Gaussian 09 GINC-KIMIK2032 CBGUSER 000029210 EM64L-G09RevD.01 3-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 256.1720999999999 0 1 AuxInfo=1/0/N:10,11,20,7,8,19,18,15,6,9,16,17,12,14,13,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s1s3s12;s2s12;s12;s14;s5s16;s15s17;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14258.inp" -scrdir="/scratch/" chk=000029210.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029210 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 15 15 16 16 17 18 19 19 19 20 20 20 9 13 14 19 13 6 7 8 17 43 44 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 13 14 15 16 18 35 17 36 18 37 20 38 39 40 41 42 1.4216 1.3618 1.363 1.426 1.2212 1.4623 1.4625 1.4623 1.4104 1.0113 1.0114 1.5204 1.0984 1.0955 1.5193 1.0973 1.0948 1.5193 1.0972 1.093 1.093 1.0968 1.0944 1.0955 1.0961 1.0943 1.0956 1.0961 1.4847 1.3806 1.3814 1.3947 1.3949 1.0859 1.3949 1.0876 1.3949 1.087 1.5137 1.0954 1.0972 1.0951 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 14 6 6 7 17 17 43 4 4 4 9 9 21 4 4 4 10 10 23 4 4 4 11 11 25 1 1 1 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 13 13 14 1 1 3 2 2 12 12 12 18 14 14 17 5 5 16 15 15 17 2 2 2 20 20 38 19 19 19 40 40 41 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 19 7 8 8 43 44 44 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 3 12 12 12 16 16 18 35 35 17 36 36 16 18 18 17 37 37 20 38 39 38 39 39 40 41 42 41 42 42 116.0563 117.0085 110.4547 110.4662 110.4567 120.043 120.032 119.9249 110.6742 111.9253 111.9491 109.8324 105.8504 106.3497 111.1818 111.9705 110.6084 109.5796 105.661 107.5868 111.1908 112.1402 111.3823 109.9212 104.1007 107.7564 108.7454 106.0379 109.4909 112.324 110.5929 109.5196 112.554 111.881 109.4557 109.1166 106.3497 107.1985 112.4857 111.7954 109.5929 108.9809 106.4475 107.2698 119.8488 118.1244 122.0268 125.9698 110.7643 123.2659 121.8537 119.1472 118.999 118.9799 122.6303 118.3832 119.9973 120.1792 119.8215 120.0115 119.9816 120.0069 119.9901 119.3212 120.6884 109.0103 108.9744 111.0163 109.8326 109.1651 108.8304 110.5769 110.6353 110.9728 106.8806 108.8349 108.8255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 19 19 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 43 43 44 44 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 14 14 15 15 13 13 15 15 13 13 14 14 2 2 12 12 12 12 35 35 14 14 36 36 5 5 16 16 2 2 2 38 38 38 39 39 39 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 9 9 9 13 13 14 14 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 6 27 28 3 12 12 16 20 38 39 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 16 18 16 18 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 3 1 3 2 16 2 16 18 35 18 35 17 36 17 36 17 37 17 37 5 18 5 18 15 37 15 37 40 41 42 40 41 42 40 41 42 -179.9956 59.0123 -59.0569 -0.0092 -179.9496 119.9135 -60.0032 -150.5989 89.5385 -30.3115 -178.2269 58.8997 -60.3995 59.2695 -63.6039 177.097 57.4947 -65.4531 174.5606 -179.9962 57.0561 -62.9302 -177.5071 58.97 -61.8868 59.9905 -63.5324 175.6108 -0.045 179.9704 -179.9541 0.0612 179.2702 -63.6818 59.0113 -56.6492 60.3988 -176.9081 57.7741 174.8221 -62.4847 -75.7496 47.5446 166.2172 48.5619 171.8562 -69.4712 164.2057 -72.5 46.1726 -74.7441 48.2556 167.0528 50.0366 173.0362 -68.1666 165.2186 -71.7817 47.0155 -150.0728 29.9849 29.9401 -150.0023 0.0835 -179.9996 -179.9298 -0.013 179.9899 0.9375 0.003 -179.0494 179.9281 -0.5955 0.009 179.4854 0.011 -179.8083 179.1039 -0.7154 -179.9799 0.0047 0.5418 -179.4736 179.9699 -0.2133 -0.0148 179.802 59.7941 -58.4222 -179.3278 179.1245 60.9081 -59.9974 -61.6267 -179.8431 59.2514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11746 LenP2D= 36209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00179 0.00217 0.00387 0.00499 0.00572 0.00577 0.00658 0.00892 0.00950 0.01543 0.01553 0.01868 0.01916 0.01986 0.02073 0.02122 0.02157 0.02164 0.02199 0.02254 0.02290 0.02362 0.02388 0.04230 0.04280 0.04880 0.05442 0.05500 0.05584 0.05588 0.05605 0.05653 0.05675 0.05717 0.05725 0.05757 0.05774 0.05807 0.05933 0.05967 0.09076 0.09588 0.09679 0.11120 0.11311 0.12738 0.12968 0.13041 0.13603 0.13922 0.15649 0.15741 0.15835 0.15990 0.16000 0.16002 0.16003 0.16007 0.16013 0.16023 0.16043 0.16065 0.16078 0.16189 0.18529 0.19756 0.21314 0.21844 0.22293 0.22450 0.22631 0.22718 0.23402 0.24215 0.24409 0.24962 0.25038 0.25385 0.27179 0.29620 0.30402 0.30536 0.30925 0.31281 0.33619 0.33859 0.33948 0.33994 0.34070 0.34111 0.34123 0.34176 0.34187 0.34195 0.34224 0.34250 0.34286 0.34301 0.34328 0.34383 0.34419 0.34512 0.34614 0.34737 0.34948 0.35212 0.35553 0.36161 0.36563 0.37771 0.38915 0.40108 0.42456 0.43203 0.43733 0.44194 0.45741 0.45749 0.46521 0.47002 0.49264 0.50340 0.51646 0.59219 0.94012 RFO step: Lambda=-1.44180022D-08. 