Gaussian 09 GINC-KIMIK2019 CBGUSER 000100913 EM64L-G09RevD.01 25-Jul-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 256.17539999999985 0 1 AuxInfo=1/0/N:19,20,7,8,9,10,11,12,15,16,17,18,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s1s3;s2s4;s13;s14;s5s15;s6s16;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s19;s19;s19;s20;s20;s20;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31134.inp" -scrdir="/scratch/" chk=000100913.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100913 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 13 14 11 13 33 12 14 34 17 43 44 18 45 46 8 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 15 16 17 35 18 36 19 20 37 38 39 40 41 42 1.2263 1.2263 1.4367 1.3897 1.0161 1.4371 1.3896 1.0162 1.3674 1.0125 1.012 1.3673 1.0124 1.0122 1.5307 1.533 1.0971 1.0967 1.5325 1.0966 1.0962 1.526 1.0975 1.0969 1.5255 1.0971 1.0965 1.0951 1.0956 1.0956 1.0953 1.4935 1.4935 1.3467 1.0871 1.3467 1.0867 1.508 1.508 1.0952 1.0968 1.0951 1.0952 1.0968 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 13 12 12 14 17 17 43 18 18 45 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 3 3 3 9 9 29 4 4 4 10 10 31 1 1 3 2 2 4 13 13 17 14 14 18 5 5 15 6 6 16 17 17 17 37 37 38 18 18 18 40 40 41 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 33 33 14 34 34 43 44 44 45 46 46 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 3 15 15 4 16 16 17 35 35 18 36 36 15 19 19 16 20 20 37 38 39 38 39 39 40 41 42 41 42 42 122.5269 117.7532 119.7199 122.5113 117.9495 119.5392 119.6072 120.4538 119.9302 119.712 120.1912 120.0895 113.4379 109.4429 108.6611 108.8929 109.4376 106.7534 111.136 109.5451 108.9047 109.6264 110.2895 107.2533 114.8932 108.7447 108.7607 109.0079 108.5033 106.6169 112.52 109.2159 109.6095 109.4343 108.85 107.0609 112.637 107.2979 109.1616 110.1857 109.6078 107.8127 112.5987 109.2607 107.2078 109.636 110.2456 107.7507 124.9183 122.9873 112.0943 124.9319 122.9942 112.0738 123.8631 116.5709 119.5502 123.857 115.7813 120.3214 126.3222 114.5966 119.0812 126.3281 114.592 119.0799 112.2049 111.1672 110.8195 105.4297 110.0169 106.9457 110.108 110.3629 113.9505 107.8323 108.6583 105.6748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 33 33 33 11 11 33 33 14 14 14 34 34 34 12 12 34 34 43 43 44 44 45 45 46 46 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 3 3 2 2 4 4 13 13 35 35 14 14 36 36 5 5 5 15 15 15 6 6 6 16 16 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 29 30 9 29 30 1 15 1 15 10 31 32 10 31 32 2 16 2 16 15 19 15 19 16 20 16 20 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 17 35 17 35 18 36 18 36 5 19 5 19 6 20 6 20 37 38 39 37 38 39 40 41 42 40 41 42 -90.0016 148.5692 31.9919 90.028 -31.4013 -147.9786 -0.0022 -179.8623 179.9677 0.1076 -90.0016 32.0724 148.5792 89.9811 -147.9448 -31.4381 -0.0011 -179.8686 -179.9836 0.1489 -0.1033 179.8432 -179.0229 0.9236 -0.0997 179.8488 -179.1149 0.8336 179.7068 58.4167 -58.6003 57.884 -63.4061 179.5769 -58.3387 -179.6288 63.3542 177.5403 55.0851 -60.6491 -60.3306 177.2142 61.4799 56.0194 -66.4358 177.8299 -179.4746 58.7925 -58.2085 -58.2321 -179.965 63.034 59.6438 -62.0891 -179.0901 -61.687 58.0853 176.5721 60.6264 -179.6013 -61.1145 176.363 -63.8647 54.6221 -58.9774 179.1608 60.6964 62.6313 -59.2305 -177.6949 179.3238 57.462 -61.0024 -29.8643 151.5916 149.999 -28.5451 -59.8673 122.4418 120.0032 -57.6877 179.9455 0.0011 -1.5513 178.5043 179.9413 -0.0051 -2.4675 177.5861 133.2938 15.5047 -103.287 -46.7554 -164.5445 76.6637 -81.9244 37.005 155.7038 98.0281 -143.0425 -24.3438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 14878 NPrTT= 74418 LenC2= 11469 LenP2D= 34820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.80D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00081 0.00196 0.00281 0.00343 0.00374 0.00430 0.00600 0.00693 0.00868 0.01167 0.01193 0.01457 0.01726 0.01740 0.01776 0.01847 0.01864 0.01959 0.02063 0.02110 0.02125 0.02147 0.02695 0.02890 0.03445 0.03465 0.03478 0.03534 0.04264 0.04322 0.04768 0.04807 0.04816 0.04828 0.04923 0.05064 0.05499 0.05536 0.06946 0.07303 0.07324 0.07500 0.08395 0.08416 0.08509 0.08558 0.09754 0.09775 0.12243 0.12264 0.12344 0.12364 0.12940 0.13022 0.15343 0.15654 0.15785 0.15927 0.15991 0.15996 0.15999 0.16000 0.16003 0.16060 0.16072 0.16174 0.16528 0.16673 0.21318 0.21899 0.21963 0.21982 0.22013 0.22083 0.22264 0.22419 0.22534 0.23002 0.24024 0.24871 0.25047 0.25243 0.25374 0.25942 0.29050 0.29170 0.29393 0.29863 0.30039 0.31267 0.31773 0.32051 0.32391 0.33891 0.33957 0.34009 0.34013 0.34020 0.34042 0.34062 0.34071 0.34092 0.34119 0.34169 0.34188 0.34203 0.34226 0.34246 0.34257 0.34327 0.34531 0.35147 0.35451 0.39712 0.40017 0.42185 0.44241 0.44955 0.44983 0.45573 0.45598 0.45604 0.45643 0.47001 0.47960 0.51599 0.51721 0.60322 0.65312 0.79348 0.92438 RFO step: Lambda=-2.21501787D-08. 