Gaussian 09 GINC-KIMIK2075 CBGUSER 000198621 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 521.9884399999997 0 1 AuxInfo=1/0/N:9,10,15,14,20,21,22,11,7,17,13,8,18,19,12,23,16,1,2,4,5,6,3/E:(1,2)(5,6)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39IIOOOO1CC3CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s4s8;s3s11;s12;s13s14;s3;;s1s16;s2s16;s17s18;s17s19;s17;s5s6s22;s7;s9;s9;s9;s10;s10;s10;s11;s14;s15;s20;s21;s22;s22;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24301.inp" -scrdir="/scratch/" chk=000198621.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198621 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 39 127 127 16 16 16 16 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 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 5 5 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 16 16 17 17 17 18 19 20 21 22 22 22 18 19 13 16 12 38 23 39 23 8 9 10 24 11 12 25 26 27 28 29 30 13 31 14 15 15 32 33 18 19 20 21 22 20 21 34 35 23 36 37 2.0984 2.0989 1.4117 1.3733 1.3794 0.9876 1.3758 0.9956 1.2068 1.5148 1.5333 1.5333 1.1245 1.3943 1.4174 1.0956 1.0949 1.0965 1.0962 1.0953 1.0952 1.4027 1.0898 1.4006 1.3955 1.3976 1.086 1.0885 1.4011 1.4126 1.4021 1.4067 1.5011 1.3963 1.3862 1.0998 1.0938 1.5036 1.1171 1.1161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 23 8 8 8 9 9 10 7 7 11 7 7 7 25 25 26 7 7 7 28 28 29 8 8 13 4 4 8 3 3 11 12 12 15 13 13 14 3 3 18 20 20 21 1 1 16 2 2 16 17 17 18 17 17 19 17 17 17 23 23 36 5 5 6 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 16 38 39 9 10 24 10 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 8 14 14 11 15 15 15 32 32 14 33 33 18 19 19 21 22 22 16 20 20 16 21 21 18 34 34 19 35 35 23 36 37 36 37 37 6 22 22 120.6797 111.7612 112.9429 110.2049 110.4887 108.4481 111.5401 108.0498 108.0003 121.9723 120.545 117.4817 112.0978 111.1148 111.1269 107.4857 107.0656 107.7269 111.1293 111.0132 112.0832 107.6096 107.4042 107.3844 119.0413 120.7486 120.2093 115.5063 121.4784 123.0152 120.4303 115.4965 123.5522 119.0376 120.8684 120.0935 117.8594 120.5309 121.6096 128.4255 111.9163 119.5832 119.7992 120.3742 119.8114 124.6024 115.7669 119.5622 119.2002 120.0232 120.7751 120.6844 119.1316 120.1812 119.5738 120.1438 120.2816 111.7841 109.8596 111.4373 108.6051 109.8508 105.0527 120.1493 109.4598 130.3745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 38 38 39 39 9 9 10 10 24 24 8 8 8 10 10 10 24 24 24 8 8 8 9 9 9 24 24 24 7 7 12 12 7 7 11 11 8 8 31 31 4 4 8 8 3 3 11 11 12 12 32 32 3 3 19 19 3 3 18 18 21 21 22 22 20 20 22 22 20 20 20 21 21 21 1 1 16 16 2 2 16 16 17 17 36 36 37 37 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 13 13 16 16 12 12 23 23 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 11 15 18 19 8 14 6 22 11 12 11 12 11 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 4 14 4 14 3 15 3 15 15 32 15 32 14 33 14 33 13 33 13 33 1 20 1 20 2 21 2 21 18 34 18 34 19 35 19 35 23 36 37 23 36 37 17 34 17 34 17 35 17 35 5 6 5 6 5 6 -60.3711 127.6182 -27.2479 155.9584 -179.549 0.318 0.932 179.608 61.6718 -117.9684 -62.0501 118.3096 179.759 0.1187 -64.4708 175.2366 55.2941 58.639 -61.6537 178.4039 177.1972 56.9045 -63.0379 -56.0204 -175.7488 64.1683 -178.9683 61.3033 -58.7796 62.444 -57.2845 -177.3674 -178.7958 0.8862 0.855 -179.463 -0.3518 179.7834 179.9921 0.1274 -172.6253 -1.2831 7.6909 179.0331 179.3881 -0.3555 -0.755 179.5014 172.3795 -7.6427 0.6473 -179.3749 0.3648 -179.6128 -179.8896 0.1329 -1.4984 -178.3559 175.0809 -1.7766 -1.4258 178.1237 -178.5376 1.0118 -0.1433 179.2522 178.4393 -2.1652 -0.6361 179.6831 -179.2267 1.0925 55.1501 -65.4908 178.5025 -126.2675 113.0916 -2.915 -175.7729 4.8379 1.3551 -178.034 179.7457 -0.574 0.1999 179.8802 126.1996 -55.3033 -112.4312 66.0659 1.9543 -179.5486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 71377 LenC2= 12183 LenP2D= 38361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 4.33D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00085 0.00236 0.00327 0.00336 0.00704 0.01480 0.01538 0.01793 0.01897 0.01970 0.01999 0.02014 0.02036 0.02041 0.02076 0.02087 0.02097 0.02102 0.02110 0.02121 0.02126 0.02153 0.02170 0.02220 0.02588 0.02849 0.03961 0.04145 0.04812 0.05226 0.05411 0.05502 0.05549 0.05559 0.05687 0.06441 0.09940 0.13299 0.14078 0.14321 0.15423 0.15636 0.15735 0.15984 0.16000 0.16001 0.16002 0.16003 0.16007 0.16021 0.16053 0.16076 0.16195 0.16366 0.18177 0.19212 0.21408 0.22301 0.22677 0.23507 0.23621 0.23932 0.24528 0.24740 0.24949 0.25000 0.25061 0.25103 0.25174 0.25467 0.26199 0.29073 0.29117 0.30843 0.31126 0.31236 0.31815 0.31956 0.32002 0.32681 0.33750 0.34078 0.34112 0.34203 0.34219 0.34261 0.34294 0.34394 0.34863 0.35009 0.35279 0.40820 0.40972 0.41832 0.42713 0.44013 0.44577 0.45335 0.45362 0.45634 0.46268 0.46598 0.47625 0.48253 0.48668 0.49765 0.50002 0.51609 0.55922 0.96148 RFO step: Lambda=-2.10603828D-08. 1 2 3 0.00161240 0.00000141 0.00000000 0.00000093 0.00000001 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 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 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 4.04798 4.04818 2.70878 2.64780 2.67366 1.86837 2.64411 1.88330 2.36166 2.89099 2.93602 2.93035 2.08718 2.67650 2.68341 2.09076 2.09010 2.08755 2.08789 2.08979 2.09087 2.66053 2.06968 2.67590 2.65976 2.66157 2.07460 2.06582 2.68532 2.68043 2.67849 2.67315 2.88837 2.66233 2.66672 2.06646 2.06705 2.87910 2.09180 2.07887 2.08582 1.92713 1.91126 1.92994 1.95418 1.87254 1.93733 1.88141 1.88522 2.11209 2.11568 2.05519 1.93845 1.92811 1.93828 1.88523 1.88203 1.88986 1.94057 1.92377 1.94804 1.88951 1.88235 1.87729 2.10722 2.08152 2.09444 2.04516 2.12226 2.11576 2.15263 2.01267 2.11789 2.10064 2.09816 2.08439 2.06966 2.08996 2.12356 2.11226 2.10394 2.06255 2.08479 2.10678 2.09138 2.08585 2.08199 2.11512 2.08667 2.08407 2.11231 2.09421 2.08843 2.10048 2.09736 2.09521 2.09061 1.96185 1.91156 1.93291 1.86358 1.90412 1.88715 2.13628 1.94097 2.20594 -0.00913 3.13349 -1.59108 1.65341 -3.13549 0.00795 0.00745 -3.13773 1.21013 -1.90812 -0.96012 2.20481 -3.02565 0.13928 -1.08489 3.10670 1.00942 1.09497 -0.99662 -3.09390 -3.12682 1.06477 -1.03252 -0.99069 -3.08615 1.11204 3.12637 1.03090 -1.05409 1.06729 -1.02817 -3.11316 -3.12182 0.01918 -0.00278 3.13822 -0.01617 3.12358 -3.13516 0.00459 -3.14065 -0.00015 0.00154 -3.14114 3.13617 -0.00407 -0.00349 3.13945 -3.14125 -0.00019 0.00134 -3.14078 0.00045 -3.14060 3.14070 -0.00035 0.06909 -3.04940 3.11015 -0.00833 -0.07461 3.04906 -3.11618 0.00749 0.00216 3.13195 3.12060 -0.03280 -0.00298 3.13482 -3.12163 0.01618 1.01097 -1.05755 -3.13735 -2.15387 2.06080 -0.01900 -3.11494 0.03854 0.00360 -3.12611 3.12175 -0.01606 -0.00194 -3.13975 2.05842 -1.08694 -2.12824 1.00959 -0.09265 3.04518 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00002 0.00002 -0.00003 0.00001 0.00019 0.00019 0.00017 0.00017 -0.00002 -0.00008 0.00000 -0.00006 0.00000 0.00007 -0.00004 0.00003 0.00011 0.00009 0.00015 0.00013 -0.00035 -0.00031 -0.00039 -0.00039 -0.00035 -0.00044 -0.00014 -0.00021 -0.00014 -0.00021 -0.00014 -0.00012 -0.00008 -0.00006 -0.00197 -0.00183 -0.00205 -0.00191 -0.00185 -0.00171 4.04801 4.04823 2.70863 2.64765 2.67371 1.86838 2.64402 1.88329 2.36171 2.89099 2.93598 2.93038 2.08718 2.67653 2.68338 2.09077 2.09010 2.08756 2.08789 2.08979 2.09088 2.66051 2.06970 2.67592 2.65978 2.66155 2.07460 2.06583 2.68539 2.68040 2.67851 2.67312 2.88841 2.66230 2.66673 2.06647 2.06705 2.87906 2.09178 2.07888 2.08608 1.92709 1.91127 1.93007 1.95402 1.87254 1.93737 1.88143 1.88518 2.11200 2.11576 2.05521 1.93857 1.92808 1.93827 1.88519 1.88199 1.88985 1.94053 1.92379 1.94802 1.88951 1.88232 1.87736 2.10721 2.08148 2.09450 2.04520 2.12223 2.11575 2.15262 2.01269 2.11788 2.10064 2.09818 2.08437 2.06967 2.08991 2.12360 2.11223 2.10404 2.06248 2.08478 2.10676 2.09141 2.08586 2.08195 2.11515 2.08667 2.08400 2.11237 2.09421 2.08841 2.10051 2.09735 2.09525 2.09058 1.96174 1.91153 1.93284 1.86362 1.90419 1.88727 2.13631 1.94105 2.20582 -0.00871 3.13380 -1.59205 1.65247 -3.13559 0.00791 0.00756 -3.13749 1.20848 -1.91004 -0.96181 2.20285 -3.02720 0.13746 -1.08490 3.10669 1.00944 1.09489 -0.99671 -3.09396 -3.12692 1.06466 -1.03259 -0.99110 -3.08656 1.11155 3.12587 1.03040 -1.05467 1.06677 -1.02869 -3.11376 -3.12201 0.01896 -0.00271 3.13826 -0.01601 3.12369 -3.13525 0.00444 -3.14074 -0.00012 0.00148 -3.14108 3.13624 -0.00399 -0.00337 3.13958 -3.14120 -0.00018 0.00129 -3.14087 0.00044 -3.14058 3.14068 -0.00034 0.06928 -3.04921 3.11033 -0.00816 -0.07463 3.04897 -3.11618 0.00743 0.00216 3.13202 3.12056 -0.03277 -0.00287 3.13491 -3.12148 0.01631 1.01062 -1.05786 -3.13775 -2.15426 2.06045 -0.01944 -3.11508 0.03833 0.00346 -3.12632 3.12162 -0.01618 -0.00201 -3.13981 2.05645 -1.08877 -2.13029 1.00768 -0.09450 3.04346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.008009 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.304776e-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 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 16 16 17 17 17 18 19 20 21 22 22 22 18 19 13 16 12 38 23 39 23 8 9 10 24 11 12 25 26 27 28 29 30 13 31 14 15 15 32 33 18 19 20 21 22 20 21 34 35 23 36 37 2.1421 2.1422 1.4334 1.4012 1.4148 0.9887 1.3992 0.9966 1.2497 1.5298 1.5537 1.5507 1.1045 1.4163 1.42 1.1064 1.106 1.1047 1.1049 1.1059 1.1064 1.4079 1.0952 1.416 1.4075 1.4084 1.0978 1.0932 1.421 1.4184 1.4174 1.4146 1.5285 1.4088 1.4112 1.0935 1.0938 1.5236 1.1069 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 12 23 8 8 8 9 9 10 7 7 11 7 7 7 25 25 26 7 7 7 28 28 29 8 8 13 4 4 8 3 3 11 12 12 15 13 13 14 3 3 18 20 20 21 1 1 16 2 2 16 17 17 18 17 17 19 17 17 17 23 23 36 5 5 6 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 16 38 39 9 10 24 10 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 8 14 14 11 15 15 15 32 32 14 33 33 18 19 19 21 22 22 16 20 20 16 21 21 18 34 34 19 35 35 23 36 37 36 37 37 6 22 22 119.5086 110.4164 109.5069 110.5775 111.9665 107.2884 111.0007 107.7966 108.0152 121.0137 121.2195 117.7539 111.0651 110.4725 111.0553 108.0159 107.8326 108.2808 111.1862 110.2238 111.6146 108.2608 107.8507 107.5611 120.7349 119.2625 120.0026 117.1791 121.5967 121.2242 123.3365 115.3174 121.346 120.3577 120.2155 119.4267 118.5829 119.7459 121.6712 121.0234 120.5471 118.1755 119.4496 120.7098 119.8273 119.5103 119.2894 121.1872 119.5573 119.4082 121.0266 119.9895 119.6582 120.3488 120.1699 120.0467 119.7831 112.4059 109.5246 110.7474 106.775 109.0982 108.126 122.3996 111.2092 126.3908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 38 38 39 39 9 9 10 10 24 24 8 8 8 10 10 10 24 24 24 8 8 8 9 9 9 24 24 24 7 7 12 12 7 7 11 11 8 8 31 31 4 4 8 8 3 3 11 11 12 12 32 32 3 3 19 19 3 3 18 18 21 21 22 22 20 20 22 22 20 20 20 21 21 21 1 1 16 16 2 2 16 16 17 17 36 36 37 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 13 13 16 16 12 12 23 23 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 11 15 18 19 8 14 6 22 11 12 11 12 11 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 4 14 4 14 3 15 3 15 15 32 15 32 14 33 14 33 13 33 13 33 1 20 1 20 2 21 2 21 18 34 18 34 19 35 19 35 23 36 37 23 36 37 17 34 17 34 17 35 17 35 5 6 5 6 5 -0.5229 179.5358 -91.1623 94.7335 -179.6503 0.4558 0.4268 -179.7789 69.3354 -109.3275 -55.011 126.3261 -173.3571 7.98 -62.1596 178.0009 57.8354 62.7374 -57.1021 -177.2676 -179.1539 61.0067 -59.1588 -56.7622 -176.8236 63.7153 179.1275 59.0662 -60.395 61.1513 -58.9101 -178.3712 -178.8672 1.099 -0.1593 179.8068 -0.9263 178.968 -179.6314 0.263 -179.9461 -0.0083 0.088 -179.9742 179.6895 -0.233 -0.2002 179.8773 -179.9805 -0.0107 0.077 -179.9532 0.026 -179.9432 179.9491 -0.0201 3.9583 -174.7178 178.1987 -0.4774 -4.2747 174.6981 -178.5437 0.4291 0.1238 179.4475 178.7971 -1.8791 -0.1709 179.6121 -178.8561 0.9269 57.9242 -60.5933 -179.757 -123.4074 118.0751 -1.0887 -178.4728 2.2081 0.2061 -179.1129 178.8634 -0.9202 -0.111 -179.8945 117.9385 -62.2772 -121.9389 57.8454 -5.3084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 521.9884399999997 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9.3646 -764.1615 -491.1503 -47.6657 -429.7222 -1765.7452 -2047.4113 -967.0019 -211.8751 -43.0683 -189.3592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521.9884399999997 