1 2 0.00064663 0.00000044 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A77 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 2.80489 2.68882 2.63041 2.79183 2.37196 2.80524 2.80840 2.81274 2.62975 1.91955 1.91964 2.89915 2.10871 2.08674 2.91160 2.11693 2.08873 2.91155 2.11647 2.08981 2.08828 2.08686 2.08871 2.08594 2.09063 2.08848 2.08570 2.09048 2.79849 2.71691 2.69038 2.67304 2.64442 2.06460 2.68616 2.06760 2.69432 2.07085 2.88430 2.09765 2.09756 2.08386 2.08397 2.08914 2.01258 2.07534 1.98175 1.96714 1.97779 2.11511 2.10422 2.06383 1.92400 1.96284 1.90942 1.90739 1.89534 1.86284 1.96959 1.94557 1.87919 1.91597 1.89229 1.85659 1.97166 1.94167 1.88021 1.91718 1.89370 1.85468 1.85623 1.90826 1.91433 1.96174 1.93895 1.88409 1.95261 1.92049 1.92887 1.88275 1.87818 1.89931 1.95314 1.92025 1.92823 1.88341 1.87817 1.89903 2.14140 2.09643 2.04534 2.10804 1.93151 2.24363 2.04682 2.13289 2.10347 2.14304 2.04800 2.09214 2.10955 2.09859 2.07505 2.10094 2.10396 2.07828 2.08669 2.10100 2.09549 1.85397 1.91163 1.91150 1.94426 1.94384 1.89811 1.92760 1.92857 1.92297 1.88526 1.89943 1.89919 2.99778 0.87563 -1.18718 -0.02098 3.11788 -3.13722 -0.00043 3.14125 1.03947 -1.04074 -2.51775 1.63212 -0.43468 1.48646 -0.64686 -2.71366 1.29782 -0.86774 -2.89776 -2.71170 1.40593 -0.62409 -2.67048 1.44700 -0.57920 1.33173 -0.83398 -2.86017 0.00475 -3.13684 3.13973 -0.00186 -3.08893 -1.00125 1.11203 -0.92324 1.16444 -3.00547 1.10266 -3.09285 -0.97956 -1.07113 1.02150 3.11953 1.11062 -3.07994 -0.98191 3.13203 -1.05852 1.03951 -1.07369 1.01995 3.11707 1.10539 -3.08416 -0.98704 3.12597 -1.06357 1.03355 3.08540 -0.05919 -0.06249 3.07610 -0.01456 3.13175 3.13315 -0.00372 -3.13104 0.00771 0.00460 -3.13984 -3.13634 0.00386 0.00029 3.14050 -0.00193 3.13797 -3.14061 -0.00071 -3.13911 0.00248 0.00385 -3.13775 3.13990 -0.00001 -0.00169 3.14158 1.03739 -1.04753 3.13636 3.11792 1.03299 -1.06630 -1.04274 -3.12766 1.05623 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00015 0.00017 0.00016 0.00017 0.00015 0.00014 0.00014 0.00055 0.00059 0.00060 0.00064 0.00012 0.00009 0.00007 0.00005 -0.00010 -0.00007 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00004 0.00001 0.00002 0.00021 0.00021 0.00022 0.00020 0.00020 0.00022 0.00024 0.00024 0.00025 0.00002 0.00007 -0.00003 0.00004 -0.00001 0.00008 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00005 0.00000 0.00009 0.00000 0.00000 0.00000 -0.00014 -0.00003 0.00003 0.00000 0.00012 0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00009 0.00006 -0.00009 -0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00168 -0.00170 -0.00171 -0.00003 0.00000 -0.00002 0.00004 -0.00004 -0.00003 -0.00005 0.00064 0.00075 0.00073 0.00047 0.00059 0.00056 0.00001 0.00000 -0.00002 0.00013 0.00012 0.00010 0.00008 0.00004 0.00004 -0.00007 -0.00010 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00020 0.00030 0.00027 0.00007 0.00017 0.00014 0.00017 0.00027 0.00023 0.00033 0.00030 0.00032 0.00036 0.00033 0.00035 0.00035 0.00033 0.00035 0.00012 0.00012 0.00011 0.00017 0.00017 0.00017 0.00015 0.00015 0.00014 0.00068 0.00072 0.00078 0.00082 0.00025 0.00019 0.00015 0.00009 -0.00017 -0.00015 -0.00008 -0.00005 -0.00011 -0.00010 -0.00005 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00019 0.00019 0.00020 0.00017 0.00018 0.00018 0.00021 0.00021 0.00021 2.80491 2.68889 2.63038 2.79187 2.37195 2.80531 2.80838 2.81268 2.62975 1.91955 1.91964 2.89912 2.10867 2.08673 2.91160 2.11692 2.08873 2.91157 2.11647 2.08981 2.08828 2.08687 2.08871 2.08594 2.09062 2.08848 2.08569 2.09048 2.79848 2.71693 2.69037 2.67304 2.64442 2.06460 2.68616 2.06760 2.69432 2.07085 2.88429 2.09764 2.09756 2.08386 2.08396 2.08914 2.01262 2.07536 1.98180 1.96714 1.97787 2.11511 2.10422 2.06383 1.92386 1.96280 1.90945 1.90740 1.89547 1.86286 1.96955 1.94560 1.87920 1.91599 1.89229 1.85658 1.97168 1.94171 1.88020 1.91717 1.89366 1.85468 1.85632 1.90833 1.91424 1.96169 1.93892 1.88410 1.95259 1.92050 1.92889 1.88274 1.87819 1.89931 1.95314 1.92024 1.92823 1.88342 1.87818 1.89903 2.14139 2.09643 2.04535 2.10806 1.93148 2.24364 2.04683 2.13290 2.10345 2.14304 2.04799 2.09215 2.10956 2.09858 2.07504 2.10094 2.10397 2.07828 2.08668 2.10100 2.09550 1.85396 1.91162 1.91149 1.94427 1.94385 1.89813 1.92761 1.92855 1.92298 1.88526 1.89943 1.89920 2.99610 0.87393 -1.18889 -0.02102 3.11788 -3.13724 -0.00039 3.14120 1.03944 -1.04079 -2.51711 1.63287 -0.43396 1.48693 -0.64627 -2.71310 1.29783 -0.86774 -2.89778 -2.71156 1.40604 -0.62399 -2.67041 1.44704 -0.57916 1.33166 -0.83408 -2.86028 0.00475 -3.13684 3.13985 -0.00174 -3.08873 -1.00095 1.11230 -0.92317 1.16461 -3.00533 1.10283 -3.09258 -0.97933 -1.07080 1.02181 3.11986 1.11097 -3.07961 -0.98156 3.13239 -1.05819 1.03985 -1.07357 1.02007 3.11718 1.10556 -3.08398 -0.98687 3.12612 -1.06342 1.03369 3.08608 -0.05848 -0.06171 3.07692 -0.01431 3.13194 3.13330 -0.00363 -3.13121 0.00756 0.00452 -3.13989 -3.13645 0.00376 0.00025 3.14046 -0.00191 3.13799 -3.14061 -0.00072 -3.13913 0.00247 0.00382 -3.13777 3.13993 0.00002 -0.00167 -3.14157 1.03758 -1.04734 3.13656 3.11809 1.03317 -1.06612 -1.04253 -3.12745 1.05644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.003553 0.000647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.247943e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 15 15 16 16 17 18 19 19 19 20 20 20 9 13 14 19 13 6 7 8 17 43 44 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 13 14 15 16 18 35 17 36 18 37 20 38 39 40 41 42 1.4843 1.4229 1.392 1.4774 1.2552 1.4845 1.4861 1.4884 1.3916 1.0158 1.0158 1.5342 1.1159 1.1043 1.5408 1.1202 1.1053 1.5407 1.12 1.1059 1.1051 1.1043 1.1053 1.1038 1.1063 1.1052 1.1037 1.1062 1.4809 1.4377 1.4237 1.4145 1.3994 1.0925 1.4215 1.0941 1.4258 1.0958 1.5263 1.11 1.11 1.1027 1.1028 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 14 6 6 7 17 17 43 4 4 4 9 9 21 4 4 4 10 10 23 4 4 4 11 11 25 1 1 1 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 13 13 14 1 1 3 2 2 12 12 12 18 14 14 17 5 5 16 15 15 17 2 2 2 20 20 38 19 19 19 40 40 41 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 19 7 8 8 43 44 44 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 3 12 12 12 16 16 18 35 35 17 36 36 16 18 18 17 37 37 20 38 39 38 39 39 40 41 42 41 42 42 115.3125 118.9085 113.546 112.7089 113.3189 121.1871 120.5631 118.2487 110.237 112.4622 109.4015 109.2854 108.5952 106.7331 112.8492 111.473 107.6698 109.7772 108.4204 106.3745 112.9677 111.2496 107.7281 109.8461 108.5009 106.2655 106.3542 109.3355 109.683 112.3997 111.0937 107.9501 111.8764 110.0361 110.5164 107.8737 107.6119 108.8223 111.9066 110.0221 110.4796 107.9117 107.6113 108.8063 122.6933 120.1166 117.1892 120.782 110.6672 128.5506 117.274 122.2056 120.5199 122.7872 117.3416 119.871 120.8681 120.2401 118.8917 120.3751 120.5482 119.0767 119.5583 120.3786 120.063 106.2247 109.5281 109.521 111.398 111.3737 108.7537 110.4432 110.4989 110.1782 108.0177 108.8295 108.