Gaussian 09 GINC-KIMIK2100 CBGUSER 000000252 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.12799999999987 0 1 AuxInfo=1/0/N:15,11,12,10,14,9,13,16,17,8,4,5,6,7,2,1,3/CRV:4.3,5.3,7.3,8.3,9.3,12.2,14.2,17.1/rA:30OOO1NN2NN2NCC3CCC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s4s10;s2s9;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s11;s11;s12;s4;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16496.inp" -scrdir="/scratch/" chk=000000252.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000252 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 15 15 9 27 12 28 16 11 13 22 10 14 13 17 26 16 17 17 29 30 10 12 18 11 19 20 15 21 14 16 23 24 25 1.4164 0.9726 1.4271 0.9724 1.229 1.4395 1.3756 1.0141 1.2997 1.3741 1.3753 1.3727 1.0138 1.385 1.3068 1.3707 1.0142 1.0141 1.5078 1.5244 1.0952 1.5165 1.0945 1.0945 1.523 1.0972 1.3499 1.5092 1.094 1.0953 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 11 11 13 10 13 13 17 16 17 17 29 1 1 1 10 10 12 5 5 9 4 4 4 10 10 19 2 2 2 9 9 15 4 4 6 5 5 13 12 12 12 23 23 24 3 3 7 6 6 7 1 2 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 27 28 13 22 22 14 17 26 26 17 29 30 30 10 12 18 12 18 18 9 11 11 10 19 20 19 20 20 9 15 21 15 21 21 6 14 14 13 16 16 23 24 25 24 25 25 7 14 14 7 8 8 108.333 107.6094 123.6395 119.3844 116.9746 117.96 121.6608 116.8619 121.4773 119.5073 121.4538 121.1674 117.3788 106.1684 109.601 108.7742 112.1829 109.1056 110.8523 118.2185 124.9998 116.7816 110.5666 110.0215 110.0006 108.7351 108.7553 108.7186 109.7318 109.2636 107.0893 112.8675 109.9607 107.7462 122.8347 118.343 118.8223 124.4876 116.7948 118.7176 111.6841 110.5255 110.761 108.3793 108.7098 106.6125 122.656 119.2296 118.1143 123.1776 113.8982 122.9242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 13 13 13 22 22 22 11 11 22 22 14 14 10 10 17 17 26 26 13 13 26 26 17 17 16 16 29 29 30 30 1 1 12 12 18 18 1 1 1 10 10 10 18 18 18 5 5 5 9 9 9 2 2 2 9 9 9 21 21 21 4 4 6 6 5 5 13 13 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 12 12 12 11 11 11 11 11 11 13 13 13 13 10 10 14 14 13 13 13 13 17 17 17 17 16 16 17 17 17 17 17 17 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 10 12 18 9 15 21 10 19 20 10 19 20 6 14 6 14 9 11 13 16 4 14 4 14 7 8 7 8 3 14 6 8 6 7 6 7 5 11 5 11 5 11 2 15 21 2 15 21 2 15 21 4 19 20 4 19 20 23 24 25 23 24 25 23 24 25 5 16 5 16 3 7 3 7 -67.6274 53.741 175.0826 178.2029 -57.5559 58.8826 0.6842 -119.4382 120.8183 -179.7876 60.09 -59.6535 179.5548 -0.4481 0.016 -179.9869 179.9778 0.0796 0.2486 -179.8179 -179.9826 0.0203 -0.0261 179.9769 -0.0197 179.9615 -179.9742 0.007 179.9358 0.005 0.0062 -179.9733 0.0311 -179.9876 179.9979 -0.0209 62.9541 -117.1392 -56.7433 123.1633 -179.9774 -0.0708 -173.9441 63.938 -56.4012 -56.2716 -178.3895 61.2714 65.9748 -56.1431 -176.4822 -0.5082 120.3822 -121.3858 179.5922 -59.5174 58.7147 177.4952 56.7522 -61.1786 -60.1242 179.1327 61.202 61.475 -59.268 -177.1987 -0.0738 179.9939 179.9234 -0.0089 0.1257 -179.941 -179.9368 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7373 LenP2D= 24447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.23D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 143 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00160 0.00301 0.00330 0.00386 0.00521 0.00711 0.01318 0.01538 0.01819 0.01948 0.02098 0.02218 0.02241 0.02273 0.02408 0.02463 0.02946 0.04441 0.05074 0.05471 0.05577 0.05671 0.05783 0.06179 0.06572 0.06798 0.07906 0.08263 0.09686 0.10854 0.14504 0.14693 0.15369 0.15735 0.15917 0.16006 0.16108 0.16623 0.17573 0.18302 0.19566 0.20529 0.21488 0.22518 0.23562 0.23896 0.24822 0.24916 0.25208 0.25270 0.26098 0.28656 0.29302 0.30462 0.31071 0.33614 0.33958 0.34185 0.34225 0.34326 0.34400 0.34548 0.35234 0.36624 0.39100 0.42016 0.43616 0.45234 0.45277 0.45367 0.45624 0.45907 0.46608 0.47556 0.48857 0.49879 0.51075 0.52242 0.53805 0.54830 0.62607 0.64840 0.70487 RFO step: Lambda=-6.82577427D-08. 1 2 3 0.00087906 0.00000123 0.00000000 0.00000125 0.00000030 0.00000030 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 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 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 2.74295 1.91189 2.81148 1.87170 2.38364 2.80582 2.62223 1.93097 2.47927 2.66739 2.64250 2.67255 1.93217 2.71407 2.49034 2.61876 1.92190 1.92360 2.88354 2.95809 2.10779 2.88999 2.08148 2.10059 2.89536 2.08573 2.64249 2.80433 2.08208 2.08661 2.09626 1.83029 1.88719 2.04676 2.07947 2.09966 2.09391 2.06191 2.08309 2.11027 2.11535 2.14692 2.01824 2.08307 1.90291 1.89774 1.91142 1.97185 1.90319 1.87608 2.02012 2.12078 2.14207 1.89601 1.91956 1.91947 1.91386 1.91452 1.90045 1.92028 1.94117 1.82845 1.94378 1.89705 1.92933 2.07379 2.11244 2.09676 2.06873 2.10567 2.10233 1.91218 1.93091 1.93435 1.91134 1.87495 1.89915 2.11039 2.15684 2.01557 2.16651 2.01623 2.10024 -0.02142 2.13534 -2.10252 -1.60163 0.56062 2.64534 -0.66613 -2.76090 1.42940 2.11970 0.02493 -2.06796 -2.83718 0.32581 0.66449 -2.45571 3.05194 -0.11145 -0.30751 2.95547 -3.12060 -0.00020 0.27023 -2.89255 -0.05626 3.10738 2.83205 -0.28750 -3.08395 0.08641 0.00845 3.12699 -0.32138 2.84136 3.10362 -0.01683 0.07133 -3.04817 -2.04075 1.12293 2.15755 -0.96196 3.05833 0.89760 -1.23202 -1.10985 3.01261 0.88299 0.99061 -1.17013 2.98344 0.58063 2.67894 -1.51797 -2.58430 -0.48599 1.60028 -3.10991 1.06436 -1.04388 -0.96106 -3.06999 1.10496 1.14976 -0.95916 -3.06740 0.19723 -3.06551 -2.92269 0.09775 -0.23292 2.87905 3.03240 -0.13882 -0.00002 0.00003 0.00000 -0.00002 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0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00002 0.00001 -0.00003 -0.00003 -0.00012 -0.00004 -0.00002 0.00003 0.00001 0.00008 0.00001 0.00005 -0.00004 0.00003 0.00001 0.00001 0.00006 0.00010 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00007 0.00000 -0.00001 0.00000 -0.00005 -0.00027 0.00027 0.00010 0.00015 0.00005 -0.00002 0.00002 -0.00015 -0.00002 -0.00011 -0.00004 -0.00007 -0.00005 -0.00003 0.00005 0.00006 0.00000 -0.00003 -0.00006 0.00013 -0.00007 -0.00007 0.00003 0.00014 -0.00005 0.00004 -0.00008 0.00012 -0.00009 -0.00018 -0.00003 0.00013 0.00005 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00005 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00008 0.00007 0.00049 0.00051 0.00049 0.00349 0.00347 0.00337 0.00041 0.00051 0.00050 0.00198 0.00208 0.00207 -0.00016 -0.00011 -0.00174 -0.00169 0.00011 0.00000 0.00030 0.00011 0.00021 0.00017 0.00088 0.00083 -0.00013 -0.00009 -0.00078 -0.00074 0.00026 0.00025 -0.00009 -0.00013 -0.00102 -0.00098 -0.00015 -0.00012 -0.00064 -0.00053 -0.00061 -0.00050 -0.00061 -0.00050 -0.00061 -0.00056 -0.00069 -0.00066 -0.00061 -0.00074 -0.00064 -0.00059 -0.00072 -0.00041 -0.00045 -0.00056 -0.00052 -0.00057 -0.00067 -0.00015 -0.00020 -0.00016 -0.00008 -0.00013 -0.00009 0.00010 0.00005 0.00009 -0.00023 -0.00004 -0.00018 0.00001 -0.00003 -0.00002 -0.00022 -0.00022 0.00000 0.00000 -0.00004 0.00000 0.00006 -0.00002 -0.00003 -0.00001 0.00002 0.00006 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00007 0.00003 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00018 -0.00008 0.00030 0.00016 -0.00007 -0.00002 0.00005 -0.00008 -0.00002 -0.00022 -0.00014 -0.00014 0.00004 0.00009 -0.00006 0.00004 -0.00006 -0.00006 0.00008 -0.00007 -0.00002 -0.00017 0.00000 0.00009 -0.00002 0.00008 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00008 -0.00010 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00005 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00008 0.00006 -0.00030 -0.00016 -0.00021 0.00026 0.00031 0.00030 -0.00079 -0.00067 -0.00075 0.00037 0.00050 0.00042 0.00059 0.00061 -0.00062 -0.00060 0.00029 0.00000 -0.00027 -0.00030 0.00020 0.00017 0.00046 0.00043 -0.00015 0.00000 -0.00039 -0.00025 0.00019 0.00026 -0.00008 -0.00023 -0.00216 -0.00202 -0.00015 -0.00001 0.00042 0.00072 0.00024 0.00054 0.00034 0.00063 -0.00007 -0.00014 -0.00009 0.00008 0.00001 0.00006 -0.00002 -0.00008 -0.00004 0.00049 0.00038 0.00044 0.00018 0.00007 0.00012 -0.00069 -0.00064 -0.00067 -0.00065 -0.00060 -0.00063 -0.00070 -0.00066 -0.00069 -0.00004 -0.00001 -0.00002 0.00001 -0.00012 -0.00019 -0.00015 -0.00023 -0.00003 0.00006 -0.00005 0.00001 0.00002 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-0.00027 0.00014 -0.00068 -0.00070 -0.00078 -0.00058 -0.00060 -0.00068 -0.00066 -0.00067 -0.00076 0.00009 -0.00007 -0.00012 -0.00034 -0.00050 -0.00055 -0.00084 -0.00085 -0.00084 -0.00073 -0.00073 -0.00072 -0.00060 -0.00061 -0.00060 -0.00027 -0.00004 -0.00020 0.00003 -0.00014 -0.00022 -0.00037 -0.00044 2.74292 1.91195 2.81143 1.87171 2.38367 2.80576 2.62208 1.93093 2.47927 2.66748 2.64251 2.67261 1.93218 2.71417 2.49029 2.61886 1.92194 1.92363 2.88359 2.95820 2.10781 2.88997 2.08149 2.10063 2.89535 2.08570 2.64249 2.80425 2.08208 2.08661 2.09625 1.83026 1.88709 2.04694 2.07987 2.09997 2.09389 2.06187 2.08316 2.11004 2.11532 2.14659 2.01806 2.08286 1.90290 1.89781 1.91141 1.97194 1.90313 1.87598 2.02015 2.12084 2.14198 1.89577 1.91958 1.91971 1.91378 1.91463 1.90039 1.92041 1.94112 1.82827 1.94376 1.89714 1.92936 2.07392 2.11231 2.09675 2.06870 2.10569 2.10235 1.91224 1.93083 1.93440 1.91135 1.87490 1.89915 2.11037 2.15689 2.01554 2.16654 2.01606 2.10037 -0.02123 2.13569 -2.10225 -1.59789 0.56440 2.64902 -0.66651 -2.76106 1.42915 2.12205 0.02751 -2.06547 -2.83675 0.32630 0.66213 -2.45800 3.05234 -0.11145 -0.30749 2.95527 -3.12019 0.00014 0.27157 -2.89129 -0.05654 3.10729 2.83087 -0.28849 -3.08351 0.08692 0.00828 3.12663 -0.32455 2.83836 3.10332 -0.01695 0.07111 -3.04799 -2.04111 1.12298 2.15728 -0.96182 3.05765 0.89690 -1.23280 -1.11043 3.01201 0.88230 0.98995 -1.17080 2.98268 0.58072 2.67887 -1.51809 -2.58464 -0.48649 1.59973 -3.11075 1.06351 -1.04471 -0.96179 -3.07072 1.10424 1.14916 -0.95977 -3.06800 0.19696 -3.06555 -2.92289 0.09778 -0.23307 2.87883 3.03203 -0.13926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.006033 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800482e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 14 15 15 15 9 27 12 28 16 11 13 22 10 14 13 17 26 16 17 17 29 30 10 12 18 11 19 20 15 21 14 16 23 24 25 1.4515 1.0117 1.4878 0.9905 1.2614 1.4848 1.3876 1.0218 1.312 1.4115 1.3983 1.4143 1.0225 1.4362 1.3178 1.3858 1.017 1.0179 1.5259 1.5654 1.1154 1.5293 1.1015 1.1116 1.5322 1.1037 1.3983 1.484 1.1018 1.1042 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 12 11 11 13 10 13 13 17 16 17 17 29 1 1 1 10 10 12 5 5 9 4 4 4 10 10 19 2 2 2 9 9 15 4 4 6 5 5 13 12 12 12 23 23 24 3 3 7 6 6 7 1 2 4 4 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 