1 2 3 0.00314839 0.00000322 0.00000000 0.00000097 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.42416 2.42407 2.77597 2.64841 1.92791 2.77624 2.64802 1.92789 2.63011 1.92315 1.92061 2.63026 1.92315 1.92062 2.92097 2.91867 2.09978 2.09764 2.91822 2.10021 2.09706 2.92660 2.09255 2.09773 2.92721 2.09269 2.09751 2.09513 2.08628 2.08630 2.09474 2.78518 2.78539 2.61497 2.08025 2.61484 2.08027 2.86419 2.86404 2.07887 2.09222 2.09227 2.09226 2.09218 2.07884 2.12796 2.07718 2.07708 2.12936 2.07588 2.07671 2.11709 2.10092 2.06517 2.11700 2.10102 2.06516 1.97370 1.90590 1.89736 1.90952 1.91327 1.86067 1.97596 1.90460 1.89764 1.91052 1.91060 1.86097 1.99045 1.91999 1.90703 1.89191 1.88584 1.86419 1.98865 1.91970 1.90853 1.89207 1.88602 1.86456 1.98597 1.90207 1.85415 1.91647 1.91022 1.89208 1.98559 1.85680 1.89975 1.90956 1.91681 1.89256 2.09223 2.20300 1.98794 2.09225 2.20369 1.98723 2.20060 2.03136 2.05122 2.20117 2.03111 2.05090 2.10844 1.99604 2.17870 2.10831 1.99595 2.17892 1.91088 1.92585 1.92661 1.90705 1.90903 1.88412 1.92657 1.92556 1.91110 1.88409 1.90919 1.90702 -1.71737 2.42078 0.38550 1.37664 -0.76839 -2.80368 -0.02349 3.12336 -3.11751 0.02935 -1.68770 0.41592 2.45201 1.39985 -2.77972 -0.74362 -0.02615 3.12050 -3.11367 0.03298 -0.00058 -3.14094 3.13817 -0.00219 -0.00054 -3.14117 3.14063 0.00000 3.13450 1.00216 -1.02126 1.00404 -1.12830 3.13147 -1.01956 3.13128 1.10787 -3.12851 1.02497 -1.01629 -1.00008 -3.12979 1.11214 1.03450 -1.09521 -3.13647 -3.11899 1.03577 -1.00664 -0.98995 -3.11838 1.12239 1.04404 -1.08439 -3.12680 -1.14024 0.99689 3.07188 1.00484 -3.14121 -1.06622 3.01898 -1.12707 0.94792 -1.09770 3.11177 1.03639 1.04590 -1.02781 -3.10319 3.06065 0.98694 -1.08844 -0.00694 3.13620 3.12900 -0.01105 -0.00210 3.14018 3.13404 -0.00685 3.13939 -0.00356 -0.00376 3.13647 3.13890 -0.00375 -0.00339 3.13714 -3.13658 1.04704 -1.03409 0.00630 -2.09327 2.10878 -1.03278 1.04812 -3.13558 2.10982 -2.09246 0.00701 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00055 -0.00059 0.00020 0.00016 -0.00048 -0.00053 -0.00058 -0.00109 -0.00113 -0.00118 -0.00021 -0.00015 0.00039 0.00045 0.00000 0.00020 -0.00031 -0.00011 0.00012 -0.00016 -0.00020 -0.00048 0.00058 0.00059 0.00058 0.00057 0.00058 0.00057 0.00057 0.00059 0.00057 0.00014 0.00015 0.00016 0.00018 0.00019 0.00020 0.00020 0.00021 0.00021 0.00006 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00008 -0.00001 0.00001 0.00009 0.00006 0.00007 0.00005 0.00003 0.00004 0.00006 0.00004 0.00005 -0.00010 0.00000 -0.00001 -0.00005 0.00005 0.00004 -0.00001 0.00009 0.00008 -0.00009 -0.00019 -0.00004 -0.00014 -0.00026 -0.00042 -0.00033 -0.00049 -0.00010 -0.00032 0.00000 -0.00022 -0.00041 -0.00010 -0.00025 0.00006 0.00061 0.00054 0.00056 0.00082 0.00075 0.00077 -0.00003 -0.00006 -0.00017 -0.00032 -0.00036 -0.00046 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00006 0.00001 0.00000 -0.00003 0.00007 0.00000 0.00000 0.00010 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00006 -0.00002 0.00000 0.00002 0.00001 -0.00011 0.00003 0.00002 -0.00007 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00007 0.00005 0.00005 -0.00008 -0.00003 -0.00004 0.00014 0.00000 0.00001 -0.00006 -0.00003 -0.00011 0.00008 0.00010 0.00004 -0.00002 0.00003 -0.00007 -0.00010 0.00014 0.00002 -0.00006 -0.00011 0.00007 0.00011 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00008 -0.00005 0.00002 -0.00010 0.00017 -0.00012 0.00004 -0.00001 0.00004 0.00004 0.00002 0.00004 0.00009 -0.00024 -0.00044 -0.00032 -0.00032 -0.00202 -0.00191 -0.00191 -0.00107 -0.00097 0.00052 0.00062 -0.00085 -0.00083 -0.00085 -0.00219 -0.00217 -0.00220 -0.00041 -0.00035 0.00094 0.00099 0.00015 0.00038 -0.00047 -0.00024 -0.00008 -0.00022 -0.00069 -0.00083 0.00117 0.00128 0.00122 0.00122 0.00133 0.00127 0.00119 0.00130 0.00124 0.00159 0.00149 0.00151 0.00157 0.00146 0.00149 0.00160 0.00149 0.00151 0.00038 0.00034 0.00038 0.00031 0.00028 0.00031 0.00035 0.00032 0.00036 0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00003 0.00012 0.00007 0.00012 -0.00039 -0.00028 -0.00035 -0.00041 -0.00030 -0.00037 -0.00027 -0.00017 -0.00023 -0.00079 -0.00083 -0.00090 -0.00093 0.00012 -0.00001 0.00006 -0.00007 -0.00028 -0.00053 -0.00024 -0.00050 -0.00040 -0.00025 -0.00028 -0.00012 0.00064 0.00084 0.00081 0.00089 0.00108 0.00105 0.00048 0.00059 0.00033 0.00034 0.00044 0.00019 2.42418 2.42411 2.77599 2.64840 1.92792 2.77625 2.64804 1.92789 2.63008 1.92316 1.92061 2.63019 1.92316 1.92061 2.92094 2.91874 2.09978 2.09764 2.91833 2.10019 2.09707 2.92661 2.09254 2.09773 2.92722 2.09269 2.09748 2.09513 2.08626 2.08627 2.09476 2.78516 2.78537 2.61498 2.08025 2.61488 2.08027 2.86419 2.86403 2.07889 2.09227 2.09221 2.09224 2.09217 2.07886 2.12798 2.07707 2.07711 2.12938 2.07581 2.07670 2.11708 2.10096 2.06513 2.11698 2.10108 2.06513 1.97371 1.90590 1.89734 1.90947 1.91329 1.86070 1.97593 1.90460 1.89765 1.91045 1.91064 1.86102 1.99037 1.91996 1.90699 1.89205 1.88584 1.86420 1.98859 1.91968 1.90842 1.89215 1.88612 1.86459 1.98595 1.90211 1.85409 1.91637 1.91036 1.89210 1.98552 1.85669 1.89982 1.90967 1.91680 1.89256 2.09224 2.20298 1.98795 2.09222 2.20371 1.98724 2.20060 2.03135 2.05123 2.20121 2.03110 2.05088 2.10842 1.99607 2.17869 2.10829 1.99603 2.17887 1.91090 1.92575 1.92677 1.90693 1.90906 1.88411 1.92661 1.92560 1.91112 1.88414 1.90929 1.90678 -1.71781 2.42046 0.38517 1.37461 -0.77030 -2.80559 -0.02456 3.12239 -3.11698 0.02997 -1.68855 0.41510 2.45116 1.39765 -2.78189 -0.74582 -0.02656 3.12015 -3.11274 0.03398 -0.00043 -3.14056 3.13770 -0.00243 -0.00062 -3.14139 3.13994 -0.00083 3.13568 1.00344 -1.02004 1.00527 -1.12697 3.13274 -1.01837 3.13258 1.10911 -3.12692 1.02646 -1.01478 -0.99851 -3.12832 1.11363 1.03609 -1.09372 -3.13496 -3.11861 1.03611 -1.00626 -0.98964 -3.11810 