Gaussian 09 GINC-KIMIK2031 CBGUSER 000249973 EM64L-G09RevD.01 2-Feb-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 306.1662999999998 0 1 AuxInfo=1/0/N:23,21,20,18,19,15,14,16,22,13,17,11,12,10,7,9,8,6,4,5,2,3,1/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s1;s1;s8s10;s7;s11s13;s10;s12;s9s16;s11;s15s17;s13;s18s20;s6s7;s22;s14;s15;s16;s19;s18;s20;s21;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11452.inp" -scrdir="/scratch/" chk=000249973.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 000249973 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 7 7 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 22 23 23 23 10 11 8 8 9 9 22 13 22 31 12 17 12 15 14 18 16 14 20 24 19 25 17 26 19 21 28 27 21 29 30 23 32 33 34 1.3539 1.427 1.2201 1.2144 1.22 1.218 1.2108 1.4231 1.4244 1.0234 1.4731 1.4727 1.4215 1.4145 1.3933 1.391 1.4033 1.4121 1.4116 1.0858 1.3814 1.0927 1.3969 1.1059 1.4167 1.4026 1.0878 1.0994 1.3927 1.0982 1.0928 1.5 1.0988 1.1053 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 13 22 2 2 3 4 4 5 1 1 12 1 1 14 8 8 10 7 7 14 11 11 13 10 10 19 12 12 17 9 9 16 11 11 21 15 15 17 13 13 21 18 18 20 6 6 7 22 22 22 32 32 33 1 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 11 22 31 31 3 12 12 5 17 17 12 15 15 14 18 18 10 16 16 14 20 20 13 24 24 19 25 25 17 26 26 16 19 19 21 28 28 17 27 27 21 29 29 20 30 30 7 23 23 32 33 34 33 34 34 119.1506 126.0958 115.7215 118.1729 125.5759 116.5919 117.8322 125.2959 117.1609 117.5431 114.9167 124.6152 120.4636 119.1533 116.1538 124.4558 121.6029 119.0632 119.3338 117.3035 122.6966 119.9999 117.1933 120.5037 122.2783 119.7007 119.8603 120.4357 119.5367 119.7732 120.6901 119.8018 119.1351 121.063 117.0205 121.1496 121.8157 119.9008 121.1122 118.987 120.2052 119.9487 119.8452 121.1189 119.3213 119.5597 122.0194 124.5833 113.3969 112.8832 109.7379 112.7413 106.5691 108.015 106.5192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 22 22 31 31 13 13 31 31 2 2 3 3 4 4 5 5 1 1 15 15 1 1 12 12 1 1 18 18 1 1 14 14 8 8 10 10 7 7 20 20 7 7 14 14 10 10 25 25 12 12 26 26 9 9 16 16 11 11 28 28 13 13 29 29 6 6 6 7 7 7 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 10 10 11 11 13 13 13 13 22 22 22 22 12 12 12 12 17 17 17 17 12 12 12 12 15 15 15 15 14 14 14 14 18 18 18 18 16 16 16 16 14 14 14 14 20 20 20 20 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 23 23 12 15 14 18 14 20 14 20 6 23 6 23 10 16 10 16 16 19 16 19 8 16 8 16 19 25 19 25 13 24 13 24 21 28 21 28 17 26 17 26 11 24 11 24 21 29 21 29 17 27 17 27 9 19 9 19 15 27 15 27 20 30 20 30 18 30 18 30 32 33 34 32 33 34 -176.3972 4.3712 72.5942 -112.7501 -177.647 2.365 3.5199 -176.4681 1.3438 -178.8917 -179.8488 -0.0843 178.2572 -1.7964 -1.6932 178.2531 179.4352 -0.6828 -0.4503 179.4318 0.5082 -179.438 179.7746 -0.1717 179.2596 -0.084 0.0681 -179.2755 173.5402 -4.6926 -0.6403 -178.8732 -173.8279 4.8216 0.5107 179.1602 -179.9789 0.1012 -0.0313 -179.9511 -179.2415 -1.0423 0.7469 178.946 179.2148 -0.4481 -0.7729 179.5642 0.2349 -179.7235 179.5746 -0.3838 -179.7825 0.3378 0.1367 -179.7431 179.6755 -0.3652 -0.444 179.5153 -0.4958 179.5789 -179.1357 0.939 0.6461 -179.4288 -179.6906 0.2345 118.7874 0.0831 -118.468 -60.9701 -179.6745 61.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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= 12880 NPrTT= 67677 LenC2= 10411 LenP2D= 33136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 143 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00148 0.00252 0.00619 0.00731 0.01351 0.01364 0.01484 0.01597 0.01651 0.01857 0.01894 0.01978 0.01999 0.02047 0.02064 0.02090 0.02106 0.02113 0.02126 0.02155 0.02172 0.02320 0.02450 0.02620 0.03402 0.03995 0.06292 0.06746 0.09539 0.10041 0.13498 0.14652 0.15299 0.15561 0.15799 0.15909 0.15980 0.16028 0.16052 0.16104 0.16756 0.17655 0.20204 0.20389 0.20999 0.21998 0.22646 0.23152 0.23444 0.23764 0.24289 0.24389 0.25046 0.25098 0.25734 0.26563 0.26695 0.27973 0.30089 0.31325 0.31491 0.32291 0.33456 0.33661 0.33817 0.33952 0.34168 0.34477 0.34499 0.34949 0.35092 0.35258 0.37006 0.38033 0.39348 0.40892 0.41112 0.41700 0.42944 0.43496 0.44152 0.44596 0.45047 0.45180 0.46237 0.47020 0.47718 0.49218 0.50502 0.55091 0.56250 0.66036 0.67651 0.82578 0.85414 RFO step: Lambda=-1.01257794D-08. 1 2 0.00062437 0.00000071 0.00000068 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.61454 2.70679 2.44199 2.43001 2.44172 2.43889 2.38902 2.68574 2.65002 1.93183 2.80710 2.79535 2.69788 2.68504 2.65037 2.66468 2.65446 2.68575 2.68821 2.07007 2.64936 2.06536 2.65752 2.06560 2.67257 2.66900 2.06713 2.06546 2.66649 2.06105 2.06909 2.88402 2.08593 2.08513 2.08561 2.11834 2.24207 2.01685 2.02423 2.17670 2.03800 2.06772 2.17110 2.05308 2.05900 2.05335 2.15524 2.07092 2.02253 2.11906 2.13716 2.12569 2.04175 2.11572 2.04423 2.14974 2.08921 2.07988 2.07853 2.12471 2.10491 2.08123 2.09682 2.06953 2.10481 2.10883 2.07762 2.08316 2.12238 2.05150 2.11215 2.11914 2.08240 2.11887 2.08182 2.08161 2.08117 2.12035 2.12683 2.07982 2.07645 2.15460 2.13002 1.99856 1.99257 1.90099 1.90010 1.89940 1.89753 1.86942 2.88090 -0.35400 2.29281 -0.94751 -3.12644 0.01963 0.02466 -3.11244 0.01039 -3.12981 -3.14075 0.00224 2.55819 -0.59020 -0.62348 2.51132 3.13573 0.00181 -0.00509 -3.13900 -0.12317 3.02550 3.10709 -0.02743 -3.04304 0.07594 0.00436 