27 28 13 22 22 14 17 26 26 17 29 30 30 10 12 18 12 18 18 9 11 11 10 19 20 19 20 20 9 15 21 15 21 21 6 14 14 13 16 16 23 24 25 24 25 25 7 14 14 7 8 8 104.8681 108.1278 117.2705 119.1449 120.3018 119.9721 118.1388 119.3521 120.9095 121.2009 123.0096 115.6366 119.3513 109.0284 108.7326 109.5164 112.9785 109.0446 107.4913 115.7446 121.5116 122.7314 108.6332 109.9824 109.9778 109.6558 109.6938 108.8878 110.0242 111.221 104.7625 111.3705 108.6927 110.5426 118.8191 121.0341 120.1354 118.5293 120.6459 120.4544 109.5601 110.633 110.8301 109.5115 107.4268 108.8131 120.9166 123.5777 115.4837 124.1316 115.5215 120.3349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 27 27 27 28 28 28 13 13 13 22 22 22 11 11 22 22 14 14 10 10 17 17 26 26 13 13 26 26 17 17 16 16 29 29 30 30 1 1 12 12 18 18 1 1 1 10 10 10 18 18 18 5 5 5 9 9 9 2 2 2 9 9 9 21 21 21 4 4 6 6 5 5 13 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 9 9 9 12 12 12 11 11 11 11 11 11 13 13 13 13 10 10 14 14 13 13 13 13 17 17 17 17 16 16 17 17 17 17 17 17 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 10 12 18 9 15 21 10 19 20 10 19 20 6 14 6 14 9 11 13 16 4 14 4 14 7 8 7 8 3 14 6 8 6 7 6 7 5 11 5 11 5 11 2 15 21 2 15 21 2 15 21 4 19 20 4 19 20 23 24 25 23 24 25 23 24 25 5 16 5 16 3 7 3 -1.2272 122.3461 -120.4657 -91.7668 32.1211 151.5668 -38.1664 -158.1877 81.8985 121.4497 1.4283 -118.4854 -162.5584 18.6673 38.0726 -140.7017 174.8632 -6.3858 -17.6193 169.3357 -178.7971 -0.0115 15.4833 -165.7312 -3.2233 178.04 162.2643 -16.4724 -176.6974 4.9508 0.4844 179.1635 -18.4135 162.798 177.8243 -0.9642 4.0867 -174.6475 -116.9265 64.3393 123.6182 -55.116 175.2296 51.4286 -70.5895 -63.5894 172.6096 50.5914 56.7576 -67.0434 170.9384 33.2678 153.492 -86.9735 -148.0695 -27.8453 91.6892 -178.1844 60.9832 -59.8099 -55.065 -175.8973 63.3096 65.8763 -54.956 -175.7491 11.3003 -175.6409 -167.4579 5.6009 -13.3455 164.9574 173.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12799999999987 AuxInfo=1/0/N:15,11,12,10,14,9,13,16,17,8,4,5,6,7,2,1,3/CRV:4.3,5.3,7.3,8.3,9.3,12.2,14.2,17.1/rA:30OOO1NN2NN2NCC3CCC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s4s10;s2s9;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s11;s11;s12;s4;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.647893 0.000000 4.999730 5.395966 0.000000 4.569714 4.634431 4.705049 0.000000 2.842468 3.373676 2.733120 2.782169 0.000000 6.156937 6.180107 3.969223 2.415722 3.640609 0.000000 6.371559 6.530496 2.294731 4.186371 3.705277 2.356932 0.000000 8.118279 8.109385 4.643608 4.713223 5.482368 2.299421 2.352315 0.000000 1.416430 2.414422 4.954021 3.815111 2.411646 5.627073 6.106756 7.716705 0.000000 2.338612 2.881731 4.032288 2.430172 1.299746 4.120042 4.772451 6.236783 1.507788 0.000000 3.471157 3.659608 5.032613 1.439482 2.500068 3.749781 5.130370 6.038450 2.575641 1.516528 0.000000 2.403938 1.427077 5.044345 4.787635 2.968157 6.343298 6.490903 8.280638 1.524440 2.516551 3.683884 0.000000 4.841257 4.951581 3.563400 1.375649 2.410621 1.375342 2.810744 3.591163 4.255844 2.748091 2.481627 5.030785 0.000000 4.108395 4.390055 2.366353 2.340507 1.374099 2.346062 2.483130 4.109573 3.677305 2.291772 2.813986 4.255203 1.349931 0.000000 2.969872 2.406312 6.355164 6.166041 4.410072 7.841944 7.957575 9.792846 2.539303 3.879193 4.929971 1.523039 6.510946 5.738387 0.000000 5.089939 5.370376 1.229024 3.723654 2.456727 2.740700 1.385019 3.608954 4.864376 3.649916 4.323120 5.190906 2.461259 1.509192 6.627144 0.000000 6.779734 6.837936 3.458839 3.671196 4.116759 1.372678 1.306769 1.370651 6.383951 4.922861 4.881001 6.936247 2.399518 2.746677 8.442456 2.325683 0.000000 2.050399 2.733785 5.958723 3.983924 3.302620 6.100142 6.904760 8.303238 1.095161 2.133954 2.569461 2.170680 4.733937 4.425620 2.774374 5.744522 7.020388 0.000000 3.997058 3.262706 5.715284 2.085422 3.186714 4.365970 5.818868 6.631529 2.821415 2.136390 1.094538 3.644026 3.188139 3.559544 4.793145 5.033601 5.527002 2.562809 0.000000 3.411167 4.377351 5.727666 2.085171 3.192160 4.374862 5.831601 6.643189 2.815783 2.136656 1.094547 4.177099 3.195600 3.568841 5.219346 5.045521 5.538521 2.551789 1.779041 0.000000 2.637740 2.039756 4.267780 5.047715 2.721169 6.220113 5.973097 7.956221 2.160948 2.778687 4.167227 1.097186 4.990274 3.980180 2.131231 4.628719 6.602705 3.075151 4.302570 4.746684 0.000000 5.444349 5.407941 5.573684 1.014075 3.795240 2.593620 4.729730 4.765429 4.672829 3.377270 2.129072 5.671419 2.046045 3.241749 7.001670 4.505860 3.960077 4.676378 2.505299 2.502598 6.006476 0.000000 2.688840 3.366819 6.466347 6.609810 4.664287 8.228497 8.210455 10.138478 2.816475 4.223538 5.375024 2.178934 6.894547 6.035904 1.093995 6.843423 8.770911 3.128821 5.421306 5.518020 2.495201 7.478617 0.000000 3.956751 2.646939 6.693232 6.910512 5.046221 8.439153 8.389414 10.285198 3.486284 4.676986 5.756046 2.165479 7.158280 6.322291 1.095348 7.069434 8.948755 3.779031 5.533851 6.163273 2.464364 7.753347 1.775466 0.000000 3.390620 2.684896 7.185568 6.301195 4.982928 8.212009 8.605546 10.281846 2.811603 4.197970 4.960551 2.168630 6.859468 6.270227 1.095600 7.319296 8.954992 2.600884 4.662637 5.131925 3.053477 7.032378 1.779358 1.756791 0.000000 6.800277 6.748744 4.983037 2.591553 4.446974 1.013815 3.268753 2.487843 6.206407 