1.12270 1.04440 -1.08407 -3.12645 -1.14022 0.99686 3.07190 1.00487 -3.14123 -1.06619 3.01910 -1.12700 0.94804 -1.09808 3.11149 1.03605 1.04550 -1.02811 -3.10355 3.06038 0.98677 -1.08867 -0.00773 3.13537 3.12811 -0.01198 -0.00199 3.14018 3.13410 -0.00692 3.13912 -0.00410 -0.00400 3.13597 3.13850 -0.00400 -0.00367 3.13701 -3.13594 1.04788 -1.03329 0.00719 -2.09218 2.10984 -1.03229 1.04871 -3.13525 2.11016 -2.09202 0.00720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.014514 0.003149 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.355671e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 19 20 20 20 13 14 11 13 33 12 14 34 17 43 44 18 45 46 8 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 15 16 17 35 18 36 19 20 37 38 39 40 41 42 1.2828 1.2828 1.469 1.4015 1.0202 1.4691 1.4013 1.0202 1.3918 1.0177 1.0163 1.3919 1.0177 1.0163 1.5457 1.5445 1.1112 1.11 1.5443 1.1114 1.1097 1.5487 1.1073 1.1101 1.549 1.1074 1.11 1.1087 1.104 1.104 1.1085 1.4739 1.474 1.3838 1.1008 1.3837 1.1008 1.5157 1.5156 1.1001 1.1072 1.1072 1.1072 1.1071 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 11 13 12 12 14 17 17 43 18 18 45 8 8 8 9 9 21 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 3 3 3 9 9 29 4 4 4 10 10 31 1 1 3 2 2 4 13 13 17 14 14 18 5 5 15 6 6 16 17 17 17 37 37 38 18 18 18 40 40 41 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 33 33 14 34 34 43 44 44 45 46 46 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 3 15 15 4 16 16 17 35 35 18 36 36 15 19 19 16 20 20 37 38 39 38 39 39 40 41 42 41 42 42 121.9234 119.0136 119.008 122.0032 118.9392 118.9866 121.3006 120.374 118.3253 121.2953 120.3796 118.3251 113.0846 109.1998 108.7105 109.4072 109.6221 106.6083 113.214 109.1255 108.7267 109.4648 109.4691 106.6259 114.0444 110.0073 109.2648 108.3986 108.0505 106.8103 113.9414 109.9909 109.3508 108.4076 108.0612 106.8314 113.7876 108.9807 106.2352 109.8057 109.4473 108.4082 113.7657 106.3867 108.8478 109.4095 109.825 108.4356 119.8758 126.2225 113.9009 119.8772 126.2622 113.8598 126.0854 116.3882 117.5264 126.1179 116.374 117.5081 120.8049 114.3644 124.8306 120.7974 114.3596 124.843 109.4853 110.343 110.3864 109.2661 109.3791 107.952 110.3843 110.3264 109.4978 107.9506 109.3888 109.264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 13 33 33 33 11 11 33 33 14 14 14 34 34 34 12 12 34 34 43 43 44 44 45 45 46 46 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 3 3 2 2 4 4 13 13 35 35 14 14 36 36 5 5 5 15 15 15 6 6 6 16 16 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 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6.340811 8.607122 9.366785 5.741662 4.450720 10.853957 10.451844 4.698119 9.469471 3.765086 9.943366 0.000000 3.678811 12.184018 5.221486 11.303138 2.737301 12.437994 8.088188 9.206040 7.196958 10.254204 6.259668 11.475997 3.870326 11.679961 3.284151 11.685422 2.165583 12.242168 1.107153 12.918277 8.667556 7.588947 9.804847 8.859783 6.746168 7.957485 9.883298 10.712902 6.982566 5.909347 12.233900 11.987022 5.664003 11.020919 4.171548 11.384072 1.799928 0.000000 3.682140 11.081713 5.235529 10.245863 2.732610 10.890154 7.643946 8.531260 6.846686 9.545468 6.267685 10.617217 3.877730 10.510132 3.289476 10.348432 2.166156 10.810180 1.107183 11.531054 8.405838 7.092975 9.188207 8.001522 6.174655 7.659532 9.126725 10.162062 7.169202 6.028674 11.381009 11.180479 5.672393 9.921816 4.177634 10.019972 1.801210 1.790889 0.000000 11.000945 3.686333 10.111534 5.235470 10.832015 2.731922 8.440834 7.554741 9.410236 6.820141 10.481437 6.269482 10.407429 3.879138 10.251053 3.289754 10.747520 2.166056 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4.881449 10.126628 1.017687 11.186120 7.287252 8.389671 7.108841 8.930161 6.338968 10.204674 4.121912 10.196589 2.648448 10.389999 2.108198 10.760531 3.397733 11.033513 7.757634 6.389418 9.287972 8.167498 6.850316 8.153258 8.231433 9.315221 6.866043 6.632786 10.683233 10.970398 4.616347 10.169984 2.405170 10.440254 4.232557 3.702920 3.699565 10.522208 12.118095 10.845945 0.000000 5.085597 11.447637 5.741981 11.065898 1.016342 11.730454 8.320361 9.368248 7.881148 10.084105 7.103802 11.289256 4.637554 11.154820 3.331773 11.161495 2.097746 11.492532 2.580631 11.899865 8.901536 7.523846 10.195801 9.008693 7.453087 8.854872 9.454660 10.565483 7.767449 7.151253 11.865139 12.005306 5.753786 10.972523 3.627781 11.080703 3.650198 2.619316 2.611914 11.355911 12.966938 11.847813 1.746470 0.000000 10.326786 4.973538 10.050509 4.879999 11.208081 1.017689 8.339364 7.226610 8.835376 7.100914 10.115553 6.337986 10.159333 4.121846 10.365238 2.648253 10.775769 2.108219 11.085117 3.397642 9.250431 8.148997 7.666146 6.310078 8.116831 9.202900 6.869347 8.153780 10.882781 10.588777 6.638687 6.864550 10.081150 4.613635 10.390374 2.404498 10.890634 12.175043 10.601558 3.698923 3.702938 4.232624 11.227689 11.658123 0.000000 11.395537 5.087387 10.957217 5.741362 11.703458 1.016346 9.299301 8.247017 9.968464 7.865134 11.175164 7.104436 11.080091 4.638029 11.093717 3.331744 11.461482 2.097877 11.905548 2.580652 10.149632 8.959635 8.810554 7.420517 9.311185 10.442469 7.451991 8.857165 11.895671 11.746106 7.162263 7.773158 10.849655 5.751802 10.987142 3.627310 11.849216 12.977175 11.388422 2.610255 2.620507 3.650263 11.608521 12.124689 1.746474 0.000000 0.3548146 0.0938304 0.0796674 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 14878 NPrTT= 74418 LenC2= 11334 LenP2D= 34178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.92D-03 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= 46 MxSgA2= 46. 