3.12334 3.05453 -0.07417 0.01279 -3.11590 -3.05612 0.05554 -0.01982 3.09185 -3.09872 0.03660 0.03613 -3.11174 -3.13301 -0.00467 0.00426 3.13260 3.12363 -0.00698 -0.01337 3.13920 0.00897 3.13567 -3.10980 0.01690 3.12706 -0.02239 -0.00824 3.12550 3.13378 0.00676 0.00007 -3.12695 0.01016 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-0.00011 -0.00014 0.00001 -0.00001 0.00013 0.00038 0.00000 0.00026 -0.00014 -0.00011 -0.00012 -0.00009 -0.00004 -0.00004 -0.00002 -0.00003 0.00015 0.00011 0.00004 0.00000 -0.00012 -0.00009 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00215 -0.00222 -0.00204 -0.00240 -0.00247 -0.00229 2.61452 2.70678 2.44198 2.42999 2.44174 2.43889 2.38904 2.68574 2.64996 1.93183 2.80710 2.79535 2.69786 2.68503 2.65036 2.66467 2.65445 2.68576 2.68820 2.07007 2.64936 2.06537 2.65752 2.06559 2.67256 2.66900 2.06712 2.06546 2.66647 2.06105 2.06909 2.88397 2.08593 2.08511 2.08563 2.11832 2.24203 2.01686 2.02426 2.17671 2.03798 2.06773 2.17110 2.05309 2.05899 2.05333 2.15529 2.07091 2.02258 2.11901 2.13715 2.12566 2.04175 2.11575 2.04423 2.14974 2.08922 2.07987 2.07853 2.12471 2.10491 2.08123 2.09683 2.06952 2.10483 2.10882 2.07761 2.08317 2.12238 2.05151 2.11213 2.11915 2.08241 2.11886 2.08182 2.08161 2.08117 2.12036 2.12683 2.07983 2.07645 2.15460 2.12991 1.99867 1.99278 1.90087 1.90004 1.89940 1.89755 1.86936 2.88105 -0.35373 2.29249 -0.94784 -3.12656 0.01950 0.02468 -3.11246 0.01051 -3.12943 -3.14075 0.00249 2.55804 -0.59030 -0.62361 2.51123 3.13569 0.00177 -0.00511 -3.13904 -0.12302 3.02561 3.10713 -0.02742 -3.04316 0.07584 0.00436 3.12336 3.05450 -0.07417 0.01277 -3.11590 -3.05611 0.05557 -0.01980 3.09187 -3.09874 0.03658 0.03614 -3.11173 -3.13301 -0.00470 0.00428 3.13259 3.12363 -0.00694 -0.01339 3.13923 0.00897 3.13569 -3.10983 0.01689 3.12703 -0.02241 -0.00827 3.12548 3.13381 0.00676 0.00009 -3.12696 0.01015 3.13754 -3.10139 0.02599 0.00608 -3.12133 3.13639 0.00898 3.12161 0.99485 -1.03783 -0.02161 -2.14837 2.10213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.004204 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.337738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 7 7 7 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 22 23 23 23 10 11 8 8 9 9 22 13 22 31 12 17 12 15 14 18 16 14 20 24 19 25 17 26 19 21 28 27 21 29 30 23 32 33 34 1.3836 1.4324 1.2922 1.2859 1.2921 1.2906 1.2642 1.4212 1.4023 1.0223 1.4855 1.4792 1.4277 1.4209 1.4025 1.4101 1.4047 1.4212 1.4225 1.0954 1.402 1.0929 1.4063 1.0931 1.4143 1.4124 1.0939 1.093 1.411 1.0907 1.0949 1.5262 1.1038 1.1034 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 13 22 2 2 3 4 4 5 1 1 12 1 1 14 8 8 10 7 7 14 11 11 13 10 10 19 12 12 17 9 9 16 11 11 21 15 15 17 13 13 21 18 18 20 6 6 7 22 22 22 32 32 33 1 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 11 22 31 31 3 12 12 5 17 17 12 15 15 14 18 18 10 16 16 14 20 20 13 24 24 19 25 25 17 26 26 16 19 19 21 28 28 17 27 27 21 29 29 20 30 30 7 23 23 32 33 34 33 34 34 121.3719 128.461 115.5569 115.98 124.7157 116.7687 118.4717 124.3949 117.6328 117.9723 117.6484 123.4864 118.6551 115.8824 121.4131 122.4502 121.7931 116.9838 121.222 117.1257 123.1709 119.7029 119.1681 119.0908 121.7368 120.6027 119.2455 120.139 118.5756 120.5966 120.8268 119.0387 119.3565 121.6032 117.5423 121.0172 121.4177 119.313 121.4023 119.2793 119.2676 119.242 121.4874 121.8582 119.1649 118.972 123.4496 122.0414 114.509 114.1658 108.9185 108.8678 108.8278 108.7206 107.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 22 22 31 31 13 13 31 31 2 2 3 3 4 4 5 5 1 1 15 15 1 1 12 12 1 1 18 18 1 1 14 14 8 8 10 10 7 7 20 20 7 7 14 14 10 10 25 25 12 12 26 26 9 9 16 16 11 11 28 28 13 13 29 29 6 6 6 7 7 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 10 10 11 11 13 13 13 13 22 22 22 22 12 12 12 12 17 17 17 17 12 12 12 12 15 15 15 15 14 14 14 14 18 18 18 18 16 16 16 16 14 14 14 14 20 20 20 20 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 23 12 15 14 18 14 20 14 20 6 23 6 23 10 16 10 16 16 19 16 19 8 16 8 16 19 25 19 25 13 24 13 24 21 28 21 28 17 26 17 26 11 24 11 24 21 29 21 29 17 27 17 27 9 19 9 19 15 27 15 27 20 30 20 30 18 30 18 30 32 33 34 32 33 165.0636 -20.2826 131.3685 -54.2883 -179.1319 1.125 1.4131 -178.3299 0.595 -179.3248 -179.952 0.1282 146.5734 -33.8158 -35.723 143.8878 179.6639 0.1037 -0.2915 -179.8517 -7.0573 173.3483 178.0231 -1.5714 -174.3533 4.3509 0.2499 178.9541 175.0115 -4.2494 0.7328 -178.5282 -175.1029 3.1825 -1.1354 177.1499 -177.5433 2.0972 2.0699 -178.2896 -179.5084 -0.2677 0.244 179.4847 178.9706 -0.4002 -0.7661 179.8631 0.5142 179.6607 -178.1784 0.9681 179.1674 -1.2827 -0.4722 179.0777 179.5524 0.3875 0.0039 -179.161 0.582 179.7674 -177.696 1.4893 0.3477 -178.8392 179.7038 0.517 178.9784 57.1277 -59.3467 -1.1005 -122.