4.711481 4.027819 7.003585 2.044365 3.244600 8.480443 3.754485 2.089351 6.533080 4.541403 4.548432 6.996932 2.356820 8.908056 9.110247 8.746512 0.000000 0.972564 3.809950 4.296890 4.807924 2.582937 6.049450 5.906833 7.835292 1.954162 2.553569 3.911080 2.517144 4.802070 3.845653 3.191478 4.576928 6.483475 2.853021 4.510171 4.020363 2.321518 5.755412 2.837713 4.012744 3.868699 6.802039 0.000000 4.344345 0.972387 5.714445 5.489957 4.055647 6.845837 6.982518 8.637795 3.252066 3.760965 4.600843 1.954917 5.686270 5.034089 2.537981 5.828439 7.385964 3.614082 4.180591 5.346571 2.265128 6.262462 3.537407 2.352108 2.922023 7.451668 4.382712 0.000000 8.576559 8.511366 5.522426 4.763681 6.013901 2.486689 3.265313 1.014158 8.106902 6.601858 6.170616 8.757371 3.861817 4.651116 10.270531 4.412923 2.087557 8.581236 6.703021 6.713234 8.542227 4.598245 10.657343 10.803804 10.669958 2.243314 8.393886 9.088435 0.000000 8.780458 8.786739 4.847918 5.654231 6.126171 3.242853 2.615809 1.014090 8.445997 6.999706 6.934334 8.926675 4.458477 4.778447 10.428814 3.991002 2.084655 9.103971 7.541314 7.554024 8.502282 5.761786 10.741949 10.868373 10.987553 3.501610 8.409056 9.249757 1.732859 0.000000 1.0407623 0.2549145 0.2300381 -14.03731 -13.99250 -13.97090 -10.02971 -10.00141 -9.96138 -9.95232 -9.94827 -9.94223 -9.93709 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3.761387 5.264623 2.137275 2.988141 4.071236 5.346829 6.320469 3.204596 2.172596 1.111584 4.076051 2.915688 3.221486 5.406577 4.546645 5.142413 3.109915 1.800434 0.000000 2.777908 2.066038 6.032745 4.113417 3.407317 5.848519 6.616137 7.891983 2.185398 2.743331 3.497541 1.103720 4.651612 4.437219 2.180025 5.626640 6.678477 3.082770 3.213842 4.453995 0.000000 5.500478 4.095230 5.671052 1.021826 3.652894 2.686973 4.786812 4.949248 4.439858 3.217479 2.174046 4.557755 2.097727 3.276578 6.079840 4.557280 4.057315 4.949500 2.363266 2.890881 4.274509 0.000000 2.457266 3.439630 6.964133 6.239207 4.682042 7.946817 8.232631 9.907974 2.752736 4.143101 5.250990 2.166054 6.642207 6.026762 1.101787 6.989069 8.599343 3.159594 5.027193 5.890496 2.550572 6.608710 0.000000 3.864982 2.766123 8.147516 6.351410 5.559154 8.293677 9.029755 10.383764 3.522241 4.742261 5.426093 2.181524 7.047019 6.771018 1.104188 7.930153 9.153194 3.845074 4.857127 6.164302 2.497783 6.462322 1.801620 0.000000 3.243241 2.762092 7.819010 6.237153 5.214292 8.296018 8.939834 10.467528 2.842068 4.289183 5.006330 2.187875 6.937383 6.539717 1.109293 7.706845 9.153621 2.665796 4.538555 5.459982 3.103960 6.564852 1.782283 1.799932 0.000000 6.968515 6.569514 5.106816 2.604004 4.508938 1.022463 3.310428 2.581366 6.248918 4.760458 4.017538 6.748097 2.098208 3.333763 8.268018 3.852832 2.128646 6.787940 4.680329 4.292800 6.371205 2.606938 8.584274 8.762371 8.785392 0.000000 1.011728 4.326389 3.686311 4.492505 1.889174 5.538639 5.243061 7.237206 1.970811 2.257106 3.783718 3.099354 4.286348 3.206433 3.758620 3.869038 5.871558 2.728713 4.313949 4.247988 3.167392 5.245999 3.343963 4.696047 4.222792 6.376039 0.000000 4.137389 0.990459 7.857792 4.827265 4.952648 7.143854 8.384225 9.465256 2.927867 3.715115 3.682296 2.027670 5.887494 5.973157 2.484698 7.378714 8.262693 2.768752 2.819298 4.188667 2.847232 4.916397 3.534088 2.729423 2.365567 7.392772 4.845466 0.000000 8.610231 8.725160 5.597395 4.895412 6.101458 2.605570 3.265356 1.017027 8.182017 6.719931 6.296915 8.693376 3.987492 4.748926 10.156563 4.505756 2.119045 8.854140 7.013639 6.603142 8.136076 4.874353 10.307629 10.619041 10.798312 2.456221 7.847187 9.613951 0.000000 8.561443 9.405361 4.749694 5.659083 6.091097 3.277749 2.501501 1.017924 8.403508 6.986700 6.882377 9.122259 4.447988 4.714946 10.502690 3.935149 2.043824 9.091629 7.759422 7.117501 8.583153 5.906219 10.481254 11.071319 11.143883 3.584015 7.674630 10.285799 1.756530 0.000000 1.0263342 0.2480524 0.2102309 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7332 LenP2D= 24245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.46D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -848.679547829840 -848.632831167908 0.046716661931 -848.613742302103 0.019088865806 -846.661681817758 1.952060484345 -848.890982282985 -2.229300465227 -848.884169038606 0.006813244379 -848.978982534548 -0.094813495942 -849.068409916137 -0.089427381589 -849.084393245221 -0.015983329084 -849.086168281535 -0.001775036314 -849.086285424942 -0.000117143408 -849.086302560472 -0.000017135530 -849.086307387437 -0.000004826965 -849.086400513956 -0.000093126519 -849.086393696898 0.000006817058 -849.086401551115 -0.000007854218 -849.086401679449 -0.000000128334 -849.086401740949 -0.000000061500 -849.086401744534 -0.000000003585 -849.086401745114 -0.000000000579 -849.086401745136 -0.000000000022 -849.086401745141 -0.000000000005 -849.086401745 22 8.466009757312e+02 -4.477897259749e+03 1.536693118917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18971358e+00 -3.60747740e+00 -9.03604524e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025927944 -0.003997094 0.034309528 -0.013546413 -0.027851094 -0.014909193 0.013593187 0.051122077 0.004672858 -0.039291113 -0.015392533 -0.004557840 0.021559066 -0.002935783 0.001991493 0.007819308 -0.039568754 -0.001651407 -0.029302312 0.003801021 -0.003104959 -0.016002679 -0.004387720 -0.002043251 -0.015652658 -0.004230439 -0.017682531 0.002937067 -0.002730652 -0.011991292 0.009304403 0.004227118 0.000388079 0.014900699 0.014697993 0.003540308 0.017704636 -0.007609145 0.001468885 -0.030494827 0.054809927 0.002046223 0.005561755 -0.002454195 0.004809119 0.025536766 -0.035214273 0.000663559 -0.008341264 0.013911772 -0.000126573 0.007017969 -0.002743080 0.002765539 0.008208827 -0.005487281 -0.006704303 0.006572922 -0.007088894 0.007787502 -0.009304188 0.007154592 0.009581841 0.002317299 -0.008643515 -0.000505783 0.002019545 0.002082345 0.005737668 0.001930700 0.006855792 -0.004540950 0.002770090 -0.006326250 0.000714922 -0.007305785 -0.006313824 -0.001260924 -0.011637279 0.014464575 0.001429259 0.003251600 0.006440331 -0.013284626 -0.001982061 -0.002118618 -0.000327136 0.003926797 0.005525599 0.000783988 0.054809927 0.015023209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.123935097490 -849.123946646869 -0.000011549379 -849.123946453096 0.000000193773 -849.123946746048 -0.000000292952 -849.123946763766 -0.000000017718 -849.123946770089 -0.000000006323 -849.123946770153 -0.000000000064 -849.123946770211 -0.000000000058 -849.123946770188 0.000000000023 -849.123946770 9 8.453453067490e+02 -4.436108229093e+03 1.516354947042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773386 -18.737022 -18.710092 -14.077544 -14.053796 -14.038636 -14.012996 -13.982663 -10.034431 -10.011497 -9.981758 -9.959849 -9.956546 -9.956014 -9.954062 -9.935837 -9.889572 -0.958448 -0.939819 -0.921167 -0.915099 -0.903469 -0.857625 -0.838519 -0.810685 -0.728195 -0.697303 -0.656943 -0.643141 -0.605929 -0.599222 -0.560624 -0.549386 -0.544166 -0.510821 -0.482485 -0.470538 -0.463059 -0.454873 -0.442511 -0.427106 -0.425202 -0.418965 -0.411386 -0.398390 -0.381449 -0.367523 -0.341738 -0.333867 -0.332622 -0.327642 -0.324542 -0.294908 -0.288617 -0.273853 -0.253001 -0.242233 -0.227308 -0.217718 -0.212543 -0.203069 -0.184172 -0.177151 -0.074366 -0.046396 -0.014045 0.014733 0.029069 0.030622 0.056268 0.070755 0.083185 0.092709 0.096997 0.103783 0.112896 0.121426 0.128101 0.134926 0.151198 0.154368 0.166419 0.175053 0.182182 0.186416 0.186901 0.198402 0.204766 0.208615 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29.117275 22.044645 22.046717 22.046365 22.045362 22.045218 15.959441 15.956346 15.956898 15.960557 15.957368 15.958202 15.954184 15.953969 15.955987 1.851136 2.464576 2.297449 2.498445 2.028511 2.077849 2.088268 2.102776 1.781561 1.672029 1.651126 1.659924 1.735262 1.739407 1.534857 1.539462 1.485292 1.667741 1.508866 1.682221 1.582554 1.554994 1.470858 1.435667 1.413726 1.681299 1.288601 1.428255 1.334031 1.332103 1.305181 1.329355 1.706718 2.178972 1.287240 1.704378 1.973587 2.013882 1.961248 2.247721 1.906726 2.007589 1.911176 2.221063 1.765067 2.368427 1.787542 2.090561 1.915093 1.389266 1.533924 1.533838 1.536596 1.792726 1.708172 2.074340 1.221077 1.512234 1.276456 1.228122 1.868290 1.832305 1.972376 1.463691 1.488524 1.819225 1.805464 1.812749 1.463256 1.840039 1.654699 1.846903 1.655785 1.676523 1.423292 1.484871 1.735384 1.530604 1.911529 1.599634 1.673889 1.823313 2.020236 1.427084 1.871795 1.773000 1.876753 1.772729 1.650301 1.856164 1.807370 2.199833 2.200167 2.163573 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77339 -18.73702 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85948 0.94171 0.92144 1.13680 1.03141 1.27640 0.37288 0.30857 0.48895 1.13235 0.85951 0.94291 0.91631 1.12795 1.03543 1.27278 0.35928 0.31562 0.51342 1.13254 0.85915 0.97676 0.86015 1.30849 1.04337 1.01632 0.43094 0.29613 0.29362 1.15909 0.83124 0.81465 0.72610 0.97700 1.13002 1.01035 0.17435 0.37587 0.21905 1.15967 0.83039 0.87532 0.75901 0.94239 1.10908 0.89488 -0.00622 0.25678 0.27241 1.15908 0.83120 0.82268 0.72875 0.96999 1.03017 1.13826 0.12608 0.22620 0.41353 1.15968 0.83042 0.88027 0.71600 1.03335 0.98895 0.93248 0.16321 0.18393 0.15006 1.15906 0.83137 0.81944 0.73209 0.96020 1.12090 1.07413 0.20973 0.39888 0.31764 1.17442 0.81397 0.73919 0.59832 0.90331 0.78021 0.87597 0.07542 0.07515 0.11402 1.17443 0.81400 0.76677 0.39022 0.90760 0.87237 0.75998 -0.07244 0.06478 0.14416 1.17427 0.81419 0.72945 0.67441 0.80785 0.91611 0.92996 0.10054 0.14571 0.20833 1.17454 0.81406 0.75124 0.52489 0.91995 0.72025 0.87506 0.11479 0.04959 0.13611 1.17434 0.81415 0.76920 0.19072 0.81082 0.87646 0.87720 -0.08940 0.08139 0.15156 1.17419 0.81419 0.74871 0.37630 0.84971 0.87996 0.90764 0.06507 0.13634 0.15733 1.17422 0.81433 0.72604 0.69308 0.85888 0.93345 0.92885 0.14051 0.24408 0.20447 1.17450 0.81401 0.78671 0.28113 0.86031 0.82546 0.81211 0.18269 0.14872 0.12639 1.17442 0.81444 0.78288 0.17471 0.83680 0.85132 0.84408 0.04782 0.17476 0.14781 0.51123 0.29682 0.50244 0.20639 0.51050 0.24835 0.51770 0.24275 0.49245 0.19788 0.50248 0.21615 0.50914 0.26087 0.50857 0.29764 0.49073 0.20248 0.45404 0.15604 0.48744 0.16945 0.49359 0.19892 0.48334 0.16241 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 O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.469961 -0.475559 -0.217468 -0.417719 -0.093695 -0.445946 -0.038344 -0.623441 -0.149968 0.178124 -0.500825 -0.080478 0.343553 -0.109444 -0.717915 -0.012040 0.150947 0.191946 0.291162 0.241150 0.239549 0.309666 0.281370 0.229990 