1 Closed 1 0 1 -916.771433224767 -916.737745733760 0.033687491007 -917.122402967396 -0.384657233637 -917.171967272118 -0.049564304722 -917.333729284205 -0.161762012087 -917.341498527750 -0.007769243545 -917.342811720582 -0.001313192832 -917.343091959843 -0.000280239261 -917.343104851472 -0.000012891629 -917.343153746876 -0.000048895403 -917.343152791586 0.000000955290 -917.343154262870 -0.000001471284 -917.343154313724 -0.000000050853 -917.343154341158 -0.000000027434 -917.343154343237 -0.000000002079 -917.343154343324 -0.000000000087 -917.343154343362 -0.000000000038 -917.343154343361 0.000000000001 -917.343154343 18 9.140076872159e+02 -5.080645075481e+03 1.779234444031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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. -4.82862894e-02 -4.63478066e-01 1.12740455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005113081 0.002548614 0.068592943 -0.006901335 0.006775906 -0.064534867 0.003557822 -0.004995103 -0.004072508 -0.004404536 -0.007843402 0.000769377 -0.001759907 -0.005600375 -0.012976769 0.000346702 -0.011737208 0.011795975 0.004286251 0.000428879 0.003450102 0.004461865 0.002098875 -0.006396569 -0.007998558 0.000626563 0.003868090 0.003006178 0.000164842 0.002665904 -0.004041370 0.008769939 0.003999357 0.001779077 0.010687296 -0.006593797 -0.001823385 -0.012469402 -0.073303975 0.003557780 -0.011286752 0.064312489 -0.021900454 0.022605312 -0.009519160 0.023748915 0.008195130 0.009714878 0.017989933 -0.004895902 0.027948634 -0.017938483 0.013085039 -0.021132343 0.013021254 -0.009014810 0.001819590 -0.011322219 -0.002363242 0.001369912 0.000537094 0.007452504 -0.005383439 0.001674621 -0.006016228 -0.005192211 -0.001966035 0.006398012 0.006300554 -0.001895149 -0.006465477 0.003510368 0.000778254 -0.005349664 0.004120784 -0.001674199 0.006207194 0.005922158 -0.000075400 -0.004616052 -0.004502998 0.001839681 0.006789958 -0.004201982 0.000891358 0.009277448 -0.002006581 0.003642968 -0.001228743 0.004926503 -0.004282425 -0.001297702 -0.004779445 -0.000975678 0.008726478 0.002774631 0.002184843 -0.003507356 -0.002670241 -0.002400811 -0.004474909 0.002539051 -0.004165800 0.001182280 -0.008395519 0.006974505 -0.002816798 0.005975559 -0.005119788 0.003091283 0.004057960 0.006076336 -0.006640583 -0.003741214 -0.002920169 0.003620716 0.005159434 -0.000768395 -0.001783989 -0.006691070 -0.007091390 -0.002720811 0.004333385 0.005449618 0.001338245 -0.002865952 -0.000403900 -0.003934003 -0.005111401 0.001778635 -0.001960160 -0.001273242 0.000385609 -0.004850618 0.003170682 -0.001252995 -0.002201223 0.002246963 0.073303975 0.013625913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.379670696633 -917.379684827002 -0.000014130369 -917.379684790519 0.000000036483 -917.379684868436 -0.000000077917 -917.379684874509 -0.000000006074 -917.379684877527 -0.000000003018 -917.379684877686 -0.000000000159 -917.379684877710 -0.000000000025 -917.379684877696 0.000000000014 -917.379684878 9 9.127388247205e+02 -5.017424715577e+03 1.748423654753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.700346 -18.700255 -14.015520 -14.015458 -14.000277 -14.000151 -9.976906 -9.976830 -9.956296 -9.956213 -9.914150 -9.913683 -9.884690 -9.884477 -9.881787 -9.881714 -9.881698 -9.881634 -9.880243 -9.880080 -0.911452 -0.911382 -0.845090 -0.845030 -0.815422 -0.815110 -0.718569 -0.696132 -0.691398 -0.677209 -0.648152 -0.633244 -0.617753 -0.581964 -0.552733 -0.537137 -0.514698 -0.514325 -0.503228 -0.497544 -0.485161 -0.484612 -0.440660 -0.439168 -0.422220 -0.419124 -0.409465 -0.391561 -0.385210 -0.381173 -0.375070 -0.374286 -0.369073 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13249 0.85925 0.96678 0.86242 1.10676 1.25698 1.02195 0.41223 0.46308 0.24625 1.13249 0.85925 0.96679 0.86244 1.10957 1.25540 1.02064 0.41453 0.46200 0.24461 1.15917 0.83117 0.82288 0.71237 1.12453 0.99537 0.98603 0.41955 0.17262 0.16726 1.15917 0.83117 0.82289 0.71253 1.12411 0.99648 0.98540 0.41852 0.17430 0.16576 1.15907 0.83138 0.81626 0.75559 1.14752 1.01057 0.98952 0.46381 0.26751 0.21192 1.15907 0.83138 0.81625 0.75563 1.14871 1.01004 0.98883 0.46594 0.26695 0.21043 1.17431 0.81423 0.72446 0.61246 0.86055 0.91338 0.87801 0.05415 0.19624 0.14376 1.17431 0.81423 0.72440 0.61245 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0.26092 0.17086 0.51348 0.30342 0.51397 0.28996 0.51345 0.30425 0.51396 0.28745 0.51190 0.26577 0.51269 0.29736 0.51191 0.26441 0.51275 0.29680 0.51474 0.28398 0.50751 0.23772 0.50777 0.23765 0.51489 0.28279 0.50028 0.21578 0.50032 0.21545 0.51498 0.30090 0.51500 0.30101 0.49556 0.17629 0.50676 0.26962 0.50689 0.27100 0.50691 0.27111 0.50675 0.26940 0.49562 0.17645 0.49524 0.19821 0.49544 0.19257 0.49524 0.19820 0.49544 0.19258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.328196 -0.327724 -0.390939 -0.390328 -0.653150 -0.653215 -0.371551 -0.371026 -0.357723 -0.359484 -0.402283 -0.404604 0.269455 0.268614 -0.515491 -0.515302 0.445353 0.445429 -0.804184 -0.804075 0.183100 0.196068 0.182302 0.198592 0.222330 