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 19 19 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 43 43 44 44 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 14 14 15 15 13 13 15 15 13 13 14 14 2 2 12 12 12 12 35 35 14 14 36 36 5 5 16 16 2 2 2 38 38 38 39 39 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 9 9 13 13 14 14 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 6 27 28 3 12 12 16 20 38 39 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 16 18 16 18 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 3 1 3 2 16 2 16 18 35 18 35 17 36 17 36 17 37 17 37 5 18 5 18 15 37 15 37 40 41 42 40 41 42 40 41 171.76 50.1698 -68.0204 -1.2023 178.6413 -179.7497 -0.0248 179.9801 59.5574 -59.6301 -144.2565 93.5134 -24.9055 85.1678 -37.0623 -155.4812 74.3599 -49.7178 -166.0294 -155.3687 80.5537 -35.758 -153.0074 82.9069 -33.1854 76.3022 -47.7834 -163.8758 0.2722 -179.7278 179.8934 -0.1067 -176.9825 -57.3675 63.7148 -52.8978 66.7172 -172.2005 63.1778 -177.2072 -56.1249 -61.3711 58.5278 178.736 63.6338 -176.4673 -56.2591 179.4523 -60.6489 59.5593 -61.5181 58.4389 178.5948 63.334 -176.7091 -56.5532 179.105 -60.9381 59.2178 176.7802 -3.3916 -3.5804 176.2478 -0.8342 179.4361 179.5165 -0.2132 -179.3954 0.4417 0.2634 -179.8995 -179.6993 0.2214 0.0169 179.9376 -0.1106 179.7925 -179.9437 -0.0406 -179.8579 0.1422 0.2203 -179.7796 179.903 -0.0004 -0.0971 -180.0004 59.4383 -60.0189 179.7004 178.6434 59.1861 -61.0946 -59.7446 -179.2019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:10,11,20,7,8,19,18,15,6,9,16,17,12,14,13,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s1s3s12;s2s12;s12;s14;s5s16;s15s17;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085678 0.000000 2.302043 2.715161 0.000000 3.685779 7.429217 5.090211 0.000000 6.258733 4.807584 6.416793 9.831707 0.000000 2.391988 6.349010 4.212612 1.462345 8.398770 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2.466859 6.123258 4.265593 4.789988 7.217508 6.695907 3.754284 7.402950 7.856138 0.000000 1.422862 2.875551 1.255189 4.913596 5.745925 3.734042 6.118178 5.461128 2.456332 6.347624 6.506508 1.480898 0.000000 3.750811 1.391952 3.048961 7.435003 3.736082 6.160514 8.587050 7.922301 5.005052 8.747230 8.993362 1.437728 2.561285 0.000000 2.700462 3.701277 3.709203 6.270913 3.715794 4.814499 7.163513 6.944637 4.182654 7.333854 8.264286 1.423686 2.517081 2.442232 0.000000 4.858002 2.457048 4.456890 8.593967 2.440813 7.238610 9.664918 9.109838 6.224918 9.798049 10.262867 2.476581 3.848753 1.414510 2.807005 0.000000 5.012032 3.751917 5.246090 8.680918 1.391601 7.239084 9.603806 9.275703 6.479504 9.724762 10.558483 2.873997 4.354376 2.466690 2.441217 1.421453 0.000000 4.096460 4.231645 4.932251 7.597045 2.446689 6.122849 8.411769 8.261940 5.576860 8.546317 9.618393 2.478468 3.819894 2.840266 1.399366 2.454222 1.425774 0.000000 5.751700 1.477375 4.116250 9.142626 5.122244 8.065853 10.421596 9.465362 6.697919 10.571061 10.283213 3.775703 4.352434 2.471514 4.913718 2.861633 4.283026 5.136740 0.000000 6.387054 2.402564 4.347754 9.410473 6.648432 8.521243 10.752992 9.626616 7.055958 10.911684 10.236521 4.805889 4.971723 3.720679 6.101349 4.355613 5.773781 6.519876 1.526305 0.000000 2.591020 6.679437 4.528653 2.171321 8.245327 1.115879 3.060114 2.620357 2.174782 3.999011 4.130830 4.766340 3.904856 6.136742 4.634660 7.115757 7.014198 5.859140 8.133612 8.684654 0.000000 2.662347 6.897397 4.672790 2.124167 8.362577 1.104255 2.518885 3.384868 2.157194 2.749182 4.634710 4.905160 4.037876 6.318452 4.706293 7.286572 7.138281 5.931463 8.371980 8.941127 1.781603 0.000000 5.035570 9.278951 6.881950 2.163880 10.686744 2.701948 1.120229 2.943565 4.172097 2.190173 3.893708 7.344559 6.406986 8.758062 7.088095 9.726764 9.514364 8.241117 10.753959 11.214978 2.923555 2.572144 0.000000 5.769849 9.781491 7.154750 2.104163 11.873913 3.401961 1.105308 2.540320 4.543680 2.161453 2.737257 8.158143 6.985660 9.498033 8.178084 10.622187 10.615395 9.446275 11.225013 11.454315 3.890990 3.597533 1.781784 0.000000 5.004555 8.754839 6.322293 2.162910 10.866431 2.949582 2.683504 1.119987 3.976796 4.195484 2.190861 7.219473 6.119785 8.484166 7.294490 9.581427 9.619540 8.533595 10.152586 10.407778 2.736376 3.737454 2.735226 2.644726 0.000000 3.924289 7.231407 4.764066 2.107329 9.915246 2.514361 3.399844 1.105877 2.826858 4.618041 2.162900 6.002015 4.772625 7.143887 6.371729 8.347186 8.600811 7.686551 8.584883 8.726369 2.475066 3.589596 3.788042 3.614695 1.780774 0.000000 2.123781 5.152836 2.540412 2.746605 8.229179 2.206114 4.189585 2.970790 1.105072 4.798161 3.865716 4.052344 2.658560 5.137655 4.705919 6.435810 6.854032 6.089413 6.545178 6.729886 2.588945 3.098291 4.698289 4.806935 3.817186 2.285402 0.000000 2.127625 5.391901 2.801154 2.776509 8.220904 2.189215 3.853837 3.738761 1.104320 3.860946 4.520673 4.122788 2.794400 5.275647 4.653029 6.528054 6.861463 6.027823 6.803546 7.057280 3.100313 2.484003 4.488865 4.638728 4.630332 3.532153 1.786871 0.000000 4.535141 8.491193 6.158007 2.825029 10.033044 2.913619 