0.193787 0.306790 0.389916 0.343106 0.307494 0.354254 0.00000 -5.73438592e-01 -3.44119261e+00 -2.88415585e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4575 -8.7466 -7.3308 11.5052 -70.6031 -102.7049 -109.1038 7.5973 15.4325 -7.7201 23.5342 -8.5676 -14.9665 7.5973 15.4325 -7.7201 -97.4257 -21.4860 -73.6124 5.9548 -66.5244 -90.6404 -9.1168 -24.9059 -45.6512 -9.3846 -3813.1377 -803.8554 -704.4318 -55.2753 389.4316 26.1459 -215.4793 288.8223 -246.4711 -967.5291 -993.1540 -266.9431 -89.0719 123.8287 63.1155 0 -849.1239468 5.771E-9 2.879E-5 17.4970702,-6.3698222,-11.127248,5.6484078,11.4736798,-5.7397132 C01 [X(C9H13N5O3)] -0.5734386 -3.4411926 -2.8841558 @ 0.000039732 -0.000019037 -0.000022751 0.000033212 -0.000010513 -0.000006492 -0.000019705 -0.000012535 -0.000026470 0.000059036 0.000038001 -0.000038266 0.000014754 0.000006432 0.000003349 0.000000684 -0.000012232 0.000057760 -0.000080492 -0.000003386 -0.000039261 -0.000031198 -0.000070195 0.000022396 -0.000014236 0.000004542 0.000047397 -0.000000280 0.000021006 -0.000031581 -0.000033614 -0.000046644 0.000068214 0.000020807 0.000020070 -0.000038192 -0.000025289 -0.000017252 -0.000015434 -0.000041461 -0.000023865 -0.000011523 -0.000002924 -0.000040473 0.000030012 0.000117023 0.000016977 0.000043440 0.000049305 0.000030375 -0.000009571 0.000000356 0.000000138 -0.000007198 -0.000006573 0.000019235 0.000004491 0.000003963 0.000006210 0.000002810 0.000001370 0.000007565 0.000002078 -0.000018796 -0.000010940 0.000009071 0.000001032 0.000012329 -0.000011668 0.000002214 0.000012920 -0.000006738 -0.000009523 0.000015976 -0.000001587 -0.000003266 0.000009383 -0.000011294 -0.000031840 0.000005296 0.000004404 -0.000018110 0.000013068 0.000013317 0.000001638 0.000021275 -0.000029545 -0.000007820 0.000006274 -0.000001170 226.12799999999987 AuxInfo=1/0/N:15,11,12,10,14,9,13,16,17,8,4,5,6,7,2,1,3/CRV:4.3,5.3,7.3,8.3,9.3,12.2,14.2,17.1/rA:30OOO1NN2NN2NCC3CCC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s4s10;s2s9;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s11;s11;s12;s4;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000000252 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12799999999987 0 1 AuxInfo=1/0/N:15,11,12,10,14,9,13,16,17,8,4,5,6,7,2,1,3/CRV:4.3,5.3,7.3,8.3,9.3,12.2,14.2,17.1/rA:30OOO1NN2NN2NCC3CCC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s4s10;s2s9;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s11;s11;s12;s4;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31920.inp" -scrdir="/scratch/" chk=000000252-Freq.chk nprocshared=8 mem=21GB #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 000000252 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000056 0.054297 0.019756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.124188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.2840210803 196 460 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 226.12799999999987 AuxInfo=1/0/N:15,11,12,10,14,9,13,16,17,8,4,5,6,7,2,1,3/CRV:4.3,5.3,7.3,8.3,9.3,12.2,14.2,17.1/rA:30OOO1NN2NN2NCC3CCC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s4s10;s2s9;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s11;s11;s12;s4;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758931 0.000000 4.685715 7.147854 0.000000 4.822220 4.037686 4.838375 0.000000 2.577669 4.240942 2.917549 2.798590 0.000000 6.210132 6.292982 4.115871 2.398247 3.691393 0.000000 6.164697 7.549186 2.348483 4.204412 3.762584 2.414180 0.000000 8.062599 8.586711 4.693290 4.766118 5.541066 2.368399 2.345584 0.000000 1.451506 2.501738 5.134057 3.833345 2.405992 5.648947 6.154286 7.760584 0.000000 2.424770 3.051562 4.200370 2.448338 1.311975 4.156552 4.827068 6.305796 1.525904 0.000000 3.878107 3.043846 5.069376 1.484773 2.481427 3.721080 5.086186 6.058695 2.681555 1.529314 0.000000 2.452873 1.487771 6.292187 4.281396 3.513262 6.255383 7.050307 8.413888 1.565353 2.577528 3.303166 0.000000 4.885084 5.061658 3.664709 1.387625 2.415195 1.398348 2.817505 3.646888 4.261499 2.760197 2.453179 4.950426 0.000000 3.978501 5.188970 2.421530 2.425202 1.411521 2.423660 2.469619 4.151345 3.730145 2.358811 2.821142 4.694730 1.398348 0.000000 2.861261 2.492224 7.311634 5.807592 4.731224 7.740580 8.345691 9.842036 2.558469 3.921708 4.757131 1.532159 6.426773 6.024991 0.000000 4.809731 6.600428 1.261370 3.781115 2.515963 2.855988 1.436227 3.674961 4.916602 3.707451 4.282457 5.951790 2.502234 1.483990 7.162916 0.000000 6.693837 7.399942 3.540267 3.679808 4.161936 1.414253 1.317830 1.385786 6.411958 4.966804 4.851638 7.144017 2.412637 2.767614 8.554358 2.400086 0.000000 2.105400 2.695101 5.767881 4.313026 3.152479 6.265775 6.844561 8.431513 1.115393 2.164075 2.931894 2.178067 4.869996 4.404654 2.833674 5.591251 7.083344 0.000000 4.175284 2.216586 6.075278 2.129685 3.329949 4.521742 6.069787 6.888177 2.791765 2.164548 1.101473 2.923909 3.346407 3.816366 4.333812 5.297532 5.746311 2.940672 0.000000 4.345379 3.761387 5.264623 2.137276 2.988141 4.071236 5.346830 6.320469 3.204595 2.172596 1.111584 4.076050 2.915688 3.221486 5.406577 4.546644 5.142413 3.109915 1.800434 0.000000 2.777908 2.066037 6.032746 4.113417 3.407317 5.848520 6.616138 7.891984 2.185398 2.743331 3.497542 1.103720 4.651612 4.437220 2.180025 5.626641 6.678478 3.082770 3.213842 