0.189950 0.223679 0.190455 0.201282 0.254768 0.254579 0.202314 0.283947 0.284224 0.184121 0.183997 0.328150 0.223621 0.222104 0.221980 0.223845 0.327934 0.306549 0.311987 0.306558 0.311985 0.00000 -3.17120513e-02 -1.74402533e+00 -1.43030799e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0806 -4.4329 -0.0364 4.4338 -127.6534 -90.7982 -116.8634 0.7903 -36.6334 0.9543 -15.8817 20.9735 -5.0917 0.7903 -36.6334 0.9543 3.5282 -113.7612 -11.0441 7.2960 -254.1308 -3.6460 0.9033 -39.9380 -4.3312 39.6236 -13358.8189 -2888.0779 -679.5707 146.3509 -566.3813 70.3352 -9.8654 -123.6860 -14.7526 -1807.6312 -2319.8293 -574.9680 5.3039 -165.4121 34.9066 0 -917.3796849 2.23E-9 8.831E-6 -11.8076862,15.5932497,-3.7855635,0.5875476,-27.2360418,0.7095108 C01 [X(C14H26N4O2)] -0.0317121 -1.7440253 -0.0143031 @ 0.000001595 -0.000000251 0.000003756 0.000000678 0.000009140 -0.000017107 0.000030956 0.000000736 -0.000002152 -0.000018892 0.000003266 -0.000005931 -0.000008980 0.000002249 0.000011230 0.000009900 0.000008036 -0.000023772 -0.000012677 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0.000019395 -0.000009717 -0.000006042 0.000002838 -0.000000110 0.000002369 -0.000002168 -0.000001214 -0.000002617 -0.000001265 -0.000006074 0.000009428 0.000005582 -0.000001451 -0.000005982 0.000004613 0.000012375 0.000006247 -0.000002620 0.000007264 -0.000002914 -0.000003413 0.000009199 -0.000011513 -0.000015423 0.000005526 -0.000005833 0.000001099 0.000001245 -0.000004834 0.000000704 0.000002076 -0.000004720 0.000001520 -0.000001863 -0.000002806 -0.000007837 0.000004170 0.000001172 256.17539999999985 AuxInfo=1/0/N:19,20,7,8,9,10,11,12,15,16,17,18,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s1s3;s2s4;s13;s14;s5s15;s6s16;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s19;s19;s19;s20;s20;s20;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000100913 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H26N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:19,20,7,8,9,10,11,12,15,16,17,18,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s1s3;s2s4;s13;s14;s5s15;s6s16;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s19;s19;s19;s20;s20;s20;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22945.inp" -scrdir="/scratch/" chk=000100913-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 000100913 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000072 0.000023 0.077304 0.025507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.348125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.8825454082 252 584 252 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 AuxInfo=1/0/N:19,20,7,8,9,10,11,12,15,16,17,18,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s1s3;s2s4;s13;s14;s5s15;s6s16;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s19;s19;s19;s20;s20;s20;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.747353 0.000000 2.323965 8.384829 0.000000 8.439228 2.323760 7.303690 0.000000 4.433039 10.675451 4.812396 10.273780 0.000000 10.643377 4.434427 10.182841 4.811531 11.256732 0.000000 4.824846 5.894096 3.144722 4.551866 7.382162 8.414083 0.000000 5.946375 4.769115 4.565415 3.119424 8.474439 7.314443 1.545711 0.000000 3.659481 7.137306 2.528158 5.541567 7.002174 9.064867 1.544494 2.578138 0.000000 7.207732 3.635944 5.570547 2.528233 9.169140 6.989283 2.579862 1.544257 3.960220 0.000000 2.820592 8.362372 1.468983 6.967270 6.212104 10.318158 2.594816 3.972537 1.548691 5.174548 0.000000 8.428663 2.822188 6.989340 1.469124 10.418393 6.212229 3.972881 2.593374 5.171328 1.549013 6.529204 0.000000 1.282809 9.117623 1.401477 8.044538 3.805845 10.356120 4.280875 5.539993 3.457054 6.616467 2.509844 7.944246 0.000000 9.135171 1.282762 8.004775 1.401271 10.410174 3.806124 5.499070 4.230107 6.553482 3.443500 7.888081 2.510759 8.651222 0.000000 2.460147 9.353029 2.410421 8.610314 2.413412 10.471629 5.166841 6.388179 4.664062 7.245129 3.799013 8.580185 1.473852 9.007918 0.000000 9.359192 2.460636 8.555845 2.409783 10.515676 2.413328 6.342931 5.110364 7.167766 4.654027 8.510233 3.799192 8.994278 1.473964 9.301470 0.000000 3.048079 10.265492 3.730756 9.583633 1.391792 10.914600 6.441369 7.566642 5.859285 8.436769 5.036967 9.698229 2.547465 9.882924 1.383783 10.012253 0.000000 10.239583 3.049464 9.498503 3.730354 10.920267 1.391872 7.505440 6.373479 8.337698 5.843468 9.603660 5.037875 9.835415 2.547869 9.974909 1.383711 10.564315 0.000000 2.967712 11.126658 4.500913 10.232967 2.444343 11.349479 7.189392 8.231131 6.339288 9.274629 5.554975 10.453397 3.117995 10.597200 2.570584 10.583128 1.515663 11.147983 0.000000 11.075889 2.970054 10.125825 4.501413 11.319329 2.444274 8.156507 7.114275 9.163564 6.316071 10.343090 5.557607 10.523839 3.118892 10.515258 2.570595 11.114584 1.515584 11.848301 0.000000 5.416826 6.329782 3.494538 5.120481 7.926937 9.270030 1.111156 2.180265 2.181887 2.804588 2.823593 4.248126 4.804152 6.093735 5.677489 7.098549 7.021492 8.271265 7.847510 8.813033 0.000000 4.668537 5.672014 2.830557 4.698154 6.572397 8.141683 1.110022 2.173056 2.183820 2.803417 2.841821 4.257415 3.895534 5.395580 4.503493 6.199543 5.767118 7.227335 6.673744 7.758349 1.780982 0.000000 6.356640 5.371179 5.130919 3.449532 9.311198 7.837938 2.179467 1.111381 2.800344 2.182593 4.247547 2.818170 6.117799 4.746986 7.128451 