Gaussian 09 GINC-KIMIK2131 CBGUSER 000052300 EM64L-G09RevD.01 18-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 326.10599999999977 0 1 AuxInfo=1/0/N:12,11,8,18,21,17,15,19,13,20,6,5,14,7,10,16,9,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,19.2/rA:43BrNNN2CCCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s2s4;s7;s3;s8;s9;s10;s10;s1s14;s15;s13;s16s17;s4;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22826.inp" -scrdir="/scratch/" chk=000052300.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 000052300 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 79 14 14 14 12 12 12 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 78.9183361 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 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 3 2 2 2 0 0 0 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 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 16 5 7 9 6 8 11 9 20 6 22 23 24 25 10 26 27 12 28 29 13 14 15 30 31 32 33 34 35 18 36 16 37 17 38 19 19 39 21 40 41 21 42 43 1.89 1.4375 1.4667 1.4051 1.4624 1.4625 1.4624 1.3576 1.352 1.5217 1.0972 1.0937 1.0989 1.0959 1.5056 1.0991 1.0983 1.5147 1.0975 1.0972 1.391 1.3878 1.3877 1.0939 1.0942 1.0964 1.0954 1.0944 1.0961 1.3906 1.0824 1.3948 1.0868 1.3948 1.0846 1.3949 1.3949 1.0862 1.3905 1.0858 1.087 1.3856 1.0849 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 9 2 2 2 6 6 22 3 3 3 5 5 24 2 2 2 10 10 26 3 3 3 12 12 28 2 2 4 7 7 14 3 3 3 30 30 31 8 8 8 33 33 34 9 9 18 10 10 16 10 10 17 1 1 14 15 15 19 13 13 21 16 16 17 4 4 21 18 18 20 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 9 9 8 11 11 20 6 22 23 22 23 23 5 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 4 13 13 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 16 37 37 17 38 38 14 19 19 19 39 39 21 40 40 17 41 41 21 42 42 20 43 43 118.7827 121.6421 119.5723 110.4553 110.4527 110.4554 116.798 111.2291 112.5771 106.6994 112.5091 109.7336 103.6283 110.3365 111.0812 109.1891 109.9077 110.094 106.147 111.8818 109.7026 111.6611 109.1287 110.4382 103.6929 111.4858 111.7493 109.0073 109.6226 107.6697 107.1235 119.1566 117.6585 123.1849 119.5058 119.4708 121.0235 112.2824 112.3526 112.3607 102.5627 108.7593 107.985 111.8759 112.642 109.4564 109.007 107.1941 106.3778 118.3321 125.0557 116.6121 119.4909 120.3809 120.1273 119.4921 121.7541 118.7379 120.0312 119.9726 119.9961 119.997 120.0066 119.9957 119.7361 120.1991 120.0648 120.0005 120.9301 119.0693 124.0416 115.1533 120.8051 117.9073 121.0094 121.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 20 20 9 9 2 2 2 22 22 22 23 23 23 2 2 26 26 27 27 3 3 3 28 28 28 29 29 29 2 2 4 4 7 7 15 15 7 7 14 14 9 9 36 36 10 10 37 37 10 10 38 38 1 1 14 14 15 15 39 39 13 13 40 40 4 4 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 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 18 18 18 18 20 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 9 9 20 20 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 6 22 23 6 22 23 10 26 27 10 26 27 4 13 4 13 5 24 25 5 24 25 12 28 29 12 28 29 30 31 32 30 31 32 2 13 21 42 3 24 25 3 24 25 3 24 25 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 18 36 18 36 16 37 16 37 17 38 17 38 21 40 21 40 1 19 1 19 19 39 19 39 17 41 17 41 16 41 16 41 20 43 20 43 18 43 18 43 97.5027 -135.1745 -22.1483 -81.8771 45.4457 158.4719 92.0805 -29.1791 -143.558 -88.5265 150.2138 35.8349 179.4223 -0.6262 0.0473 179.9988 -175.8955 61.9594 -54.768 61.6114 -60.5338 -177.2611 177.5035 -59.4309 58.779 -60.0049 63.0606 -178.7294 -66.011 178.9865 56.9706 171.4958 56.4934 -65.5225 179.9458 -0.0029 -0.0035 -179.9761 178.7867 -58.3794 58.1997 51.427 174.2609 -69.16 -63.3834 59.4506 176.0297 -89.958 89.9895 31.6327 -148.4198 145.0009 -35.0516 -46.9901 76.222 -165.6545 -171.2612 -48.0491 70.0744 72.5303 -164.2576 -46.1341 -179.9483 0.0433 0.0011 179.9927 179.9503 -0.3997 0.0037 179.6536 -179.9592 1.5137 -0.0125 -178.5396 0.0069 179.9967 -179.9854 0.0044 179.9046 -0.0043 0.2538 -179.6552 0.0221 -179.6703 178.5937 -1.0987 -179.8951 0.0012 0.0139 179.9102 -0.0229 -179.921 179.6695 -0.2287 -0.0127 179.9888 179.9976 -0.001 0.0112 -179.9902 179.9824 -0.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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= 14365 NPrTT= 71745 LenC2= 12695 LenP2D= 39773. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 7.73D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00156 0.00314 0.00754 0.00793 0.00849 0.00921 0.01114 0.01172 0.01637 0.01727 0.02052 0.02144 0.02158 0.02161 0.02167 0.02170 0.02182 0.02208 0.02214 0.02217 0.02235 0.02240 0.02249 0.02290 0.02319 0.02461 0.02578 0.04264 0.04437 0.04559 0.05296 0.05530 0.05583 0.05664 0.05677 0.05793 0.06410 0.07134 0.07468 0.09308 0.09570 0.09632 0.10081 0.12721 0.12958 0.12983 0.13277 0.15169 0.15960 0.15977 0.15998 0.16000 0.16000 0.16001 0.16004 0.16017 0.16025 0.16038 0.16042 0.16070 0.16426 0.17946 0.18815 0.19447 0.21807 0.22006 0.22039 0.22110 0.22221 0.22636 0.23486 0.24135 0.24682 0.25000 0.25140 0.25516 0.25976 0.26176 0.30381 0.31088 0.32292 0.33533 0.33833 0.33839 0.34000 0.34009 0.34035 0.34106 0.34164 0.34187 0.34209 0.34306 0.34391 0.34483 0.34686 0.34998 0.35191 0.35250 0.35274 0.35335 0.35388 0.35453 0.35640 0.35753 0.36876 0.37994 0.39044 0.39084 0.41937 0.42423 0.42969 0.44225 0.45043 0.45922 0.46276 0.47040 0.47327 0.47671 0.49006 0.51008 0.53497 0.54312 RFO step: Lambda=-1.27709602D-08. 1 2 3 0.00218411 0.00000252 0.00000000 0.00000146 0.00000000 0.00000000 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 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 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 D102 3.72412 2.78177 2.79502 2.63677 2.80050 2.81331 2.79664 2.60174 2.56967 2.93238 2.08756 2.08720 2.11876 2.08952 2.88503 2.09399 2.08648 2.91008 2.11991 2.09128 2.71204 2.67765 2.68138 2.08431 2.08283 2.11722 2.08698 2.08697 2.08889 2.65547 2.06509 2.66433 2.07008 2.66458 2.06964 2.66000 2.67774 2.07014 2.67954 2.07083 2.06662 2.66613 2.07271 2.06598 2.05143 2.12699 2.10395 1.95421 1.96020 1.96424 2.07363 1.96651 1.93522 1.87300 1.89853 1.93059 1.85697 1.95632 1.96164 1.88718 1.90389 1.88872 1.86228 1.97508 1.90756 1.85311 1.91428 1.91767 1.89382 1.97818 1.94447 1.86921 1.90849 1.89603 1.86292 2.03664 2.13387 2.11267 2.10130 2.10083 2.08099 1.92675 1.92263 1.96614 1.86930 1.88724 1.88866 1.92251 1.96227 1.91915 1.89094 1.89372 1.87336 2.07250 2.11837 2.09231 2.08513 2.09776 2.10029 2.10088 2.07888 2.10341 2.07461 2.07987 2.12868 2.10787 2.09747 2.07784 2.09876 2.08397 2.10044 2.06281 2.10970 2.11067 2.16206 2.01242 2.10869 2.04669 2.12720 2.10930 1.63144 -2.51913 -0.49786 -1.46698 0.66565 2.68691 1.23590 -0.90283 -2.94233 -1.94828 2.19618 0.15668 -3.09979 0.03563 0.08626 -3.06150 -2.77471 1.35667 -0.69431 1.27862 -0.87318 -2.92416 2.92436 -1.19752 0.83361 -1.13113 1.03018 3.06131 -0.97785 -3.03875 1.13384 3.08081 1.01991 -1.09068 3.13454 -0.00096 -0.00860 3.13784 3.05918 -1.04004 0.97968 0.90601 3.08998 -1.17350 -1.12758 1.05639 3.07611 -2.14810 1.00533 -0.01312 3.14031 2.06721 -1.06254 -0.91238 1.19842 -2.99861 -3.09322 -0.98242 1.10374 