AuxInfo=1/0/N:9,10,15,14,20,21,22,11,7,17,13,8,18,19,12,23,16,1,2,4,5,6,3/E:(1,2)(5,6)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39IIOOOO1CC3CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s4s8;s3s11;s12;s13s14;s3;;s1s16;s2s16;s17s18;s17s19;s17;s5s6s22;s7;s9;s9;s9;s10;s10;s10;s11;s14;s15;s20;s21;s22;s22;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.162213 0.000000 3.268030 3.256168 0.000000 6.948207 7.065447 5.643930 0.000000 7.152018 7.060050 7.443435 10.787153 0.000000 5.493342 7.371657 6.722750 10.227234 2.322397 0.000000 5.993815 6.141532 5.065954 2.859717 8.237429 7.852773 0.000000 5.136608 5.241319 3.788862 2.419413 8.407013 7.880738 1.529847 0.000000 5.541618 7.035068 5.515382 3.826515 7.890770 7.202104 1.553675 2.534791 0.000000 6.677893 5.666319 5.416701 4.052924 7.480843 7.526894 1.550676 2.553392 2.558388 0.000000 4.099753 4.183682 2.501000 3.706785 7.426959 6.854372 2.565015 1.416343 3.196072 3.098916 0.000000 5.736772 5.836213 4.229117 1.414841 9.756070 9.154929 2.570760 1.420000 3.559015 3.702848 2.428078 0.000000 3.754966 3.800054 1.433424 4.212014 8.003280 7.319432 3.860922 2.454870 4.474536 4.430713 1.407894 2.797516 0.000000 5.495387 5.564653 3.697706 2.471085 10.200695 9.507359 3.876948 2.471079 4.751334 4.881234 2.813931 1.416025 2.421068 0.000000 4.560534 4.599902 2.400258 3.753714 9.409510 8.677948 4.393666 2.863962 5.136457 5.188146 2.454557 2.450461 1.407485 1.408444 0.000000 3.099457 3.098186 1.401153 6.491998 6.077328 5.417004 5.289336 4.313522 5.549293 5.368990 2.897627 5.109210 2.448770 4.866714 3.692772 0.000000 4.427395 4.428972 4.251301 8.795763 3.499981 3.129711 6.864687 6.407782 6.791879 6.503536 5.100608 7.520695 5.166785 7.563163 6.501735 2.853198 0.000000 2.142097 4.427907 2.456590 7.126243 5.551511 4.416269 5.698640 4.907561 5.563955 5.890346 3.565185 5.797923 3.341238 5.661344 4.563970 1.421012 2.447470 0.000000 4.426604 2.142203 2.448543 7.173251 5.507331 5.392331 5.763469 4.953191 6.198500 5.458850 3.605257 5.838286 3.361263 5.688179 4.578908 1.418423 2.449253 2.436108 0.000000 3.086463 4.962636 3.745503 8.257814 4.319993 3.140075 6.476433 5.932389 6.207064 6.432366 4.630163 6.976951 4.627974 6.973493 5.916416 2.465263 1.417394 1.408846 2.820684 0.000000 4.958805 3.090178 3.740600 8.300241 4.259742 4.410025 6.534957 5.971626 6.784819 6.039056 4.662188 7.012194 4.643483 6.996909 5.929269 2.463076 1.414569 2.817102 1.411168 2.445722 0.000000 5.632828 5.620972 5.778667 10.156422 2.412761 2.478377 8.020478 7.743499 7.832041 7.512858 6.501649 8.929654 6.673361 9.052686 8.021897 4.381486 1.528459 3.852885 3.846940 2.560848 2.547157 0.000000 5.928939 6.657294 6.551188 10.287954 1.399203 1.249738 7.900637 7.884899 7.478508 7.379014 6.795033 9.174031 7.224372 9.495023 8.613936 5.172584 2.536264 4.436463 4.829624 3.109995 3.647610 1.523553 0.000000 6.890684 6.926064 5.903212 2.310717 9.282458 8.926139 1.104490 2.136498 2.163971 2.164224 3.438843 2.603777 4.590086 4.017085 4.839795 6.273781 7.957549 6.734258 6.751441 7.562793 7.579531 9.118047 8.986378 0.000000 4.752710 6.592046 5.007032 4.603946 6.906033 6.112162 2.207642 2.816283 1.106384 2.842149 2.954384 4.030132 4.202721 5.025877 5.107191 4.819989 5.807822 4.662947 5.479680 5.189028 5.937173 6.805958 6.422721 3.095531 0.000000 6.471709 7.830300 6.547680 4.502310 8.056896 7.493427 2.199834 3.497546 1.106031 2.787686 4.209466 4.474058 5.535106 5.749401 6.206518 6.475610 7.420377 6.434879 7.009836 6.919761 7.460352 8.315352 7.794161 2.512560 1.790062 0.000000 5.405889 7.626186 5.697161 3.592640 8.682244 7.753858 2.206236 2.780910 1.104685 3.524421 3.532089 3.446375 4.602187 4.548631 5.046682 5.905312 7.370583 5.837874 6.749443 6.608702 7.430370 8.470913 8.143143 2.508521 1.786893 1.791685 0.000000 7.256367 5.297107 5.504133 4.001497 8.014446 8.242349 2.205374 2.798862 3.526649 1.104861 3.357831 3.691147 4.504508 4.766818 5.116841 5.582092 6.881076 6.334017 5.516617 6.939316 6.200193 7.932144 7.961519 2.524195 3.856647 3.806107 4.381354 0.000000 7.487053 6.633887 6.474187 4.677774 7.688205 7.839660 2.193886 3.507973 2.798602 1.105868 4.142564 4.578433 5.504177 5.848382 6.247059 6.337759 7.183303 6.740404 6.381215 7.148517 6.810382 8.044221 7.730990 2.495582 3.192635 2.571586 3.803035 1.791471 0.000000 6.108219 5.062672 4.927299 4.823128 6.399512 6.499273 2.211974 2.860412 2.830775 1.106442 2.876387 4.191590 4.189513 5.188079 5.198221 4.629600 5.462637 5.083887 4.611338 5.479718 5.043175 6.422170 6.294824 3.100082 2.666617 3.147701 3.856874 1.787287 1.784802 0.000000 3.976050 4.060310 2.754585 4.588388 6.354205 5.858369 2.763019 2.173031 3.122574 2.901165 1.095230 3.423589 2.173427 3.909111 3.442188 2.581408 4.252867 3.065396 3.111419 3.881254 3.918399 5.570477 5.769043 3.809487 2.573072 4.015083 3.690878 3.341824 3.860203 2.312543 0.000000 6.303228 6.366160 4.568951 2.721910 11.288598 10.565443 4.754820 3.463164 5.628150 5.801364 3.911762 2.185187 3.417046 1.097833 2.169865 5.827376 8.583644 6.626069 6.649624 7.971676 7.992980 10.086823 10.565078 4.700524 5.999319 6.581193 5.307842 5.609828 6.717705 6.202737 5.006944 0.000000 4.778306 4.785696 2.586186 4.655971 9.963606 9.181397 5.486616 3.956947 6.188839 6.243614 3.438561 3.451344 2.168613 2.189882 1.093187 3.985611 6.837414 4.868492 4.869711 6.243537 6.245686 8.364823 9.095621 5.915816 6.104221 7.270261 6.047434 6.122309 7.314895 6.200031 4.334342 2.521923 0.000000 3.148568 6.056148 4.629554 8.881548 4.285595 2.579722 7.036475 6.598600 6.538235 7.073743 5.380371 7.652396 5.441329 7.693634 6.687355 3.455048 2.176858 2.176572 3.914170 1.093524 3.435821 2.763370 2.937168 8.116034 5.469579 7.180082 6.865272 7.694284 7.699195 6.132772 4.624186 8.677597 7.014122 0.000000 6.052530 3.143139 4.617838 8.954259 4.192185 4.875888 7.139337 6.665161 7.496646 6.438773 5.432061 7.711073 5.463099 7.729829 6.704182 3.449490 2.178754 3.910912 2.172860 3.439199 1.093835 2.748828 3.894470 8.150818 6.694064 8.094313 8.229352 6.486572 7.145916 5.438406 4.684905 8.709842 7.011637 4.342449 0.000000 5.760894 6.263057 6.212761 10.907512 3.131505 2.771281 8.889659 8.516483 8.640632 8.489830 7.223366 9.638500 7.243196 9.649817 8.537010 4.858236 2.166194 4.183492 4.459634 2.863779 3.251137 1.106934 2.126028 9.992220 7.588973 9.167242 9.192781 8.919961 9.054058 7.413915 6.357679 10.649380 8.770759 2.821857 3.491275 