4.453995 0.000000 5.500478 4.095229 5.671052 1.021825 3.652894 2.686972 4.786811 4.949248 4.439857 3.217478 2.174045 4.557754 2.097726 3.276578 6.079839 4.557280 4.057315 4.949500 2.363266 2.890881 4.274509 0.000000 2.457266 3.439630 6.964133 6.239208 4.682043 7.946818 8.232632 9.907974 2.752737 4.143102 5.250991 2.166055 6.642207 6.026762 1.101787 6.989069 8.599343 3.159593 5.027193 5.890496 2.550572 6.608710 0.000000 3.864982 2.766123 8.147516 6.351409 5.559154 8.293677 9.029755 10.383764 3.522241 4.742261 5.426093 2.181524 7.047018 6.771018 1.104188 7.930153 9.153194 3.845073 4.857126 6.164301 2.497782 6.462321 1.801620 0.000000 3.243241 2.762093 7.819010 6.237154 5.214292 8.296018 8.939834 10.467529 2.842069 4.289183 5.006331 2.187875 6.937383 6.539717 1.109293 7.706845 9.153622 2.665796 4.538554 5.459982 3.103960 6.564852 1.782283 1.799932 0.000000 6.968514 6.569514 5.106816 2.604003 4.508938 1.022463 3.310428 2.581366 6.248917 4.760458 4.017537 6.748096 2.098207 3.333763 8.268018 3.852832 2.128646 6.787940 4.680328 4.292800 6.371205 2.606938 8.584274 8.762370 8.785391 0.000000 1.011728 4.326389 3.686311 4.492505 1.889174 5.538638 5.243061 7.237206 1.970811 2.257107 3.783718 3.099354 4.286348 3.206432 3.758620 3.869038 5.871559 2.728713 4.313949 4.247988 3.167393 5.245998 3.343964 4.696047 4.222792 6.376038 0.000000 4.137389 0.990459 7.857793 4.827265 4.952648 7.143853 8.384225 9.465255 2.927867 3.715115 3.682296 2.027670 5.887493 5.973157 2.484698 7.378714 8.262693 2.768752 2.819297 4.188666 2.847231 4.916397 3.534088 2.729423 2.365568 7.392771 4.845466 0.000000 8.610231 8.725160 5.597394 4.895411 6.101458 2.605570 3.265355 1.017027 8.182016 6.719930 6.296915 8.693375 3.987492 4.748927 10.156563 4.505756 2.119045 8.854141 7.013639 6.603142 8.136077 4.874353 10.307630 10.619041 10.798312 2.456221 7.847187 9.613950 0.000000 8.561443 9.405361 4.749694 5.659083 6.091097 3.277748 2.501500 1.017923 8.403508 6.986699 6.882376 9.122258 4.447987 4.714946 10.502689 3.935149 2.043823 9.091629 7.759422 7.117501 8.583153 5.906219 10.481254 11.071318 11.143883 3.584014 7.674630 10.285798 1.756530 0.000000 C9H13N5O3 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 0 226.12799999999987 AuxInfo=1/0/N:15,11,12,10,14,9,13,16,17,8,4,5,6,7,2,1,3/CRV:4.3,5.3,7.3,8.3,9.3,12.2,14.2,17.1/rA:30OOO1NN2NN2NCC3CCC3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;;s1;s5s9;s4s10;s2s9;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s11;s11;s12;s4;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0263341 0.2480524 0.2102309 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= 8256 NPrTT= 42591 LenC2= 7332 LenP2D= 24245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.46D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -848.740973478359 -847.913510415492 0.827463062868 -848.771901048844 -0.858390633352 -849.109318120893 -0.337417072049 -849.118863351898 -0.009545231005 -849.122450200406 -0.003586848508 -849.123191290171 -0.000741089765 -849.123480718025 -0.000289427854 -849.123826797084 -0.000346079059 -849.123850480854 -0.000023683770 -849.123855868700 -0.000005387846 -849.123970086427 -0.000114217727 -849.123969870588 0.000000215839 -849.123970373030 -0.000000502441 -849.123970435546 -0.000000062516 -849.123970490360 -0.000000054814 -849.123970491954 -0.000000001594 -849.123970492169 -0.000000000216 -849.123970492216 -0.000000000047 -849.123970492227 -0.000000000011 -849.123970492 20 8.453450584598e+02 -4.436107661929e+03 1.516354611897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 2818572288 MDV= 2632064892 LenX= 2632064892 LenY= 2632026035 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 4.08D+02 1.26D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 2.25D+02 2.24D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 1.00D+00 8.44D-02. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 5.41D-04 1.97D-03. 69 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 8.19D-08 2.08D-05. 13 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 6.44D-12 2.57D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 1.11D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.029 5.238 153.832 14.426 -0.650 84.168 344.643 18.010 375.448 39.565 5.284 137.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248.100S 2017-04-15T02:36:01.000+02:00 -18.77337 -18.73702 -18.71009 -14.07755 -14.05381 -14.03865 -14.01301 -13.98267 -10.03444 -10.01150 -9.98176 -9.95985 -9.95655 -9.95601 -9.95408 -9.93585 -9.88958 -0.95845 -0.93981 -0.92117 -0.91510 -0.90347 -0.85763 -0.83852 -0.81069 -0.72820 -0.69730 -0.65695 -0.64314 -0.60593 -0.59923 -0.56063 -0.54939 -0.54417 -0.51082 -0.48249 -0.47054 -0.46306 -0.45488 -0.44251 -0.42711 -0.42520 -0.41897 -0.41139 -0.39839 -0.38145 -0.36752 -0.34174 -0.33387 -0.33262 -0.32765 -0.32454 -0.29491 -0.28861 -0.27386 -0.25300 -0.24222 -0.22731 -0.21772 -0.21255 -0.20307 -0.18418 -0.17715 -0.07437 -0.04640 -0.01405 0.01473 0.02907 0.03062 0.05626 0.07075 0.08319 0.09271 0.09699 0.10379 0.11289 0.12142 0.12809 0.13492 0.15120 0.15436 0.16642 0.17504 0.18218 0.18641 0.18690 0.19840 0.20474 0.20861 0.21287 0.22718 0.23032 0.23675 0.25062 0.26111 0.26784 0.27544 0.29201 0.29686 0.30159 0.30584 0.31145 0.32825 0.33315 0.35118 0.35373 0.36996 0.37382 