Gaussian 09 GINC-KIMIK2132 CBGUSER 000051019 EM64L-G09RevD.01 16-May-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 250.14279999999985 0 1 AuxInfo=1/0/N:19,17,15,14,13,9,10,7,8,16,12,11,18,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.1/rA:38OOOOO1NCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s3s9;s2;s4s11;s11;s12;s13;s3;s14s15;s5s6s16;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s16;s17;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11276.inp" -scrdir="/scratch/" chk=000051019.chk nprocshared=8 mem=31GB #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 000051019 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 19 19 19 7 9 8 11 10 16 12 19 18 18 37 38 8 20 21 22 23 10 24 25 26 27 12 13 14 15 28 17 29 17 30 18 31 32 33 34 35 36 1.4224 1.4208 1.4262 1.3622 1.4224 1.4208 1.3621 1.4263 1.2276 1.3777 1.0151 1.0145 1.5165 1.0962 1.0954 1.0951 1.0977 1.5166 1.0954 1.0962 1.0956 1.0962 1.3949 1.3949 1.395 1.3949 1.0866 1.3949 1.0846 1.3947 1.086 1.5105 1.0958 1.0959 1.0862 1.0937 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 12 18 18 37 1 1 1 8 8 20 2 2 2 7 7 22 1 1 1 10 10 24 3 3 3 9 9 26 2 2 12 4 4 11 11 11 15 12 12 17 13 13 17 3 3 3 18 18 31 14 14 15 5 5 6 4 4 4 34 34 35 1 2 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 11 16 19 37 38 38 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 13 13 11 14 14 15 28 28 17 29 29 17 30 30 18 31 32 31 32 32 15 33 33 6 16 16 34 35 36 35 36 36 111.4932 117.0343 111.4888 117.0366 122.3229 120.9519 116.7252 109.0409 108.7952 110.0595 109.6087 109.991 109.3255 109.0501 109.2889 110.0858 110.1263 109.0886 109.191 109.0409 109.9201 108.923 109.8711 109.7021 109.3664 109.0456 109.8412 108.9089 109.9588 109.6986 109.3695 120.5534 119.4525 119.9941 120.5483 119.4574 119.9942 120.0096 120.8408 119.1475 120.0011 124.0568 115.942 119.9973 120.0117 119.9908 109.5225 109.982 109.9667 108.7731 108.7159 109.8529 120.0036 120.0653 119.9311 123.985 123.6312 112.3838 107.2753 111.6233 111.5772 106.6705 106.9495 112.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 11 11 11 8 8 16 16 16 10 10 10 19 19 12 12 12 37 37 38 38 1 1 1 20 20 20 21 21 21 1 1 1 24 24 24 25 25 25 2 2 13 13 2 2 12 12 4 4 11 11 11 11 28 28 12 12 29 29 13 13 30 30 3 3 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 7 7 9 9 9 8 8 8 11 11 10 10 10 16 16 16 12 12 19 19 19 18 18 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 8 20 21 10 24 25 7 22 23 12 13 9 26 27 18 31 32 11 14 34 35 36 5 16 5 16 2 22 23 2 22 23 2 22 23 3 26 27 3 26 27 3 26 27 4 14 4 14 15 28 15 28 17 29 17 29 17 30 17 30 15 33 15 33 14 33 14 33 5 6 5 6 5 6 -179.9966 -60.4933 59.2704 -179.9993 -59.4996 60.3086 -150.9607 88.6066 -31.3139 119.9789 -59.9961 179.0418 -60.3964 59.3597 179.998 60.5096 -60.5932 179.9968 0.0521 179.2976 62.7822 -63.8756 179.9727 0.0347 -0.0242 -179.9621 59.1161 179.033 -61.1463 -59.8813 60.0356 179.8562 179.8912 -60.192 59.6287 -60.8781 178.6322 58.3138 178.5921 58.1024 -62.2159 58.3303 -62.1594 177.5223 0.0727 -179.9829 -179.9525 -0.0081 179.9916 -0.5438 0.0165 179.4811 179.9474 0.0396 0.0024 -179.9054 -0.0194 179.8618 -179.493 0.3882 -0.0053 -179.9481 179.9098 -0.0331 0.0138 179.9567 -179.8675 0.0755 -0.1979 179.7403 120.0311 -60.0307 -120.3736 59.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10172 LenP2D= 31841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.06D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 69 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00262 0.00348 0.00413 0.00562 0.00650 0.00897 0.01144 0.01759 0.02005 0.02077 0.02142 0.02163 0.02180 0.02191 0.02213 0.02255 0.02377 0.02573 0.02820 0.03287 0.03961 0.04282 0.05527 0.05727 0.05753 0.05915 0.06026 0.06426 0.06901 0.07273 0.07835 0.08702 0.09794 0.10631 0.11107 0.11209 0.11473 0.11654 0.11777 0.13171 0.13306 0.13756 0.14067 0.15110 0.15307 0.15670 0.15927 0.16002 0.16026 0.16225 0.16336 0.16998 0.17199 0.21409 0.21962 0.22138 0.22576 0.22917 0.23658 0.24468 0.24999 0.25533 0.25690 0.27614 0.29040 0.30330 0.31405 0.32697 0.32975 0.33768 0.33873 0.33963 0.34057 0.34151 0.34191 0.34229 0.34238 0.34315 0.34354 0.34684 0.35102 0.35233 0.35284 0.35295 0.36165 0.37000 0.38050 0.39066 0.40462 0.41284 0.41878 0.42033 0.42710 0.43037 0.43818 0.45079 0.45638 0.46106 0.46557 0.47056 0.48800 0.50200 0.54671 0.56697 0.61210 0.88613 2.19427 RFO step: Lambda=-3.61357554D-07. 1 2 3 0.00208480 0.00000459 0.00000000 0.00000159 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.76378 2.79335 2.78845 2.64279 2.77744 2.76500 2.64668 2.76882 2.39645 2.59198 1.93180 1.92522 2.89220 2.09777 2.08777 2.09909 2.09348 2.87724 2.09782 2.08802 2.10335 2.09873 2.70876 2.66957 2.66936 2.67785 2.06686 2.67870 2.06722 2.66102 2.06900 2.90342 2.10066 2.09682 2.06924 2.07803 2.09297 2.09285 2.01889 2.05871 1.97287 2.04373 2.08297 2.09789 2.10175 1.97800 1.95182 1.82216 1.90876 1.90137 1.89810 1.86962 1.90982 1.92412 1.93221 1.91156 1.91610 1.88848 1.89338 1.94250 1.90739 1.91946 1.91206 1.89596 1.91070 1.92454 1.92081 1.91328 1.89862 2.01819 2.17734 2.08765 2.01630 2.18093 2.08593 2.10119 2.09584 2.08616 2.10121 2.09768 2.08428 2.09455 2.08625 2.10238 1.92168 1.94129 1.94161 1.88277 1.88954 1.88503 2.09583 2.08565 2.10170 2.18258 2.10382 1.99675 1.83222 1.94349 1.94295 1.91584 1.91461 1.91322 -1.32566 0.84167 2.89095 2.45750 -1.75822 0.34665 -2.95751 1.23017 -0.87882 2.99719 -0.14047 3.05145 -1.13382 0.95441 2.99349 0.90736 -1.19489 -3.13062 0.00397 3.13535 1.06328 -1.07751 -3.12700 0.02449 -0.02172 3.12977 1.42866 -2.77340 -0.65812 -0.76192 1.31921 -2.84869 -2.83437 -0.75324 1.36205 -1.37754 2.81401 0.72647 2.84712 0.75548 -1.33206 0.74754 -1.34409 2.85156 -0.00447 -3.13947 3.13341 -0.00159 3.13852 -0.00404 0.00101 -3.14155 -3.13269 0.00366 0.00165 3.13800 -0.00047 3.13805 -3.14110 -0.00258 -0.00111 -3.13958 -3.13750 0.00721 0.00051 3.13895 -3.13798 0.00046 3.06759 -0.08341 -1.09423 2.03796 0.94156 -2.20944 -0.00007 -0.00011 0.00003 -0.00005 -0.00007 0.00005 0.00006 0.00000 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00008 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00013 0.00004 0.00002 -0.00007 -0.00002 -0.00004 0.00006 -0.00014 0.00005 0.00004 0.00003 0.00004 -0.00002 -0.00011 0.00000 0.00004 0.00007 0.00000 0.00000 -0.00010 0.00005 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00003 -0.00003 -0.00004 0.00001 0.00001 -0.00008 0.00008 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00006 0.00006 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00005 -0.00009 0.00001 -0.00011 0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 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-0.00051 0.00038 0.00033 0.00047 0.00031 0.00026 0.00040 0.00043 0.00038 0.00053 -0.00021 -0.00020 -0.00014 -0.00013 0.00010 -0.00024 0.00002 -0.00032 0.00014 -0.00002 0.00013 -0.00003 0.00009 -0.00004 0.00043 0.00029 -0.00002 -0.00002 0.00014 0.00014 -0.00009 -0.00009 0.00005 0.00004 0.00109 0.00121 0.00108 0.00120 0.00105 0.00117 -0.00011 -0.00019 0.00010 0.00000 -0.00014 0.00016 0.00014 0.00001 0.00006 -0.00008 -0.00001 0.00000 0.00006 0.00006 -0.00002 -0.00004 0.00002 0.00003 0.00003 0.00002 0.00004 0.00000 -0.00004 -0.00001 -0.00007 0.00005 0.00000 0.00007 0.00001 0.00001 0.00000 -0.00016 0.00002 -0.00004 0.00000 0.00007 0.00003 -0.00007 0.00030 -0.00023 -0.00014 -0.00012 0.00000 -0.00017 0.00020 -0.00002 0.00005 -0.00008 0.00008 0.00001 -0.00005 -0.00018 -0.00013 -0.00013 0.00029 -0.00003 0.00017 0.00010 -0.00010 0.00011 -0.00021 0.00010 0.00000 0.00034 0.00003 -0.00001 -0.00025 -0.00005 -0.00007 -0.00007 0.00008 -0.00001 -0.00003 -0.00003 0.00006 -0.00002 0.00011 -0.00009 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-0.00055 -0.00013 -0.00027 0.00014 -0.00001 -0.00015 0.00026 0.00019 0.00005 0.00046 -0.00039 0.00021 -0.00074 -0.00014 -0.00014 -0.00066 0.00024 -0.00028 0.00059 0.00042 -0.00007 -0.00024 -0.00014 0.00007 0.00038 0.00058 0.00018 -0.00004 0.00034 0.00012 -0.00007 0.00015 -0.00028 -0.00006 0.00205 0.00220 0.00191 0.00206 0.00192 0.00207 2.76372 2.79312 2.78846 2.64280 2.77719 2.76518 2.64679 2.76880 2.39653 2.59187 1.93181 1.92522 2.89222 2.09781 2.08777 2.09905 2.09349 2.87726 2.09787 2.08805 2.10342 2.09872 2.70871 2.66960 2.66924 2.67792 2.06684 2.67877 2.06723 2.66103 2.06901 2.90327 2.10066 2.09679 2.06924 2.07811 2.09301 2.09279 2.01902 2.05866 1.97277 2.04358 2.08292 2.09766 2.10210 1.97750 1.95201 1.82231 1.90900 1.90133 1.89807 1.86942 1.90965 1.92419 1.93264 1.91129 1.91624 1.88861 1.89338 1.94264 1.90706 1.91957 1.91202 1.89639 1.91086 1.92452 1.92028 1.91332 1.89853 2.01801 2.17755 2.08762 2.01628 2.18088 2.08600 2.10117 2.09603 2.08598 2.10123 2.09780 2.08414 2.09458 2.08620 2.10240 1.92168 1.94124 1.94161 1.88263 1.88974 1.88501 2.09577 2.08567 2.10175 2.18271 2.10365 1.99678 1.83218 1.94338 1.94301 1.91591 1.91458 1.91327 -1.32784 0.83956 2.88899 2.45787 -1.75818 0.34672 -2.95766 1.22972 -0.87939 2.99889 -0.13840 3.05212 -1.13343 0.95478 2.99572 0.90979 -1.19241 -3.13104 0.00292 3.13667 1.06460 -1.07622 -3.12850 0.02283 -0.02088 3.13045 1.42806 -2.77408 -0.65852 -0.76257 1.31848 -2.84915 -2.83510 -0.75406 1.36150 -1.37767 2.81374 0.72661 2.84711 0.75533 -1.33179 0.74774 -1.34404 2.85202 -0.00486 -3.13926 3.13267 -0.00173 3.13838 -0.00470 0.00125 3.14136 -3.13210 0.00408 0.00158 3.13776 -0.00061 3.13811 -3.14072 -0.00200 -0.00094 -3.13962 -3.13716 0.00734 0.00044 3.13910 -3.13826 0.00040 3.06964 -0.08120 -1.09232 2.04002 0.94348 -2.20737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000033 0.007948 0.002083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.468535e-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 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 19 19 19 7 9 8 11 10 16 12 19 18 18 37 38 8 20 21 22 23 10 24 25 26 27 12 13 14 15 28 17 29 17 30 18 31 32 33 34 35 36 1.4625 1.4782 1.4756 1.3985 1.4698 1.4632 1.4006 1.4652 1.2681 1.3716 1.0223 1.0188 1.5305 1.1101 1.1048 1.1108 1.1078 1.5226 1.1101 1.1049 1.113 1.1106 1.4334 1.4127 1.4126 1.4171 1.0937 1.4175 1.0939 1.4082 1.0949 1.5364 1.1116 1.1096 1.095 1.0996 1.1076 1.1075 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 8 10 12 18 18 37 1 1 1 8 8 20 2 2 2 7 7 22 1 1 1 10 10 24 3 3 3 9 9 26 2 2 12 4 4 11 11 11 15 12 12 17 13 13 17 3 3 3 18 18 31 14 14 15 5 5 6 4 4 4 34 34 35 1 2 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 11 16 19 37 38 38 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 13 13 11 14 14 15 28 28 17 29 29 17 30 30 18 31 32 31 32 32 15 33 33 6 16 16 34 35 36 35 36 36 115.6738 117.9553 113.037 117.0969 119.3456 120.2001 120.4213 113.3311 111.8312 104.4023 109.3637 108.9405 108.753 107.1215 109.4244 110.2438 110.7074 109.5244 109.7845 108.2021 108.483 111.2968 109.2855 109.977 109.5531 108.6302 109.4752 110.268 110.0541 109.6231 108.7828 115.6337 124.7524 119.6136 115.5258 124.9579 119.5152 120.3892 120.0826 119.5281 120.3906 120.1884 119.4204 120.0091 119.5332 120.4575 110.1039 111.2279 111.2459 107.8747 108.2629 108.0044 120.0823 119.4988 120.4187 125.0525 120.5399 114.4052 