1.16300 -3.00939 -0.92323 -3.12488 0.02066 0.01027 -3.12737 -3.12766 0.01094 0.00223 3.14083 3.12694 -0.00840 -0.00295 -3.13829 -0.01038 3.13819 3.12733 -0.00729 -3.13491 -0.00076 0.00967 -3.13936 0.00219 -3.13515 3.13744 0.00010 3.13410 -0.00689 -0.00004 -3.14102 -0.00067 3.14031 3.13671 -0.00549 0.00161 -3.13760 3.13616 -0.00305 0.00829 -3.13565 -3.13840 0.00084 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00002 -0.00011 0.00000 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00003 0.00002 0.00013 -0.00006 -0.00004 -0.00005 0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00028 0.00021 0.00025 0.00046 0.00039 0.00043 -0.00038 -0.00044 -0.00047 -0.00056 -0.00062 -0.00065 -0.00026 -0.00010 -0.00007 0.00008 -0.00018 -0.00021 -0.00022 -0.00013 -0.00017 -0.00018 0.00020 0.00026 0.00022 0.00014 0.00020 0.00016 0.00010 0.00007 0.00007 0.00022 0.00019 0.00019 0.00001 -0.00015 0.00012 -0.00002 -0.00048 -0.00046 -0.00043 -0.00044 -0.00043 -0.00039 -0.00046 -0.00044 -0.00040 -0.00145 -0.00129 -0.00130 -0.00114 -0.00136 -0.00120 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00011 0.00017 0.00019 0.00020 0.00003 0.00004 -0.00016 -0.00025 0.00000 -0.00009 -0.00004 0.00000 -0.00010 -0.00006 0.00003 -0.00004 0.00001 -0.00006 -0.00001 -0.00003 0.00007 0.00006 -0.00005 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00005 -0.00007 0.00010 0.00008 -0.00016 -0.00008 -0.00011 0.00009 0.00007 -0.00004 0.00002 -0.00007 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00001 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00006 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00014 -0.00010 -0.00004 -0.00012 -0.00001 0.00001 0.00004 0.00006 0.00002 0.00004 -0.00018 0.00003 0.00003 0.00000 -0.00003 -0.00005 0.00009 -0.00005 0.00004 0.00005 0.00021 -0.00009 -0.00001 -0.00003 -0.00013 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00009 -0.00004 -0.00005 -0.00001 0.00008 -0.00007 0.00003 0.00008 -0.00010 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00006 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00057 0.00040 0.00047 0.00056 0.00039 0.00046 -0.00105 -0.00121 -0.00112 -0.00103 -0.00120 -0.00111 -0.00015 -0.00001 -0.00017 -0.00003 -0.00039 -0.00049 -0.00048 -0.00029 -0.00039 -0.00038 0.00049 0.00049 0.00047 0.00038 0.00038 0.00036 0.00011 0.00011 0.00013 0.00028 0.00028 0.00030 0.00002 -0.00012 0.00013 0.00002 -0.00120 -0.00117 -0.00110 -0.00114 -0.00111 -0.00104 -0.00109 -0.00106 -0.00099 -0.00202 -0.00182 -0.00173 -0.00153 -0.00191 -0.00171 0.00031 0.00032 0.00034 0.00028 0.00029 0.00031 0.00033 0.00034 0.00036 -0.00008 -0.00005 0.00006 0.00009 0.00026 0.00031 0.00006 0.00012 -0.00020 -0.00026 0.00000 -0.00006 -0.00001 0.00002 -0.00004 -0.00001 -0.00005 -0.00008 -0.00011 -0.00014 -0.00005 -0.00006 0.00002 0.00000 0.00001 0.00001 0.00004 0.00004 0.00003 0.00002 0.00005 0.00004 0.00001 0.00007 -0.00002 0.00004 -0.00007 -0.00013 0.00004 -0.00002 3.72396 2.78169 2.79491 2.63686 2.80057 2.81328 2.79666 2.60167 2.56967 2.93240 2.08759 2.08720 2.11876 2.08953 2.88503 2.09403 2.08652 2.91011 2.11995 2.09129 2.71204 2.67760 2.68141 2.08431 2.08284 2.11723 2.08699 2.08698 2.08889 2.65550 2.06510 2.66438 2.07010 2.66458 2.06964 2.66001 2.67774 2.07015 2.67955 2.07083 2.06663 2.66614 2.07271 2.06599 2.05157 2.12689 2.10391 1.95409 1.96019 1.96425 2.07367 1.96656 1.93525 1.87304 1.89835 1.93062 1.85700 1.95632 1.96161 1.88713 1.90398 1.88867 1.86232 1.97512 1.90777 1.85301 1.91427 1.91765 1.89369 1.97820 1.94450 1.86922 1.90846 1.89603 1.86289 2.03666 2.13382 2.11268 2.10131 2.10084 2.08097 1.92672 1.92262 1.96615 1.86932 1.88726 1.88865 1.92250 1.96226 1.91913 1.89096 1.89372 1.87338 2.07247 2.11842 2.09229 2.08522 2.09773 2.10023 2.10086 2.07896 2.10334 2.07464 2.07995 2.12857 2.10788 2.09749 2.07781 2.09876 2.08396 2.10044 2.06286 2.10971 2.11061 2.16202 2.01243 2.10872 2.04669 2.12719 2.10929 1.63201 -2.51872 -0.49739 -1.46641 0.66604 2.68737 1.23485 -0.90404 -2.94345 -1.94931 2.19498 0.15557 -3.09994 0.03562 0.08609 -3.06153 -2.77510 1.35618 -0.69479 1.27833 -0.87357 -2.92454 2.92485 -1.19703 0.83408 -1.13075 1.03056 3.06167 -0.97774 -3.03864 1.13397 3.08109 1.02019 -1.09039 3.13455 -0.00108 -0.00847 3.13786 3.05798 -1.04121 0.97858 0.90487 3.08887 -1.17454 -1.12867 1.05533 3.07511 -2.15012 1.00351 -0.01484 3.13878 2.06530 -1.06426 -0.91207 1.19874 -2.99827 -3.09294 -0.98213 1.10405 1.16333 -3.00905 -0.92287 -3.12496 0.02060 0.01034 -3.12728 -3.12740 0.01125 0.00229 3.14095 3.12675 -0.00866 -0.00295 -3.13835 -0.01039 3.13821 3.12729 -0.00730 -3.13497 -0.00084 0.00957 -3.13949 0.00214 -3.13521 3.13746 0.00010 3.13410 -0.00687 0.00000 -3.14098 -0.00065 3.14033 3.13676 -0.00545 0.00162 -3.13754 3.13614 -0.00302 0.00822 -3.13578 -3.13836 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.011546 0.002184 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.961956e-08 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 16 5 7 9 6 8 11 9 20 6 22 23 24 25 10 26 27 12 28 29 13 14 15 30 31 32 33 34 35 18 36 16 37 17 38 19 19 39 21 40 41 21 42 43 1.9707 1.4721 1.4791 1.3953 1.482 1.4887 1.4799 1.3768 1.3598 1.5517 1.1047 1.1045 1.1212 1.1057 1.5267 1.1081 1.1041 1.5399 1.1218 1.1067 1.4351 1.417 1.4189 1.103 1.1022 1.1204 1.1044 1.1044 1.1054 1.4052 1.0928 1.4099 1.0954 1.41 1.0952 1.4076 1.417 1.0955 1.418 1.0958 1.0936 1.4109 1.0968 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 9 2 2 2 6 6 22 3 3 3 5 5 24 2 2 2 10 10 26 3 3 3 12 12 28 2 2 4 7 7 14 3 3 3 30 30 31 8 8 8 33 33 34 9 9 18 10 10 16 10 10 17 1 1 14 15 15 19 13 13 21 16 16 17 4 4 21 18 18 20 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 9 9 8 11 11 20 6 22 23 22 23 23 5 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 4 13 13 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 16 37 37 17 38 38 14 19 19 19 39 39 21 40 40 17 41 41 21 42 42 20 43 43 117.5383 121.8677 120.5472 111.9682 112.3113 112.5426 118.81 112.6724 110.8801 107.3152 108.7779 110.6148 106.3964 112.0888 112.3934 108.1274 109.085 108.2158 106.7007 113.1637 109.2949 106.1751 109.6804 109.8747 108.5077 113.3412 111.41 107.098 109.3484 108.6345 106.7374 116.6906 122.2615 121.0469 120.3956 120.3688 119.2322 110.3945 110.1585 112.6515 107.1031 108.1309 108.2124 110.1518 112.4295 109.9591 108.3429 108.5023 107.3355 118.7453 121.3738 119.8805 119.4694 120.1929 120.3375 120.3715 119.1109 120.5166 118.8665 119.168 121.9641 120.7721 120.176 119.0515 120.2498 119.4027 120.3462 118.1905 120.8769 120.9326 123.8769 115.3034 120.8191 117.2666 121.8794 120.8538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 7 7 7 9 9 9 5 5 5 9 9 9 5 5 7 7 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 20 20 9 9 2 2 2 22 22 22 23 23 23 2 2 26 26 27 27 3 3 3 28 28 28 29 29 29 2 2 4 4 7 7 15 15 7 7 14 14 9 9 36 36 10 10 37 37 10 10 38 38 1 1 14 14 15 15 39 39 13 13 40 40 4 4 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 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 18 18 18 18 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 9 9 20 20 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 6 22 23 6 22 23 10 26 