5.602587 8.310247 6.940966 8.857038 7.773467 2.537105 3.090333 0.000000 5.729383 4.581878 4.694179 2.801443 8.178610 6.478005 2.173040 1.109715 2.802029 2.181406 4.253652 2.841666 5.426127 3.820652 6.223994 4.423203 7.272834 5.668272 7.830978 6.560054 3.090690 2.514340 1.781121 0.000000 3.291453 7.030191 2.756770 5.384531 6.644662 8.419377 2.186764 2.822476 1.107329 4.264635 2.169600 5.314756 3.272153 6.313332 4.439702 6.711068 5.476707 7.827761 5.809545 8.756739 3.101233 2.540036 3.138137 2.591049 0.000000 4.305765 7.550311 3.451512 5.733696 7.999909 9.495511 2.179237 2.808065 1.110072 4.246308 2.167045 5.284654 4.331011 6.897876 5.641412 7.528312 6.799318 8.780710 7.142487 9.684079 2.534211 3.097904 2.571598 3.133680 1.780289 0.000000 7.122903 3.251022 5.420460 2.774850 8.548384 6.650674 2.829331 2.186402 4.268948 1.107403 5.322669 2.170054 6.393910 3.265021 6.807614 4.447766 7.952417 5.472323 8.898680 5.782095 3.150429 2.598160 3.101635 2.533032 4.473208 4.798912 0.000000 7.612416 4.312901 5.771600 3.453397 9.610008 8.001977 2.807280 2.180055 4.246245 1.109956 5.289071 2.167382 6.962561 4.335414 7.614233 5.644253 8.884014 6.802759 9.789610 7.148210 2.573756 3.129043 2.540187 3.096719 4.795000 4.435642 1.780498 0.000000 3.736332 8.680838 2.108687 7.358271 6.841704 11.031215 2.828618 4.266944 2.188886 5.297480 1.108697 6.708145 3.316062 8.319554 4.460047 9.092576 5.751354 10.217826 6.375009 10.872617 2.603253 3.167652 4.450277 4.793689 3.091049 2.530218 5.505774 5.176917 0.000000 2.363649 9.233479 2.069684 7.695167 6.347003 10.880418 3.533073 4.755028 2.180778 6.082328 1.104014 7.346244 2.558478 8.658209 4.000403 9.168618 5.057472 10.268442 5.285024 11.106744 3.808445 3.855899 4.880304 4.914517 2.502768 2.454454 6.294266 6.241989 1.794745 0.000000 9.300139 2.380241 7.720003 2.071800 10.985194 6.356158 4.756935 3.532549 6.081576 2.180580 7.349805 1.104023 8.715904 2.568639 9.241236 4.008144 10.365958 5.068649 11.219063 5.301398 4.890759 4.911429 3.815229 3.845767 6.283313 6.245424 2.488086 2.468624 7.444928 8.233012 0.000000 8.749383 3.749735 7.388203 2.106959 11.128598 6.844974 4.274817 2.844460 5.308732 2.189262 6.718374 1.108490 8.379092 3.322689 9.163807 4.462654 10.310451 5.757976 10.979335 6.388663 4.447006 4.803690 2.616418 3.198327 5.518766 5.187255 3.091163 2.515713 6.838105 7.449947 1.794893 0.000000 3.231860 8.024980 1.020206 7.194741 4.762256 10.111101 3.115788 4.565998 3.002743 5.313760 2.156962 6.797772 2.095630 7.795257 2.534769 8.446537 3.918095 9.336503 4.963097 9.820172 3.322851 2.544638 5.263465 4.796961 3.349391 3.985826 5.021939 5.434699 2.439853 2.977928 7.408711 7.296478 0.000000 8.093711 3.231478 7.206280 1.020194 10.215782 4.760136 4.563934 3.100385 5.293476 3.011464 6.784742 2.156291 7.848404 2.095211 8.514579 2.533446 9.436179 3.916659 9.943533 4.962487 5.254403 4.824291 3.266594 2.543130 5.002168 5.394661 3.387978 3.984148 7.273980 7.391957 2.976562 2.430100 7.239343 0.000000 3.389556 8.942044 2.548115 8.422900 2.614506 10.391560 5.019661 6.268208 4.835413 6.917254 4.016648 8.301123 2.196873 8.742552 1.100822 9.150097 2.129476 9.787620 3.540841 10.183379 5.419492 4.208238 7.098517 6.210211 4.765470 5.875210 6.372813 7.209691 4.498217 4.471125 8.853469 8.959020 2.213806 8.458396 0.000000 8.969976 3.389750 8.388159 2.546982 10.461083 2.614013 6.237800 4.974432 6.853549 4.833812 8.246493 4.015594 8.750952 2.196815 9.174148 1.100832 9.850273 2.129219 10.277337 3.540671 7.074122 6.212146 5.340630 4.151816 6.296809 7.127326 4.793833 5.876210 8.901139 8.795093 4.474086 4.493722 8.411050 2.211874 9.151250 0.000000 2.104165 10.932505 4.041392 9.829937 3.368742 11.220844 6.663372 7.691305 5.640401 8.859319 4.871913 10.019933 2.650640 10.322027 2.674799 10.330996 2.149368 11.005900 1.100090 11.808781 7.330011 6.299816 8.210449 7.302406 5.094785 6.340811 8.607121 9.366785 5.741662 4.450720 10.853957 10.451844 4.698119 9.469471 3.765086 9.943365 0.000000 3.678810 12.184018 5.221486 11.303137 2.737301 12.437993 8.088188 9.206040 7.196957 10.254204 6.259667 11.475997 3.870325 11.679961 3.284151 11.685422 2.165583 12.242167 1.107153 12.918277 8.667555 7.588947 9.804846 8.859783 6.746167 7.957484 9.883298 10.712901 6.982566 5.909346 12.233899 11.987022 5.664003 11.020919 4.171548 11.384072 1.799927 0.000000 3.682140 11.081714 5.235529 10.245863 2.732610 10.890155 7.643946 8.531260 6.846686 9.545468 6.267686 10.617217 3.877730 10.510133 3.289477 10.348433 2.166157 10.810180 1.107183 11.531055 8.405838 7.092975 9.188207 8.001522 6.174656 7.659532 9.126725 10.162062 7.169202 6.028673 11.381010 11.180480 5.672393 9.921817 4.177634 10.019973 1.801210 1.790889 0.000000 11.000945 3.686333 10.111534 5.235469 10.832015 2.731922 8.440833 7.554741 9.410235 6.820141 10.481437 6.269482 10.407429 3.879138 10.251052 3.289753 10.747520 2.166056 11.501794 1.107178 9.133636 7.913986 8.316687 6.959480 8.955964 10.032389 6.147564 7.664824 11.050295 11.241941 6.048896 7.178969 9.772261 5.670009 9.897110 4.177439 11.559739 12.547744 11.129683 0.000000 12.140123 3.679472 11.202569 5.222479 12.404061 2.737381 9.139050 8.022428 10.154401 7.175632 11.375208 6.263338 11.611770 3.870660 11.619059 3.283681 12.208415 2.165287 12.919754 1.107131 9.766429 8.791720 8.605260 7.488167 9.753936 10.620474 6.715457 7.964011 11.889818 