104.9782 111.3539 111.3228 109.7696 109.6991 109.6196 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 9 9 9 7 7 7 11 11 11 8 8 16 16 16 10 10 10 19 19 12 12 12 37 37 38 38 1 1 1 20 20 20 21 21 21 1 1 1 24 24 24 25 25 25 2 2 13 13 2 2 12 12 4 4 11 11 11 11 28 28 12 12 29 29 13 13 30 30 3 3 31 31 32 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 7 7 7 9 9 9 8 8 8 11 11 10 10 10 16 16 16 12 12 19 19 19 18 18 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 8 20 21 10 24 25 7 22 23 12 13 9 26 27 18 31 32 11 14 34 35 36 5 16 5 16 2 22 23 2 22 23 2 22 23 3 26 27 3 26 27 3 26 27 4 14 4 14 15 28 15 28 17 29 17 29 17 30 17 30 15 33 15 33 14 33 14 33 5 6 5 6 5 -75.9545 48.2239 165.6392 140.8045 -100.7388 19.8618 -169.4531 70.4838 -50.3529 171.7263 -8.0484 174.8351 -64.9631 54.6837 171.5141 51.9881 -68.4623 -179.3715 0.2274 179.6425 60.9216 -61.7368 -179.1637 1.4033 -1.2443 179.3227 81.856 -158.9041 -37.7073 -43.6545 75.5853 -163.2178 -162.3972 -43.1573 78.0396 -78.9274 161.2307 41.6237 163.1277 43.2858 -76.3212 42.8311 -77.0108 163.3822 -0.2561 -179.8783 179.531 -0.0912 179.8242 -0.2313 0.0579 180.0024 -179.4897 0.21 0.0943 179.7941 -0.0269 179.7968 -179.9718 -0.148 -0.0637 -179.8847 -179.7658 0.4133 0.0293 179.8485 -179.7928 0.0265 175.76 -4.7789 -62.6948 116.7663 53.9475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:19,17,15,14,13,9,10,7,8,16,12,11,18,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.1/rA:38OOOOO1NCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s3s9;s2;s4s11;s11;s12;s13;s3;s14s15;s5s6s16;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s16;s17;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783487 0.000000 2.797927 4.722499 0.000000 3.707445 2.779680 4.018155 0.000000 4.871521 5.564367 2.684000 3.903574 0.000000 6.237868 7.422596 3.623240 5.438041 2.301307 0.000000 1.422444 2.397033 4.108879 4.352515 5.977205 7.553622 0.000000 2.393888 1.426198 4.970768 3.825555 6.404664 8.077933 1.516521 0.000000 1.420809 4.097578 2.393981 4.797200 4.882314 6.005089 2.350110 3.679102 0.000000 2.392613 4.950902 1.422432 4.787826 4.103147 4.747897 3.679593 4.781779 1.516560 0.000000 3.801656 1.362182 5.459951 2.394280 5.927901 7.679613 3.608539 2.378155 5.180639 5.811857 0.000000 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0.74749 0.59674 0.87556 0.85112 0.92594 0.13000 0.07457 0.14974 1.17436 0.81409 0.75173 0.53013 0.92553 0.91354 0.78942 0.06265 0.09074 0.22712 1.17451 0.81410 0.79437 0.20501 0.79317 0.87382 0.83601 0.08975 0.13967 0.10019 1.17426 0.81427 0.74742 0.68783 0.96269 0.76504 0.94314 0.23758 0.08438 0.15852 0.51874 0.27841 0.52102 0.30479 0.52162 0.28880 0.51641 0.27448 0.52157 0.30844 0.51814 0.27738 0.52142 0.30358 0.51950 0.28535 0.51849 0.24642 0.51980 0.22870 0.52117 0.25379 0.51808 0.27567 0.51745 0.27411 0.52158 0.25381 0.51624 0.20842 0.51810 0.27585 0.51677 0.26392 0.49676 0.19388 0.49041 0.17224 4.0565 0.4346 -5.0593 6.4993 -79.4373 -83.9799 -117.6715 -9.0480 -12.0906 6.2969 14.2589 9.7164 -23.9753 -9.0480 -12.0906 6.2969 124.4695 -10.5687 5.2804 31.7282 -44.7284 -49.1634 3.8178 3.2800 -5.6377 5.0537 -4944.4511 -2265.8833 -329.3918 -341.8562 -168.8241 -123.0219 2.0051 -1.9201 -3.9309 -1110.0078 -1098.1886 -485.1232 83.7549 4.1117 4.1484 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 0 250.14279999999985 AuxInfo=1/0/N:19,17,15,14,13,9,10,7,8,16,12,11,18,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.1/rA:38OOOOO1NCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s3s9;s2;s4s11;s11;s12;s13;s3;s14s15;s5s6s16;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s16;s17;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.118996 0.000000 3.030125 3.581394 0.000000 5.020324 2.641961 4.369375 0.000000 6.469769 6.396248 3.643716 6.686899 0.000000 5.192864 4.264630 2.611367 4.551552 2.342548 0.000000 1.462531 2.418565 3.926884 4.737364 7.211752 5.579443 0.000000 2.500877 1.475584 3.742183 4.108603 6.555293 4.667998 1.530487 0.000000 1.478178 3.118007 2.430675 4.214898 6.071783 4.789504 2.489431 3.190650 0.000000 2.430903 3.992072 1.469756 4.791819 4.865039 4.066541 3.671427 4.059978 1.522571 0.000000 4.315871 1.398506 3.906644 2.397173 5.972098 3.664395 3.726055 2.463319 4.186022 4.715426 0.000000 5.200249 2.396865 4.322711 1.400561 6.144804 3.849232 4.784961 3.748172 4.680753 5.106507 1.433412 0.000000 5.046350 2.490748 4.502497 3.700034 5.862549 3.641246 4.399669 2.904155 5.187247 5.534773 1.412677 2.459994 0.000000 6.486645 3.698276 5.200009 2.494803 6.205939 4.000772 6.094117 4.916962 5.964310 6.182849 2.458670 1.412567 2.827391 0.000000 6.370460 3.766860 5.354488 4.235500 5.929992 3.805841 5.804449 4.318698 6.373177 6.544191 2.455412 2.837942 1.417055 2.448113 0.000000 4.287076 4.918963 1.463173 5.485111 2.439042 2.446104 5.271339 5.015370 3.762815 2.446254 5.003313 5.316011 5.352718 5.918973 5.955538 0.000000 6.989257 4.231724 5.659940 3.770569 6.101039 3.980949 6.522461 5.146604 6.702748 6.826535 2.835957 2.455727 2.446816 1.417509 1.408151 6.216154 0.000000 5.319481 5.163127 2.459043 5.535981 1.268149 1.371619 6.019364 5.376822 4.884481 3.789178 4.827205 5.048943 4.875299 5.301147 5.139895 1.536424 5.345184 0.000000 6.293334 4.106803 5.336718 1.465196 7.273569 5.313152 6.126172 5.571232 5.293437 5.714763 3.736491 2.444957 4.903916 2.881056 5.130383 6.267678 4.298130 6.237606 0.000000 2.139814 2.528059 4.547201 4.477337 7.973536 6.219898 1.110091 2.168256 2.708610 4.135947 3.916738 4.770421 4.811098 6.146362 6.184185 5.971200 6.747317 6.739105 5.785613 