2.205603 4.275350 3.760991 1.105297 5.015168 6.665324 5.740591 8.012029 6.503315 8.988100 8.849107 7.660785 9.929448 10.379163 3.773238 2.179016 2.576715 3.098628 4.676311 4.890661 4.634810 3.467787 0.000000 5.365972 9.074330 6.497383 2.774553 11.318803 3.580891 2.181225 3.982961 4.195787 1.103832 4.153704 7.584573 6.412910 8.849345 7.704667 9.983795 10.053849 8.971685 10.475552 10.675970 4.557460 3.348447 3.106380 2.500755 4.585849 4.739462 4.761295 3.707662 1.785791 0.000000 6.144464 10.170543 7.716518 3.473381 11.740540 4.135463 2.189212 4.629144 5.192808 1.106311 5.020498 8.372641 7.384505 9.733651 8.195642 10.729787 10.570108 9.342634 11.614459 11.987114 4.853081 3.627144 2.509218 2.502086 4.831089 5.527523 5.882755 4.949752 1.784816 1.797320 0.000000 6.353505 9.859131 7.164471 2.830149 12.645911 4.272154 2.942944 2.205866 4.956758 3.974317 1.105176 8.647850 7.312466 9.842369 8.963319 11.093441 11.319295 10.308400 11.213805 11.190775 4.674125 4.917683 3.673190 2.162243 2.576020 3.099991 4.731144 5.087721 4.860700 3.813881 4.484785 0.000000 5.505114 8.499534 5.807188 2.777211 11.788970 3.954415 3.609733 2.180928 4.063996 4.430714 1.103702 7.619200 6.192576 8.672537 8.184348 10.002251 10.419565 9.570847 9.782311 9.619148 4.484835 4.780948 4.500218 3.296116 3.106627 2.503881 3.580575 4.100470 5.068458 4.026638 5.243342 1.786019 0.000000 6.314136 9.380624 6.828200 3.476289 12.398685 4.611199 4.151299 2.188666 5.023422 5.372601 1.106237 8.404750 7.083046 9.476168 8.851124 10.739180 11.072512 10.180348 10.653172 10.545127 4.743155 5.527427 4.714350 3.640349 2.511410 2.500757 4.443563 5.385793 6.075724 5.251840 6.036707 1.784651 1.796974 0.000000 2.266155 4.567752 3.940295 5.478795 4.604219 3.997022 6.251029 6.229892 3.657135 6.442046 7.612692 2.156231 2.686557 3.424688 1.092541 3.899464 3.433871 2.162122 5.876784 6.961831 3.784258 3.780938 6.094700 7.287996 6.505299 5.779026 4.332855 4.198651 5.610867 6.912783 7.256346 8.232552 7.626549 8.246151 0.000000 5.855221 2.717362 5.158531 9.575472 2.664834 8.254072 10.685798 10.045967 7.168907 10.808851 11.143704 3.469221 4.738355 2.181012 3.901068 1.094124 2.172669 3.441378 2.510771 4.028556 8.143714 8.335800 10.781661 11.624487 10.545677 9.240554 7.301135 7.427261 10.007249 10.944963 11.755537 12.006076 10.833892 11.583436 4.993558 0.000000 4.700366 5.327360 5.865401 7.929237 2.693669 6.445680 8.591381 8.636937 6.138724 8.712024 10.059992 3.465863 4.687219 3.936098 2.170279 3.450278 2.190689 1.095846 6.207972 7.608723 6.106301 6.130946 8.290464 9.645983 8.795484 8.149679 6.741845 6.622553 7.795894 9.248199 9.412562 10.680577 10.105869 10.638661 2.497688 4.349582 0.000000 6.186131 2.123947 4.750858 9.620380 4.835580 8.497694 10.918592 9.841474 7.213444 11.182660 10.723327 4.109975 4.849132 2.764861 5.093954 2.811405 4.156607 5.137273 1.110027 2.190441 8.424191 8.842480 11.169590 11.722047 10.440571 8.907396 7.013547 7.464536 10.546914 11.162001 12.222360 11.689519 10.303192 11.017003 6.096723 2.277218 6.161462 0.000000 6.208414 2.123823 4.719361 9.696575 4.838315 8.571943 10.898018 10.156425 7.223291 10.911174 11.002296 4.112614 4.846379 2.765233 5.100122 2.812642 4.160528 5.143566 1.109982 2.190102 8.698183 8.750615 11.221373 11.751190 10.855341 9.338375 7.210668 7.228488 10.192160 10.816189 11.920828 11.883508 10.482743 11.449129 6.103609 2.276266 6.168340 1.804569 0.000000 6.239342 2.644143 4.090598 9.098830 7.104494 8.286967 10.399615 9.412156 6.776707 10.436735 9.936819 4.885522 4.852793 3.973451 6.225911 4.768640 6.149610 6.770859 2.172870 1.102731 8.590023 8.662823 10.942471 11.086289 10.271459 8.586383 6.501515 6.612313 9.913145 10.116436 11.502872 10.839693 9.237538 10.320000 7.008363 4.570225 7.858442 3.104348 2.534492 0.000000 6.225939 2.649849 4.135717 9.027802 7.104027 8.220052 10.430122 9.084617 6.775500 10.726081 9.639869 4.889981 4.863896 3.978118 6.226914 4.770455 6.149786 6.770571 2.173618 1.102787 8.324458 8.763315 10.898996 11.065028 9.846282 8.130279 6.294145 6.875799 10.282233 10.490271 11.820530 10.638397 9.044886 9.853067 7.009167 4.571186 7.857450 2.532214 3.104707 1.784501 0.000000 7.475768 3.378953 5.452795 10.510801 7.116451 9.625417 11.856367 10.703443 8.161446 12.003256 11.282918 5.794424 6.057117 4.599832 7.029183 4.996798 6.410909 7.308341 2.171607 1.105524 9.774360 10.039100 12.320007 12.550581 11.481069 9.788843 7.823262 8.150622 11.463929 11.750496 13.076621 12.245985 10.648525 11.559425 7.940708 4.451640 8.378063 2.540947 2.536845 1.795865 1.795756 0.000000 7.101400 5.028569 7.082444 10.783583 1.015782 9.342967 11.704074 11.345138 8.557772 11.796547 12.616527 4.868628 6.336911 4.067653 4.541934 2.660492 2.105315 3.373193 4.953490 6.459833 9.089154 9.229663 11.590852 12.719020 11.670816 10.630821 8.879292 8.904458 10.892965 12.117755 12.620781 13.402186 12.457880 13.091161 5.499125 2.449355 3.706977 4.573196 4.571971 6.987261 6.988142 6.777692 0.000000 6.745281 5.801244 7.296777 10.232106 1.015828 8.751748 10.989442 10.867962 8.228002 11.078337 12.244324 4.862597 6.318094 4.560509 4.045362 3.363774 2.099067 2.656389 6.116216 7.640898 8.421607 8.506669 10.736083 12.036249 11.071827 10.264399 8.697651 8.644445 10.141707 11.536459 11.806162 12.943229 12.208664 12.763760 4.763920 3.677821 2.469829 5.830416 5.833749 8.072537 8.071814 8.129078 1.743697 0.000000 0.5375982 0.1220483 0.1047873 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11459 LenP2D= 35074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.00D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.475850484872 -919.521187956187 -0.045337471315 -919.760550995051 -0.239363038864 -918.818035549637 0.942515445414 -919.835519986583 -1.017484436946 -919.924133619250 -0.088613632668 -919.926407248827 -0.002273629577 -919.926579645623 -0.000172396795 -919.926638384106 -0.000058738484 -919.926641572502 -0.000003188396 -919.926705619507 -0.000064047004 -919.926705733148 -0.000000113641 -919.926705867355 -0.000000134207 -919.926705992362 -0.000000125007 -919.926706020650 -0.000000028288 -919.926706021869 -0.000000001219 -919.926706021974 -0.000000000105 -919.926706021984 -0.000000000010 -919.926706022 18 9.169352551495e+02 -5.264405539000e+03 1.868842311341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.32841301e-01 1.37768907e+00 8.56007348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 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 1 1 -0.001770325 0.027522806 0.017837251 0.017484710 -0.014960278 -0.019916814 0.019599483 -0.045981774 -0.020189095 -0.004061853 -0.003151394 0.000828709 0.012577705 -0.007942111 -0.001970893 -0.014834252 -0.005866400 0.004750501 0.004101776 -0.006877596 0.018006406 0.009972613 -0.019387832 -0.002643152 0.019094199 -0.009313548 -0.008555316 0.003190882 0.009564230 0.009335170 0.011119402 -0.000100477 -0.008495921 0.050425646 -0.015803079 -0.006926935 -0.041915598 0.025145973 0.007058717 -0.029779902 0.008519647 0.001553951 -0.014524276 0.028188468 0.001502678 -0.009417214 -0.006958587 0.002582047 -0.033805456 0.017663522 0.006158922 0.016508335 0.015791236 -0.003444022 -0.009983660 -0.013088618 0.017923691 0.004687146 -0.004251420 -0.005044382 -0.001465191 0.012264209 -0.008333307 0.003233899 0.000146432 0.005865119 0.001575668 0.012712033 -0.008542682 0.003609142 -0.004763582 -0.005565006 -0.001371715 0.012576920 -0.008358304 -0.009401806 -0.000896802 0.000634937 0.004566465 -0.006030878 -0.005992367 0.003286520 -0.006336663 0.000488861 -0.005517951 0.002847772 0.002088537 -0.002127577 -0.005600927 0.000619693 0.005282445 0.003214246 0.003438982 0.005955532 0.002584953 0.002034410 -0.001248427 -0.002920198 0.004991571 0.001173126 -0.002382933 -0.006407302 0.006194399 -0.002709342 0.000529618 -0.004251642 -0.003762496 0.000667141 -0.001790191 0.006384891 -0.000044337 -0.010607666 -0.000846530 0.002865157 -0.000040617 0.006849780 0.005266021 0.005479129 0.001185198 0.000931148 -0.001997534 -0.003701399 -0.004228450 -0.003266894 -0.003208090 0.006093661 -0.004012825 0.000376286 0.000526670 -0.001925649 0.003304352 0.000078716 0.050425646 0.012018418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.963732216793 -919.963756625940 -0.000024409147 -919.963756610351 0.000000015589 -919.963756693946 -0.000000083595 -919.963756697857 -0.000000003910 -919.963756702525 -0.000000004669 -919.963756702688 -0.000000000163 -919.963756702724 -0.000000000035 -919.963756702729 -0.000000000005 -919.963756703 9 9.153929932642e+02 -5.177145597464e+03 1.826422152455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784049 -18.773650 -18.727405 -14.019332 -13.978245 -10.000674 -9.968699 -9.961002 -9.952943 -9.928822 -9.911266 -9.911089 -9.910027 -9.905395 -9.903182 -9.900758 -9.896734 -9.885793 -9.875235 -9.874548 -0.973743 -0.963674 -0.896136 -0.851082 -0.826155 -0.764987 -0.701245 -0.692191 -0.678411 -0.672477 -0.659092 -0.629557 -0.581228 -0.578659 -0.551857 -0.547873 -0.538277 -0.499465 -0.497567 -0.488563 -0.479752 -0.450437 -0.431654 -0.427854 -0.425612 -0.413458 -0.400686 -0.398791 -0.389334 -0.384799 -0.378116 -0.370452 -0.364213 -0.353417 -0.344899 -0.343607 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57.382098 80.071130 80.072363 105.848334 105.841686 105.841207 9.153929932642D+02 PT8284.400S Wed May 3 10:15:02 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N 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 H H -0.252836 -0.244814 -0.204982 -0.045773 -0.707053 -0.366710 -0.320909 -0.322024 -0.305184 -0.746089 -0.744030 0.096356 0.136599 0.261358 -0.304730 -0.586913 0.580848 -0.472750 -0.242652 -0.677504 0.183310 0.243660 0.179458 0.231131 0.182461 0.223167 0.231935 0.234386 0.226118 0.235366 0.218971 0.221641 0.236185 0.218405 0.262531 0.233266 0.227346 0.198042 0.202224 0.236613 0.232382 0.201420 0.304139 0.305635 0.00000 -10.00067 -9.96870 -9.96100 -9.95294 -9.92882 -9.91127 -9.91109 -9.91003 -9.90540 -9.90318 -9.90076 -9.89673 -9.88579 -9.87524 -9.87455 -0.97374 -0.96367 -0.89614 -0.85108 -0.82616 -0.76499 -0.70124 -0.69219 -0.67841 -0.67248 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0.000001061 -0.000001155 -0.000003087 -0.000004052 -0.000001961 -0.000002206 -0.000006118 256.1720999999999 AuxInfo=1/0/N:10,11,20,7,8,19,18,15,6,9,16,17,12,14,13,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s1s3s12;s2s12;s12;s14;s5s16;s15s17;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000029210 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:10,11,20,7,8,19,18,15,6,9,16,17,12,14,13,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s1s3s12;s2s12;s12;s14;s5s16;s15s17;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19309.inp" -scrdir="/scratch/" chk=000029210-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 000029210 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000040 0.087786 0.026057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.517799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1515.3666770427 248 576 248 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:10,11,20,7,8,19,18,15,6,9,16,17,12,14,13,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s1s3s12;s2s12;s12;s14;s5s16;s15s17;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275307 