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.1662999999998 AuxInfo=1/0/N:23,21,20,18,19,15,14,16,22,13,17,11,12,10,7,9,8,6,4,5,2,3,1/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s1;s1;s8s10;s7;s11s13;s10;s12;s9s16;s11;s15s17;s13;s18s20;s6s7;s22;s14;s15;s16;s19;s18;s20;s21;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.979919 0.000000 2.399675 2.165052 0.000000 6.273846 6.195160 7.022253 0.000000 6.257919 4.823160 6.223233 2.165429 0.000000 6.590200 10.441951 8.689226 10.560359 11.596612 0.000000 4.850692 8.466918 6.880247 8.778878 9.634638 2.307397 0.000000 2.764009 1.220116 1.214385 6.024388 5.055608 9.255518 7.331421 0.000000 5.611568 5.027337 6.029413 1.220037 1.217958 10.561423 8.668827 4.961757 0.000000 1.353900 3.596865 2.788526 4.930643 4.951702 7.291020 5.436559 2.526916 4.261075 0.000000 1.426962 5.403040 3.697100 6.952388 7.300769 5.222321 3.683426 4.185990 6.494285 2.398210 0.000000 2.339972 2.295141 2.305436 4.720470 4.135387 8.638601 6.696036 1.473065 3.768329 1.421529 3.665153 0.000000 3.703322 7.540521 5.841831 8.235050 8.973875 2.907547 1.423084 6.352970 8.028879 4.434722 2.394484 5.753444 0.000000 2.432021 6.163164 4.572720 7.174606 7.710799 4.300501 2.421283 4.990596 6.837521 3.108761 1.393334 4.376661 1.412064 0.000000 2.451423 4.756789 4.200644 4.104204 4.724742 7.010297 5.241164 3.819839 3.759711 1.414463 2.855146 2.461761 4.374200 3.240934 0.000000 3.631500 2.704569 3.563569 3.563511 2.733373 9.578437 7.600378 2.479432 2.482938 2.438154 4.833367 1.403318 6.765503 5.412786 2.826137 0.000000 4.138979 4.100559 4.723024 2.301687 2.304594 9.348967 7.442488 3.761227 1.472707 2.788456 5.050627 2.419360 6.704865 5.466284 2.422100 1.396876 0.000000 2.391880 6.177000 4.360568 7.772880 8.170685 5.211696 4.250206 4.974818 7.356438 3.374447 1.391042 4.570665 2.827782 2.463638 3.747475 5.734815 5.939049 0.000000 3.685165 4.953652 4.983483 2.723691 3.577648 8.131029 6.346270 4.292717 2.491521 2.417671 4.234726 2.819714 5.626897 4.529701 1.381383 2.449629 1.416741 5.085675 0.000000 4.177180 8.138218 6.301279 8.954459 9.717764 2.794984 2.487563 6.919886 8.760163 5.041268 2.754693 6.387493 1.411575 2.445342 5.008409 7.457372 7.414740 2.434265 6.302785 0.000000 3.666716 7.541750 5.670027 8.745003 9.356678 4.128879 3.750358 6.330682 8.459448 4.611623 2.382208 5.889849 2.431059 2.818361 4.746527 7.011917 7.080327 1.402563 6.067735 1.392654 0.000000 6.187243 9.875293 8.232489 9.952964 10.945666 1.210824 1.424444 8.728459 9.937095 6.800150 4.928705 8.092064 2.538245 3.775346 6.519898 8.981905 8.753850 5.240690 7.587623 3.025405 4.416559 0.000000 7.263196 10.714224 9.198509 10.539074 11.574302 2.403684 2.444540 9.628772 10.580913 7.765784 6.127953 8.978350 3.814908 4.841047 7.433316 9.773526 9.495059 6.616244 8.370028 4.502762 5.887078 1.499953 0.000000 2.659325 5.873235 4.521397 6.784132 7.255252 4.855673 2.667384 4.788358 6.425190 3.044214 2.157854 4.140675 2.193308 1.085837 3.169514 5.062088 5.114818 3.434787 4.291723 3.443697 3.903594 4.091234 4.867902 0.000000 2.732670 5.725563 4.875344 4.774770 5.691647 6.078148 4.477605 4.699793 4.641938 2.175687 2.550417 3.449539 3.618769 2.738856 1.092662 3.918729 3.418411 3.310228 2.152058 4.184345 4.053186 5.661157 6.634565 2.883008 0.000000 4.514256 2.388262 3.893584 3.921331 2.444303 10.620986 8.602514 2.688093 2.713028 3.442804 5.804854 2.175678 7.783338 6.405760 3.932017 1.105896 2.179721 6.682112 3.454569 8.482224 7.998891 9.999688 10.754570 6.008165 5.024615 0.000000 4.606352 6.022696 6.068418 2.398653 3.894860 8.228425 6.577016 5.391485 2.686242 3.425257 4.925545 3.918651 5.984676 5.066216 2.164796 3.433409 2.173807 5.694225 1.099393 6.638699 6.508919 7.703632 8.415871 4.846798 2.502977 4.345816 0.000000 2.607942 5.911747 4.152328 7.860046 8.097413 6.221748 5.337453 4.772999 7.368469 3.515848 2.164235 4.504803 3.915361 3.441601 4.037758 5.659601 5.975345 1.087844 5.277379 3.427432 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13228 0.85929 0.94601 0.90928 0.98557 1.21349 1.25961 0.14901 0.35697 0.42604 1.13260 0.85893 0.98158 0.90719 0.99779 1.26026 1.09354 0.21022 0.39337 0.34515 1.13262 0.85886 0.98667 0.90507 1.04564 1.16765 1.13258 0.21926 0.32882 0.36246 1.13259 0.85893 0.98204 0.90510 1.36766 0.96813 1.01540 0.42850 0.22243 0.30208 1.13260 0.85892 0.98285 0.90606 1.04338 1.23055 1.07605 0.23471 0.37414 0.33530 1.13242 0.85926 0.97165 0.83748 1.19313 1.16026 1.06600 0.34232 0.36671 0.28012 1.15917 0.83111 0.82253 0.75934 1.00217 1.05045 1.05875 0.18026 0.29811 0.31759 1.15947 0.83053 0.89993 0.55171 0.97507 1.01432 1.00324 0.05613 0.21917 0.26235 1.15948 0.83052 0.90069 0.55361 1.01371 0.99155 0.98426 0.15290 0.15351 0.22711 1.17443 0.81386 0.78390 0.28353 0.83125 0.87674 0.84208 -0.06882 0.11892 0.12994 1.17442 0.81390 0.77520 0.31419 0.75604 0.90420 0.89150 -0.02753 0.00909 -0.02014 1.17426 0.81385 0.75483 0.40203 0.93805 0.82075 0.85282 -0.17357 0.03976 0.15692 1.17439 0.81404 0.76725 0.30084 0.90151 0.81595 0.85650 -0.13772 0.00647 -0.01565 1.17423 0.81405 0.74148 0.55135 0.90295 0.88624 0.88223 0.13643 0.25695 0.26280 1.17428 0.81408 0.75013 0.51827 0.95820 0.86995 0.82982 0.10434 0.06192 0.17833 1.17436 0.81395 0.75417 0.60735 0.96256 0.86820 0.79048 0.18225 0.17337 0.17547 1.17431 0.81397 0.76350 0.36376 0.83265 0.88350 0.88681 -0.11212 -0.08673 0.07645 1.17431 0.81409 0.75001 0.54403 0.91228 0.88222 0.85263 0.10871 0.20662 0.17272 1.17439 0.81398 0.75670 0.58044 0.90796 0.90687 0.79782 0.09270 0.17217 0.18442 1.17431 0.81406 0.74933 0.57040 0.95424 0.85257 0.83556 0.17491 0.10183 0.14039 1.17440 0.81407 0.75662 0.53234 0.90262 0.86075 0.85238 -0.00781 0.11219 0.18354 1.17453 0.81413 0.79701 0.21618 0.82080 0.84207 0.83483 0.09491 0.08293 0.08085 1.17414 0.81429 0.72455 0.72289 0.94537 0.89896 0.91575 0.25359 0.17135 0.19776 0.51525 0.21554 0.50846 0.20371 0.49192 