0.000000 2.040436 3.359841 4.721303 5.797070 7.836931 6.340016 1.104802 2.158855 3.366859 4.433213 4.579542 5.752367 5.026468 7.012209 6.439391 5.951819 7.305267 6.709398 7.201404 1.800404 0.000000 3.427707 2.121646 4.809191 4.679212 7.377859 5.436805 2.185978 1.110788 4.242181 5.164920 2.830496 4.176770 2.951426 5.226340 4.322623 6.024128 5.286517 6.248165 6.131506 2.623890 2.407151 0.000000 2.612505 2.129759 3.227229 4.562628 5.684191 3.966590 2.168631 1.107822 3.344645 3.805616 2.700106 4.016381 2.787463 5.021019 4.116703 4.304944 5.062528 4.575039 5.989678 3.070556 2.614295 1.814983 0.000000 2.111351 3.948090 3.375555 4.754574 6.962966 5.799993 3.071358 4.059251 1.110116 2.160338 5.090259 5.453870 6.184593 6.769547 7.373491 4.584061 7.624661 5.815627 5.675344 2.989270 3.832102 5.029333 4.353505 0.000000 2.142965 2.320146 2.551813 3.121192 6.079963 4.458083 2.561361 2.865287 1.104931 2.165320 3.321294 3.662333 4.486162 4.983223 5.619367 3.982096 5.823734 4.832920 4.243785 2.566695 3.622191 3.884874 3.197690 1.809495 0.000000 3.382765 4.681416 2.118933 4.909896 5.068898 4.460255 4.585359 4.990605 2.172404 1.113047 5.315248 5.429069 6.247750 6.439456 7.144390 2.746429 7.228154 4.087063 5.574907 4.869398 5.404542 6.098486 4.816755 2.398550 2.624842 0.000000 2.535108 4.756627 2.127092 5.855265 5.066652 4.652161 3.947623 4.509353 2.165043 1.110600 5.541153 6.088047 6.210403 7.150826 7.259522 2.677155 7.677966 4.142413 6.820113 4.552400 4.470940 5.565914 4.129406 2.606017 3.069410 1.807855 0.000000 4.838905 2.765537 4.690359 4.573146 6.087805 4.061221 4.104093 2.584831 5.285394 5.662910 2.177351 3.454303 1.093734 3.921095 2.175320 5.524313 3.433811 5.138045 5.871638 4.675737 4.514981 2.417168 2.313075 6.302248 4.761736 6.517284 6.171477 0.000000 7.272439 4.573817 5.829749 2.772520 6.660002 4.618962 6.957250 5.883722 6.581304 6.747533 3.454219 2.178544 3.921259 1.093925 3.434229 6.465688 2.174719 5.834745 2.561290 6.917071 7.925298 6.233865 6.023882 7.292042 5.570855 6.839501 7.769238 5.014934 0.000000 7.074889 4.660303 6.067495 5.329899 6.204453 4.321433 6.488202 4.967964 7.218056 7.319035 3.442436 3.932791 2.176310 3.443676 1.094869 6.523361 2.178220 5.576328 6.204126 6.961133 6.994426 4.838240 4.639145 8.253963 6.546683 7.978305 7.937474 2.495795 4.341646 0.000000 4.899932 5.614030 2.134106 5.770669 2.759102 3.137602 5.991649 5.868833 4.109170 2.671053 5.715061 5.802234 6.210532 6.369645 6.745175 1.111620 6.818136 2.155166 6.337905 6.571700 6.730366 6.920074 5.269508 4.732832 4.342998 2.504223 2.937343 6.491682 6.756879 7.374035 0.000000 4.358732 5.493521 2.132770 6.418427 2.709633 3.200992 5.434664 5.299605 4.129863 2.797766 5.692278 6.197917 5.904611 6.836909 6.577193 1.109591 7.012031 2.158769 7.295023 6.256802 5.935224 6.266014 4.476982 4.912750 4.573872 3.257650 2.569537 5.882779 7.459102 7.030221 1.797049 0.000000 8.052174 5.326271 6.544440 4.664339 6.493833 4.594604 7.610843 6.220438 7.733580 7.766546 3.930932 3.442576 3.442466 2.176451 2.177912 6.944349 1.094996 5.911076 4.946234 7.841055 8.378776 6.322286 6.086480 8.652588 6.858827 8.112175 8.612767 4.341670 2.494050 2.517553 7.492932 7.745105 0.000000 6.289623 4.501260 5.586597 2.046670 7.835650 5.997752 6.209743 5.919108 5.170964 5.686272 4.443623 3.321359 5.728527 3.953352 6.111680 6.575722 5.365484 6.772546 1.099648 5.734524 7.291009 6.535279 6.425122 5.337818 4.182356 5.414036 6.783635 6.619707 3.654922 7.198946 6.531619 7.581616 6.042971 0.000000 6.647423 4.630020 5.169799 2.134310 6.627173 4.850842 6.659197 6.043785 5.566210 5.691395 4.099235 2.765993 5.123358 2.862969 5.170577 5.871273 4.211889 5.704527 1.107554 6.462502 7.746015 6.689819 6.278808 6.011713 4.596371 5.450039 6.791557 6.128616 2.354803 6.199466 5.837525 6.951328 4.727983 1.805491 0.000000 7.123618 4.637305 6.301512 2.133875 8.069881 6.029909 6.777227 6.109167 6.237051 6.743219 4.108739 2.771289 5.137829 2.870888 5.186671 7.231169 4.225693 7.069972 1.107490 6.379059 7.810260 6.503331 6.591537 6.626781 5.154578 6.660068 7.839683 6.143782 2.359251 6.216324 7.356508 8.251450 4.740775 1.804657 1.810231 0.000000 4.401768 3.266523 2.124105 3.682140 3.238302 1.022264 4.686887 3.778979 3.977952 3.510189 2.769032 3.041087 3.007362 3.488357 3.464235 2.558535 3.681347 2.073811 4.608278 5.257298 5.517589 4.593674 3.216311 5.005060 3.533824 3.986206 4.229268 3.484922 4.203102 4.167890 3.289623 3.374523 4.488216 5.254140 4.317971 5.353322 0.000000 6.069361 4.774547 3.621144 4.905347 2.617255 1.018783 6.305097 5.224638 5.721677 5.075578 3.910139 3.998534 3.614498 3.801159 3.399916 3.397288 3.499228 2.079684 5.563631 6.929398 7.038661 5.850030 4.531903 6.742691 5.299739 5.451529 5.662261 4.099789 4.384894 3.765407 4.026415 4.076883 3.924321 6.376681 5.042114 6.134426 1.771340 0.000000 0.3611404 0.3002272 0.2248817 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10554 LenP2D= 33575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.035484702376 -935.954757086831 0.080727615545 -936.262798435696 -0.308041348865 -936.171582316811 0.091216118885 -936.343475700005 -0.171893383194 -936.384664674622 -0.041188974617 -936.385307760604 -0.000643085982 -936.385478821616 -0.000171061012 -936.385482439599 -0.000003617983 -936.385477721997 0.000004717601 -936.385477794337 -0.000000072340 -936.385478260121 -0.000000465784 -936.385478331180 -0.000000071058 -936.385478365345 -0.000000034166 -936.385478367786 -0.000000002441 -936.385478367943 -0.000000000157 -936.385478367959 -0.000000000016 -936.385478368 17 9.334522476940e+02 -5.138557950033e+03 1.795765481753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59595628e+00 1.70988846e-01 -1.99046626e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 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 -0.006732332 -0.019633494 -0.018622882 0.027451041 -0.000103809 0.023264564 -0.008487494 -0.008347876 0.022252315 0.022982709 0.021485296 0.008904354 -0.024058082 -0.009888014 0.034125208 0.010281335 -0.011130129 -0.006601813 -0.008623242 -0.002848696 0.010080939 0.003341796 0.011412857 -0.010491942 0.010966158 -0.005818489 0.003552682 -0.008207259 0.008404945 -0.004761966 -0.014328997 0.007414286 0.000330944 0.004845876 -0.023072683 -0.005917036 -0.008959284 -0.000130574 -0.001413268 -0.019634832 -0.011492931 -0.005022914 -0.014908378 0.000496436 -0.001427514 -0.001931386 0.005235574 -0.000914975 -0.008033646 -0.003834168 -0.002122313 0.013333552 0.002858868 -0.016709446 0.018138852 -0.007363069 -0.001587336 -0.000141112 0.005140516 0.011097170 -0.003835471 0.013187232 -0.004259727 -0.005818714 0.009965082 0.001024181 -0.002573039 -0.000908380 -0.007183156 0.004922350 0.012090730 -0.005910924 0.005971074 0.004105942 0.009846872 0.010539570 0.008646361 -0.002138492 -0.001978660 0.001677107 -0.012492811 0.000927231 0.006287022 0.002610512 0.007270214 -0.002315949 -0.000216475 -0.006572574 0.001223845 0.000043558 0.013650394 0.002531359 -0.003870527 0.001568100 -0.002968339 -0.013358645 -0.003625727 -0.004946996 -0.002161528 0.004794770 0.005404547 0.004313083 -0.006305220 -0.004961939 -0.007182205 -0.005705013 -0.007553151 0.001297269 0.001957940 0.002073529 -0.003438247 -0.002482500 -0.002322848 0.005062489 0.034125208 0.010046376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -936.439007683100 -936.439113918693 -0.000106235593 -936.439113663693 0.000000255000 -936.439140332461 -0.000026668768 -936.439139736174 0.000000596287 -936.439140919086 -0.000001182911 -936.439141049895 -0.000000130809 -936.439141070290 -0.000000020395 -936.439141070794 -0.000000000504 -936.439141071087 -0.000000000293 -936.439141071107 -0.000000000020 -936.439141071 11 9.320425959335e+02 -5.217798085146e+03 1.835476756691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.00523 -0.00054 1.17432 0.81414 0.74733 0.51897 0.81270 0.93145 0.89269 0.23547 0.09256 0.11165 1.17432 0.81412 0.74681 0.52856 0.81797 0.90443 0.91310 0.23518 0.10701 0.09694 1.17438 0.81415 0.74946 0.54597 0.79862 0.89713 0.91662 0.23333 -0.00822 0.14063 1.17440 0.81417 0.75170 0.60218 0.84959 0.87774 0.87462 0.13138 0.11222 0.11566 1.17439 0.81415 0.74991 0.54906 0.79577 0.93145 0.88441 0.22137 0.11295 0.02511 1.17458 0.81416 0.79521 0.23759 0.84014 0.83509 0.79543 0.09412 0.14333 0.12083 1.17435 0.81431 0.74827 0.68866 0.96233 0.83467 0.83791 0.19300 0.13640 0.14867 0.51020 0.28311 0.51323 0.27165 0.51224 0.28349 0.50849 0.25476 0.51404 0.29311 0.50545 0.22815 0.51252 0.30195 0.51088 0.27824 0.51598 0.22965 0.51537 0.23906 0.51532 0.25352 0.50947 0.27121 0.50928 0.25630 0.51541 0.25566 0.51305 0.24148 0.51130 0.26532 0.51144 0.26605 0.47962 0.13055 0.48837 0.17930 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 O O O O O N 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 -0.275941 -0.274186 -0.314384 -0.252962 -0.274647 -0.607712 -0.327061 -0.262201 -0.293290 -0.225842 0.254827 0.190612 -0.331293 -0.338444 -0.262073 -0.303642 -0.258555 0.149533 -0.538554 0.206694 0.215118 0.204268 0.236750 0.192849 0.266399 0.185532 0.210889 0.254371 0.245572 0.231159 0.219327 0.234420 0.228926 0.245473 0.223385 0.222511 0.389838 0.332336 0.00000 -1.11215643e+00 3.12278099e-01 1.52026410e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8268 0.7937 3.8641 4.8531 -117.8318 -108.0571 -115.2052 9.3260 19.5731 -13.1118 -4.1338 5.6409 -1.5072 9.3260 19.5731 -13.1118 -50.3004 -25.1360 182.1085 -79.7512 44.4543 80.4547 -81.1031 12.8035 67.3001 -27.9444 -2941.3795 -2609.9634 -1815.2974 -146.6978 505.8139 -307.6067 -170.5800 525.8589 -286.4767 -969.8494 -916.4223 -734.8192 -169.5654 210.8066 60.4873 0 -936.4391411 8.001E-9 4.766E-5 -3.0733663,4.1939071,-1.1205409,6.9336812,14.55215,-9.7483123 C01 [X(C13H19N1O5)] -1.1121564 0.3122781 1.5202641 @ -0.000058320 -0.000168852 0.000078968 0.000037813 -0.000071413 0.000066571 0.000034511 0.000022366 0.000109856 0.000097705 0.000034990 0.000045983 0.000047634 -0.000016931 -0.000018578 -0.000049842 0.000075453 -0.000045182 0.000081502 0.000053773 0.000001340 -0.000047607 0.000061669 -0.000101802 0.000003059 0.000058151 -0.000032812 -0.000071952 -0.000008193 -0.000134873 -0.000018319 0.000055284 -0.000021319 -0.000134057 -0.000049156 -0.000075507 0.000075673 0.000028178 0.000000249 0.000058486 0.000093969 0.000068989 -0.000021222 -0.000018208 0.000018385 -0.000000009 -0.000001721 -0.000140708 -0.000040208 -0.000019168 -0.000032410 -0.000099925 -0.000010810 0.000070026 -0.000051501 -0.000050274 -0.000031142 -0.000005443 0.000021257 0.000020854 -0.000000250 -0.000005615 0.000012662 0.000010469 -0.000042054 0.000017841 0.000033259 -0.000000276 0.000011036 0.000021974 -0.000004865 -0.000001662 -0.000000869 -0.000000973 0.000020364 -0.000003635 0.000008668 0.000030866 0.000007597 -0.000019187 0.000003384 -0.000028017 -0.000011827 -0.000001190 -0.000008551 -0.000008698 -0.000000669 0.000005534 0.000010639 -0.000001258 -0.000004739 -0.000032442 0.000000137 0.000004836 -0.000009238 0.000034823 0.000000174 0.000007809 0.000002560 0.000007837 0.000014440 0.000023018 0.000006916 0.000006526 0.000000446 0.000018346 0.000011379 -0.000007785 