27 10 26 27 4 13 4 13 5 24 25 5 24 25 12 28 29 12 28 29 30 31 32 30 31 32 2 13 21 42 3 24 25 3 24 25 3 24 25 14 15 14 15 14 15 33 34 35 33 34 35 33 34 35 18 36 18 36 16 37 16 37 17 38 17 38 21 40 21 40 1 19 1 19 19 39 19 39 17 41 17 41 16 41 16 41 20 43 20 43 18 43 18 93.4745 -144.3352 -28.5253 -84.0515 38.1388 153.9487 70.8118 -51.7284 -168.5833 -111.628 125.8319 8.9769 -177.6049 2.0414 4.9424 -175.4113 -158.9794 77.7312 -39.7809 73.2595 -50.0298 -167.5419 167.5536 -68.6126 47.7624 -64.8089 59.025 175.4 -56.0265 -174.1075 64.9643 176.5176 58.4366 -62.4916 179.5958 -0.0551 -0.493 179.7848 175.2779 -59.5899 56.1313 51.9103 177.0426 -67.2363 -64.6055 60.5268 176.2479 -123.077 57.601 -0.7515 179.9265 118.4427 -60.8793 -52.2755 68.6642 -171.8074 -177.2282 -56.2885 63.2399 66.6348 -172.4255 -52.8971 -179.0424 1.1836 0.5887 -179.1853 -179.2019 0.6268 0.1278 179.9565 179.1607 -0.4811 -0.1692 -179.811 -0.5949 179.8049 179.1826 -0.4176 -179.6173 -0.0434 0.5543 -179.8718 0.1255 -179.6308 179.7622 0.0059 179.5705 -0.3947 -0.0021 -179.9673 -0.0387 179.9265 179.7203 -0.3145 0.0922 -179.7713 179.6886 -0.1749 0.4752 -179.6597 -179.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.10599999999977 AuxInfo=1/0/N:12,11,8,18,21,17,15,19,13,20,6,5,14,7,10,16,9,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,19.2/rA:43BrNNN2CCCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s2s4;s7;s3;s8;s9;s10;s10;s1s14;s15;s13;s16s17;s4;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.975869 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21182 0.79338 1.36400 1.00539 1.31059 0.52798 0.21732 0.50271 0.03001 0.01065 0.02049 1.15908 0.83113 0.80999 0.70404 1.06342 0.95178 1.09288 0.23658 0.01539 0.23248 1.15939 0.83085 0.83645 0.73449 0.91193 0.92107 1.19030 0.03877 0.02923 0.37083 1.15964 0.83040 0.87699 0.74428 1.00818 0.95670 0.99912 0.26018 -0.06759 0.30608 1.17422 0.81412 0.73176 0.66614 0.86599 0.88259 0.92834 0.06988 0.16330 0.18989 1.17429 0.81410 0.73490 0.60993 0.86036 0.89808 0.89907 0.04671 0.18752 0.16457 1.17421 0.81413 0.72643 0.73549 0.85151 0.95367 0.87166 0.09590 0.25257 0.16122 1.17429 0.81421 0.73556 0.58609 0.81456 0.93561 0.90540 0.03938 0.16216 0.15245 1.17434 0.81416 0.77576 0.23298 0.87265 0.84974 0.86020 0.11572 -0.07482 0.15366 1.17436 0.81389 0.76291 0.32148 0.89704 0.91405 0.80073 -0.12795 -0.22171 0.11370 1.17421 0.81431 0.73182 0.70367 0.93972 0.83094 0.94211 0.21728 0.10830 0.21917 1.17420 0.81431 0.72592 0.67584 0.90351 0.90795 0.91983 0.19975 0.19192 0.21870 1.17423 0.81410 0.74993 0.47881 0.88064 0.93803 0.85816 0.20558 0.03242 0.18379 1.17432 0.81393 0.75178 0.52578 0.90452 0.93076 0.81351 0.12927 0.12573 0.18057 1.17434 0.81397 0.75588 0.53828 0.89799 0.94705 0.79447 0.03183 0.21266 0.21566 1.17443 0.81395 0.74590 0.67087 0.94066 0.79858 0.83468 0.08814 -0.04502 0.22268 1.17438 0.81408 0.75729 0.50583 0.92025 0.91460 0.78967 0.11222 0.05541 0.18731 1.17440 0.81406 0.75823 0.51664 0.85383 0.93179 0.83272 0.15069 0.00425 0.18632 1.17435 0.81407 0.75487 0.51105 0.91744 0.90410 0.81308 0.14102 -0.03929 0.20492 1.17439 0.81414 0.76886 0.48122 0.87542 0.88220 0.84532 0.19247 0.14169 0.19538 1.17429 0.81418 0.75084 0.49248 0.86354 0.94121 0.85449 0.06375 0.14115 0.11253 0.51635 0.23300 0.52378 0.23244 0.51908 0.28670 0.52127 0.21585 0.51876 0.25975 0.51152 0.22961 0.52073 0.29674 0.52104 0.25792 0.52025 0.24089 0.51791 0.23117 0.51714 0.29142 0.51143 0.25221 0.51715 0.26301 0.51415 0.26751 0.52007 0.21734 0.51859 0.23899 0.51474 0.19696 0.51969 0.24339 0.52104 0.24125 0.51693 0.23456 0.52326 0.23934 0.51843 0.24763 2.4867 0.6344 -0.5572 2.6261 -129.2198 -131.1517 -137.9224 -9.1878 -0.8342 4.9881 3.5448 1.6130 -5.1578 -9.1878 -0.8342 4.9881 50.4370 182.5748 -28.8061 47.6201 72.3442 -6.6342 24.7936 47.1329 0.6419 13.7923 -6998.7638 -4598.2477 -576.2236 -422.1841 -2.5950 -378.4264 135.1403 118.9283 114.0696 -2079.5631 -1364.2399 -918.2940 50.3042 80.1902 -81.8121 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 0 326.10599999999977 AuxInfo=1/0/N:12,11,8,18,21,17,15,19,13,20,6,5,14,7,10,16,9,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,19.2/rA:43BrNNN2CCCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s2s4;s7;s3;s8;s9;s10;s10;s1s14;s15;s13;s16s17;s4;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468009 0.000000 7.735205 3.822532 0.000000 7.972279 2.359708 5.892616 0.000000 6.431772 1.472052 2.516677 3.733386 0.000000 7.280039 2.517112 1.481963 4.523163 1.551750 0.000000 5.470496 1.479063 4.708824 2.767917 2.523457 3.403295 0.000000 9.057476 4.939841 1.488740 6.749118 3.815334 2.462366 5.847800 0.000000 7.694110 1.395321 4.601183 1.376783 2.506531 3.313790 2.496470 5.500627 0.000000 4.255834 2.508963 5.420357 3.727275 3.176196 4.366263 1.526695 6.743707 3.526293 0.000000 6.866265 4.462959 1.479917 6.745226 3.116197 2.460001 5.002857 2.468966 5.522785 5.403234 0.000000 9.916044 6.244956 2.530702 8.093670 4.979488 3.837055 7.204393 1.539946 6.787230 7.947737 3.054676 0.000000 8.822795 2.478785 4.487628 2.448116 2.939121 3.475967 3.829276 5.179769 1.435150 4.783776 5.657546 6.304039 0.000000 2.924778 3.624918 5.734224 5.085252 3.909806 4.891651 2.554919 7.069190 4.815511 1.416951 5.349227 8.189920 6.024817 0.000000 4.774184 3.090202 6.244130 3.737706 3.829767 5.246517 2.556270 7.611564 3.706413 1.418925 6.327485 8.731605 4.842771 2.446385 0.000000 1.970718 4.800318 6.770709 6.131559 4.990532 6.088715 3.845148 8.168932 5.913125 2.441558 6.230719 9.158568 7.067025 1.409901 2.803519 0.000000 4.248000 4.421205 7.208368 5.086906 4.935093 6.379770 3.853687 8.642258 5.065846 2.454526 7.085550 9.645290 6.105745 2.823885 1.410033 2.423583 0.000000 10.032293 3.737964 5.762470 2.821517 4.342763 4.796161 4.938160 6.275489 2.444176 5.882008 7.005974 7.331925 1.405212 7.204564 5.755858 8.205117 6.984738 0.000000 2.927292 5.150289 7.458987 6.161910 5.449158 6.762687 4.379052 8.909851 6.045644 2.852428 7.056463 9.856284 7.129730 2.463823 2.457753 1.407610 1.417000 8.138291 0.000000 9.259028 3.607463 6.855943 1.359810 4.860111 5.544879 4.126026 7.566375 2.355638 5.023683 7.853599 8.861836 2.772509 6.402413 4.835208 7.382108 6.091561 2.415391 7.279069 0.000000 10.252899 4.204088 6.865512 2.445071 5.168820 5.721555 5.082544 7.423127 2.809953 6.006411 8.031444 8.587722 2.448013 7.391667 5.774655 8.367574 6.998989 1.417953 8.226518 1.410855 0.000000 7.047852 2.132238 2.698511 4.023439 1.104688 2.175285 3.389002 3.955685 2.705241 3.841553 3.441614 4.890367 2.672201 4.653172 4.151920 5.554083 5.151706 4.013868 5.793654 4.962317 5.021695 0.000000 5.430991 2.086782 2.824236 4.412974 1.104496 2.198798 2.564200 4.264764 3.346624 2.737190 2.862085 5.303408 3.953502 3.142174 3.501025 4.114810 4.399570 5.341826 4.676335 5.637659 6.085398 1.768922 0.000000 6.918802 2.773029 2.172395 4.711445 2.191518 1.121197 3.185410 2.907546 3.719445 4.242583 2.689083 4.358675 4.186105 4.584407 5.351435 5.874981 6.490692 5.463814 6.732227 5.820905 6.200008 3.098524 2.537083 0.000000 8.243811 2.726416 2.106778 4.234078 2.168703 1.105726 3.807006 2.541417 3.047910 4.972997 3.389719 3.958171 2.911314 