0.17553 0.50311 0.20693 0.51214 0.21722 0.50041 0.18378 0.51543 0.24431 0.49682 0.19104 0.50661 0.24799 0.50240 0.22842 0.50621 0.24648 -5.5296 3.5954 -0.3801 6.6066 -170.5298 -137.8465 -127.4794 -9.4590 11.0438 -20.6095 -25.2446 7.4387 17.8059 -9.4590 11.0438 -20.6095 -148.2931 59.7539 -12.9714 -98.9315 -17.5844 -65.2115 -39.5700 15.1591 10.1189 7.9189 -11848.3156 -2421.7312 -845.2188 126.7349 101.8030 387.7072 -278.0525 -112.3675 -153.6977 -2108.8590 -1755.1524 -547.9545 -382.9879 23.4223 167.6110 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 0 306.1662999999998 AuxInfo=1/0/N:23,21,20,18,19,15,14,16,22,13,17,11,12,10,7,9,8,6,4,5,2,3,1/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s1;s1;s8s10;s7;s11s13;s10;s12;s9s16;s11;s15s17;s13;s18s20;s6s7;s22;s14;s15;s16;s19;s18;s20;s21;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.006979 0.000000 2.738353 2.283889 0.000000 6.389525 6.347239 7.076704 0.000000 6.370901 4.927009 6.171132 2.284563 0.000000 6.689117 10.542786 8.926766 11.673534 12.520235 0.000000 4.824691 8.471921 7.062250 10.214561 10.800437 2.349289 0.000000 2.856651 1.292245 1.285906 6.088535 5.052786 9.454377 7.486567 0.000000 5.674980 5.115572 5.997839 1.292104 1.290606 11.494624 9.876337 4.949778 0.000000 1.383557 3.618125 2.940954 5.026450 5.034928 7.720376 5.944342 2.545464 4.296979 0.000000 1.432369 5.428302 3.927095 7.110459 7.448778 5.354699 3.711565 4.248911 6.596814 2.455461 0.000000 2.405335 2.367608 2.383559 4.789227 4.172477 9.041764 7.168696 1.485452 3.768739 1.427657 3.725241 0.000000 3.713242 7.579755 6.049843 9.115933 9.704904 2.983735 1.421233 6.489186 8.766639 4.793495 2.435145 6.076844 0.000000 2.402626 6.190515 4.802618 8.118986 8.500082 4.382142 2.425232 5.138457 7.643237 3.549989 1.402514 4.759213 1.421238 0.000000 2.470294 4.777506 4.318624 4.174717 4.805727 7.733630 6.178136 3.828416 3.780754 1.420864 2.944112 2.450009 5.007373 3.985234 0.000000 3.700987 2.795407 3.551848 3.641541 2.768662 10.174776 8.349938 2.464389 2.487028 2.467863 4.916576 1.404679 7.250756 5.969312 2.837701 0.000000 4.196413 4.181187 4.730795 2.372893 2.375859 10.149914 8.484272 3.756857 1.479234 2.817754 5.142895 2.416719 7.359035 6.204091 2.430462 1.406297 0.000000 2.479003 6.244050 4.558334 7.196768 7.733202 5.345320 4.272084 4.980460 6.810528 3.085807 1.410087 4.344281 2.852293 2.465297 3.227244 5.387538 5.433925 0.000000 3.735924 5.009477 5.054163 2.773243 3.653148 9.023051 7.512422 4.303941 2.497894 2.452064 4.342647 2.819583 6.372685 5.366662 1.401982 2.462172 1.414264 4.514326 0.000000 4.238003 8.207263 6.500128 9.191068 9.940745 2.900039 2.501175 7.011818 8.940511 5.155449 2.809683 6.491777 1.422537 2.459087 5.182027 7.594793 7.577005 2.467721 6.496009 0.000000 3.742692 7.609655 5.846433 8.294548 9.030108 4.261361 3.769702 6.351335 8.039718 4.443207 2.413495 5.743060 2.444855 2.816658 4.410903 6.766748 6.709700 1.412373 5.659538 1.411045 0.000000 6.169784 9.863643 8.387030 11.379312 12.093096 1.264216 1.402328 8.860590 11.121994 7.264210 4.968365 8.525392 2.542772 3.773003 7.395575 9.689238 9.754078 5.291651 8.706352 3.073260 4.479600 0.000000 7.227220 10.670724 9.341785 12.449624 13.105024 2.444298 2.464004 9.779130 12.171469 8.345999 6.172776 9.533666 3.844520 4.851767 8.535079 10.700883 10.816322 6.681180 9.820235 4.576055 5.971606 1.526155 0.000000 2.583052 5.876571 4.758655 8.289471 8.509848 4.919315 2.666375 4.987274 7.737817 3.724615 2.158928 4.751249 2.204039 1.095436 4.310936 5.963964 6.315383 3.443091 5.619643 3.464032 3.911561 4.066235 4.844684 0.000000 2.726719 5.730100 5.026993 4.834539 5.775895 6.868844 5.492677 4.714799 4.662864 2.175029 2.640144 3.440142 4.324758 3.533155 1.092943 3.930332 3.424955 2.757091 2.167672 4.391034 3.698653 6.614408 7.801667 4.023696 0.000000 4.576191 2.517674 3.827130 3.989251 2.448080 11.166463 9.282766 2.663029 2.707797 3.459484 5.871446 2.175075 8.214844 6.895454 3.930688 1.093071 2.178972 6.368345 3.453077 8.596830 7.765547 10.643044 11.611443 6.811268 5.023202 0.000000 4.642906 6.070317 6.129897 2.428187 3.975921 9.281469 7.944776 5.396088 2.695023 3.451051 5.030785 3.912212 6.834301 5.980323 2.181064 3.440972 2.169507 5.050607 1.092994 6.849561 6.024644 9.045808 10.170868 6.294948 2.520326 4.340689 0.000000 2.735846 6.004816 4.337217 6.665020 7.148791 6.360916 5.364950 4.726705 6.263519 2.949246 2.185076 4.029772 3.945610 3.453774 3.040003 4.934575 4.954621 1.093877 4.139195 3.461507 2.191361 6.370526 7.771689 4.337749 2.797876 5.877835 4.688074 0.000000 5.328003 9.290727 7.545320 10.097920 10.952503 2.179400 2.743286 8.093470 9.918855 6.230954 3.900287 7.575496 2.174620 3.442752 6.180161 8.658835 8.586577 3.459418 7.453524 1.090661 2.188202 2.776841 4.291967 4.364117 5.323414 9.669606 7.720791 4.369235 0.000000 4.637810 8.356213 6.539931 8.624264 9.464910 4.690589 4.659323 7.075112 8.454842 5.181631 3.408461 6.429029 3.433285 3.911510 5.020864 7.355419 7.207946 2.168146 6.138525 2.164855 1.094913 5.155915 6.679169 5.006357 4.302145 8.344380 6.397166 2.516382 2.511234 0.000000 4.801695 8.155731 6.926645 10.256444 10.712770 3.222270 1.022280 7.283093 9.853029 5.939345 3.931544 7.058456 2.078110 2.533676 6.285236 8.244863 8.465353 4.772604 7.593186 3.381775 4.522682 2.065807 2.527277 2.327787 5.712836 9.122401 8.086553 5.843510 3.747433 