0.000045149 0.000005788 0.000025476 0.000045992 -0.000020437 -0.000016937 250.14279999999985 AuxInfo=1/0/N:19,17,15,14,13,9,10,7,8,16,12,11,18,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.1/rA:38OOOOO1NCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s3s9;s2;s4s11;s11;s12;s13;s3;s14s15;s5s6s16;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s16;s17;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000051019 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:19,17,15,14,13,9,10,7,8,16,12,11,18,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.1/rA:38OOOOO1NCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s3s9;s2;s4s11;s11;s12;s13;s3;s14s15;s5s6s16;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s16;s17;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12237.inp" -scrdir="/scratch/" chk=000051019-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 000051019 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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| 0.000287 0.000072 0.085277 0.027997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.287166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.8395649720 228 532 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 250.14279999999985 AuxInfo=1/0/N:19,17,15,14,13,9,10,7,8,16,12,11,18,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.1/rA:38OOOOO1NCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s3s9;s2;s4s11;s11;s12;s13;s3;s14s15;s5s6s16;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s16;s17;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.118997 0.000000 3.030125 3.581394 0.000000 5.020323 2.641960 4.369374 0.000000 6.469769 6.396248 3.643716 6.686899 0.000000 5.192864 4.264630 2.611366 4.551551 2.342548 0.000000 1.462532 2.418565 3.926884 4.737364 7.211752 5.579443 0.000000 2.500877 1.475585 3.742183 4.108603 6.555294 4.667998 1.530487 0.000000 1.478178 3.118007 2.430675 4.214897 6.071783 4.789504 2.489431 3.190650 0.000000 2.430903 3.992072 1.469756 4.791818 4.865039 4.066541 3.671427 4.059978 1.522570 0.000000 4.315872 1.398506 3.906644 2.397173 5.972098 3.664395 3.726055 2.463319 4.186022 4.715426 0.000000 5.200249 2.396865 4.322711 1.400561 6.144804 3.849232 4.784960 3.748172 4.680752 5.106506 1.433412 0.000000 5.046350 2.490747 4.502496 3.700034 5.862548 3.641246 4.399669 2.904155 5.187247 5.534772 1.412677 2.459994 0.000000 6.486646 3.698277 5.200009 2.494803 6.205939 4.000773 6.094117 4.916962 5.964310 6.182849 2.458670 1.412568 2.827392 0.000000 6.370460 3.766859 5.354488 4.235500 5.929993 3.805841 5.804448 4.318698 6.373177 6.544191 2.455412 2.837942 1.417054 2.448113 0.000000 4.287075 4.918963 1.463173 5.485111 2.439042 2.446104 5.271339 5.015370 3.762815 2.446254 5.003313 5.316011 5.352717 5.918973 5.955538 0.000000 6.989258 4.231724 5.659940 3.770569 6.101039 3.980950 6.522460 5.146604 6.702747 6.826535 2.835957 2.455728 2.446816 1.417509 1.408151 6.216154 0.000000 5.319481 5.163127 2.459043 5.535980 1.268149 1.371618 6.019363 5.376822 4.884481 3.789178 4.827205 5.048943 4.875298 5.301147 5.139895 1.536424 5.345184 0.000000 6.293335 4.106804 5.336719 1.465197 7.273569 5.313152 6.126172 5.571233 5.293438 5.714763 3.736491 2.444958 4.903917 2.881056 5.130384 6.267679 4.298130 6.237606 0.000000 2.139814 2.528060 4.547201 4.477337 7.973536 6.219898 1.110091 2.168256 2.708611 4.135947 3.916738 4.770421 4.811099 6.146363 6.184185 5.971200 6.747317 6.739105 5.785614 0.000000 2.040436 3.359841 4.721303 5.797069 7.836931 6.340015 1.104801 2.158855 3.366859 4.433213 4.579542 5.752367 5.026467 7.012210 6.439391 5.951819 7.305267 6.709397 7.201404 1.800404 0.000000 3.427708 2.121646 4.809191 4.679211 7.377859 5.436805 2.185978 1.110788 4.242181 5.164920 2.830496 4.176769 2.951425 5.226340 4.322622 6.024128 5.286516 6.248165 6.131506 2.623891 2.407151 0.000000 2.612505 2.129759 3.227229 4.562628 5.684191 3.966590 2.168631 1.107821 3.344645 3.805616 2.700106 4.016382 2.787463 5.021020 4.116703 4.304944 5.062528 4.575039 5.989678 3.070556 2.614295 1.814983 0.000000 2.111351 3.948091 3.375556 4.754573 6.962966 5.799993 3.071358 4.059251 1.110117 2.160338 5.090259 5.453870 6.184593 6.769547 7.373491 4.584061 7.624661 5.815627 5.675344 2.989270 3.832102 5.029334 4.353505 0.000000 2.142964 2.320147 2.551814 3.121192 6.079963 4.458083 2.561361 2.865288 1.104931 2.165319 3.321295 3.662333 4.486162 4.983224 5.619367 3.982096 5.823734 4.832920 4.243786 2.566695 3.622191 3.884875 3.197690 1.809495 0.000000 3.382765 4.681417 2.118933 4.909896 5.068898 4.460254 4.585360 4.990606 2.172404 1.113047 5.315249 5.429070 6.247750 6.439457 7.144390 2.746429 7.228154 4.087063 5.574908 4.869399 5.404542 6.098487 4.816755 2.398551 2.624842 0.000000 2.535108 4.756628 2.127092 5.855265 5.066651 4.652161 3.947624 4.509353 2.165043 1.110600 5.541154 6.088047 6.210403 7.150826 7.259522 2.677154 7.677967 4.142413 6.820114 4.552401 4.470940 5.565914 4.129406 2.606018 3.069411 1.807855 0.000000 4.838906 2.765537 4.690359 4.573146 6.087806 4.061222 4.104093 2.584831 5.285394 5.662910 2.177351 3.454303 1.093733 3.921096 2.175319 5.524313 3.433811 5.138045 5.871638 4.675737 4.514981 2.417167 2.313075 6.302249 4.761737 6.517285 6.171477 0.000000 7.272439 4.573817 5.829749 2.772520 6.660002 4.618962 6.957250 5.883722 6.581304 6.747532 3.454219 2.178544 3.921260 1.093925 3.434229 6.465688 2.174720 5.834745 2.561290 6.917071 7.925298 6.233864 6.023883 7.292042 5.570856 6.839501 7.769238 5.014935 0.000000 7.074889 4.660302 6.067495 5.329899 