12.131636 5.922316 7.001229 10.902722 5.664901 11.290307 4.171030 12.873353 13.991978 12.577336 1.790853 0.000000 10.887871 2.106963 9.729701 4.042770 11.196457 3.368808 7.617699 6.591012 8.755397 5.614640 9.916475 4.875728 10.255540 2.651998 10.270105 2.675142 10.978200 2.149447 11.812249 1.100077 8.169260 7.223091 7.266589 6.187893 8.472856 9.273120 5.054813 6.348021 10.350894 10.749631 4.469829 5.758893 9.352591 4.698544 9.856979 3.765378 11.758138 12.872820 11.593160 1.801303 1.799875 0.000000 4.972642 10.342608 4.881449 10.126627 1.017687 11.186119 7.287253 8.389672 7.108841 8.930161 6.338969 10.204674 4.121912 10.196589 2.648448 10.389998 2.108198 10.760530 3.397733 11.033514 7.757634 6.389418 9.287972 8.167498 6.850316 8.153258 8.231433 9.315221 6.866043 6.632786 10.683233 10.970398 4.616347 10.169984 2.405170 10.440254 4.232556 3.702920 3.699565 10.522208 12.118095 10.845944 0.000000 5.085596 11.447637 5.741981 11.065897 1.016342 11.730454 8.320361 9.368248 7.881148 10.084104 7.103802 11.289256 4.637553 11.154820 3.331772 11.161494 2.097745 11.492531 2.580631 11.899865 8.901535 7.523846 10.195800 9.008693 7.453087 8.854872 9.454660 10.565483 7.767449 7.151252 11.865139 12.005306 5.753786 10.972523 3.627781 11.080703 3.650197 2.619316 2.611913 11.355911 12.966938 11.847812 1.746470 0.000000 10.326786 4.973539 10.050508 4.879998 11.208081 1.017689 8.339363 7.226610 8.835376 7.100913 10.115553 6.337986 10.159333 4.121846 10.365237 2.648253 10.775769 2.108219 11.085116 3.397642 9.250431 8.148998 7.666146 6.310077 8.116830 9.202900 6.869347 8.153780 10.882781 10.588776 6.638687 6.864550 10.081150 4.613635 10.390374 2.404498 10.890633 12.175042 10.601559 3.698922 3.702938 4.232623 11.227689 11.658123 0.000000 11.395536 5.087387 10.957217 5.741361 11.703458 1.016346 9.299300 8.247017 9.968464 7.865133 11.175164 7.104436 11.080091 4.638029 11.093717 3.331744 11.461482 2.097878 11.905548 2.580652 10.149632 8.959635 8.810554 7.420517 9.311184 10.442469 7.451991 8.857165 11.895671 11.746105 7.162263 7.773158 10.849655 5.751802 10.987142 3.627311 11.849216 12.977174 11.388422 2.610255 2.620507 3.650263 11.608521 12.124688 1.746475 0.000000 C14H26N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.17539999999985 AuxInfo=1/0/N:19,20,7,8,9,10,11,12,15,16,17,18,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:46O1O1NNNNCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s3s9;s4s10;s1s3;s2s4;s13;s14;s5s15;s6s16;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s19;s19;s19;s20;s20;s20;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3548146 0.0938304 0.0796674 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= 14878 NPrTT= 74418 LenC2= 11334 LenP2D= 34178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.92D-03 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= 46 MxSgA2= 46. 1 Closed 1 0 1 -916.834248118038 -916.648059507160 0.186188610878 -917.121497379862 -0.473437872702 -917.220127926545 -0.098630546683 -917.353283720399 -0.133155793854 -917.377430748605 -0.024147028206 -917.379108134972 -0.001677386367 -917.379542470531 -0.000434335559 -917.379561400761 -0.000018930230 -917.379667643509 -0.000106242748 -917.379667666260 -0.000000022751 -917.379668014902 -0.000000348642 -917.379668088874 -0.000000073972 -917.379668142133 -0.000000053259 -917.379668143359 -0.000000001226 -917.379668143451 -0.000000000092 -917.379668143460 -0.000000000010 -917.379668143 17 9.127388977105e+02 -5.017424803182e+03 1.748423691920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229851. 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.15D+02 1.35D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.06D+02 1.77D+00. 138 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.22D-01 3.90D-02. 138 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.80D-05 6.36D-04. 63 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.03D-09 4.14D-06. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.04D-13 3.19D-08. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.55D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 620 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.910 -1.357 253.191 -9.008 -0.270 169.527 263.016 -2.835 450.082 -28.886 -0.955 327.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3086.300S 2017-07-25T03:34:19.000+02:00 -18.70035 -18.70026 -14.01552 -14.01546 -14.00027 -14.00015 -9.97691 -9.97683 -9.95629 -9.95621 -9.91415 -9.91368 -9.88469 -9.88448 -9.88178 -9.88171 -9.88170 -9.88163 -9.88024 -9.88008 -0.91145 -0.91138 -0.84509 -0.84503 -0.81542 -0.81511 -0.71857 -0.69613 -0.69140 -0.67721 -0.64815 -0.63324 -0.61775 -0.58196 -0.55273 -0.53714 -0.51470 -0.51433 -0.50323 -0.49754 -0.48516 -0.48461 -0.44066 -0.43917 -0.42222 -0.41912 -0.40946 -0.39156 -0.38521 -0.38117 -0.37507 -0.37429 -0.36907 -0.35036 -0.34993 -0.33987 -0.33653 -0.33500 -0.33316 -0.32693 -0.32101 -0.31452 -0.30715 -0.30619 -0.29339 -0.28787 -0.28483 -0.28133 -0.27774 -0.27225 -0.26466 -0.19077 -0.19001 -0.17692 -0.17671 -0.17280 -0.17232 -0.03389 -0.03370 0.05415 0.05425 0.05777 0.06391 0.06740 0.06820 0.09763 0.09795 0.10066 0.10239 0.11046 0.11984 0.12123 0.12586 0.13877 0.14228 0.14925 0.15047 0.15140 0.15902 0.16225 0.16634 0.17228 0.17661 0.17777 0.18024 0.19151 0.19385 0.19502 0.19514 0.19581 0.20425 