5.695499 5.738676 6.935103 6.974958 4.079097 7.518969 5.051903 5.050195 2.534351 3.092863 1.786686 0.000000 5.342364 2.120989 4.420832 3.607622 2.736077 3.158705 1.108089 5.456480 3.245625 2.167512 4.568751 6.851847 4.461328 2.622946 3.462926 4.029560 4.621781 5.627805 4.866904 4.933308 5.848358 3.784128 2.664107 2.597431 3.679670 0.000000 6.123020 2.077634 5.583596 2.206341 3.410120 4.180925 1.104118 6.600205 2.506042 2.167025 6.009130 8.017883 3.932610 3.261885 2.863739 4.461162 4.188482 4.792777 4.859529 3.482738 4.635781 4.181892 3.623831 3.925051 4.352441 1.795459 0.000000 9.065566 5.297216 2.166585 7.081965 4.314310 2.819247 5.984341 1.121808 5.941843 6.953445 2.751147 2.185082 5.805364 7.156774 7.975292 8.316359 9.027766 6.900236 9.196982 7.948543 7.929506 4.693891 4.678302 2.822694 2.944544 5.403972 6.695098 0.000000 9.681375 4.828198 2.099952 6.325134 3.904516 2.581289 5.885238 1.106655 5.111322 6.929911 3.397156 2.164533 4.592996 7.453251 7.708443 8.614438 8.838020 5.531214 9.265073 6.981839 6.697683 3.947308 4.601022 3.151306 2.172228 5.607738 6.499736 1.788346 0.000000 5.940516 4.089532 2.131748 6.440401 2.760906 2.693360 4.513724 3.424399 5.263925 4.639244 1.102970 4.024024 5.550513 4.510846 5.487477 5.267051 6.122177 6.939142 6.037861 7.614300 7.893643 3.080290 2.168411 2.949304 3.740854 4.203369 5.586946 3.775832 4.220483 0.000000 7.495074 5.452160 2.128194 7.718158 4.039652 3.411768 6.059038 2.716442 6.447524 6.366282 1.102185 2.693237 6.430926 6.253843 7.205146 7.003213 7.861155 7.737278 7.781467 8.779328 8.853142 4.149617 3.775148 3.738644 4.219069 5.660150 7.077361 3.088720 3.730997 1.773809 0.000000 6.722766 4.802610 2.173142 7.046026 3.655018 2.805303 5.082460 2.794176 5.935098 5.555013 1.120383 3.514673 6.234416 5.332074 6.658984 6.281348 7.435325 7.581056 7.282728 8.205179 8.503002 4.229958 3.350585 2.569433 3.725301 4.422742 6.046935 2.605197 3.760817 1.800251 1.800546 0.000000 10.058803 6.247073 2.740532 8.049060 4.935425 4.059168 7.339821 2.182406 6.697322 7.985291 3.358106 1.104382 6.066905 8.315362 8.607582 9.201196 9.467487 7.043761 9.757354 8.754012 8.373320 4.604363 5.284696 4.802827 4.149054 7.144566 8.165986 3.105003 2.546251 4.127574 2.911176 4.091413 0.000000 9.625396 6.721314 2.898897 8.739220 5.383744 4.304172 7.531512 2.211079 7.436719 8.140195 2.856419 1.104379 7.098709 8.194334 8.986273 9.078031 9.795993 8.215942 9.851513 9.611991 9.443120 5.377473 5.492400 4.675867 4.656422 7.091668 8.422820 2.530980 3.102085 3.836176 2.202661 3.186805 1.790802 0.000000 10.933717 7.037787 3.470595 8.725178 5.869810 4.617879 8.017479 2.180699 7.459199 8.871518 4.080433 1.105393 6.881011 9.153147 9.674225 10.174541 10.644867 7.780726 10.891030 9.396560 9.033788 5.789545 6.287094 5.067664 4.541121 7.633611 8.756808 2.539440 2.453884 5.089680 3.736527 4.389670 1.793422 1.780181 0.000000 8.880748 2.760033 3.701016 3.439378 2.629286 2.978627 4.229611 4.355097 2.210628 5.111978 4.944187 5.346709 1.092801 6.212898 5.262861 7.233056 6.448380 2.167695 7.361687 3.865231 3.437416 2.111793 3.665805 3.897481 2.430709 4.720196 4.575645 5.116285 3.786266 4.924309 5.604871 5.634705 5.027909 6.161112 5.944132 0.000000 3.017304 3.876296 5.464678 5.499855 4.017079 4.669594 2.765215 6.692644 5.159938 2.183796 4.959049 7.836784 6.351155 1.095441 3.443004 2.178992 3.919288 7.586752 3.451560 6.849510 7.827622 4.912528 3.246456 4.147373 5.527792 2.367671 3.509646 6.623751 7.157212 4.247191 5.887509 4.728700 8.100012 7.769189 8.760848 6.470203 0.000000 5.869356 2.919295 6.368480 2.996037 3.862688 5.294621 2.747339 7.663711 3.112493 2.173681 6.690493 8.803445 4.165642 3.435117 1.095206 3.898705 2.180825 4.900902 3.451394 3.931549 4.822937 4.023426 3.832786 5.528577 5.589152 3.815601 2.803200 8.102606 7.607324 5.941367 7.569289 7.105487 8.615074 9.184335 9.692541 4.725946 4.344171 0.000000 5.098787 5.134595 7.982597 5.496562 5.675735 7.180370 4.732180 9.415357 5.564309 3.447658 7.932887 10.367592 6.482091 3.919346 2.177411 3.415407 1.095473 7.206924 2.171524 6.319523 7.151681 5.725957 5.231349 7.393171 7.700412 5.593806 4.952896 9.879995 9.552001 6.961954 8.657764 8.369221 10.098145 10.560325 11.365117 6.863151 5.014734 2.516816 0.000000 10.920796 4.635963 6.067920 3.917330 5.000604 5.311680 5.927666 6.417242 3.439767 6.847878 7.393393 7.305536 2.165056 8.139948 6.696201 9.116190 7.870838 1.095834 9.025391 3.419454 2.186669 4.507592 6.023279 6.086568 4.513492 6.569799 5.854374 7.128523 5.580989 7.411833 8.009514 8.043157 6.921281 8.259429 7.658931 2.487652 8.508336 5.843113 8.040841 0.000000 3.031966 6.213290 8.366764 7.179331 6.444044 7.763053 5.472643 9.832642 7.080408 3.946024 7.872649 10.698879 8.117424 3.453924 3.451619 2.181132 2.190202 9.094942 1.093606 8.244948 9.173580 6.715802 5.629274 7.752133 8.546442 5.938895 5.932096 10.137147 10.229642 6.817074 8.515360 8.112901 10.562284 10.636660 11.756125 8.324222 4.352375 4.359748 2.511184 9.953551 0.000000 9.603163 4.439750 7.847456 2.080160 5.788666 6.487457 4.670225 8.560604 3.322880 5.472291 8.787947 9.894525 3.868447 6.817847 5.215277 7.737208 6.388857 3.424513 7.581090 1.096829 2.186132 5.965378 6.483479 6.650167 6.026675 5.465566 3.833727 8.875029 7.986526 8.515105 9.747823 9.072502 9.822424 10.626863 10.419605 4.960983 7.286813 4.320379 6.553388 4.350462 8.508051 0.000000 11.268820 5.295954 7.859083 3.424150 6.247049 6.754069 6.131532 8.329164 3.902584 7.026651 9.068628 9.447263 3.449164 8.422783 6.712923 9.364150 7.880970 2.200742 9.154662 2.183538 1.093270 6.050322 7.170301 7.236364 6.020909 6.895892 5.610924 8.841409 7.533769 8.956848 9.863543 9.549086 9.203764 10.348123 9.823502 4.355288 8.878674 5.713995 7.939808 2.549048 10.068989 2.533479 0.000000 0.2602526 0.1214577 0.0867558 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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= 14365 NPrTT= 71745 LenC2= 12620 LenP2D= 39364. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 8.51D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 246 246 246 247 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -837.104224510525 -837.216492469312 -0.112267958787 -837.444030516735 -0.227538047423 -837.443973883405 0.000056633330 -837.464466476379 -0.020492592974 -837.465382940682 -0.000916464302 -837.465437907496 -0.000054966814 -837.465453475096 -0.000015567601 -837.465454480446 -0.000001005350 -837.465454548241 -0.000000067795 -837.465454568532 -0.000000020292 -837.465454569430 -0.000000000897 -837.465454569634 -0.000000000205 -837.465454569637 -0.000000000003 -837.465454570 14 8.256814162841e+02 -5.121769334041e+03 1.868131930936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306881. IVT= 217281 IEndB= 217281 NGot= 4160749568 MDV= 3627831168 LenX= 3627831168 LenY= 3627765702 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.78334750e-01 2.49596842e-01 -2.19202537e-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 35 7 7 7 6 6 6 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 -0.004255084 -0.026106097 0.009419301 -0.015694644 0.026800493 -0.012354659 -0.000615154 -0.001457925 0.004861254 -0.006332006 -0.002524280 -0.006818964 -0.005972260 -0.008303981 0.000150648 0.004730856 0.001495146 0.011031350 0.001603485 -0.004217268 -0.010472411 0.008067057 0.004089524 0.010952520 -0.003309602 -0.038832945 -0.010625601 0.016179657 0.007812697 -0.012493113 -0.002584573 -0.010883205 0.013322018 0.014056587 -0.004617469 -0.001364570 0.021106011 0.017019270 0.022219584 0.001412542 -0.015983054 0.004255841 -0.015312789 0.014307746 -0.001540543 0.001848396 0.013222420 -0.003419789 -0.003622430 0.005775679 0.000235677 0.009948498 -0.001605997 0.009145625 -0.015950997 -0.003635803 0.008234626 -0.011546688 0.000103254 -0.011212291 -0.000223309 0.019768781 0.003596349 0.004799487 0.004168850 0.004458706 -0.002354341 -0.005425058 -0.001461400 -0.005162430 -0.003173713 -0.013973311 0.002531132 0.005626327 0.001815189 0.006405133 -0.005691350 0.001989287 0.000232005 0.008713717 0.003480223 -0.000531064 -0.002847643 -0.014872817 -0.001487105 0.007482208 -0.000181130 -0.006921073 0.003231312 0.001068912 0.007763848 -0.000246444 0.000177191 -0.003271750 -0.005147053 -0.013965744 -0.002593535 0.001207895 0.005295848 -0.000891126 -0.006135876 0.000065826 0.006832775 0.000815511 -0.001761537 0.001626417 -0.008100523 -0.000335917 0.003876785 -0.004432330 -0.001509759 0.006660215 0.004506845 -0.002319309 -0.005221726 0.003256387 0.000973195 0.004755746 0.001291336 0.004558378 -0.004254146 -0.003429463 0.002612197 -0.005233637 0.005261729 -0.003748972 -0.001095163 0.006840351 0.000512094 0.038832945 0.008945167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.489236332523 -837.489252637870 -0.000016305347 -837.489252585995 0.000000051876 -837.489252702916 -0.000000116921 -837.489252726876 -0.000000023960 -837.489252729448 -0.000000002573 -837.489252729497 -0.000000000049 -837.489252729491 0.000000000006 -837.489252729 8 8.243118647035e+02 -5.056295346207e+03 1.836157838805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306881. IVT= 217281 IEndB= 217281 NGot= 4160749568 MDV= 3627831168 LenX= 3627831168 LenY= 3627765702 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= 32640 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -14.025677 -13.993355 -13.988869 -9.974465 -9.963719 -9.933050 -9.932570 -9.932437 -9.925629 -9.923970 -9.922056 -9.920586 -9.920203 -9.918800 -9.918318 -9.912071 -9.910246 -9.908177 -9.901382 -9.885615 -0.892461 -0.842765 -0.833097 -0.799638 -0.749118 -0.725768 -0.709096 -0.699108 -0.679222 -0.671732 -0.660203 -0.629028 -0.613090 -0.575327 -0.563172 -0.554844 -0.543445 -0.519948 -0.515592 -0.481427 -0.467175 -0.453200 -0.438979 -0.433462 -0.426509 -0.424936 -0.412522 -0.404166 -0.399540 -0.389868 -0.384286 -0.381438 -0.377514 -0.363327 -0.359278 -0.356327 -0.346747 -0.345793 -0.338398 -0.334165 -0.327930 -0.321115 -0.321068 -0.314308 -0.310230 -0.301663 -0.298417 -0.274705 -0.265177 -0.253508 -0.249536 -0.237101 -0.218752 -0.202924 -0.176980 -0.165695 -0.053523 -0.050616 -0.048995 -0.046596 -0.026598 0.039779 0.048059 0.055851 0.066090 0.080289 0.083133 0.088660 0.091791 0.098456 0.101416 0.107171 0.110133 0.112199 0.117330 0.119681 0.126789 0.134362 0.135979 0.138828 0.141413 0.145505 0.150885 0.154065 0.157843 0.165173 0.168192 0.175129 0.179892 0.185949 0.191431 0.196134 0.198174 0.204371 0.211405 0.215663 0.220888 0.231025 0.236035 0.239504 0.241625 0.251347 0.256953 0.258603 0.270675 0.271434 0.284701 0.285458 0.289741 0.298985 0.306474 0.312424 0.318477 0.326104 0.329268 0.337396 0.341680 0.347208 0.349632 0.350944 0.357052 0.359309 0.362812 0.369267 0.372941 0.377327 0.382779 0.389247 0.390414 0.393241 0.397949 0.401400 0.403342 0.413542 0.415324 0.420010 0.425966 0.434535 0.440478 0.441663 0.451619 0.458056 0.467066 0.475989 0.483169 0.488587 0.496954 0.504292 0.514794 0.538013 0.547143 0.559550 0.572774 0.585282 0.592898 0.610856 0.615800 0.621235 0.641071 0.649391 0.661498 0.670338 0.693184 0.709414 0.732504 0.751014 0.767155 0.778173 0.801111 0.826787 0.844172 0.855675 0.859956 0.890449 0.902000 0.904717 0.919488 0.929356 0.933416 0.954945 0.961328 0.973759 0.982609 0.994348 1.003386 1.032515 1.036870 1.046246 1.055459 1.066450 1.076586 1.092818 1.103602 1.105400 1.125685 1.138685 1.140890 1.156210 1.170350 1.202100 1.211706 1.234738 1.271971 1.283869 1.304577 1.323126 1.333113 1.365095 1.428766 1.444264 1.480588 1.518191 1.551183 1.586213 7.487456 22.291824 22.338417 22.495956 22.501119 22.518630 22.547562 22.556071 22.569736 22.583596 22.626904 22.634908 22.638306 22.649559 22.669475 22.686764 22.740837 22.771303 31.525499 31.534357 31.590013 22.046303 22.050041 22.045632 15.957305 15.957200 15.957298 15.956024 15.956607 15.955337 15.957904 15.959296 15.955074 15.953863 15.956003 15.955708 15.957381 15.954463 15.954512 15.955451 15.957011 1.810048 1.754149 1.823213 1.373113 0.936972 1.647927 1.530868 1.550850 1.578703 1.466036 1.548618 1.497976 1.540126 1.526232 1.561991 1.439400 1.543761 1.502054 1.417281 1.139699 1.050713 1.247158 1.238849 1.131693 1.281879 1.196507 1.335438 1.138042 1.217058 1.454021 1.239196 1.116672 1.133520 1.226952 1.163364 1.122335 1.165933 1.252415 1.136900 1.138232 1.350980 1.204909 1.348298 1.354998 1.320455 1.267516 1.158839 0.865308 1.248932 0.769316 1.288747 1.188976 1.081970 1.818770 1.646537 1.667072 1.537745 1.450558 1.402847 1.430722 1.622015 0.382114 0.346582 0.402992 1.251448 1.537484 1.325194 1.291896 1.468380 1.314676 1.179848 1.268774 1.344796 1.384808 1.220494 1.098757 1.254474 1.122473 1.202237 1.153904 1.260660 1.175797 1.136891 1.175527 1.380904 1.237251 1.280754 1.405598 1.128673 1.431010 1.312686 1.232577 1.318748 1.444088 1.124423 1.350892 1.296577 1.379950 1.391201 1.286850 1.196190 1.263545 1.334988 1.312635 1.390064 1.680121 1.464887 1.632126 1.298739 1.390717 1.528471 1.375058 1.426622 1.678521 1.774935 1.847947 1.683123 1.435091 1.633849 1.628769 1.882130 1.496012 1.829571 1.767057 1.834675 2.086498 2.049103 1.915149 1.925720 2.089050 1.842383 2.060992 2.040858 1.957063 1.834360 1.849998 1.775744 1.839295 2.050718 1.844404 1.969730 1.354988 2.153959 2.071030 2.229638 1.887585 2.016521 1.852081 1.885764 1.979356 2.067359 2.687973 2.040427 1.932948 2.886805 2.778893 2.709947 2.136413 1.960998 2.521259 2.095964 2.147951 2.105332 2.319869 2.167752 2.256356 2.382245 2.433408 2.300868 2.496252 2.630673 2.813534 2.639409 2.838165 2.884228 2.961009 2.851785 2.867018 2.952279 2.859425 2.854881 3.075992 2.989075 2.805878 2.937319 2.589923 2.953512 2.707490 2.719918 2.885623 2.630259 2.687534 2.729548 2.673811 2.693624 2.629108 2.590342 2.581590 2.770469 2.651555 2.710126 2.698944 2.751397 2.818957 2.828889 2.717484 2.869745 2.900474 3.077319 3.046790 3.187377 3.641850 3.528395 4.136631 3.361750 57.404948 57.406317 57.400618 57.405416 57.402065 57.407483 57.400802 57.410837 57.395713 57.396874 57.388921 57.390992 57.383836 57.392275 57.395745 57.385718 57.382058 80.071476 80.070100 80.070948 8.243118647035D+02 PT5399.700S 2017-05-18T16:41:06.000+02:00 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 Br N N N C C C 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 0.005653 -0.096765 -0.023318 -0.073985 -0.486233 -0.389527 -0.636800 -0.319702 0.225597 0.551513 -0.681518 -0.731923 -0.315699 -0.350163 -0.382134 -0.244881 -0.231044 -0.222937 -0.195602 -0.371079 -0.208455 0.250648 0.243781 0.194220 0.262876 0.221491 0.258873 0.182530 0.221034 0.238857 0.250929 0.191446 0.236358 0.219840 0.218340 0.262585 0.242420 0.288296 0.236924 0.237704 0.248517 0.237394 0.233939 0.00000 -9.93305 -9.93257 -9.93244 -9.92563 -9.92397 -9.92206 -9.92059 -9.92020 -9.91880 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21403 0.78340 1.33782 0.98477 1.33828 0.52912 0.22716 0.53308 0.02709 0.01044 0.02461 1.15912 0.83112 0.80969 0.72472 1.05113 0.94303 1.09493 0.23610 0.03152 0.26411 1.15941 0.83092 0.83173 0.74390 0.89448 0.91895 1.19201 0.05594 0.05187 0.39442 1.15965 0.83041 0.87528 0.74942 1.02784 0.95542 0.96907 0.28061 -0.03963 0.30211 1.17430 0.81413 0.73083 0.66288 0.87391 0.86357 0.90338 0.07277 0.17588 0.15328 1.17436 0.81416 0.73305 0.62307 0.86364 0.88118 0.87879 0.07118 0.16128 0.16362 1.17425 0.81412 0.72587 0.73017 0.83245 0.96714 0.86119 0.10055 0.21900 0.14787 1.17437 0.81425 0.73419 0.60610 0.78781 0.93148 0.89747 0.03415 0.16866 0.14981 1.17440 0.81421 0.77453 0.27004 0.86971 0.84718 0.83609 0.10769 -0.08117 0.14318 1.17443 0.81397 0.76107 0.37589 0.84907 0.88726 0.83665 -0.01438 -0.19542 -0.01724 1.17428 0.81433 0.73263 0.70418 0.93179 0.81391 0.93484 0.20690 0.10462 0.21583 1.17424 0.81435 0.72531 0.68461 0.89548 0.90972 0.90292 0.19076 0.20706 0.19588 1.17430 0.81415 0.74773 0.50532 0.87144 0.92786 0.84147 0.18731 0.03122 0.21637 1.17437 0.81398 0.75109 0.55265 0.86279 0.90195 0.85857 0.16201 0.10071 0.23389 1.17438 0.81404 0.75229 0.56367 0.85432 0.92507 0.83674 0.09685 0.21194 0.13838 1.17455 0.81398 0.75000 0.65933 0.88791 0.75693 0.87384 0.11392 0.01659 0.13463 1.17442 0.81412 0.75660 0.52343 0.86442 0.89138 0.84713 0.11665 0.02664 0.20163 1.17445 0.81411 0.75889 0.52323 0.86374 0.92246 0.80657 0.14701 -0.00726 0.18854 1.17439 0.81411 0.75498 0.53424 0.87809 0.89620 0.83965 0.18045 0.01542 0.12399 1.17444 0.81418 0.76910 0.49346 0.87910 0.87635 0.82305 0.18635 0.14588 0.20193 1.17435 0.81423 0.74964 0.51335 0.86084 0.93377 0.83397 0.05389 0.13784 0.14395 0.51290 0.25158 0.51624 0.24477 0.51096 0.30201 0.51692 0.24521 0.51500 0.26887 0.50074 0.21372 0.51126 0.31263 0.51743 0.27158 0.51550 0.25685 0.51469 0.24870 0.50794 0.30504 0.50830 0.26291 0.51264 0.27151 0.50942 0.27718 0.51572 0.24024 0.51274 0.23403 0.51308 0.22178 0.51482 0.25220 0.51585 0.25299 0.51231 0.23627 0.51733 0.24881 0.51373 0.25765 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 Br N N N C C C 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 -0.009805 -0.145466 -0.073618 -0.110189 -0.424937 -0.364323 -0.572623 -0.298300 0.244143 0.528692 -0.633302 -0.700334 -0.317167 -0.412004 -0.367667 -0.181681 -0.216421 -0.191749 -0.211525 -0.363843 -0.215820 0.235515 0.238982 0.187028 0.237870 0.216127 0.285535 0.176109 0.210986 0.227654 0.236608 0.187021 0.228791 0.215851 0.213397 0.244037 0.253234 0.265145 0.232981 0.231166 0.251421 0.233861 0.228618 0.00000 1.06765585e+00 3.07055032e-01 2.83199857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7137 0.7805 0.7198 2.9140 -131.8222 -134.7940 -136.7186 -6.8205 -6.1098 3.4650 2.6227 -0.3490 -2.2737 -6.8205 -6.1098 3.4650 88.6270 218.3890 59.4510 61.2434 69.4987 55.8943 12.6453 46.7584 28.6825 19.3010 -7027.0438 -5508.2551 -604.9410 -747.5376 -411.9848 -736.0208 -119.6406 -229.9750 -121.6060 -2212.9882 -1301.6599 -1093.0737 -57.7861 -36.9236 -216.6466 0 -837.4892527 7.729E-9 9.074E-6 1.9499238,-0.2595033,-1.6904206,-5.0709087,-4.5425186,2.5761146 C01 [X(C17H22Br1N3)] 1.0676559 0.307055 0.2831999 @ 0.000003642 0.000007511 -0.000002366 -0.000015944 -0.000035596 -0.000018334 0.000011144 -0.000005685 0.000021242 0.000021058 -0.000005279 0.000008777 -0.000015222 0.000008804 -0.000001803 -0.000010071 0.000018274 -0.000017132 0.000026663 0.000015054 0.000014313 0.000000641 0.000000879 -0.000001964 -0.000021236 0.000015721 -0.000006125 0.000007569 -0.000010733 -0.000008306 -0.000014972 -0.000019753 0.000009275 0.000010840 -0.000002070 -0.000003345 0.000012561 0.000008012 0.000013197 -0.000000965 0.000020358 0.000006609 -0.000021292 0.000003047 0.000011849 -0.000009359 -0.000024161 -0.000006262 0.000007823 -0.000001527 -0.000005570 -0.000004697 -0.000004206 0.000001746 0.000004159 0.000007147 0.000002714 -0.000010962 0.000002743 0.000008146 0.000001598 0.000001499 0.000001627 0.000005088 -0.000003417 0.000002711 0.000002232 0.000001420 -0.000005741 0.000004091 -0.000004470 -0.000002695 -0.000001187 0.000003715 0.000006376 -0.000003903 -0.000002175 -0.000002557 -0.000005206 0.000003140 0.000003448 0.000003944 0.000003168 -0.000012845 -0.000001814 0.000002883 0.000000018 0.000004113 0.000005369 -0.000006113 0.000003818 0.000002519 -0.000007711 0.000001820 -0.000000414 -0.000006939 0.000001925 -0.000000016 -0.000001363 -0.000004144 0.000001237 -0.000000918 -0.000002356 -0.000000250 -0.000006284 0.000002648 -0.000001947 -0.000002507 0.000000994 -0.000002974 -0.000003824 0.000007090 -0.000002246 0.000003436 -0.000002399 -0.000003408 0.000002566 0.000000722 -0.000002190 0.000004719 -0.000001325 -0.000001274 0.000000033 0.000001172 0.000000993 0.000002383 -0.000000300 0.000000300 0.000005518 326.10599999999977 AuxInfo=1/0/N:12,11,8,18,21,17,15,19,13,20,6,5,14,7,10,16,9,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,19.2/rA:43BrNNN2CCCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s2s4;s7;s3;s8;s9;s10;s10;s1s14;s15;s13;s16s17;s4;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000052300 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.10599999999977 0 1 AuxInfo=1/0/N:12,11,8,18,21,17,15,19,13,20,6,5,14,7,10,16,9,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,19.2/rA:43BrNNN2CCCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s2s4;s7;s3;s8;s9;s10;s10;s1s14;s15;s13;s16s17;s4;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24332.inp" -scrdir="/scratch/" chk=000052300-Freq.chk nprocshared=8 mem=31GB #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 000052300 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 79 14 14 14 12 12 12 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 78.9183361 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 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 3 2 2 2 0 0 0 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 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| 0.000197 0.000052 0.072984 0.026391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.410002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.3363627226 255 587 255 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 326.10599999999977 AuxInfo=1/0/N:12,11,8,18,21,17,15,19,13,20,6,5,14,7,10,16,9,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,19.2/rA:43BrNNN2CCCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s2s4;s7;s3;s8;s9;s10;s10;s1s14;s15;s13;s16s17;s4;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468010 0.000000 7.735206 3.822533 0.000000 7.972279 2.359708 5.892617 0.000000 6.431772 1.472052 2.516678 3.733386 