6.204453 4.321433 6.488201 4.967963 7.218055 7.319035 3.442435 3.932791 2.176310 3.443676 1.094869 6.523361 2.178220 5.576327 6.204126 6.961133 6.994425 4.838239 4.639145 8.253962 6.546683 7.978304 7.937474 2.495794 4.341647 0.000000 4.899931 5.614030 2.134106 5.770669 2.759102 3.137602 5.991649 5.868833 4.109170 2.671052 5.715061 5.802234 6.210532 6.369645 6.745176 1.111621 6.818137 2.155167 6.337906 6.571700 6.730365 6.920074 5.269508 4.732832 4.342997 2.504222 2.937342 6.491683 6.756879 7.374035 0.000000 4.358732 5.493522 2.132770 6.418427 2.709633 3.200992 5.434664 5.299605 4.129864 2.797767 5.692279 6.197918 5.904611 6.836910 6.577194 1.109591 7.012032 2.158770 7.295025 6.256802 5.935225 6.266015 4.476983 4.912751 4.573873 3.257650 2.569536 5.882780 7.459103 7.030221 1.797049 0.000000 8.052174 5.326270 6.544440 4.664339 6.493834 4.594604 7.610843 6.220438 7.733579 7.766545 3.930932 3.442576 3.442466 2.176450 2.177912 6.944349 1.094996 5.911076 4.946234 7.841055 8.378776 6.322285 6.086481 8.652588 6.858828 8.112175 8.612767 4.341670 2.494051 2.517553 7.492932 7.745106 0.000000 6.289623 4.501260 5.586596 2.046670 7.835650 5.997751 6.209742 5.919108 5.170964 5.686271 4.443623 3.321359 5.728527 3.953352 6.111680 6.575722 5.365485 6.772546 1.099648 5.734525 7.291008 6.535278 6.425122 5.337817 4.182356 5.414035 6.783635 6.619707 3.654922 7.198946 6.531618 7.581616 6.042971 0.000000 6.647423 4.630019 5.169798 2.134310 6.627173 4.850842 6.659196 6.043785 5.566209 5.691394 4.099235 2.765993 5.123358 2.862968 5.170577 5.871273 4.211889 5.704527 1.107554 6.462503 7.746014 6.689818 6.278808 6.011713 4.596371 5.450039 6.791557 6.128616 2.354802 6.199465 5.837525 6.951329 4.727983 1.805491 0.000000 7.123618 4.637305 6.301512 2.133876 8.069880 6.029908 6.777227 6.109167 6.237050 6.743218 4.108739 2.771289 5.137829 2.870887 5.186671 7.231169 4.225693 7.069972 1.107489 6.379059 7.810260 6.503330 6.591537 6.626780 5.154578 6.660068 7.839683 6.143782 2.359250 6.216324 7.356508 8.251451 4.740774 1.804657 1.810231 0.000000 4.401768 3.266522 2.124105 3.682139 3.238303 1.022265 4.686887 3.778978 3.977951 3.510188 2.769032 3.041087 3.007361 3.488358 3.464235 2.558535 3.681347 2.073811 4.608279 5.257298 5.517589 4.593674 3.216311 5.005060 3.533824 3.986205 4.229267 3.484922 4.203102 4.167890 3.289623 3.374523 4.488217 5.254140 4.317971 5.353321 0.000000 6.069362 4.774547 3.621144 4.905347 2.617255 1.018784 6.305097 5.224638 5.721677 5.075578 3.910139 3.998535 3.614498 3.801160 3.399916 3.397288 3.499229 2.079684 5.563631 6.929399 7.038661 5.850030 4.531904 6.742692 5.299739 5.451529 5.662261 4.099790 4.384894 3.765407 4.026415 4.076884 3.924321 6.376681 5.042113 6.134426 1.771340 0.000000 C13H19NO5 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 0 250.14279999999985 AuxInfo=1/0/N:19,17,15,14,13,9,10,7,8,16,12,11,18,6,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,15.1/rA:38OOOOO1NCCCCC3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1;s3s9;s2;s4s11;s11;s12;s13;s3;s14s15;s5s6s16;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s16;s17;s19;s19;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611404 0.3002271 0.2248817 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= 11628 NPrTT= 59109 LenC2= 10554 LenP2D= 33575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.132148061714 -936.076928736245 0.055219325468 -936.324192632373 -0.247263896128 -936.195584137293 0.128608495080 -936.404363845275 -0.208779707982 -936.437963567022 -0.033599721747 -936.438948180392 -0.000984613370 -936.439130152146 -0.000181971754 -936.439158112722 -0.000027960576 -936.439161795752 -0.000003683030 -936.439121767524 0.000040028228 -936.439122246207 -0.000000478683 -936.439122133771 0.000000112435 -936.439122348605 -0.000000214833 -936.439122370422 -0.000000021817 -936.439122370759 -0.000000000337 -936.439122370836 -0.000000000076 -936.439122370847 -0.000000000011 -936.439122371 18 9.320426126065e+02 -5.217797735105e+03 1.835476435156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790210. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.47D+02 8.05D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.19D+02 2.35D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.60D-01 6.52D-02. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.53D-04 1.39D-03. 69 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.99D-08 1.53D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.45D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 4.99D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.993 25.436 164.769 -1.748 -8.347 162.660 268.553 54.949 288.761 -0.712 -29.216 296.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3203.600S 2017-05-16T08:27:22.000+02:00 -18.79920 -18.79606 -18.77106 -18.75926 -18.71928 -14.00417 -9.99319 -9.97191 -9.97118 -9.95833 -9.95648 -9.95115 -9.94902 -9.94884 -9.93890 -9.91451 -9.91382 -9.91091 -9.91039 -0.98355 -0.96641 -0.94655 -0.92861 -0.92219 -0.81336 -0.78095 -0.71737 -0.69629 -0.68715 -0.66804 -0.63875 -0.63141 -0.58379 -0.55052 -0.54204 -0.53324 -0.52488 -0.49732 -0.47908 -0.46807 -0.45959 -0.45003 -0.44161 -0.42953 -0.42237 -0.41884 -0.41295 -0.40352 -0.40128 -0.38797 -0.38749 -0.37889 -0.36291 -0.35919 -0.35101 -0.34286 -0.33718 -0.32971 -0.32734 -0.31647 -0.29503 -0.28632 -0.28446 -0.28201 -0.27927 -0.25794 -0.22433 -0.21822 -0.20869 -0.20281 -0.19109 -0.18622 -0.03868 -0.03264 -0.00758 0.02186 0.04568 0.05568 0.06277 0.08000 0.08467 0.09031 0.09488 0.09679 0.10122 0.10479 0.11251 0.11749 0.12539 