.12 0.10 0.11 0.10 -0.09 -0.19 -0.05 0.04 -0.22 0.07 -0.06 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