0.000000 6.550824 5.483069 6.246849 10.565801 2.406740 3.326407 8.407571 8.163475 8.368750 7.723462 6.945335 9.354157 7.130920 9.489732 8.469461 4.875786 2.176624 4.623758 4.038244 3.468564 2.629340 1.100093 2.151322 9.482886 7.397086 8.812236 9.094080 8.028910 8.229302 6.626447 6.013713 10.520588 8.809023 3.826689 2.367903 1.786952 0.000000 7.436115 7.541262 6.063750 0.988700 11.661620 11.056047 3.844692 3.255053 4.761418 5.005472 4.414230 1.988783 4.664964 2.517228 3.917698 7.055479 9.509452 7.734271 7.775560 8.939225 8.976873 10.913849 11.117287 3.273193 5.519927 5.439763 4.415235 4.861336 5.634787 5.764341 5.379746 2.342661 4.652425 9.573951 9.637709 11.624466 11.327394 0.000000 7.518892 7.848974 8.055529 11.015235 0.996599 2.404426 8.361672 8.683092 7.873568 7.619780 7.809929 10.064753 8.503479 10.611754 9.908645 6.721610 4.280442 6.103305 6.268301 4.900062 5.102277 3.283485 1.970341 9.375732 6.903232 7.919394 8.661641 8.244268 7.700910 6.581114 6.720795 11.706604 10.525815 4.722057 5.103355 3.921225 3.395783 11.920768 0.000000 0.1313039 0.1096967 0.0846655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 71377 LenC2= 12328 LenP2D= 38740. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 4.49D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -979.482347204197 -979.523170073965 -0.040822869768 -979.798104977493 -0.274934903528 -979.686385547633 0.111719429860 -979.892541151493 -0.206155603860 -979.901338276616 -0.008797125123 -979.902503288384 -0.001165011767 -979.902786401743 -0.000283113359 -979.902799430491 -0.000013028748 -979.902800368946 -0.000000938455 -979.902800500658 -0.000000131712 -979.902800515177 -0.000000014519 -979.902800517513 -0.000000002336 -979.902800517690 -0.000000000177 -979.902800517715 -0.000000000025 -979.902800517724 -0.000000000010 -979.902800518 16 9.603989376967e+02 -5.818643888846e+03 2.107804938202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230884 IEndB= 230884 NGot= 402653184 MDV= 402508901 LenX= 402508901 LenY= 402438764 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. Fock matrices will be formed incrementally for 20 cycles. 1.26415861e-01 -1.83688965e-02 2.51098569e-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 53 53 8 8 8 8 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 0.007372557 0.000916114 0.019130144 0.002774596 -0.004077229 -0.013328480 0.011475947 -0.004753173 0.005118337 0.022217588 0.009176204 0.008039374 -0.021678917 0.005845387 -0.021438498 0.034659120 0.025529754 0.055331816 0.012577800 0.003487668 0.004792031 0.007405420 0.001023089 0.003484046 -0.001301957 0.002235886 0.004870220 0.002616423 0.002476751 -0.004276287 -0.001658651 -0.004250740 -0.003758622 -0.006256619 0.002676811 -0.001698425 0.001788252 -0.004215019 -0.008990385 -0.001625678 -0.002695696 0.000083222 0.003156718 -0.002115997 -0.002024004 -0.003670859 -0.003405256 -0.013809901 -0.000699764 -0.002228834 -0.001773788 -0.001028049 0.001211396 0.000558452 -0.002633718 0.001166447 0.002448189 -0.009144282 0.003819038 0.009561668 -0.012241164 -0.000816420 -0.002327031 -0.012368434 -0.016864876 -0.003310329 -0.028789999 -0.018963097 -0.035649032 -0.011166728 -0.003958904 -0.004343607 -0.006106880 -0.001294048 -0.003208344 0.001370996 0.007177627 -0.000162177 0.000679320 -0.002118616 0.005268661 0.004032154 -0.002473637 -0.003490473 0.000848421 0.006992629 0.000871214 -0.006930083 -0.001531050 -0.002027354 -0.002844695 0.001137155 -0.001620942 0.006140722 -0.003802752 0.002605518 -0.001561885 -0.002492628 -0.000974974 0.001710213 -0.001812329 -0.003526587 -0.000398606 0.000071413 0.000139993 0.001672197 0.005575904 -0.000517042 0.005822143 0.005033479 0.006949711 0.000386647 -0.000135877 0.000222122 0.003399737 -0.001546574 0.002781563 0.055331816 0.010150015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.925390838535 -979.925423633496 -0.000032794961 -979.925423559922 0.000000073574 -979.925423852209 -0.000000292287 -979.925423891975 -0.000000039767 -979.925423914011 -0.000000022036 -979.925423914394 -0.000000000382 -979.925423914473 -0.000000000079 -979.925423914444 0.000000000028 -979.925423914 9 9.593201179368e+02 -5.796550901502e+03 2.097367496965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230884 IEndB= 230884 NGot= 402653184 MDV= 402508901 LenX= 402508901 LenY= 402438764 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.828853 -18.807364 -18.790267 -18.784283 -10.057533 -9.995492 -9.972294 -9.971524 -9.965627 -9.962678 -9.950621 -9.941981 -9.936673 -9.931898 -9.912832 -9.912632 -9.907886 -9.905749 -9.900330 -9.877944 -9.876551 -1.034543 -0.991983 -0.966361 -0.954686 -0.817154 -0.782335 -0.747928 -0.726122 -0.723597 -0.688897 -0.670793 -0.662893 -0.643018 -0.639782 -0.606940 -0.595559 -0.575505 -0.559264 -0.558200 -0.536841 -0.514244 -0.499232 -0.484351 -0.475677 -0.451593 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0.394327 0.396239 0.404330 0.410878 0.416854 0.417924 0.421965 0.429857 0.435043 0.439810 0.449172 0.454692 0.457802 0.461491 0.468406 0.471653 0.485589 0.499989 0.503113 0.519610 0.530701 0.533667 0.557776 0.561411 0.566056 0.581087 0.587898 0.607625 0.619549 0.624010 0.632816 0.647836 0.661809 0.680236 0.689935 0.704530 0.721333 0.734830 0.750836 0.758079 0.768666 0.772787 0.785616 0.795139 0.810046 0.816365 0.839789 0.856802 0.876204 0.889818 0.895734 0.912279 0.921788 0.934558 0.945242 0.950719 0.960352 0.978543 0.987158 1.012036 1.015230 1.018907 1.048717 1.067681 1.075276 1.082173 1.092749 1.116377 1.124761 1.135077 1.138703 1.146945 1.160934 1.185064 1.214687 1.216813 1.223438 1.261714 1.265451 1.285215 1.293247 1.357133 1.411282 1.417358 1.512420 1.567962 1.645333 1.722907 1.816186 13.039599 13.702858 22.259554 22.305170 22.399910 22.514481 22.544302 22.556049 22.566298 22.596906 22.610155 22.633656 22.636662 22.679868 22.681810 22.701182 22.714237 22.772294 22.798100 41.428948 41.502300 41.522082 41.578653 29.116184 29.115331 29.117058 29.117124 15.957952 15.955916 15.956268 15.956232 15.956507 15.956020 15.955910 15.954862 15.953977 15.953586 15.954528 15.954772 15.954401 15.952753 15.958613 15.957141 15.957163 2.514783 2.532859 2.574427 2.856170 1.514329 1.575135 