0.13132 0.14143 0.14634 0.15404 0.16037 0.16212 0.16312 0.16744 0.17372 0.17960 0.18485 0.18955 0.19219 0.19392 0.19872 0.20793 0.22038 0.22966 0.23135 0.23691 0.24813 0.25082 0.25825 0.26701 0.27406 0.28833 0.29310 0.29692 0.30130 0.31549 0.31723 0.32371 0.32841 0.33334 0.33991 0.34897 0.35466 0.36134 0.36184 0.36818 0.37176 0.37772 0.38899 0.39379 0.40198 0.40636 0.41137 0.42047 0.43065 0.43733 0.44312 0.45526 0.46217 0.48886 0.49907 0.50408 0.51165 0.53279 0.55293 0.57855 0.59624 0.60379 0.61389 0.62059 0.63049 0.65008 0.66674 0.69851 0.73238 0.75310 0.76111 0.77947 0.79285 0.80499 0.81664 0.84086 0.84855 0.85802 0.86892 0.88055 0.88815 0.89735 0.90458 0.91261 0.93105 0.94255 0.96768 0.97319 0.98140 0.99490 1.01249 1.02596 1.03769 1.04358 1.05671 1.06224 1.07137 1.08844 1.09675 1.10818 1.11302 1.12726 1.15234 1.16585 1.17524 1.20446 1.23327 1.26145 1.29457 1.30540 1.33354 1.34917 1.39088 1.42927 1.48347 1.68245 1.74320 1.76576 1.79349 1.82078 22.27902 22.41214 22.47976 22.50286 22.50977 22.53439 22.56080 22.57854 22.59699 22.62316 22.65347 22.67005 22.76747 31.47213 41.51768 41.53543 41.55527 41.56374 41.57040 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 O O O O O N 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 -0.275974 -0.274286 -0.314409 -0.253038 -0.274605 -0.607634 -0.327004 -0.261868 -0.293255 -0.225868 0.254851 0.190764 -0.331236 -0.338555 -0.262085 -0.303639 -0.258596 0.149434 -0.538489 0.206675 0.215083 0.204258 0.236650 0.192843 0.266327 0.185550 0.210912 0.254349 0.245578 0.231175 0.219274 0.234416 0.228929 0.245460 0.223352 0.222488 0.389825 0.332348 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 O O O O O N C C C C C C C C C C C C C -0.275974 -0.274286 -0.314409 -0.253038 -0.274605 0.114539 0.094754 0.179041 0.165915 0.170594 0.254851 0.190764 -0.076887 -0.092977 -0.030910 0.150052 -0.029667 0.149434 0.152811 0.00000 1.02990900e+00 -1.47976415e+00 6.29044919e-01 1.64992906e+02 2.54358170e+01 1.64769058e+02 -1.74777542e+00 -8.34714860e+00 1.62660281e+02 -11.1002 -0.0007 -0.0006 -0.0003 2.5102 3.0906 8.3001 29.9976 32.5353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1582 29.8876 32.5175 37.2965 46.8006 65.3629 95.2300 101.7922 111.1706 115.4690 138.1201 171.4715 186.6555 229.4188 238.4915 263.4188 287.6324 303.3706 315.9019 322.7037 339.3827 416.4399 456.3666 460.4835 495.5500 513.8505 518.4491 540.2947 557.1145 562.3086 594.1114 653.1010 675.0514 722.5243 732.6068 745.8260 757.5463 783.6141 831.0210 838.0960 870.5772 894.9743 902.5698 919.0766 959.2399 982.8526 988.4626 1000.1452 1011.6217 1027.8716 1045.3362 1057.1348 1061.5587 1071.0766 1099.9715 1110.5904 1114.6240 1124.6052 1150.2297 1172.2099 1189.8949 1198.3477 1204.6822 1219.5312 1243.8461 1256.6735 1274.5694 1278.9357 1316.9334 1354.7726 1358.7928 1366.4441 1377.2108 1395.4604 1398.1959 1426.2176 1440.6787 1444.5155 1447.4085 1448.8171 1463.3434 1465.9016 1468.5124 1470.6654 1494.4893 1569.2627 1592.6504 1597.8307 1649.1061 2932.2565 2949.1707 2954.1828 2959.2838 2965.1052 2973.7805 2996.6522 3006.9601 3034.7738 3047.4100 3059.1619 3065.6520 3126.8260 3136.0432 3151.4626 3165.0826 3175.2699 3496.1718 3659.1818 4.7740 4.9846 4.9855 5.1377 5.8779 5.1438 3.8116 4.3947 3.3137 2.9492 3.4975 3.1521 3.4254 3.1021 1.4476 3.7555 2.4262 3.3566 3.1308 2.6469 4.0157 4.1776 3.2980 4.0243 4.0203 2.3428 1.9482 3.0354 4.1440 4.3494 5.0759 1.5611 1.1101 3.8027 4.3933 1.2835 2.9864 4.7019 1.4704 2.8427 3.1616 2.9896 1.4156 2.6086 1.2895 8.4625 1.9630 3.6100 2.0368 2.9429 2.0993 2.4061 2.0955 3.8631 2.8851 1.2614 2.0389 2.7022 1.4495 1.0636 1.0757 2.1606 1.2162 1.1267 3.0516 1.1406 1.3644 1.2445 1.2448 1.2274 2.8361 1.4437 1.3283 5.9228 1.5743 1.5822 1.4341 1.0996 1.0929 1.1383 1.0871 1.0532 1.0929 1.0874 2.3692 1.3178 6.0226 7.3818 6.1411 1.0573 1.0573 1.0579 1.0332 1.0632 1.0655 1.1030 1.1035 1.1034 1.1040 1.1000 1.0995 1.0993 1.0852 1.0900 1.0931 1.0994 1.0464 1.1028 0.0002 0.0026 0.0031 0.0042 0.0076 0.0129 0.0204 0.0268 0.0241 0.0232 0.0393 0.0546 0.0703 0.0962 0.0485 0.1535 0.1183 0.1820 0.1841 0.1624 0.2725 0.4269 0.4047 0.5028 0.5817 0.3645 0.3085 0.5221 0.7578 0.8103 1.0556 0.3923 0.2981 1.1696 1.3893 0.4207 1.0097 1.7011 0.5983 1.1764 1.4118 1.4109 0.6794 1.2983 0.6991 4.8164 1.1301 2.1276 1.2281 1.8319 1.3515 1.5843 1.3913 2.6112 2.0567 0.9166 1.4925 2.0136 1.1299 0.8611 0.8973 1.8281 1.0399 0.9872 2.7817 1.0613 1.3060 1.1994 1.2720 1.3273 3.0852 1.5882 1.4844 6.7953 1.8134 1.8962 1.7537 1.3518 1.3490 1.4078 1.3716 1.3335 1.3887 1.3857 3.1177 1.9120 9.0007 11.1039 9.8399 5.3562 5.4181 5.4396 5.3311 5.5072 5.5515 5.8359 5.8789 5.9876 6.0406 6.0654 6.0881 6.3322 6.2882 6.3780 6.4521 6.5307 7.5357 8.7000 0.8785 0.3332 0.0807 2.3236 0.7055 4.0523 13.3422 1.8990 3.4851 10.8315 6.2085 2.1049 2.5794 0.8852 0.3120 2.1031 4.4901 0.4296 0.5159 10.4848 2.4646 27.3754 3.1714 1.3188 0.1377 8.9184 10.5020 5.3479 2.1266 2.7305 7.8237 134.2703 24.1370 5.4209 16.6888 105.0381 21.1411 0.2039 0.7890 7.2096 0.7624 28.9372 3.4293 47.2029 0.2231 39.9285 3.5955 53.0270 5.7333 13.6704 18.2878 25.6519 44.8010 84.1694 32.1228 0.3073 96.3484 39.0397 12.2980 1.4168 4.4395 89.7579 29.6438 2.5408 167.9019 15.0136 23.8424 6.9543 20.9948 10.8551 61.5413 7.6917 15.1477 0.2089 16.7875 11.8923 35.0420 9.1078 12.2372 20.5993 19.4703 14.5642 2.0147 51.2123 101.7945 128.2935 52.0262 11.5326 421.0872 31.7081 49.8805 49.1088 54.9038 101.8373 68.8654 56.2862 17.3323 38.3380 48.0527 5.2937 31.6744 20.2675 0.1550 16.1844 22.0686 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