0.000000 7.280039 2.517112 1.481964 4.523162 1.551750 0.000000 5.470496 1.479063 4.708824 2.767917 2.523458 3.403295 0.000000 9.057476 4.939842 1.488740 6.749118 3.815334 2.462366 5.847800 0.000000 7.694111 1.395320 4.601183 1.376784 2.506531 3.313789 2.496470 5.500627 0.000000 4.255834 2.508963 5.420357 3.727276 3.176196 4.366263 1.526694 6.743707 3.526293 0.000000 6.866266 4.462960 1.479917 6.745227 3.116197 2.460001 5.002857 2.468966 5.522784 5.403234 0.000000 9.916044 6.244957 2.530702 8.093670 4.979488 3.837055 7.204393 1.539946 6.787230 7.947737 3.054675 0.000000 8.822796 2.478785 4.487628 2.448117 2.939121 3.475966 3.829277 5.179769 1.435150 4.783776 5.657546 6.304039 0.000000 2.924778 3.624918 5.734225 5.085252 3.909806 4.891651 2.554919 7.069190 4.815511 1.416951 5.349228 8.189920 6.024818 0.000000 4.774185 3.090202 6.244130 3.737706 3.829767 5.246517 2.556270 7.611564 3.706413 1.418925 6.327486 8.731605 4.842771 2.446385 0.000000 1.970718 4.800317 6.770709 6.131559 4.990531 6.088715 3.845148 8.168931 5.913125 2.441557 6.230719 9.158568 7.067025 1.409900 2.803519 0.000000 4.248001 4.421205 7.208369 5.086905 4.935093 6.379770 3.853687 8.642258 5.065846 2.454526 7.085551 9.645290 6.105745 2.823886 1.410033 2.423583 0.000000 10.032293 3.737963 5.762470 2.821518 4.342763 4.796161 4.938160 6.275489 2.444176 5.882008 7.005974 7.331925 1.405212 7.204564 5.755858 8.205116 6.984738 0.000000 2.927291 5.150289 7.458987 6.161910 5.449159 6.762687 4.379052 8.909851 6.045645 2.852428 7.056464 9.856285 7.129731 2.463823 2.457753 1.407610 1.417000 8.138291 0.000000 9.259028 3.607463 6.855943 1.359810 4.860111 5.544879 4.126026 7.566375 2.355638 5.023683 7.853599 8.861836 2.772510 6.402413 4.835208 7.382107 6.091561 2.415391 7.279069 0.000000 10.252899 4.204087 6.865512 2.445071 5.168820 5.721555 5.082544 7.423128 2.809953 6.006411 8.031444 8.587722 2.448013 7.391667 5.774655 8.367574 6.998989 1.417954 8.226518 1.410855 0.000000 7.047852 2.132238 2.698512 4.023439 1.104688 2.175285 3.389002 3.955685 2.705241 3.841552 3.441615 4.890368 2.672201 4.653172 4.151920 5.554082 5.151705 4.013868 5.793654 4.962317 5.021694 0.000000 5.430990 2.086783 2.824237 4.412974 1.104497 2.198798 2.564200 4.264764 3.346624 2.737189 2.862085 5.303408 3.953503 3.142173 3.501025 4.114809 4.399570 5.341826 4.676335 5.637659 6.085398 1.768922 0.000000 6.918803 2.773030 2.172394 4.711445 2.191518 1.121197 3.185411 2.907546 3.719445 4.242583 2.689082 4.358674 4.186105 4.584407 5.351436 5.874981 6.490692 5.463814 6.732227 5.820905 6.200008 3.098523 2.537083 0.000000 8.243812 2.726416 2.106779 4.234078 2.168703 1.105726 3.807006 2.541417 3.047909 4.972997 3.389719 3.958171 2.911313 5.695499 5.738676 6.935103 6.974958 4.079096 7.518969 5.051903 5.050194 2.534352 3.092864 1.786686 0.000000 5.342365 2.120989 4.420832 3.607621 2.736077 3.158705 1.108090 5.456479 3.245625 2.167512 4.568751 6.851847 4.461328 2.622947 3.462927 4.029561 4.621782 5.627804 4.866905 4.933308 5.848358 3.784127 2.664107 2.597431 3.679670 0.000000 6.123021 2.077634 5.583596 2.206340 3.410120 4.180925 1.104119 6.600205 2.506042 2.167025 6.009130 8.017883 3.932611 3.261885 2.863739 4.461163 4.188482 4.792777 4.859529 3.482737 4.635781 4.181892 3.623831 3.925051 4.352440 1.795459 0.000000 9.065566 5.297217 2.166585 7.081966 4.314310 2.819248 5.984341 1.121808 5.941843 6.953445 2.751147 2.185082 5.805364 7.156774 7.975293 8.316358 9.027766 6.900237 9.196982 7.948543 7.929507 4.693892 4.678302 2.822694 2.944544 5.403972 6.695098 0.000000 9.681375 4.828199 2.099952 6.325135 3.904516 2.581289 5.885238 1.106656 5.111322 6.929912 3.397156 2.164533 4.592996 7.453252 7.708443 8.614437 8.838021 5.531214 9.265074 6.981840 6.697683 3.947309 4.601022 3.151306 2.172229 5.607738 6.499736 1.788346 0.000000 5.940516 4.089533 2.131749 6.440401 2.760906 2.693361 4.513724 3.424399 5.263925 4.639244 1.102971 4.024025 5.550513 4.510847 5.487477 5.267050 6.122177 6.939142 6.037862 7.614300 7.893644 3.080290 2.168411 2.949304 3.740855 4.203370 5.586946 3.775832 4.220484 0.000000 7.495075 5.452161 2.128194 7.718158 4.039652 3.411768 6.059039 2.716442 6.447524 6.366282 1.102185 2.693237 6.430926 6.253843 7.205147 7.003212 7.861156 7.737278 7.781467 8.779329 8.853142 4.149618 3.775149 3.738643 4.219070 5.660150 7.077361 3.088719 3.730997 1.773809 0.000000 6.722767 4.802610 2.173142 7.046026 3.655018 2.805304 5.082460 2.794175 5.935097 5.555013 1.120383 3.514672 6.234415 5.332075 6.658985 6.281348 7.435325 7.581055 7.282729 8.205179 8.503002 4.229958 3.350585 2.569433 3.725301 4.422742 6.046935 2.605197 3.760816 1.800251 1.800546 0.000000 10.058803 6.247074 2.740532 8.049060 4.935426 4.059168 7.339822 2.182406 6.697322 7.985292 3.358106 1.104382 6.066905 8.315362 8.607583 9.201196 9.467487 7.043761 9.757355 8.754012 8.373321 4.604364 5.284697 4.802827 4.149054 7.144566 8.165986 3.105003 2.546251 4.127574 2.911176 4.091412 0.000000 9.625396 6.721315 2.898897 8.739221 5.383744 4.304172 7.531512 2.211079 7.436719 8.140196 2.856419 1.104379 7.098709 8.194335 8.986273 9.078031 9.795993 8.215942 9.851514 9.611991 9.443121 5.377474 5.492401 4.675867 4.656423 7.091668 8.422821 2.530980 3.102085 3.836176 2.202661 3.186805 1.790802 0.000000 10.933717 7.037787 3.470595 8.725178 5.869810 4.617878 8.017479 2.180699 7.459198 8.871517 4.080433 1.105392 6.881011 9.153147 9.674225 10.174541 10.644867 7.780726 10.891030 9.396559 9.033787 5.789545 6.287094 5.067663 4.541121 7.633610 8.756807 2.539440 2.453883 5.089680 3.736526 4.389669 1.793422 1.780181 0.000000 8.880748 2.760033 3.701017 3.439379 2.629286 2.978627 4.229612 4.355098 2.210627 5.111978 4.944188 5.346709 1.092800 6.212899 5.262860 7.233056 6.448380 2.167694 7.361688 3.865231 3.437416 2.111794 3.665806 3.897481 2.430710 4.720196 4.575645 5.116286 3.786267 4.924309 5.604872 5.634705 5.027910 6.161113 5.944132 0.000000 3.017304 3.876296 5.464679 5.499855 4.017079 4.669595 2.765214 6.692644 5.159938 2.183796 4.959049 7.836784 6.351155 1.095441 3.443004 2.178991 3.919288 7.586752 3.451560 6.849510 7.827622 4.912527 3.246456 4.147374 5.527792 2.367672 3.509646 6.623751 7.157213 4.247191 5.887509 4.728701 8.100012 7.769189 8.760848 6.470204 0.000000 5.869357 2.919295 6.368480 2.996036 3.862687 5.294621 2.747339 7.663711 3.112493 2.173681 6.690493 8.803445 4.165642 3.435117 1.095206 3.898706 2.180826 4.900901 3.451394 3.931549 4.822936 4.023426 3.832786 5.528578 5.589151 3.815602 2.803201 8.102607 7.607324 5.941367 7.569289 7.105487 8.615074 9.184335 9.692540 4.725945 4.344172 0.000000 5.098787 5.134595 7.982597 5.496562 5.675735 7.180370 4.732179 9.415357 5.564309 3.447658 7.932887 10.367592 6.482091 3.919346 2.177411 3.415407 1.095473 7.206924 2.171524 6.319523 7.151681 5.725957 5.231349 7.393171 7.700411 5.593806 4.952897 9.879995 9.552002 6.961954 8.657764 8.369221 10.098145 10.560325 11.365116 6.863151 5.014733 2.516816 0.000000 10.920796 4.635963 6.067920 3.917331 5.000604 5.311679 5.927666 6.417241 3.439766 6.847878 7.393393 7.305535 2.165055 8.139948 6.696201 9.116190 7.870838 1.095834 9.025391 3.419454 2.186669 4.507592 6.023280 6.086568 