1.557035 1.347145 1.448545 1.718119 1.592252 1.432683 1.028020 0.927865 1.349624 1.733067 1.635255 1.337637 1.728623 1.607996 1.447277 1.625102 1.357751 1.393300 1.238066 1.602383 1.557174 2.043937 1.566046 1.262093 1.166512 1.333153 1.221963 1.452301 1.178850 1.406199 1.136858 1.331231 2.063875 1.241386 1.509237 1.464648 1.367177 1.225717 1.585543 1.285868 2.020245 2.254705 1.231535 1.016014 1.435620 1.353181 1.793215 1.487471 1.938924 0.604921 0.699157 1.109340 1.134483 0.936349 1.857388 1.346056 1.913703 1.430965 1.610074 1.588478 1.416900 1.773879 1.410148 1.273907 0.625386 0.543725 0.456424 0.289554 0.277365 0.440613 1.623126 2.058990 1.584591 1.613987 1.722915 1.375580 1.528685 1.324574 0.984307 1.187851 1.234054 1.287563 1.391190 1.663504 1.396714 1.509537 1.373332 1.459185 1.661742 1.269862 1.114622 1.556505 1.573821 1.075503 1.146526 1.281810 1.553716 1.459250 1.323551 1.579753 1.479028 1.315192 1.523663 1.645685 1.461937 1.435120 1.383463 1.593563 1.357348 1.753914 1.802199 1.525531 1.707655 1.498413 1.461318 1.554928 1.337927 1.712571 1.588927 2.077073 1.943502 1.510667 2.013084 1.911055 2.231711 2.356562 1.798319 1.687080 1.864088 2.196109 1.879529 2.258189 2.194081 2.020429 1.947315 1.935211 2.115372 2.089099 2.009949 1.876914 2.808709 1.745518 2.046692 1.772256 2.035803 1.786162 2.387297 2.176336 2.479438 2.111908 2.679960 2.094721 2.646707 2.928578 2.895264 2.458296 2.080960 2.613932 1.999932 2.189208 2.361219 2.290603 2.295262 2.546723 2.279901 2.804946 2.312692 2.289428 2.015607 1.372019 2.606390 2.663683 2.891376 2.686099 2.797938 2.294087 2.960143 2.742029 2.863633 2.768064 2.841803 3.065338 2.894043 2.803295 2.854698 2.931888 2.855908 2.500118 2.575749 2.596750 2.687823 2.810749 2.547858 2.599525 2.716472 2.643092 2.890057 2.659199 2.592347 2.733619 2.297865 2.768622 2.767228 2.701389 2.630315 2.761949 2.765030 2.916518 2.930590 3.031252 4.687061 5.148201 5.080154 5.486639 2.851563 2.976482 57.397009 57.406993 57.396937 57.398872 57.402818 57.340339 57.409188 57.400257 57.398157 57.396893 57.377970 57.393188 57.379689 57.386632 57.400268 57.383205 57.387506 105.854857 105.843992 105.845603 105.839159 9.593201179369D+02 PT11919.900S Fri Nov 3 11:44:14 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 I I O O O O 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 0.153412 0.141623 -0.289684 -0.432188 -0.413704 -0.201403 -0.233360 0.501882 -0.702975 -0.708574 -0.510353 0.080412 0.274238 -0.378596 -0.362396 0.594187 0.493476 -0.498347 -0.539813 -0.272671 -0.400051 -0.643335 0.205164 0.258276 0.215201 0.218467 0.233876 0.231344 0.218342 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0.14174 0.14495 0.15021 0.15357 0.15521 0.15754 0.16909 0.17449 0.17931 0.18458 0.19369 0.19751 0.19797 0.19989 0.20312 0.21200 0.22299 0.22619 0.24308 0.24668 0.24826 0.26194 0.26994 0.28062 0.28423 0.28855 0.29556 0.29779 0.30319 0.31330 0.31909 0.32515 0.32994 0.33123 0.34065 0.34301 0.34805 0.35205 0.35530 0.36391 0.37455 0.37889 0.38236 0.38800 0.39024 0.39433 0.39624 0.40433 0.41088 0.41685 0.41792 0.42196 0.42986 0.43504 0.43981 0.44917 0.45469 0.45780 0.46149 0.46841 0.47165 0.48559 0.49999 0.50311 0.51961 0.53070 0.53367 0.55778 0.56141 0.56606 0.58109 0.58790 0.60763 0.61955 0.62401 0.63282 0.64784 0.66181 0.68024 0.68993 0.70453 0.72133 0.73483 0.75084 0.75808 0.76867 0.77279 0.78562 0.79514 0.81005 0.81636 0.83979 0.85680 0.87620 0.88982 0.89573 0.91228 0.92179 0.93456 0.94524 0.95072 0.96035 0.97854 0.98716 1.01204 1.01523 1.01891 1.04872 1.06768 1.07528 1.08217 1.09275 1.11638 1.12476 1.13508 1.13870 1.14694 1.16093 1.18506 1.21469 1.21681 1.22344 1.26171 1.26545 1.28521 1.29325 1.35713 1.41128 1.41736 1.51242 1.56796 1.64533 1.72291 1.81619 13.03960 13.70286 22.25955 22.30517 22.39991 22.51448 22.54430 22.55605 22.56630 22.59691 22.61016 22.63366 22.63666 22.67987 22.68181 22.70118 22.71424 22.77229 22.79810 41.42895 41.50230 41.52208 41.57865 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V -18.82885 -18.80736 -18.79027 -18.78428 -10.05753 -9.99549 -9.97229 -9.97152 -9.96563 -9.96268 -9.95062 -9.94198 -9.93667 -9.93190 -9.91283 -9.91263 -9.90789 -9.90575 -9.90033 -9.87794 -9.87655 -1.03454 -0.99198 -0.96636 -0.95469 -0.81715 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-0.03002 0.20839 1.17432 0.81413 0.74436 0.53933 0.92848 0.90001 0.80544 0.16049 0.01568 0.28228 1.17433 0.81410 0.74802 0.55790 0.89779 0.94579 0.78928 0.05706 0.15515 0.23389 1.17438 0.81395 0.76615 0.33029 0.79233 0.83124 0.92403 0.08133 0.14677 -0.37939 1.17441 0.81401 0.75737 0.38624 0.87088 0.78986 0.91641 -0.10927 0.20112 -0.27570 1.17452 0.81387 0.73861 0.74322 0.90240 0.82332 0.80339 0.14776 0.28605 0.03720 1.17452 0.81388 0.73947 0.73429 0.89765 0.82203 0.81013 0.15501 0.28567 0.03012 1.17436 0.81397 0.75271 0.56178 0.89509 0.77980 0.94710 0.05929 0.19188 0.12845 1.17438 0.81399 0.75344 0.55168 0.89202 0.78651 0.94023 0.11320 0.20943 0.15896 1.17418 0.81416 0.72433 0.71587 0.88800 0.87285 0.95051 0.12226 0.12404 0.23299 1.17471 0.81396 0.81236 0.23957 0.71817 0.86029 0.83416 0.16189 0.10420 0.06573 0.51445 0.22764 0.51147 0.27465 0.51117 0.27831 0.51088 0.25945 0.51067 0.26005 0.51100 0.27641 0.51231 0.28187 0.51303 0.23470 0.51333 0.26758 0.51105 0.23210 0.50790 0.20528 0.51291 0.22830 0.50336 0.23751 0.50927 0.23623 0.48514 0.15969 0.47172 0.14709 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 I I O O O O 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 0.145415 0.142332 -0.286936 -0.442316 -0.406073 -0.228160 -0.232692 0.459971 -0.689326 -0.697025 -0.456002 0.069680 0.317557 -0.364534 -0.373313 0.518916 0.474658 -0.470331 -0.462776 -0.304448 -0.393827 -0.619195 0.214956 0.257913 0.213880 0.210520 0.229666 0.229277 0.212587 0.205814 0.252274 0.219094 0.256856 0.286817 0.258797 0.259128 0.254494 0.355167 0.381187 0.00000 -2.60881601e-01 3.38531440e-01 -4.83126034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6631 0.8605 -1.2280 1.6395 -129.5511 -162.7953 -168.2998 -7.5983 6.4313 -1.1285 23.9976 -9.2466 -14.7511 -7.5983 6.4313 -1.1285 98.6959 171.6874 -24.0918 -15.7706 19.3233 -21.3552 37.8923 23.9331 -5.2742 3.1570 -6814.2562 -2942.4364 -2840.9203 -577.6210 195.4960 -474.6573 -111.4451 159.1138 -109.7154 -1728.0272 -2057.1973 -1030.3795 -43.9845 26.4146 -60.6560 0 -979.9254239 5.779E-9 1.452E-5 17.8416563,-6.8745868,-10.9670695,-5.6491273,4.7814925,-0.8389801 C01 [X(C17H16I2O4)] -0.2608816 0.3385314 -0.483126 @ -0.000000513 -0.000003082 0.000003780 0.000000038 0.000005439 -0.000008225 -0.000011770 0.000059512 -0.000010852 0.000013362 0.000012117 0.000000183 0.000011173 -0.000019634 0.000031748 0.000007666 -0.000008908 0.000030824 -0.000007579 0.000005211 0.000006240 0.000021971 0.000001330 0.000002038 -0.000000103 -0.000005049 -0.000003877 0.000001281 0.000001428 0.000004634 -0.000011951 -0.000022157 -0.000003770 -0.000025551 0.000006140 -0.000015905 -0.000021457 -0.000021639 -0.000007173 -0.000008030 -0.000008730 -0.000004659 0.000025936 0.000007163 -0.000008168 0.000042142 -0.000035683 -0.000046633 -0.000006198 -0.000001646 -0.000024275 -0.000027591 0.000010217 0.000011491 0.000009073 0.000003971 0.000035141 0.000024586 -0.000011088 0.000017192 -0.000013912 0.000008500 0.000008796 0.000004478 -0.000011582 0.000009368 -0.000019114 0.000025502 -0.000045777 -0.000000792 0.000001304 0.000001967 -0.000000648 0.000000234 0.000006895 -0.000000885 -0.000000656 0.000003559 0.000001623 -0.000003611 0.000002083 -0.000002373 0.000004005 0.000001306 -0.000002485 0.000003826 0.000006193 -0.000003013 -0.000000244 0.000000840 -0.000000925 0.000008159 0.000000564 0.000000625 0.000000075 -0.000006435 -0.000004394 -0.000000916 -0.000007736 -0.000001157 -0.000007833 0.000000428 0.000003224 0.000003847 -0.000001753 0.000004282 0.000001871 0.000008546 -0.000000619 -0.000002070 0.000001153 0.000000497 -0.000001128 -0.000007901 -0.000000899 -0.000004196 0.000008173 521.9884399999997 AuxInfo=1/0/N:9,10,15,14,20,21,22,11,7,17,13,8,18,19,12,23,16,1,2,4,5,6,3/E:(1,2)(5,6)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39IIOOOO1CC3CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s4s8;s3s11;s12;s13s14;s3;;s1s16;s2s16;s17s18;s17s19;s17;s5s6s22;s7;s9;s9;s9;s10;s10;s10;s11;s14;s15;s20;s21;s22;s22;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000198621 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16I2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 521.9884399999997 0 1 AuxInfo=1/0/N:9,10,15,14,20,21,22,11,7,17,13,8,18,19,12,23,16,1,2,4,5,6,3/E:(1,2)(5,6)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39IIOOOO1CC3CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s4s8;s3s11;s12;s13s14;s3;;s1s16;s2s16;s17s18;s17s19;s17;s5s6s22;s7;s9;s9;s9;s10;s10;s10;s11;s14;s15;s20;s21;s22;s22;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25367.inp" -scrdir="/scratch/" chk=000198621-Freq.chk nprocshared=4 mem=3GB #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 000198621 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 39 127 127 16 16 16 16 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 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 5 5 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000669 0.000086 0.103309 0.027629 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.864529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1759.9378703679 264 606 264 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 521.9884399999997 AuxInfo=1/0/N:9,10,15,14,20,21,22,11,7,17,13,8,18,19,12,23,16,1,2,4,5,6,3/E:(1,2)(5,6)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39IIOOOO1CC3CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s4s8;s3s11;s12;s13s14;s3;;s1s16;s2s16;s17s18;s17s19;s17;s5s6s22;s7;s9;s9;s9;s10;s10;s10;s11;s14;s15;s20;s21;s22;s22;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.162213 0.000000 3.268030 3.256168 0.000000 6.948207 7.065447 5.643930 0.000000 7.152017 7.060050 7.443435 10.787152 0.000000 5.493342 7.371657 6.722751 10.227233 2.322397 0.000000 5.993816 6.141532 5.065954 2.859717 8.237429 7.852773 0.000000 5.136608 5.241319 3.788861 2.419413 8.407012 7.880737 1.529847 0.000000 5.541618 7.035069 5.515382 3.826514 7.890770 7.202104 1.553676 2.534791 0.000000 6.677894 5.666319 5.416701 4.052924 7.480843 7.526894 1.550676 2.553392 2.558388 0.000000 4.099753 4.183682 2.500999 3.706785 7.426959 6.854372 2.565015 1.416342 3.196072 3.098917 0.000000 5.736773 5.836213 4.229117 1.414841 9.756070 9.154929 2.570760 1.420001 3.559016 3.702848 2.428078 0.000000 3.754967 3.800054 1.433424 4.212014 8.003280 7.319432 3.860921 2.454870 4.474536 4.430713 1.407894 2.797516 0.000000 5.495388 5.564654 3.697706 2.471085 10.200694 9.507359 3.876947 2.471079 4.751334 4.881234 2.813931 1.416024 2.421068 0.000000 4.560535 4.599902 2.400258 3.753713 9.409510 8.677948 4.393666 2.863962 5.136458 5.188146 2.454557 2.450460 1.407485 1.408444 0.000000 3.099456 3.098186 1.401154 6.491998 6.077328 5.417003 5.289336 4.313522 5.549294 5.368990 2.897627 5.109210 2.448771 4.866714 3.692772 0.000000 4.427395 4.428972 4.251301 8.795762 3.499981 3.129711 6.864687 6.407781 6.791879 6.503535 5.100608 7.520695 5.166785 7.563163 6.501735 2.853198 0.000000 2.142097 4.427908 2.456591 7.126243 5.551511 4.416270 5.698640 4.907560 5.563956 5.890347 3.565185 5.797923 3.341239 5.661344 4.563971 1.421012 2.447470 0.000000 4.426604 2.142203 2.448543 7.173251 5.507331 5.392330 5.763469 4.953190 6.198500 5.458850 3.605257 5.838286 3.361263 5.688179 4.578908 1.418423 2.449252 2.436108 0.000000 3.086463 4.962636 3.745504 8.257814 4.319993 3.140075 6.476434 5.932388 6.207065 6.432366 4.630163 6.976952 4.627975 6.973493 5.916416 2.465263 1.417393 1.408846 2.820683 0.000000 4.958804 3.090178 3.740600 8.300241 4.259742 4.410025 6.534958 5.971625 6.784819 6.039057 4.662188 7.012194 4.643484 6.996910 5.929269 2.463076 1.414569 2.817102 1.411168 2.445722 0.000000 5.632828 5.620972 5.778668 10.156421 2.412761 2.478377 8.020478 7.743498 7.832042 7.512858 6.501649 8.929654 6.673361 9.052686 8.021897 4.381486 1.528459 3.852886 3.846939 2.560847 2.547157 0.000000 5.928939 6.657294 6.551188 10.287953 1.399203 1.249738 7.900637 7.884898 7.478508 7.379013 6.795033 9.174031 7.224373 9.495023 8.613936 5.172584 2.536264 4.436463 4.829624 3.109995 3.647609 1.523553 0.000000 6.890685 6.926064 5.903212 2.310717 9.282458 8.926139 1.104490 