5.492871 0.000000 6.976959 10.164166 8.997337 12.241289 12.772866 3.366988 2.573950 9.371047 11.900370 8.099671 6.095909 9.197674 3.986364 4.707038 8.379792 10.361582 10.550780 6.821446 9.644628 4.994280 6.324967 2.219656 1.103828 4.452921 7.741608 11.221271 10.054677 7.910454 4.932122 7.154471 2.182857 0.000000 7.933489 11.441803 10.193599 12.764721 13.573982 2.747671 3.200917 10.552190 12.586604 8.956957 6.847115 10.192052 4.511523 5.556692 8.995336 11.287069 11.286273 7.294875 10.218061 5.121478 6.516026 2.153743 1.103404 5.576090 8.188851 12.229133 10.464359 8.378815 4.727436 7.156639 3.314858 1.795014 0.000000 7.888290 11.271828 9.824437 13.359486 13.943250 2.760364 3.185853 10.372977 13.036876 9.081997 6.825042 10.236893 4.492628 5.539384 9.361100 11.461213 11.649519 7.264244 10.684077 5.097929 6.486034 2.153277 1.103658 5.560887 8.652057 12.348774 11.076609 8.337239 4.704622 7.120737 3.292847 1.794017 1.775421 0.000000 0.5182880 0.0990952 0.0902538 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= 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 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 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 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 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 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 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= 12880 NPrTT= 67677 LenC2= 10183 LenP2D= 32354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.72D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1153.45592975433 -1153.54911835146 -0.093188597131 -1151.10682427764 2.442294073821 -1153.80444668804 -2.697622410397 -1153.91895918777 -0.114512499728 -1153.68787725868 0.231081929094 -1154.05430114466 -0.366423885982 -1154.07762517083 -0.023324026169 -1154.08174182235 -0.004116651521 -1154.08351523485 -0.001773412505 -1154.08372135401 -0.000206119161 -1154.08373053096 -0.000009176943 -1154.08360639575 0.000124135205 -1154.08360505366 0.000001342097 -1154.08360682482 -0.000001771164 -1154.08360685108 -0.000000026258 -1154.08360703233 -0.000000181250 -1154.08360705344 -0.000000021115 -1154.08360705376 -0.000000000315 -1154.08360705394 -0.000000000184 -1154.08360705407 -0.000000000126 -1154.08360705407 -0.000000000001 -1154.08360705 22 1.150620932215e+03 -6.299323846043e+03 2.194251779756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17551146e+00 1.41452332e+00 -1.49561199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021895376 0.000746348 0.004131253 0.090464855 -0.024589306 -0.035554615 -0.078189311 -0.058869554 -0.018757759 -0.009269448 0.082549795 0.052265869 0.084000314 -0.036458901 -0.037858448 -0.048010905 -0.023431294 0.050971416 -0.004161592 -0.000841825 0.002227481 -0.001233213 0.060704718 0.038117530 -0.059258254 -0.037363729 -0.011940727 0.010174673 -0.003600542 -0.004553354 0.009712238 -0.004718971 -0.003229275 0.005405573 0.020477933 0.011858571 -0.003720411 0.012768959 -0.007900358 -0.005166195 -0.002199568 0.002264779 -0.010181399 -0.003291899 0.000360348 0.013287507 -0.007971023 -0.007544735 -0.016761377 -0.003735565 0.000933699 -0.002952609 -0.005279644 0.005245224 0.013936524 0.013398982 0.005541225 -0.019214501 0.003695967 0.005308837 0.001295031 -0.007511218 0.008003894 0.053629805 0.014943040 -0.044835786 -0.013467714 0.014297428 -0.007442922 0.002624614 0.003175104 -0.005026930 -0.000059563 -0.000769235 -0.000252072 -0.006865783 0.002571980 0.002836687 0.000640605 -0.003332263 -0.002023200 0.002858015 -0.002242765 0.000020314 0.006178982 -0.000469683 -0.002804597 -0.001188907 -0.000253813 0.000865325 -0.002497876 0.001171634 0.000384571 0.005074233 0.001808212 0.000527239 0.002310906 -0.002742485 0.001548225 0.002500559 -0.002636816 -0.003687710 0.090464855 0.025097232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.12235300188 -1154.12240832730 -0.000055325418 -1154.12247033941 -0.000062012108 -1154.12245804078 0.000012298625 -1154.12247069346 -0.000012652683 -1154.12247137500 -0.000000681532 -1154.12247144980 -0.000000074800 -1154.12247147225 -0.000000022451 -1154.12247147987 -0.000000007617 -1154.12247148035 -0.000000000488 -1154.12247148044 -0.000000000083 -1154.12247148039 0.000000000047 -1154.12247148 12 1.149063988003e+03 -6.216242485641e+03 2.153699682744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.853500 -18.818252 -18.816444 -18.814489 -18.814412 -18.759859 -14.229827 -14.226477 -14.070091 -10.039397 -10.032395 -10.007227 -10.004506 -9.999951 -9.988759 -9.973365 -9.970594 -9.964585 -9.943170 -9.938641 -9.938185 -9.926696 -9.924717 -1.127726 -1.124287 -1.039747 -0.975190 -0.971755 -0.969213 -0.890272 -0.856131 -0.810032 -0.784148 -0.759065 -0.725698 -0.718476 -0.684547 -0.679300 -0.665410 -0.617472 -0.604892 -0.590052 -0.570111 -0.546548 -0.529437 -0.511806 -0.505426 -0.488427 -0.485666 -0.484477 -0.476945 -0.476415 -0.456907 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13226 0.85938 0.94097 0.90963 0.96476 1.28810 1.19973 0.15229 0.44248 0.37364 1.13278 0.85880 0.99366 0.93157 0.99563 1.23473 1.04878 0.27128 0.41403 0.30578 1.13279 0.85877 0.99637 0.92894 0.98817 1.01148 1.27599 0.25860 0.29004 0.42242 1.13277 0.85881 0.99214 0.92964 1.37227 0.97749 0.93440 0.45138 0.30002 0.25324 1.13277 0.85881 0.99274 0.93040 