0.21402 0.21577 0.22538 0.22736 0.23384 0.23598 0.24325 0.26223 0.26262 0.26384 0.26501 0.27236 0.27558 0.27676 0.28701 0.29100 0.30311 0.31555 0.32306 0.32403 0.33030 0.33324 0.34240 0.34261 0.34543 0.34947 0.35166 0.36209 0.36758 0.36810 0.37936 0.38701 0.39929 0.40149 0.41063 0.41746 0.42333 0.43402 0.43599 0.43907 0.45095 0.46342 0.46432 0.47975 0.47999 0.48243 0.48519 0.49470 0.50954 0.51065 0.51817 0.52503 0.53045 0.54796 0.55162 0.56150 0.56683 0.57922 0.58174 0.60158 0.61020 0.65799 0.68985 0.72518 0.73075 0.73881 0.76127 0.77041 0.77645 0.80164 0.81564 0.82472 0.83913 0.86331 0.86462 0.87868 0.88710 0.89063 0.89669 0.91585 0.92559 0.93646 0.93858 0.94986 0.97231 0.97427 0.98346 0.98725 1.00421 1.01848 1.02591 1.04301 1.06275 1.07242 1.07248 1.08460 1.09161 1.13116 1.13390 1.13952 1.14625 1.15820 1.17628 1.17763 1.19379 1.19700 1.23228 1.23944 1.25201 1.28118 1.30954 1.32323 1.32612 1.35770 1.41350 1.42457 1.47483 1.49689 1.52063 1.72640 1.73272 22.34894 22.35112 22.49420 22.54673 22.54715 22.57263 22.61142 22.63622 22.63638 22.65434 22.68066 22.69092 22.72684 22.72710 31.46520 31.46562 31.52051 31.52133 41.59413 41.59552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.328186 -0.327722 -0.390959 -0.390325 -0.653146 -0.653217 -0.371534 -0.371020 -0.357678 -0.359448 -0.402323 -0.404551 0.269465 0.268596 -0.515496 -0.515297 0.445351 0.445429 -0.804174 -0.804084 0.183088 0.196060 0.182299 0.198587 0.222321 0.189938 0.223663 0.190445 0.201287 0.254779 0.254562 0.202297 0.283953 0.284223 0.184126 0.183988 0.328149 0.223611 0.222100 0.221981 0.223850 0.327936 0.306549 0.311985 0.306558 0.311986 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 O O N N N N C C C C C C C C C C C C C C -0.328186 -0.327722 -0.107006 -0.106103 -0.034612 -0.034674 0.007614 0.009866 0.054580 0.054659 0.053743 0.052307 0.269465 0.268596 -0.331369 -0.331309 0.445351 0.445429 -0.030314 -0.030318 0.00000 -3.84387707e-03 1.74436691e+00 8.11868574e-03 1.95910408e+02 -1.35740052e+00 2.53190893e+02 -9.00796842e+00 -2.69780387e-01 1.69526593e+02 -12.4358 -0.6357 -0.0003 0.0002 0.0006 2.8401 7.2089 15.7379 18.4098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9545 15.6062 17.9535 29.6799 32.0050 57.5201 63.9807 68.7499 70.0898 96.6048 98.2006 101.5079 117.6713 119.4672 146.6084 186.6388 187.3194 192.8086 225.1903 291.1049 310.5976 318.1469 332.8692 371.2146 373.6347 375.1770 380.2379 381.1597 389.7287 456.3158 465.4908 466.5781 473.8269 484.5629 485.2600 511.1068 531.1816 534.6443 538.4183 700.7247 703.9426 710.6732 712.2672 729.3413 764.6533 822.8812 823.9919 832.0906 842.6161 844.2752 885.2082 895.5859 913.4541 940.7300 974.4675 988.1727 1015.6183 1016.2563 1049.7287 1051.1861 1057.7171 1058.1401 1078.0860 1080.7562 1100.5946 1114.3323 1127.5638 1132.6825 1150.3614 1178.7591 1186.6294 1215.0164 1240.7693 1258.0222 1284.1867 1284.7416 1289.1714 1316.5075 1335.7117 1335.9751 1343.7852 1346.8130 1367.3840 1368.8686 1385.0604 1385.8674 1418.4969 1418.5270 1439.2554 1440.4729 1449.3833 1450.0661 1452.0374 1456.1802 1463.4160 1478.3615 1481.1798 1482.2933 1498.2516 1498.8417 1575.5459 1575.8187 1633.1164 1633.3212 1656.7601 1658.8686 2943.7322 2949.7935 2968.0100 2968.6364 2968.9110 2969.2892 2979.7076 2981.6525 2986.0647 3009.2684 3037.8777 3045.4577 3049.9284 3050.2275 3069.6693 3069.9621 3076.1171 3076.4363 3103.7841 3104.0133 3544.5192 3544.6620 3561.2607 3561.2682 3688.6335 3688.7718 5.1170 4.1058 4.2010 4.2568 3.6805 5.1808 2.8900 2.1380 2.7206 1.1881 1.1918 3.7368 2.2251 2.6121 3.9910 4.1958 3.4447 2.9652 4.1195 4.2689 3.8826 3.4223 2.3108 1.1672 1.1645 2.9404 4.7769 4.7987 2.4385 1.8852 1.2027 1.2216 1.2604 2.0530 1.5388 2.6175 2.0008 1.8411 2.1427 2.4397 3.4825 4.3004 4.2507 1.2809 1.4275 1.6576 1.6470 1.8523 4.0634 4.0526 2.3392 2.8530 2.1150 2.3104 1.8648 1.6606 1.7118 1.6797 2.7917 2.5298 1.5081 1.5061 2.0854 2.0433 2.6255 2.0603 1.7521 1.7579 1.4274 1.7355 2.0268 1.4223 1.3194 1.3255 1.1727 1.0624 1.2326 1.2941 2.0883 2.1880 1.5640 1.7692 1.4076 1.4240 1.2132 1.2151 2.1232 2.1249 1.2273 1.2238 1.0777 1.0780 1.0876 1.0769 1.0896 1.3035 1.3929 1.7233 1.0472 1.0471 4.6287 4.6585 1.2667 1.2688 4.0832 4.1788 1.0584 1.0596 1.0617 1.0388 1.0381 1.0617 1.0661 1.0661 1.0927 1.0999 1.1003 1.1015 1.0975 1.0975 1.0976 1.0982 1.0887 1.0887 1.0993 1.0992 1.0450 1.0450 1.0773 1.0773 1.1037 1.1037 0.0001 0.0006 0.0008 0.0022 0.0022 0.0101 0.0070 0.0060 0.0079 0.0065 0.0068 0.0227 0.0182 0.0220 0.0505 0.0861 0.0712 0.0649 0.1231 0.2131 0.2207 0.2041 0.1509 0.0948 0.0958 0.2439 0.4069 0.4108 0.2182 0.2313 0.1535 0.1567 0.1667 0.2840 0.2135 0.4029 0.3326 0.3101 0.3660 0.7058 1.0167 1.2797 1.2706 0.4014 0.4918 0.6613 0.6588 0.7556 1.6998 1.7020 1.0800 1.3483 1.0397 1.2047 1.0433 0.9554 1.0403 1.0221 1.8125 1.6470 0.9941 0.9936 1.4281 1.4062 1.8738 1.5073 1.3125 1.3288 1.1129 1.4208 1.6815 1.2371 1.1968 1.2360 1.1394 1.0332 1.2070 1.3215 2.1951 2.3009 1.6639 1.8907 1.5507 1.5721 1.3713 1.3750 2.5171 2.5192 1.4978 1.4961 1.3339 1.3355 1.3511 1.3455 1.3748 1.6785 1.8005 2.2308 1.3850 1.3859 6.7697 6.8156 1.9904 1.9942 6.6034 6.7752 5.4035 5.4324 5.5103 5.3941 5.3912 5.5149 5.5769 5.5840 5.7403 5.8684 5.9825 6.0190 6.0151 6.0163 6.0937 6.0983 6.0695 6.0708 6.2392 6.2401 7.7356 7.7363 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