0.000000 2.329817 2.748734 0.000000 3.742921 7.698078 5.099185 0.000000 6.361318 4.897664 6.620483 9.982518 0.000000 2.416431 6.594520 4.205897 1.484468 8.522072 0.000000 4.842416 8.960053 6.411380 1.486140 10.845850 2.484932 0.000000 4.441330 8.074003 5.511064 1.488436 10.580863 2.474887 2.485016 0.000000 1.484284 5.243520 2.712783 2.476461 7.837966 1.534167 3.730640 3.214212 0.000000 5.141232 9.128393 6.631909 2.522063 10.944419 3.161460 1.540753 3.815859 4.118049 0.000000 5.650131 8.955290 6.301528 2.525670 11.897023 3.799957 3.182663 1.540727 4.273934 4.309024 0.000000 2.388506 2.416344 2.466859 6.123259 4.265593 4.789988 7.217508 6.695908 3.754284 7.402950 7.856138 0.000000 1.422862 2.875551 1.255189 4.913596 5.745925 3.734043 6.118178 5.461128 2.456332 6.347625 6.506508 1.480898 0.000000 3.750811 1.391952 3.048961 7.435002 3.736082 6.160515 8.587050 7.922301 5.005052 8.747230 8.993362 1.437727 2.561285 0.000000 2.700462 3.701277 3.709204 6.270913 3.715794 4.814499 7.163513 6.944637 4.182654 7.333854 8.264286 1.423687 2.517081 2.442233 0.000000 4.858002 2.457048 4.456890 8.593967 2.440812 7.238611 9.664918 9.109838 6.224917 9.798050 10.262868 2.476581 3.848754 1.414510 2.807005 0.000000 5.012031 3.751916 5.246090 8.680917 1.391602 7.239084 9.603805 9.275703 6.479503 9.724762 10.558483 2.873996 4.354375 2.466690 2.441217 1.421452 0.000000 4.096459 4.231645 4.932251 7.597045 2.446689 6.122849 8.411768 8.261940 5.576859 8.546316 9.618393 2.478468 3.819893 2.840266 1.399366 2.454221 1.425775 0.000000 5.751700 1.477375 4.116250 9.142626 5.122244 8.065853 10.421596 9.465362 6.697919 10.571061 10.283213 3.775703 4.352434 2.471513 4.913718 2.861633 4.283025 5.136740 0.000000 6.387054 2.402565 4.347754 9.410473 6.648432 8.521243 10.752991 9.626615 7.055957 10.911684 10.236521 4.805889 4.971723 3.720679 6.101349 4.355613 5.773781 6.519876 1.526305 0.000000 2.591020 6.679437 4.528653 2.171320 8.245327 1.115878 3.060114 2.620357 2.174782 3.999011 4.130830 4.766340 3.904857 6.136742 4.634660 7.115757 7.014198 5.859140 8.133612 8.684654 0.000000 2.662347 6.897397 4.672790 2.124167 8.362577 1.104255 2.518885 3.384868 2.157195 2.749183 4.634710 4.905160 4.037877 6.318452 4.706292 7.286571 7.138281 5.931462 8.371980 8.941127 1.781602 0.000000 5.035570 9.278951 6.881950 2.163880 10.686744 2.701948 1.120229 2.943565 4.172098 2.190174 3.893709 7.344559 6.406986 8.758062 7.088094 9.726764 9.514363 8.241116 10.753959 11.214978 2.923555 2.572144 0.000000 5.769849 9.781491 7.154750 2.104164 11.873913 3.401961 1.105309 2.540320 4.543681 2.161454 2.737257 8.158144 6.985661 9.498033 8.178084 10.622187 10.615395 9.446275 11.225013 11.454315 3.890989 3.597533 1.781784 0.000000 5.004555 8.754839 6.322293 2.162910 10.866431 2.949582 2.683505 1.119987 3.976796 4.195485 2.190862 7.219473 6.119786 8.484166 7.294490 9.581427 9.619540 8.533595 10.152587 10.407778 2.736375 3.737454 2.735226 2.644726 0.000000 3.924289 7.231407 4.764065 2.107329 9.915245 2.514361 3.399844 1.105878 2.826858 4.618042 2.162901 6.002015 4.772625 7.143887 6.371729 8.347185 8.600810 7.686550 8.584883 8.726368 2.475066 3.589596 3.788043 3.614696 1.780775 0.000000 2.123781 5.152836 2.540412 2.746605 8.229179 2.206114 4.189585 2.970790 1.105072 4.798162 3.865716 4.052344 2.658560 5.137655 4.705919 6.435810 6.854032 6.089413 6.545178 6.729886 2.588945 3.098291 4.698289 4.806935 3.817187 2.285402 0.000000 2.127625 5.391901 2.801154 2.776509 8.220904 2.189215 3.853837 3.738761 1.104320 3.860947 4.520673 4.122788 2.794399 5.275647 4.653028 6.528053 6.861462 6.027822 6.803545 7.057279 3.100313 2.484004 4.488865 4.638729 4.630333 3.532152 1.786871 0.000000 4.535141 8.491193 6.158007 2.825030 10.033044 2.913619 2.205604 4.275350 3.760992 1.105297 5.015169 6.665324 5.740590 8.012029 6.503314 8.988100 8.849106 7.660784 9.929447 10.379162 3.773238 2.179016 2.576715 3.098629 4.676311 4.890661 4.634810 3.467788 0.000000 5.365973 9.074330 6.497383 2.774554 11.318803 3.580891 2.181225 3.982962 4.195788 1.103832 4.153704 7.584573 6.412910 8.849345 7.704667 9.983796 10.053849 8.971685 10.475552 10.675970 4.557460 3.348447 3.106380 2.500756 4.585850 4.739463 4.761295 3.707663 1.785792 0.000000 6.144464 10.170542 7.716518 3.473381 11.740540 4.135463 2.189212 4.629144 5.192808 1.106311 5.020498 8.372641 7.384505 9.733650 8.195641 10.729786 10.570108 9.342633 11.614459 11.987113 4.853080 3.627144 2.509218 2.502087 4.831089 5.527523 5.882755 4.949752 1.784815 1.797320 0.000000 6.353505 9.859131 7.164470 2.830149 12.645911 4.272154 2.942944 2.205866 4.956759 3.974318 1.105176 8.647851 7.312466 9.842369 8.963318 11.093441 11.319295 10.308399 11.213805 11.190775 4.674124 4.917683 3.673190 2.162243 2.576020 3.099991 4.731145 5.087721 4.860700 3.813881 4.484785 0.000000 5.505114 8.499533 5.807188 2.777212 11.788970 3.954415 3.609733 2.180928 4.063996 4.430715 1.103703 7.619200 6.192576 8.672536 8.184347 10.002251 10.419565 9.570846 9.782311 9.619148 4.484835 4.780948 4.500218 3.296116 3.106627 2.503881 3.580575 4.100470 5.068458 4.026638 5.243342 1.786019 0.000000 6.314135 9.380623 6.828199 3.476289 12.398685 4.611199 4.151299 2.188665 5.023422 5.372602 1.106237 8.404750 7.083046 9.476168 8.851124 10.739180 11.072512 10.180347 10.653172 10.545127 4.743154 5.527427 4.714351 3.640349 2.511410 2.500757 4.443563 5.385793 6.075724 5.251841 6.036707 1.784651 1.796975 0.000000 2.266154 4.567751 3.940295 5.478796 4.604218 3.997022 6.251030 6.229893 3.657135 6.442046 7.612692 2.156231 2.686557 