1.06119 1.07925 1.14290 0.28229 0.35263 0.36321 1.13252 0.85920 0.97373 0.86225 1.22850 1.08683 1.06366 0.39455 0.38396 0.26129 1.15916 0.83110 0.82646 0.74240 0.99453 1.10769 1.01304 0.14724 0.39783 0.24266 1.15966 0.83050 0.89287 0.65072 0.95400 0.97481 0.98135 0.12844 0.21632 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0.54194 0.89201 0.80119 0.90872 -0.04138 0.17833 0.15557 1.17459 0.81417 0.79593 0.24209 0.82547 0.77569 0.86374 0.10230 0.13002 0.04742 1.17419 0.81432 0.72635 0.72031 0.92782 0.92117 0.89092 0.21291 0.21724 0.17298 0.50997 0.23236 0.50849 0.20051 0.49719 0.17183 0.50439 0.19993 0.51139 0.21652 0.50320 0.17807 0.51388 0.24804 0.49616 0.19237 0.51086 0.27381 0.50285 0.23421 0.50267 0.23353 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 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.263247 -0.187048 -0.163560 -0.202158 -0.196185 -0.246498 -0.462105 0.010532 0.020998 0.231638 0.412876 0.279279 0.519173 -0.616549 -0.278864 -0.475591 0.428466 -0.394263 -0.376783 -0.367242 -0.181013 0.228584 -0.778215 0.257675 0.290997 0.330986 0.295680 0.272098 0.318730 0.238072 0.311465 0.215333 0.262933 0.263805 0.00000 -2.20494738e+00 1.29944990e+00 -2.29868000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6044 3.3029 -0.5843 6.5314 -173.0650 -134.4270 -132.0674 -7.1568 13.6448 -19.2192 -26.5452 12.0928 14.4524 -7.1568 13.6448 -19.2192 -236.4139 35.0217 -4.9701 -46.7670 6.5479 -157.9515 -99.4336 21.6648 4.1600 11.6906 -13945.6860 -1351.1393 -1602.3260 522.5328 -321.0275 748.4176 -234.9560 -498.4366 -266.1832 -2060.6748 -2295.6207 -514.0752 -415.0782 -86.9405 250.8839 0 -1154.1224715 5.987E-9 6.328E-6 -19.7357395,8.9907081,10.7450314,-5.3208868,10.1445887,-14.2890265 C01 [X(C14H11N3O6)] -2.2049474 1.2994499 -0.229868 @ 0.000010390 -0.000008749 0.000000374 0.000001241 0.000007787 -0.000002292 0.000014209 0.000016437 -0.000005372 0.000000998 0.000006746 0.000013543 -0.000005790 0.000003480 0.000002752 -0.000007781 -0.000002109 -0.000001280 -0.000004998 0.000001559 0.000005161 -0.000016520 -0.000008864 -0.000000086 0.000004518 -0.000011996 -0.000008788 -0.000004420 0.000008439 -0.000004301 -0.000004273 0.000002454 -0.000005518 0.000001223 0.000006622 0.000006512 -0.000008267 -0.000002970 0.000001763 0.000001659 0.000001674 0.000002200 0.000002517 -0.000003545 -0.000001046 0.000003055 -0.000003907 -0.000007438 -0.000004699 0.000002493 0.000002414 0.000004148 -0.000004683 -0.000002408 0.000003860 -0.000003473 -0.000001270 0.000006783 -0.000002140 0.000003274 -0.000006036 -0.000000356 -0.000007965 0.000018710 0.000006723 -0.000007151 0.000008553 -0.000019107 -0.000001805 0.000000360 0.000001807 0.000000813 -0.000000873 -0.000001786 0.000001537 -0.000001812 0.000005603 0.000001431 -0.000002291 -0.000003612 0.000002421 -0.000001639 -0.000000010 -0.000005567 -0.000002592 -0.000006207 -0.000000552 -0.000001282 -0.000004454 -0.000002293 0.000000564 -0.000000382 0.000003211 -0.000010527 0.000016283 0.000000567 -0.000000981 -0.000002612 0.000007075 0.000001994 0.000002855 0.000010083 306.1662999999998 AuxInfo=1/0/N:23,21,20,18,19,15,14,16,22,13,17,11,12,10,7,9,8,6,4,5,2,3,1/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s1;s1;s8s10;s7;s11s13;s10;s12;s9s16;s11;s15s17;s13;s18s20;s6s7;s22;s14;s15;s16;s19;s18;s20;s21;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249973 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H11N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1662999999998 0 1 AuxInfo=1/0/N:23,21,20,18,19,15,14,16,22,13,17,11,12,10,7,9,8,6,4,5,2,3,1/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s1;s1;s8s10;s7;s11s13;s10;s12;s9s16;s11;s15s17;s13;s18s20;s6s7;s22;s14;s15;s16;s19;s18;s20;s21;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16811.inp" -scrdir="/scratch/" chk=000249973-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 000249973 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000030 0.058712 0.020716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.949846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1759.3563579382 252 596 252 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 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 0 306.1662999999998 AuxInfo=1/0/N:23,21,20,18,19,15,14,16,22,13,17,11,12,10,7,9,8,6,4,5,2,3,1/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s1;s1;s8s10;s7;s11s13;s10;s12;s9s16;s11;s15s17;s13;s18s20;s6s7;s22;s14;s15;s16;s19;s18;s20;s21;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.006979 0.000000 2.738354 2.283889 0.000000 6.389524 6.347239 7.076704 0.000000 6.370901 4.927008 6.171132 2.284563 0.000000 6.689117 10.542786 8.926767 11.673533 12.520235 0.000000 4.824691 8.471921 7.062251 10.214561 10.800438 2.349289 0.000000 2.856652 1.292244 1.285906 6.088535 5.052786 9.454377 7.486567 0.000000 5.674980 5.115572 5.997839 1.292104 1.290606 11.494623 9.876337 4.949778 0.000000 1.383557 3.618124 2.940954 5.026449 5.034928 7.720376 5.944343 2.545464 4.296979 0.000000 1.432369 5.428302 3.927095 7.110459 7.448779 5.354699 3.711565 4.248911 6.596814 2.455462 0.000000 2.405335 2.367608 2.383559 4.789227 4.172477 9.041763 7.168696 1.485452 3.768738 1.427657 3.725241 0.000000 3.713242 7.579755 6.049843 9.115932 9.704903 2.983735 1.421233 6.489186 8.766638 4.793494 2.435144 6.076844 0.000000 2.402626 