0.37771 0.39175 0.39828 0.40068 0.40420 0.42240 0.43163 0.44348 0.45121 0.46108 0.47143 0.47994 0.49860 0.50760 0.53647 0.54253 0.55171 0.56723 0.58426 0.60675 0.61634 0.61987 0.64687 0.65491 0.66960 0.67927 0.69110 0.69972 0.70448 0.75510 0.76634 0.77547 0.78030 0.80702 0.81724 0.81961 0.83427 0.84878 0.86304 0.88161 0.88431 0.90401 0.91177 0.91375 0.93271 0.94921 0.97044 0.98489 1.02378 1.03556 1.04620 1.05580 1.07799 1.09055 1.10304 1.10824 1.12032 1.14371 1.15170 1.19209 1.23267 1.25180 1.30172 1.36873 1.39563 1.42344 1.44678 1.53427 1.65041 1.73841 1.75204 22.31453 22.41455 22.44348 22.53586 22.55908 22.60916 22.62768 22.63810 22.67431 31.41577 31.45048 31.50322 31.53586 31.54979 41.47768 41.55435 41.59513 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 O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.469950 -0.475541 -0.217460 -0.417785 -0.093672 -0.445895 -0.038241 -0.623388 -0.149940 0.178067 -0.500800 -0.080624 0.343486 -0.109328 -0.717875 -0.012057 0.150751 0.191933 0.291176 0.241147 0.239578 0.309676 0.281361 0.229997 0.193784 0.306799 0.389922 0.343110 0.307498 0.354271 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 O O O N N N N N C C C C C C C C C -0.080029 -0.132430 -0.217460 -0.108109 -0.093672 -0.139095 -0.038241 0.038381 0.041993 0.178067 0.031522 0.158954 0.343486 -0.109328 -0.012733 -0.012057 0.150751 0.00000 -2.57789718e-01 -4.51588514e+00 -1.70045046e-01 2.20028835e+02 5.23846500e+00 1.53831857e+02 1.44263040e+01 -6.49924747e-01 8.41681899e+01 -10.3990 -0.0005 -0.0004 0.0006 1.7117 8.6626 34.7938 39.3908 65.7794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6409 39.3814 65.7667 89.1438 128.7793 151.5434 181.4883 194.6887 226.6678 229.8814 249.6760 267.0753 272.2232 293.9056 306.2774 328.7980 336.7332 359.5553 419.4880 438.5677 454.5113 484.3318 494.2073 506.7401 521.3646 544.8020 565.6618 599.6105 629.1993 654.6298 657.8767 676.6644 693.1166 761.4016 826.1703 842.1406 871.7223 914.6649 948.8593 969.1197 999.9245 1017.2918 1033.3873 1046.0495 1084.7173 1113.8488 1135.9406 1169.7512 1189.9367 1226.5419 1237.9184 1242.2786 1278.0120 1285.4713 1299.3968 1326.0821 1329.8520 1349.8077 1366.1690 1381.8546 1406.8743 1422.1723 1459.3986 1467.7553 1478.1062 1505.1760 1576.1270 1589.9892 1596.4669 1604.2768 1649.2351 2910.4665 2935.0024 2970.8522 3047.5544 3075.0545 3078.6095 3113.1897 3217.5194 3521.1703 3532.9779 3544.3405 3563.0238 3695.1757 4.7461 6.0448 3.6787 4.4741 7.1495 4.6074 5.6973 7.3835 1.1259 1.8864 2.0949 1.4866 1.0930 3.9392 3.7220 2.1881 3.5917 4.4240 3.7455 3.6614 4.5339 5.1280 3.6803 1.4599 3.8956 1.2253 4.1143 4.1250 3.7925 1.9271 3.4198 4.4448 7.9225 11.0899 4.0377 3.7271 3.5210 3.2586 3.2993 2.1468 3.8749 1.4719 3.1484 3.0701 2.9506 2.1383 2.7410 2.9344 2.9900 1.5194 1.4646 1.5093 1.4988 1.3761 2.8134 1.1823 1.6244 1.2399 2.0860 1.2276 1.5066 3.0188 1.0518 1.3864 1.0477 2.2421 3.9609 6.2117 1.6386 6.6868 3.4951 1.0813 1.0693 1.0415 1.0866 1.0942 1.0941 1.0990 1.0643 1.0774 1.0777 1.0456 1.0661 1.1045 0.0034 0.0055 0.0094 0.0209 0.0699 0.0623 0.1106 0.1649 0.0341 0.0587 0.0769 0.0625 0.0477 0.2005 0.2057 0.1394 0.2400 0.3370 0.3883 0.4149 0.5518 0.7087 0.5296 0.2209 0.6239 0.2143 0.7756 0.8738 0.8846 0.4866 0.8721 1.1991 2.2425 3.7880 1.6238 1.5573 1.5764 1.6062 1.7502 1.1879 2.2827 0.8975 1.9809 1.9793 2.0454 1.5631 2.0839 2.3657 2.4944 1.3468 1.3224 1.3723 1.4424 1.3397 2.7988 1.2249 1.6926 1.3311 2.2939 1.3811 1.7569 3.5974 1.3199 1.7598 1.3487 2.9928 5.7973 9.2523 2.4606 10.1397 5.6011 5.3965 5.4272 5.4162 5.9458 6.0962 6.1097 6.2756 6.4915 7.8704 7.9252 7.7391 7.9743 8.8858 5.4599 1.6502 6.0329 3.5018 1.8064 4.6149 2.9852 9.4653 13.9457 24.4605 3.1696 80.2203 147.2240 20.4065 11.1422 108.5029 23.1245 12.9785 11.0064 11.2668 8.4825 6.0609 28.3554 218.4389 61.4205 88.5478 22.1255 16.3749 5.2524 62.4262 15.8376 5.7727 27.7402 11.0853 19.8567 16.0861 17.2177 16.0002 14.9470 21.2292 70.5843 47.7258 98.2680 8.4641 4.6690 52.8278 6.1021 8.9887 14.0257 4.4791 16.1998 23.9836 3.2686 16.7802 48.2565 51.3689 55.3982 74.5139 84.1401 31.5002 129.2524 114.9379 12.9925 69.2648 12.9792 129.5773 218.6677 18.4871 19.5603 534.9557 484.5456 48.8738 69.1828 34.4811 9.2673 48.9449 12.3808 6.9620 167.8153 14.6963 20.9695 104.0485 6.4119 41.7716 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.08 0.07 0.03 -0.03 0.06 0.01 -0.18 -0.04 -0.03 -0.09 0.00 -0.04 -0.09 -0.06 0.00 0.04 -0.03 0.01 0.04 -0.10 0.03 0.24 -0.01 -0.02 0.01 -0.01 -0.05 -0.10 0.00 -0.07 -0.15 0.10 0.05 0.04 -0.03 -0.02 -0.05 -0.01 -0.02 -0.09 0.11 0.09 0.22 0.01 0.00 -0.08 -0.06 0.02 0.11 -0.08 -0.06 0.05 -0.01 -0.06 -0.23 0.09 -0.13 -0.13 0.19 0.11 -0.01 -0.12 -0.07 -0.03 0.12 0.10 0.28 0.19 0.15 0.23 0.02 0.03 0.27 -0.06 0.01 0.06 -0.01 -0.02 0.04 0.03 0.00 0.03 -0.16 0.02 0.31 -0.10 0.04 0.29 -0.04 -0.02 -0.26 0.17 0.00 0.32 -0.05 -0.01 0.20 0.00 0.01 -0.15 -0.02 0.01 -0.04 -0.02 0.01 -0.07 -0.04 0.01 0.10 -0.03 0.03 0.01 -0.01 0.03 -0.09 -0.01 0.01 -0.08 0.00 -0.01 -0.12 0.08 -0.08 0.07 -0.01 0.01 -0.08 -0.02 0.00 -0.01 0.04 -0.02 0.02 -0.04 0.00 0.10 -0.03 0.02 0.02 -0.07 0.16 -0.04 0.00 0.00 -0.12 -0.02 -0.04 -0.12 0.13 -0.29 0.05 0.00 0.03 -0.18 -0.02 -0.08 -0.18 0.12 -0.13 0.14 0.00 0.20 0.06 -0.01 0.00 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