3.424688 1.092540 3.899464 3.433871 2.162121 5.876783 6.961830 3.784259 3.780939 6.094700 7.287997 6.505300 5.779026 4.332855 4.198651 5.610867 6.912783 7.256346 8.232553 7.626549 8.246151 0.000000 5.855221 2.717363 5.158532 9.575472 2.664834 8.254072 10.685798 10.045967 7.168907 10.808851 11.143704 3.469221 4.738355 2.181012 3.901069 1.094125 2.172669 3.441378 2.510770 4.028556 8.143714 8.335800 10.781661 11.624487 10.545678 9.240554 7.301135 7.427261 10.007249 10.944964 11.755537 12.006076 10.833892 11.583436 4.993557 0.000000 4.700366 5.327360 5.865401 7.929237 2.693668 6.445680 8.591380 8.636937 6.138724 8.712024 10.059992 3.465862 4.687219 3.936098 2.170279 3.450277 2.190689 1.095846 6.207972 7.608723 6.106301 6.130946 8.290463 9.645983 8.795484 8.149679 6.741845 6.622553 7.795894 9.248200 9.412562 10.680577 10.105869 10.638660 2.497688 4.349581 0.000000 6.186131 2.123948 4.750859 9.620380 4.835580 8.497695 10.918592 9.841474 7.213444 11.182661 10.723327 4.109975 4.849132 2.764861 5.093955 2.811405 4.156606 5.137273 1.110027 2.190442 8.424191 8.842481 11.169590 11.722048 10.440572 8.907396 7.013547 7.464536 10.546914 11.162002 12.222360 11.689519 10.303192 11.017003 6.096722 2.277218 6.161462 0.000000 6.208415 2.123823 4.719362 9.696575 4.838316 8.571943 10.898018 10.156426 7.223291 10.911175 11.002296 4.112614 4.846379 2.765233 5.100123 2.812643 4.160528 5.143566 1.109982 2.190101 8.698184 8.750615 11.221374 11.751190 10.855342 9.338374 7.210668 7.228488 10.192160 10.816189 11.920828 11.883508 10.482743 11.449129 6.103609 2.276267 6.168340 1.804569 0.000000 6.239342 2.644143 4.090598 9.098830 7.104494 8.286967 10.399614 9.412155 6.776706 10.436735 9.936819 4.885522 4.852792 3.973451 6.225912 4.768640 6.149610 6.770859 2.172871 1.102730 8.590022 8.662823 10.942470 11.086289 10.271459 8.586382 6.501515 6.612312 9.913145 10.116436 11.502871 10.839692 9.237537 10.319999 7.008362 4.570226 7.858442 3.104349 2.534492 0.000000 6.225938 2.649849 4.135717 9.027802 7.104027 8.220052 10.430122 9.084617 6.775499 10.726081 9.639868 4.889980 4.863896 3.978117 6.226914 4.770455 6.149785 6.770570 2.173618 1.102788 8.324457 8.763314 10.898995 11.065028 9.846282 8.130278 6.294145 6.875798 10.282233 10.490270 11.820529 10.638397 9.044885 9.853067 7.009166 4.571186 7.857449 2.532215 3.104707 1.784501 0.000000 7.475768 3.378953 5.452796 10.510801 7.116451 9.625417 11.856367 10.703443 8.161446 12.003257 11.282919 5.794424 6.057118 4.599832 7.029184 4.996798 6.410909 7.308341 2.171607 1.105525 9.774361 10.039100 12.320007 12.550582 11.481070 9.788843 7.823263 8.150622 11.463929 11.750497 13.076621 12.245985 10.648525 11.559425 7.940708 4.451641 8.378063 2.540948 2.536845 1.795866 1.795757 0.000000 7.101400 5.028569 7.082445 10.783583 1.015782 9.342967 11.704074 11.345138 8.557772 11.796547 12.616527 4.868628 6.336911 4.067653 4.541935 2.660491 2.105315 3.373193 4.953490 6.459833 9.089154 9.229662 11.590851 12.719020 11.670815 10.630821 8.879292 8.904458 10.892965 12.117755 12.620780 13.402186 12.457880 13.091160 5.499124 2.449355 3.706977 4.573195 4.571972 6.987261 6.988142 6.777692 0.000000 6.745281 5.801243 7.296778 10.232107 1.015827 8.751749 10.989442 10.867963 8.228002 11.078337 12.244325 4.862597 6.318094 4.560509 4.045362 3.363774 2.099067 2.656390 6.116215 7.640897 8.421608 8.506669 10.736083 12.036250 11.071828 10.264399 8.697652 8.644445 10.141707 11.536460 11.806162 12.943230 12.208664 12.763760 4.763920 3.677821 2.469830 5.830415 5.833749 8.072537 8.071814 8.129078 1.743696 0.000000 C15H24N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:10,11,20,7,8,19,18,15,6,9,16,17,12,14,13,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:44OOO1NNCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s7;s8;;s1s3s12;s2s12;s12;s14;s5s16;s15s17;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s18;s19;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5375982 0.1220483 0.1047873 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= 14196 NPrTT= 71368 LenC2= 11459 LenP2D= 35074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.00D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 236 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -919.534018670828 -919.539869014022 -0.005850343193 -919.775693201648 -0.235824187627 -918.938534528890 0.837158672758 -919.894049117469 -0.955514588579 -919.960419530737 -0.066370413268 -919.963584954475 -0.003165423738 -919.963782643419 -0.000197688944 -919.963844923638 -0.000062280218 -919.963852829440 -0.000007905803 -919.963745833574 0.000106995866 -919.963745862298 -0.000000028724 -919.963746160058 -0.000000297759 -919.963746281253 -0.000000121195 -919.963746330793 -0.000000049540 -919.963746332951 -0.000000002158 -919.963746333157 -0.000000000206 -919.963746333189 -0.000000000033 -919.963746333 18 9.153930665299e+02 -5.177145688890e+03 1.826422198984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605164. IVT= 207038 IEndB= 207038 NGot= 4160749568 MDV= 3683863405 LenX= 3683863405 LenY= 3683801460 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411022. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.62D+02 1.60D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.06D+02 3.38D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.89D-01 6.26D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.53D-04 1.87D-03. 67 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.90D-08 1.01D-05. 