6.190515 4.802619 8.118985 8.500082 4.382142 2.425233 5.138457 7.643237 3.549989 1.402514 4.759213 1.421238 0.000000 2.470294 4.777505 4.318625 4.174717 4.805727 7.733630 6.178136 3.828417 3.780754 1.420864 2.944112 2.450009 5.007373 3.985233 0.000000 3.700988 2.795407 3.551849 3.641541 2.768662 10.174776 8.349938 2.464389 2.487028 2.467863 4.916576 1.404680 7.250755 5.969312 2.837701 0.000000 4.196412 4.181186 4.730795 2.372893 2.375860 10.149914 8.484272 3.756857 1.479233 2.817754 5.142895 2.416719 7.359034 6.204091 2.430462 1.406297 0.000000 2.479003 6.244050 4.558335 7.196768 7.733202 5.345320 4.272084 4.980461 6.810528 3.085808 1.410088 4.344281 2.852293 2.465298 3.227244 5.387539 5.433925 0.000000 3.735924 5.009476 5.054163 2.773243 3.653148 9.023051 7.512423 4.303941 2.497894 2.452064 4.342647 2.819583 6.372684 5.366662 1.401982 2.462171 1.414264 4.514325 0.000000 4.238003 8.207262 6.500128 9.191067 9.940745 2.900039 2.501175 7.011819 8.940511 5.155449 2.809682 6.491776 1.422538 2.459087 5.182027 7.594793 7.577005 2.467721 6.496009 0.000000 3.742692 7.609655 5.846434 8.294548 9.030108 4.261360 3.769701 6.351336 8.039718 4.443208 2.413495 5.743060 2.444854 2.816658 4.410903 6.766749 6.709701 1.412374 5.659538 1.411044 0.000000 6.169783 9.863643 8.387030 11.379311 12.093096 1.264216 1.402328 8.860590 11.121993 7.264210 4.968365 8.525391 2.542773 3.773003 7.395575 9.689238 9.754078 5.291651 8.706351 3.073261 4.479600 0.000000 7.227220 10.670724 9.341785 12.449623 13.105024 2.444298 2.464004 9.779130 12.171469 8.345999 6.172775 9.533666 3.844520 4.851767 8.535078 10.700883 10.816321 6.681180 9.820235 4.576055 5.971606 1.526155 0.000000 2.583052 5.876571 4.758655 8.289470 8.509848 4.919315 2.666375 4.987274 7.737817 3.724615 2.158928 4.751249 2.204039 1.095436 4.310935 5.963964 6.315382 3.443091 5.619643 3.464032 3.911560 4.066235 4.844684 0.000000 2.726719 5.730099 5.026993 4.834538 5.775895 6.868844 5.492677 4.714799 4.662863 2.175028 2.640145 3.440141 4.324758 3.533154 1.092943 3.930331 3.424954 2.757091 2.167672 4.391034 3.698653 6.614408 7.801667 4.023696 0.000000 4.576191 2.517674 3.827130 3.989251 2.448079 11.166463 9.282766 2.663029 2.707796 3.459483 5.871446 2.175075 8.214843 6.895454 3.930687 1.093071 2.178972 6.368345 3.453076 8.596829 7.765547 10.643044 11.611442 6.811267 5.023201 0.000000 4.642905 6.070316 6.129897 2.428187 3.975921 9.281468 7.944775 5.396088 2.695023 3.451050 5.030785 3.912211 6.834300 5.980322 2.181063 3.440971 2.169507 5.050606 1.092994 6.849560 6.024644 9.045808 10.170868 6.294947 2.520326 4.340688 0.000000 2.735846 6.004816 4.337217 6.665020 7.148792 6.360916 5.364950 4.726705 6.263519 2.949247 2.185077 4.029772 3.945610 3.453774 3.040004 4.934575 4.954621 1.093877 4.139195 3.461507 2.191362 6.370526 7.771689 4.337749 2.797877 5.877835 4.688074 0.000000 5.328003 9.290726 7.545320 10.097920 10.952503 2.179400 2.743285 8.093470 9.918855 6.230954 3.900287 7.575496 2.174620 3.442751 6.180161 8.658835 8.586577 3.459419 7.453524 1.090661 2.188202 2.776842 4.291967 4.364117 5.323414 9.669606 7.720791 4.369235 0.000000 4.637809 8.356213 6.539931 8.624263 9.464910 4.690589 4.659322 7.075112 8.454842 5.181631 3.408461 6.429028 3.433285 3.911510 5.020864 7.355419 7.207946 2.168145 6.138525 2.164855 1.094913 5.155915 6.679169 5.006356 4.302145 8.344380 6.397165 2.516382 2.511234 0.000000 4.801695 8.155731 6.926646 10.256444 10.712770 3.222270 1.022281 7.283093 9.853029 5.939345 3.931545 7.058456 2.078110 2.533676 6.285236 8.244863 8.465353 4.772605 7.593186 3.381776 4.522681 2.065806 2.527277 2.327787 5.712836 9.122401 8.086553 5.843510 3.747433 5.492871 0.000000 6.976959 10.164166 8.997338 12.241289 12.772866 3.366988 2.573951 9.371048 11.900370 8.099671 6.095909 9.197674 3.986365 4.707038 8.379792 10.361583 10.550780 6.821447 9.644629 4.994281 6.324966 2.219656 1.103828 4.452921 7.741608 11.221271 10.054677 7.910455 4.932122 7.154471 2.182857 0.000000 7.933489 11.441803 10.193600 12.764721 13.573983 2.747671 3.200918 10.552191 12.586604 8.956957 6.847115 10.192052 4.511523 5.556692 8.995337 11.287070 11.286273 7.294875 10.218061 5.121478 6.516026 2.153743 1.103404 5.576090 8.188852 12.229133 10.464359 8.378815 4.727435 7.156638 3.314858 1.795014 0.000000 7.888290 11.271828 9.824437 13.359486 13.943251 2.760364 3.185854 10.372978 13.036876 9.081997 6.825042 10.236893 4.492629 5.539384 9.361101 11.461213 11.649519 7.264245 10.684077 5.097930 6.486034 2.153277 1.103659 5.560887 8.652058 12.348774 11.076609 8.337240 4.704622 7.120737 3.292847 1.794018 1.775421 0.000000 C14H11N3O6 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 0 306.1662999999998 AuxInfo=1/0/N:23,21,20,18,19,15,14,16,22,13,17,11,12,10,7,9,8,6,4,5,2,3,1/E:(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34OO1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;s1;s1;s8s10;s7;s11s13;s10;s12;s9s16;s11;s15s17;s13;s18s20;s6s7;s22;s14;s15;s16;s19;s18;s20;s21;s7;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5182880 0.0990952 0.0902538 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= 12880 NPrTT= 67677 LenC2= 10183 LenP2D= 32354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.72D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1153.44484556641 -1153.54345761933 -0.098612052919 -1147.98620019158 