4.513491 6.569798 5.854374 7.128523 5.580989 7.411833 8.009513 8.043156 6.921281 8.259428 7.658930 2.487652 8.508336 5.843112 8.040841 0.000000 3.031966 6.213290 8.366765 7.179331 6.444044 7.763054 5.472643 9.832642 7.080408 3.946024 7.872649 10.698880 8.117425 3.453924 3.451619 2.181133 2.190202 9.094941 1.093606 8.244949 9.173580 6.715802 5.629274 7.752133 8.546442 5.938896 5.932096 10.137147 10.229643 6.817074 8.515360 8.112902 10.562284 10.636660 11.756125 8.324222 4.352374 4.359749 2.511184 9.953552 0.000000 9.603164 4.439749 7.847456 2.080160 5.788666 6.487457 4.670225 8.560604 3.322881 5.472292 8.787948 9.894525 3.868448 6.817847 5.215277 7.737208 6.388857 3.424514 7.581090 1.096829 2.186132 5.965378 6.483480 6.650167 6.026674 5.465565 3.833727 8.875029 7.986526 8.515106 9.747823 9.072502 9.822425 10.626864 10.419604 4.960982 7.286814 4.320379 6.553388 4.350462 8.508052 0.000000 11.268820 5.295953 7.859082 3.424149 6.247048 6.754068 6.131532 8.329164 3.902583 7.026651 9.068628 9.447263 3.449164 8.422783 6.712922 9.364150 7.880969 2.200742 9.154662 2.183537 1.093270 6.050322 7.170301 7.236364 6.020909 6.895891 5.610923 8.841409 7.533769 8.956848 9.863543 9.549086 9.203764 10.348123 9.823502 4.355287 8.878673 5.713994 7.939807 2.549048 10.068988 2.533478 0.000000 C17H22BrN3 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 0 326.10599999999977 AuxInfo=1/0/N:12,11,8,18,21,17,15,19,13,20,6,5,14,7,10,16,9,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,19.2/rA:43BrNNN2CCCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s2;s3;s2s4;s7;s3;s8;s9;s10;s10;s1s14;s15;s13;s16s17;s4;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2602526 0.1214576 0.0867558 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= 14365 NPrTT= 71745 LenC2= 12620 LenP2D= 39364. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 8.51D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 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= 246 246 246 246 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -837.162941319261 -837.254577385212 -0.091636065951 -837.455657654473 -0.201080269260 -837.453064208321 0.002593446152 -837.488014992325 -0.034950784005 -837.489108476744 -0.001093484418 -837.489192098568 -0.000083621824 -837.489227604330 -0.000035505762 -837.489229669107 -0.000002064777 -837.489229823114 -0.000000154007 -837.489229855080 -0.000000031966 -837.489229857682 -0.000000002603 -837.489229858002 -0.000000000320 -837.489229858002 0.000000000000 -837.489229858 14 8.243118710557e+02 -5.056295007517e+03 1.836157543881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=541307305. IVT= 217705 IEndB= 217705 NGot= 4160749568 MDV= 3627830744 LenX= 3627830744 LenY= 3627765278 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748879 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=541102410. 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 130 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.73D+02 8.54D+00. AX will form 130 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.07D+02 1.81D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.37D-01 1.16D-01. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.76D-04 1.82D-03. 76 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.78D-08 2.52D-05. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.75D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.11D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 601 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.881 49.664 243.417 -4.981 -10.848 148.057 470.713 105.650 418.027 -20.760 -28.197 279.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3108.800S 2017-05-18T16:47:57.000+02:00 -14.02568 -13.99336 -13.98886 -9.97446 -9.96373 -9.93306 -9.93257 -9.93244 -9.92563 -9.92398 -9.92205 -9.92060 -9.92021 -9.91879 -9.91833 -9.91207 -9.91026 -9.90817 -9.90138 -9.88561 -0.89246 -0.84276 -0.83309 -0.79964 -0.74912 -0.72577 -0.70910 -0.69911 -0.67922 -0.67174 -0.66021 -0.62903 -0.61309 -0.57533 -0.56317 -0.55485 -0.54345 -0.51995 -0.51560 -0.48142 -0.46718 -0.45320 -0.43898 -0.43346 -0.42651 -0.42494 -0.41252 -0.40416 -0.39954 -0.38987 -0.38429 -0.38144 -0.37752 -0.36333 -0.35928 -0.35633 -0.34675 -0.34580 -0.33840 -0.33417 -0.32793 -0.32112 -0.32107 -0.31431 -0.31024 -0.30167 -0.29842 -0.27471 -0.26518 -0.25351 -0.24953 -0.23711 -0.21876 -0.20292 -0.17698 -0.16570 -0.05352 -0.05062 -0.04900 -0.04660 -0.02660 0.03977 0.04801 0.05588 0.06608 0.08029 0.08313 0.08867 0.09179 0.09845 0.10142 0.10718 0.11013 0.11220 0.11734 0.11968 0.12680 0.13437 0.13598 0.13883 0.14141 0.14550 0.15089 0.15408 0.15785 0.16517 0.16819 0.17511 0.17989 0.18595 0.19143 0.19613 0.19817 0.20436 0.21139 0.21567 0.22090 0.23102 0.23603 0.23949 0.24163 0.25135 0.25694 0.25860 0.27067 0.27142 0.28470 0.28546 0.28973 0.29893 0.30649 0.31241 0.31848 0.32609 0.32926 0.33741 0.34167 0.34717 0.34963 0.35094 0.35704 0.35929 0.36282 0.36924 0.37292 0.37732 0.38279 0.38923 0.39042 0.39323 0.39795 0.40140 0.40333 0.41354 0.41532 0.42001 0.42595 0.43452 0.44049 0.44162 0.45162 0.45807 0.46705 0.47597 0.48318 0.48858 0.49692 0.50431 0.51478 0.53802 0.54713 0.55954 0.57278 0.58528 0.59288 0.61085 0.61582 0.62124 0.64103 0.64937 0.66150 0.67032 0.69318 0.70940 0.73251 0.75102 0.76716 0.77818 0.80112 0.82678 0.84418 0.85571 0.85995 0.89046 0.90200 0.90471 0.91949 0.92935 0.93341 0.95494 0.96134 0.97377 0.98261 0.99432 1.00337 1.03251 1.03684 1.04623 1.05545 1.06645 1.07659 1.09281 1.10360 1.10540 1.12567 1.13868 1.14088 1.15621 1.17034 1.20208 1.21170 1.23474 1.27196 1.28388 1.30457 1.32312 1.33308 1.36509 1.42876 1.44426 1.48060 1.51817 1.55120 1.58623 7.48746 22.29182 22.33842 22.49596 22.50112 22.51862 22.54755 22.55608 22.56973 22.58360 22.62690 22.63491 22.63831 22.64955 22.66947 22.68676 22.74084 22.77129 31.52550 31.53436 31.59002 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 Br N N N C C C 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 -0.009810 -0.145491 -0.073525 -0.109940 -0.425033 -0.364506 -0.572551 -0.298276 0.243954 0.528599 -0.633273 -0.700305 -0.317150 -0.411979 -0.367404 -0.181655 -0.216471 -0.191762 -0.211581 -0.363869 -0.215797 0.235542 0.239042 0.187049 0.237915 0.216072 0.285542 0.176081 0.210991 0.227654 0.236605 0.187031 0.228776 0.215833 0.213388 0.244015 0.253230 0.265013 0.232984 0.231160 0.251441 0.233869 0.228595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br N N N C C C C C C C C C C C C C C C C C -0.009810 -0.145491 -0.073525 -0.109940 0.049551 0.060457 -0.070936 0.088795 0.243954 0.528599 0.018016 -0.042308 -0.073135 -0.158749 -0.102390 -0.181655 0.016513 0.039397 0.039860 -0.130001 0.012798 0.00000 -1.06262758e+00 3.81942431e-01 1.98058913e-01 2.88881500e+02 4.96641934e+01 2.43417274e+02 -4.98071122e+00 -1.08479470e+01 1.48056695e+02 -15.0810 -7.1624 -0.0005 0.0004 0.0006 3.4498 3.5203 10.2711 17.5764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0026 9.8878 17.5736 30.6826 38.5427 55.4901 73.5041 107.8867 117.6696 126.0907 156.1514 158.0611 185.3317 199.3158 211.2542 255.8975 259.4100 288.0421 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