7 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.52D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.56D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 604 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.462 -18.028 219.691 -5.722 5.936 125.946 424.366 -54.903 420.256 -15.389 27.740 197.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2331.500S Wed May 3 10:20:14 2017 -18.78404 -18.77364 -18.72741 -14.01933 -13.97823 -10.00068 -9.96871 -9.96100 -9.95294 -9.92883 -9.91126 -9.91109 -9.91003 -9.90540 -9.90319 -9.90076 -9.89674 -9.88578 -9.87523 -9.87455 -0.97374 -0.96367 -0.89614 -0.85108 -0.82615 -0.76500 -0.70124 -0.69219 -0.67841 -0.67248 -0.65909 -0.62956 -0.58123 -0.57866 -0.55186 -0.54787 -0.53828 -0.49947 -0.49757 -0.48857 -0.47975 -0.45044 -0.43165 -0.42786 -0.42561 -0.41346 -0.40069 -0.39879 -0.38933 -0.38480 -0.37812 -0.37045 -0.36421 -0.35342 -0.34489 -0.34360 -0.33939 -0.33509 -0.32654 -0.32496 -0.32322 -0.31300 -0.30910 -0.30332 -0.30023 -0.29093 -0.28437 -0.28119 -0.27596 -0.27284 -0.25201 -0.22617 -0.19937 -0.19346 -0.17745 -0.15216 -0.05531 -0.02364 0.02906 0.04774 0.05800 0.06947 0.09048 0.09303 0.09368 0.09656 0.09909 0.10115 0.11355 0.12547 0.12626 0.12645 0.13356 0.13986 0.15391 0.15487 0.15860 0.16208 0.16596 0.16762 0.17273 0.17597 0.18261 0.18328 0.18805 0.18831 0.19335 0.19486 0.19582 0.20292 0.20865 0.21371 0.21721 0.22316 0.22872 0.23351 0.24144 0.24781 0.25802 0.26818 0.27317 0.27463 0.27588 0.28120 0.28499 0.29110 0.29522 0.29998 0.30532 0.30780 0.31194 0.31822 0.32636 0.33026 0.34314 0.34980 0.35276 0.35720 0.36756 0.37589 0.38100 0.38676 0.39598 0.40113 0.40469 0.41340 0.41712 0.42200 0.42725 0.43338 0.43827 0.45071 0.45262 0.45818 0.46849 0.47115 0.48152 0.49852 0.50243 0.51124 0.52549 0.53379 0.54951 0.55683 0.56728 0.57576 0.62197 0.64336 0.66018 0.69217 0.69651 0.72627 0.74490 0.75200 0.77868 0.79594 0.80406 0.81259 0.82262 0.84442 0.86312 0.87021 0.87559 0.89597 0.90109 0.90914 0.91670 0.92830 0.94294 0.95609 0.95948 0.97527 0.98447 0.98802 1.01735 1.04196 1.05075 1.05728 1.07303 1.07707 1.07776 1.08483 1.08586 1.08771 1.09797 1.10482 1.10939 1.12220 1.13767 1.15550 1.17350 1.17856 1.19616 1.21669 1.23463 1.24913 1.29244 1.30164 1.31957 1.35210 1.37465 1.41455 1.42689 1.47779 1.52811 1.71590 1.78650 1.82299 22.27828 22.50121 22.50536 22.51719 22.54284 22.56214 22.58661 22.60893 22.63392 22.63871 22.65168 22.65838 22.70451 22.71811 22.79105 31.48315 31.54649 41.54335 41.57667 41.59095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N N 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 H H -0.313175 -0.224629 -0.237231 -0.108081 -0.693998 -0.384380 -0.323991 -0.327144 -0.254706 -0.670822 -0.671186 0.085811 0.184184 0.248909 -0.284647 -0.585680 0.550776 -0.450522 -0.246885 -0.679332 0.207687 0.214365 0.186382 0.203844 0.187796 0.210507 0.221525 0.233871 0.210145 0.228712 0.204131 0.205849 0.230587 0.205339 0.273120 0.237653 0.220046 0.204775 0.205246 0.239911 0.237821 0.198221 0.307521 0.311678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.313175 -0.224629 -0.237231 -0.108081 -0.074800 0.037672 0.066235 0.071159 0.200689 -0.027835 -0.029411 0.085811 0.184184 0.248909 -0.011527 -0.348027 0.550776 -0.230476 0.163136 -0.003379 0.00000 1.59497489e+00 -1.31585062e+00 -4.74241514e-01 2.70461654e+02 -1.80280850e+01 2.19691404e+02 -5.72197862e+00 5.93558844e+00 1.25946458e+02 -8.9365 -0.7788 -0.0007 0.0003 0.0008 2.4655 5.5619 22.6061 33.6545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.5115 22.5162 33.6189 34.6324 65.2696 67.8431 71.7753 88.0416 89.8902 109.0054 114.6982 140.9908 170.0282 185.9150 212.4292 218.6150 223.1221 238.0332 279.1667 285.3475 297.3338 302.8788 316.3330 348.0522 363.8680 393.5925 396.8931 398.6119 419.9483 456.3117 458.2791 487.6499 563.5637 572.3728 617.2425 631.5759 674.7070 724.0532 734.6247 750.1255 779.1772 788.1084 796.1472 809.3793 811.5021 825.0431 846.9493 866.8988 910.6862 922.3720 970.5738 973.1358 988.8284 1010.9321 1026.6468 1055.3034 1060.9100 1063.4164 1075.7884 1084.9456 1093.9873 1115.4945 1122.7456 1131.1540 1142.4847 1162.0993 1189.1981 1208.0130 1224.4527 1228.3688 1260.9427 1270.2773 1273.4293 1285.0303 1290.5740 1321.7808 1331.3786 1362.1046 1362.2267 1366.6469 1382.8982 1386.3972 1387.3446 1396.8340 1405.7427 1439.6237 1457.7721 1460.6166 1462.8862 1469.3140 1472.8439 1475.3170 1480.5942 1485.1809 1487.1747 1487.4619 1492.1321 1513.4239 1568.5683 1624.1367 1630.6492 1645.0375 2849.1336 2858.5363 2901.7222 2948.2418 2981.6796 2983.3822 2998.6875 3008.0454 3012.6158 3025.0032 3034.4937 3046.2560 3073.5173 3075.3514 3082.6770 3091.6958 3093.4992 3095.8785 3111.7366 3133.4301 3152.5086 3182.3983 3564.1380 3704.4759 3.4087 4.2848 6.9211 3.6962 3.1185 2.8455 4.1854 2.2428 3.0158 2.9469 1.8110 2.8773 2.0928 2.0542 2.2972 4.0453 1.3531 1.2746 2.5067 2.5454 2.9541 4.2376 3.0803 4.4923 3.8246 1.1065 3.1594 1.2522 3.3238 2.7824 2.7864 2.9478 5.0922 5.5799 6.2849 5.7449 2.8966 5.4792 3.3312 2.4511 1.9461 1.2563 1.1634 1.6841 1.6607 1.3647 1.6897 3.3665 2.4322 3.7837 1.3593 2.6666 2.3169 7.4371 2.5699 1.5960 2.4877 1.7976 1.9078 2.1858 2.7918 2.1976 1.6970 1.4264 1.6318 1.3721 2.2639 2.2770 2.4662 1.9770 1.1492 1.5117 1.1258 1.2242 1.2434 1.3827 2.2145 1.5281 1.3459 1.3548 1.4649 1.2384 1.2441 1.6129 2.8190 3.3785 1.0392 1.0566 1.0518 1.0614 1.0652 1.0870 1.0536 1.0701 1.0729 1.1033 1.0763 3.2559 7.7725 7.2770 5.0936 1.3040 1.0721 1.0714 1.0702 1.0549 1.0357 1.0357 1.0366 1.1075 1.0574 1.0875 1.0871 1.0902 1.0989 1.0980 1.1070 1.1003 1.1003 1.0987 1.1012 1.0902 1.0900 1.0940 1.0449 1.1040 0.0000 0.0013 0.0046 0.0026 0.0078 0.0077 0.0127 0.0102 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