5.557257427747 -1153.61457548769 -5.628375296109 -1151.59894203858 2.015633449107 -1154.06272456149 -2.463782522909 -1154.04615608678 0.016568474710 -1153.96667064513 0.079485441649 -1154.11691944626 -0.150248801122 -1154.12200550619 -0.005086059935 -1154.12231093001 -0.000305423814 -1154.12256511415 -0.000254184140 -1154.12258158348 -0.000016469331 -1154.12258289265 -0.000001309171 -1154.12246897830 0.000113914348 -1154.12246571874 0.000003259554 -1154.12246941507 -0.000003696322 -1154.12246943609 -0.000000021026 -1154.12246971872 -0.000000282624 -1154.12246973324 -0.000000014525 -1154.12246974030 -0.000000007063 -1154.12246974161 -0.000000001301 -1154.12246974163 -0.000000000021 -1154.12246974168 -0.000000000052 -1154.12246974 24 1.149063998655e+03 -6.216242710404e+03 2.153699884069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226737. 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= 31878 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= 1.39D-14 1.00D-09 XBig12= 1.04D+03 1.34D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.02D+03 1.02D+01. 102 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.20D+00 1.06D-01. 102 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.77D-03 3.55D-03. 91 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.43D-07 5.53D-05. 27 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.62D-11 7.68D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.16D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 529 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.347 4.706 185.641 5.537 -13.469 135.946 658.531 -16.563 440.723 62.265 -43.813 282.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2846.500S Fri Feb 2 20:02:08 2018 -18.85350 -18.81826 -18.81645 -18.81449 -18.81441 -18.75987 -14.22983 -14.22648 -14.07008 -10.03940 -10.03239 -10.00722 -10.00450 -9.99995 -9.98875 -9.97336 -9.97059 -9.96459 -9.94316 -9.93863 -9.93818 -9.92670 -9.92472 -1.12773 -1.12429 -1.03975 -0.97519 -0.97176 -0.96921 -0.89027 -0.85613 -0.81003 -0.78415 -0.75906 -0.72570 -0.71847 -0.68455 -0.67930 -0.66541 -0.61747 -0.60489 -0.59005 -0.57011 -0.54655 -0.52943 -0.51181 -0.50543 -0.48843 -0.48567 -0.48448 -0.47694 -0.47642 -0.45691 -0.45400 -0.44607 -0.44516 -0.43911 -0.42745 -0.42405 -0.41476 -0.40403 -0.39234 -0.38566 -0.38153 -0.37072 -0.36646 -0.36140 -0.35445 -0.33832 -0.33083 -0.29657 -0.29527 -0.28277 -0.28095 -0.27368 -0.26952 -0.26832 -0.25279 -0.24993 -0.24451 -0.22680 -0.22473 -0.15408 -0.15109 -0.09011 -0.07790 -0.07185 -0.06098 -0.02765 0.00640 0.02167 0.03826 0.05005 0.05935 0.07170 0.07733 0.08947 0.09449 0.10616 0.11293 0.11770 0.12554 0.12672 0.13113 0.13569 0.14035 0.14521 0.14914 0.15048 0.16707 0.17855 0.18307 0.18673 0.19234 0.20851 0.21584 0.22068 0.22585 0.22897 0.24240 0.25024 0.25479 0.25696 0.26468 0.27095 0.28045 0.28157 0.28478 0.29333 0.29690 0.30515 0.30764 0.31546 0.32402 0.32937 0.33226 0.33430 0.33730 0.34611 0.34926 0.35674 0.36146 0.36358 0.37388 0.37661 0.38285 0.39153 0.39991 0.40251 0.41668 0.42417 0.43019 0.44253 0.46540 0.47109 0.47870 0.48165 0.49778 0.50262 0.50642 0.51419 0.52030 0.53517 0.54162 0.54984 0.55891 0.57122 0.58960 0.59057 0.59770 0.59866 0.60280 0.62451 0.62882 0.64325 0.65214 0.65883 0.66253 0.67481 0.68225 0.69427 0.71787 0.72446 0.74824 0.75848 0.77317 0.77881 0.79036 0.79818 0.81139 0.81921 0.84690 0.85709 0.88183 0.89679 0.90042 0.91520 0.92593 0.93041 0.93964 0.95978 0.97494 0.99578 1.00849 1.02056 1.03664 1.03968 1.05747 1.07114 1.09659 1.10024 1.16533 1.19172 1.19779 1.20577 1.26417 1.30362 1.31918 1.32343 1.37363 1.38650 1.41254 1.44749 1.53142 1.54900 1.65727 1.69224 1.74404 1.79421 22.19966 22.27363 22.38635 22.49435 22.50236 22.53425 22.53659 22.58894 22.60172 22.61364 22.64262 22.67385 22.72047 22.74335 31.30721 31.33724 31.46626 41.43263 41.43639 41.51524 41.52094 41.54135 41.54676 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 O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.263193 -0.187058 -0.163535 -0.202156 -0.196187 -0.246490 -0.462244 0.010530 0.021004 0.231429 0.412908 0.279445 0.519352 -0.616711 -0.278865 -0.475589 0.428355 -0.394285 -0.376760 -0.367163 -0.181031 0.228625 -0.778168 0.257719 0.290997 0.330984 0.295672 0.272120 0.318712 0.238091 0.311462 0.215326 0.262915 0.263790 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 C C C C C C C C C C C C C C -0.263193 -0.187058 -0.163535 -0.202156 -0.196187 -0.246490 -0.150782 0.010530 0.021004 0.231429 0.412908 0.279445 0.519352 -0.358992 0.012132 -0.144605 0.428355 -0.122164 -0.081087 -0.048451 0.057059 0.228625 -0.036137 0.00000 2.38459432e+00 -5.34230305e-01 -7.94726418e-01 3.56347003e+02 4.70578019e+00 1.85640952e+02 5.53734073e+00 -1.34690275e+01 1.35946074e+02 -4.3719 -1.2771 -0.0013 -0.0011 -0.0007 3.8504 12.7651 25.6983 39.3745 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 12.6567 25.6772 39.3717 46.3089 53.9159 56.4852 67.4821 92.0714 101.1852 130.5747 148.8920 164.2804 172.7167 209.2471 259.7552 274.4308 284.1492 321.2519 338.4665 354.0580 359.4535 425.8975 429.8513 451.0297 487.6470 509.4023 515.6411 546.7788 567.9621 599.1931 617.9033 635.9776 644.2983 653.1194 670.9950 680.0453 691.4023 710.3845 733.5046 750.6525 757.9449 797.2200 805.7889 846.8981 871.9763 875.5745 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