2.136499 2.163971 2.164224 3.438843 2.603778 4.590086 4.017085 4.839795 6.273782 7.957549 6.734259 6.751441 7.562794 7.579532 9.118047 8.986378 0.000000 4.752711 6.592047 5.007032 4.603945 6.906033 6.112163 2.207642 2.816283 1.106384 2.842149 2.954385 4.030132 4.202721 5.025876 5.107191 4.819990 5.807823 4.662948 5.479681 5.189029 5.937174 6.805958 6.422721 3.095531 0.000000 6.471710 7.830300 6.547680 4.502311 8.056895 7.493427 2.199834 3.497547 1.106031 2.787685 4.209466 4.474059 5.535106 5.749400 6.206519 6.475611 7.420377 6.434879 7.009836 6.919762 7.460353 8.315351 7.794160 2.512560 1.790061 0.000000 5.405890 7.626187 5.697161 3.592640 8.682244 7.753858 2.206236 2.780911 1.104684 3.524420 3.532090 3.446376 4.602187 4.548631 5.046683 5.905312 7.370583 5.837874 6.749444 6.608703 7.430370 8.470913 8.143143 2.508521 1.786893 1.791685 0.000000 7.256368 5.297108 5.504133 4.001497 8.014445 8.242349 2.205374 2.798863 3.526650 1.104862 3.357832 3.691147 4.504508 4.766818 5.116842 5.582093 6.881076 6.334017 5.516617 6.939316 6.200194 7.932145 7.961519 2.524196 3.856647 3.806107 4.381354 0.000000 7.487053 6.633887 6.474187 4.677774 7.688204 7.839660 2.193886 3.507973 2.798602 1.105867 4.142564 4.578433 5.504177 5.848381 6.247059 6.337759 7.183303 6.740404 6.381214 7.148517 6.810382 8.044221 7.730990 2.495582 3.192635 2.571587 3.803035 1.791470 0.000000 6.108219 5.062672 4.927299 4.823128 6.399512 6.499273 2.211974 2.860412 2.830776 1.106441 2.876387 4.191590 4.189513 5.188078 5.198221 4.629601 5.462637 5.083888 4.611338 5.479718 5.043176 6.422170 6.294824 3.100083 2.666618 3.147701 3.856874 1.787287 1.784801 0.000000 3.976051 4.060311 2.754585 4.588387 6.354205 5.858369 2.763019 2.173031 3.122575 2.901165 1.095230 3.423589 2.173427 3.909111 3.442188 2.581409 4.252867 3.065396 3.111420 3.881254 3.918400 5.570478 5.769043 3.809487 2.573072 4.015082 3.690878 3.341824 3.860203 2.312543 0.000000 6.303229 6.366161 4.568951 2.721909 11.288598 10.565443 4.754820 3.463164 5.628150 5.801364 3.911762 2.185186 3.417046 1.097834 2.169865 5.827376 8.583644 6.626069 6.649625 7.971676 7.992981 10.086823 10.565078 4.700524 5.999319 6.581193 5.307843 5.609828 6.717704 6.202737 5.006944 0.000000 4.778307 4.785696 2.586185 4.655971 9.963605 9.181397 5.486615 3.956947 6.188838 6.243614 3.438560 3.451343 2.168613 2.189882 1.093187 3.985611 6.837413 4.868492 4.869711 6.243537 6.245686 8.364823 9.095620 5.915816 6.104220 7.270261 6.047434 6.122309 7.314894 6.200030 4.334342 2.521923 0.000000 3.148568 6.056148 4.629555 8.881547 4.285596 2.579723 7.036475 6.598599 6.538236 7.073743 5.380371 7.652396 5.441329 7.693634 6.687355 3.455047 2.176858 2.176572 3.914170 1.093524 3.435821 2.763370 2.937168 8.116035 5.469580 7.180082 6.865272 7.694285 7.699195 6.132773 4.624186 8.677597 7.014122 0.000000 6.052530 3.143139 4.617839 8.954259 4.192185 4.875888 7.139338 6.665160 7.496647 6.438773 5.432061 7.711074 5.463100 7.729829 6.704183 3.449490 2.178754 3.910913 2.172861 3.439199 1.093836 2.748828 3.894470 8.150818 6.694065 8.094313 8.229353 6.486573 7.145916 5.438406 4.684906 8.709843 7.011637 4.342450 0.000000 5.760894 6.263057 6.212762 10.907512 3.131506 2.771282 8.889659 8.516483 8.640633 8.489831 7.223367 9.638500 7.243197 9.649818 8.537011 4.858236 2.166195 4.183493 4.459634 2.863779 3.251137 1.106935 2.126029 9.992221 7.588974 9.167243 9.192781 8.919962 9.054058 7.413916 6.357680 10.649380 8.770759 2.821857 3.491275 0.000000 6.550823 5.483069 6.246849 10.565800 2.406740 3.326406 8.407571 8.163473 8.368750 7.723461 6.945335 9.354156 7.130920 9.489731 8.469461 4.875785 2.176624 4.623758 4.038243 3.468562 2.629339 1.100093 2.151322 9.482886 7.397086 8.812235 9.094079 8.028910 8.229302 6.626446 6.013713 10.520587 8.809022 3.826688 2.367903 1.786952 0.000000 7.436115 7.541262 6.063750 0.988700 11.661619 11.056047 3.844691 3.255053 4.761417 5.005472 4.414230 1.988782 4.664964 2.517228 3.917698 7.055480 9.509452 7.734271 7.775560 8.939225 8.976874 10.913848 11.117286 3.273193 5.519926 5.439763 4.415234 4.861336 5.634786 5.764341 5.379745 2.342661 4.652425 9.573951 9.637709 11.624466 11.327393 0.000000 7.518892 7.848973 8.055528 11.015234 0.996598 2.404425 8.361672 8.683091 7.873569 7.619779 7.809928 10.064753 8.503478 10.611753 9.908645 6.721609 4.280442 6.103305 6.268300 4.900062 5.102276 3.283484 1.970341 9.375732 6.903232 7.919393 8.661640 8.244268 7.700910 6.581114 6.720795 11.706604 10.525814 4.722057 5.103354 3.921225 3.395782 11.920768 0.000000 C17H16I2O4 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 0 521.9884399999997 AuxInfo=1/0/N:9,10,15,14,20,21,22,11,7,17,13,8,18,19,12,23,16,1,2,4,5,6,3/E:(1,2)(5,6)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39IIOOOO1CC3CCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s4s8;s3s11;s12;s13s14;s3;;s1s16;s2s16;s17s18;s17s19;s17;s5s6s22;s7;s9;s9;s9;s10;s10;s10;s11;s14;s15;s20;s21;s22;s22;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1313039 0.1096967 0.0846655 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= 71377 LenC2= 12328 LenP2D= 38740. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 264 RedAO= T EigKep= 4.49D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -979.523395732297 -979.521357837264 0.002037895033 -979.786568969836 -0.265211132572 -979.405039113367 0.381529856469 -979.879310473276 -0.474271359908 -979.920077782474 -0.040767309198 -979.925067010690 -0.004989228217 -979.925371783736 -0.000304773046 -979.925395528815 -0.000023745079 -979.925398310531 -0.000002781715 -979.925398614831 -0.000000304300 -979.925398641567 -0.000000026736 -979.925398646974 -0.000000005407 -979.925398647522 -0.000000000548 -979.925398647603 -0.000000000080 -979.925398647586 0.000000000017 -979.925398648 16 9.593201049196e+02 -5.796552574575e+03 2.097369200640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231316 IEndB= 231316 NGot= 402653184 MDV= 402508469 LenX= 402508469 LenY= 402438332 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652526 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.85D+02 9.91D+00. AX will form 120 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.40D+02 3.04D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 8.88D-01 1.42D-01. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.94D-04 2.18D-03. 91 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.09D-07 2.32D-05. 17 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.36D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.06D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 582 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.532 0.166 253.847 -29.890 5.566 198.236 483.604 -2.467 475.196 -59.517 18.442 355.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6274.700S Fri Nov 3 12:10:31 2017 -18.82885 -18.80735 -18.79025 -18.78428 -10.05753 -9.99547 -9.97229 -9.97152 -9.96561 -9.96267 -9.95061 -9.94197 -9.93666 -9.93188 -9.91283 -9.91263 -9.90788 -9.90574 -9.90032 -9.87794 -9.87655 -1.03454 -0.99197 -0.96635 -0.95468 -0.81714 -0.78232 -0.74791 -0.72610 -0.72359 -0.68889 -0.67078 -0.66288 -0.64300 -0.63976 -0.60694 -0.59555 -0.57550 -0.55924 -0.55819 -0.53683 -0.51423 -0.49922 -0.48434 -0.47566 -0.45158 -0.44604 -0.43432 -0.43173 -0.41337 -0.39960 -0.39537 -0.38958 -0.38649 -0.38401 -0.37828 -0.37510 -0.37172 -0.36228 -0.35467 -0.34623 -0.34322 -0.33817 -0.33062 -0.32978 -0.32029 -0.31625 -0.31455 -0.29349 -0.29211 -0.28849 -0.28247 -0.27431 -0.25994 -0.25855 -0.24837 -0.24112 -0.23416 -0.22423 -0.22355 -0.21869 -0.18174 -0.08987 -0.07394 -0.06812 -0.05925 -0.05725 -0.04022 -0.01727 0.02221 0.02921 0.03448 0.03748 0.04289 0.04537 0.05239 0.05565 0.06287 0.07016 0.09372 0.09988 0.10073 0.10608 0.11254 0.12266 0.13015 0.13372 0.14175 0.14498 0.15020 0.15358 0.15522 0.15754 0.16909 0.17449 0.17932 0.18461 0.19370 0.19749 0.19796 0.19989 0.20313 0.21203 0.22299 0.22618 0.24310 0.24669 0.24828 0.26193 0.26996 0.28063 0.28423 0.28857 0.29554 0.29782 0.30321 0.31329 0.31913 0.32513 0.32995 0.33123 0.34065 0.34301 0.34803 0.35205 0.35529 0.36390 0.37453 0.37889 0.38238 0.38802 0.39025 0.39434 0.39624 0.40435 0.41088 0.41685 0.41791 0.42195 0.42984 0.43503 0.43981 0.44918 0.45465 0.45778 0.46148 0.46840 0.47165 0.48561 0.49999 0.50312 0.51961 0.53062 0.53364 0.55779 0.56142 0.56607 0.58108 0.58791 0.60763 0.61952 0.62399 0.63281 0.64781 0.66183 0.68022 0.68991 0.70450 0.72134 0.73480 0.75081 0.75806 0.76867 0.77285 0.78562 0.79514 0.81002 0.81635 0.83976 0.85682 0.87622 0.88981 0.89572 0.91227 0.92180 0.93456 0.94523 0.95071 0.96036 0.97854 0.98716 1.01200 1.01522 1.01888 1.04867 1.06768 1.07529 1.08213 1.09274 1.11634 1.12476 1.13507 1.13869 1.14697 1.16095 1.18506 1.21469 1.21678 1.22346 1.26174 1.26545 1.28519 1.29326 1.35715 1.41127 1.41737 1.51240 1.56797 1.64533 1.72292 1.81621 13.03969 13.70295 22.25956 22.30518 22.39992 22.51449 22.54431 22.55606 22.56630 22.59691 22.61016 22.63366 22.63667 22.67988 22.68182 22.70119 22.71425 22.77231 22.79811 41.42895 41.50230 41.52210 41.57867 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 I I O O O O 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 0.145747 0.142668 -0.286842 -0.442364 -0.406060 -0.228148 -0.232615 0.459864 -0.689287 -0.697086 -0.455804 0.069864 0.317486 -0.364695 -0.373263 0.518569 0.474696 -0.470541 -0.462859 -0.304698 -0.393711 -0.619167 0.214907 0.257886 0.213870 0.210507 0.229663 0.229283 0.212584 0.205840 0.252278 0.219095 0.256802 0.286843 0.258725 0.259130 0.254486 0.355155 0.381190 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 22 23 I I O O O O C C C C C C C C C C C C C C C C C 0.145747 0.142668 -0.286842 -0.087210 -0.024870 -0.228148 0.025271 0.459864 -0.035246 -0.049378 -0.203526 0.069864 0.317486 -0.145600 -0.116461 0.518569 0.474696 -0.470541 -0.462859 -0.017855 -0.134986 -0.105550 0.214907 0.00000 -1.96373178e-01 4.21166313e-01 4.46972281e-01 2.83532362e+02 1.65687317e-01 2.53846851e+02 -2.98899811e+01 5.56612842e+00 1.98236123e+02 -24.6261 -7.7478 -6.0154 -4.7266 0.0001 0.0003 0.0006 7.2814 12.6876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.5081 1.3107 12.1039 15.1642 19.8202 25.9129 49.1378 73.6342 92.7115 107.7793 110.8379 142.2178 154.1395 169.1484 183.5876 197.4742 215.8438 223.9502 243.8643 254.7206 295.9159 301.4187 309.7739 335.2049 349.0383 363.9653 382.5821 401.2514 466.9315 469.0870 478.6819 494.0426 509.3170 520.2230 540.9302 551.0181 579.7554 592.8557 647.0313 661.9084 689.8951 706.8708 733.3442 735.3601 762.7932 792.1573 801.6097 841.0150 865.8384 873.7467 886.2140 892.9217 905.5858 914.7903 919.2243 928.4668 941.3301 955.4014 1033.2212 1057.6438 1060.8686 1082.8518 1115.6881 1131.2121 1151.5003 1161.2011 1177.8208 1199.7428 1202.2053 1203.7044 1228.8051 1252.0114 1265.5328 1276.7834 1321.5941 1324.1725 1348.5036 1351.3612 1375.2047 1385.5623 1390.2731 1398.6988 1422.6134 1426.2443 1453.4477 1466.4271 1467.0315 1479.9346 1481.4968 1494.1855 1537.4670 1578.6713 1611.3250 1617.2353 1662.8068 2971.3018 2974.8017 3007.0922 3030.0136 3062.6187 3073.9943 3077.2471 3082.0026 3106.0658 3116.6040 3143.4077 3159.6205 3169.5623 3174.5648 3504.4597 3588.6525 2.6116 9.0181 4.8534 6.9407 11.2626 7.2119 8.1206 11.6139 12.2611 4.6606 4.1282 4.8896 6.4067 4.8262 7.1762 4.1677 1.2931 5.1176 1.1270 3.6508 3.9252 3.4640 1.1631 5.2992 6.8939 4.8929 3.2652 2.8940 2.9359 3.8082 6.9022 5.1610 6.1492 3.4965 3.4601 3.8647 3.1778 3.8627 2.9012 2.0759 8.5993 4.3130 3.2508 5.3116 5.9403 1.5345 5.1736 2.8222 3.4546 1.5650 5.2450 1.7947 1.5685 1.3403 1.1935 3.1900 2.0897 1.4319 4.0466 2.3018 2.0659 1.5151 2.6519 1.6949 1.2365 2.1845 1.2908 1.6823 1.6469 1.8285 4.6906 3.3506 1.5551 1.6544 1.2962 2.7901 1.5726 4.6959 1.1961 2.2396 1.8691 2.1454 3.2429 3.3384 1.1049 1.0494 1.0533 1.0517 1.2620 2.0016 7.8230 6.6376 6.8487 7.4080 8.6517 1.0350 1.0355 1.0650 1.0857 1.1000 1.0980 1.1004 1.0993 1.0965 1.0900 1.0906 1.0925 1.0929 1.0950 1.0639 1.0660 0.0009 0.0000 0.0004 0.0009 0.0026 0.0029 0.0116 0.0371 0.0621 0.0319 0.0299 0.0583 0.0897 0.0814 0.1425 0.0958 0.0355 0.1512 0.0395 0.1396 0.2025 0.1854 0.0658 0.3508 0.4948 0.3819 0.2816 0.2745 0.3771 0.4937 0.9318 0.7422 0.9398 0.5575 0.5965 0.6914 0.6293 0.7999 0.7156 0.5359 2.4114 1.2697 1.0301 1.6923 2.0364 0.5673 1.9587 1.1761 1.5259 0.7040 2.4270 0.8431 0.7578 0.6608 0.5942 1.6202 1.0910 0.7701 2.5453 1.5170 1.3698 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