Gaussian 09 GINC-KIMIK2079 CBGUSER 000176483 EM64L-G09RevD.01 20-Sep-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 228.2032999999999 0 1 AuxInfo=1/0/N:16,14,19,18,4,6,17,15,2,9,12,11,8,3,13,1,10,7,5/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3CC3CC3CC3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s5;s5;s3;s7;s8;s7s9;s10s11;s8;s10;s11;s13;s15;s17s18;s2;s2;s4;s4;s6;s6;s9;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10148.inp" -scrdir="/scratch/" chk=000176483.chk nprocshared=4 mem=3800MB #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 000176483 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 2 3 5 4 20 21 6 9 6 22 23 7 8 24 25 10 12 11 14 12 26 13 15 13 16 27 17 28 29 30 18 31 32 33 34 19 35 19 36 37 1.5042 1.3984 1.4024 1.5345 1.0945 1.0891 1.4955 1.3768 1.5316 1.0994 1.0946 1.423 1.4012 1.0936 1.0949 1.4407 1.4259 1.3906 1.5003 1.3978 1.0848 1.4194 1.4182 1.396 1.5041 1.0875 1.4055 1.0936 1.0904 1.0921 1.3978 1.0869 1.0897 1.0967 1.0951 1.391 1.0829 1.3857 1.0861 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 20 1 1 6 2 2 2 6 6 22 1 1 7 3 3 3 4 4 24 5 5 10 5 5 11 3 3 12 7 7 13 8 8 13 7 7 9 10 10 11 8 8 8 28 28 29 10 10 18 11 11 11 32 32 33 13 13 19 15 15 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 5 5 4 20 21 20 21 21 6 9 9 6 22 23 22 23 23 7 8 8 4 24 25 24 25 25 10 12 12 11 14 14 12 26 26 13 15 15 13 16 16 9 27 27 11 17 17 28 29 30 29 30 30 18 31 31 32 33 34 33 34 34 19 35 35 19 36 36 18 37 37 109.7087 128.6702 121.5784 101.7473 111.0679 115.3783 109.1861 106.051 112.5596 111.615 120.8697 127.473 106.5038 109.2598 112.5229 108.9913 112.4649 107.0449 119.0319 121.2588 119.7093 101.0856 112.6032 110.1323 111.4335 111.2549 110.0686 119.1102 117.2767 123.6124 121.0011 123.6174 115.3545 118.3074 121.2655 120.427 119.345 124.1654 116.4896 120.8693 118.3456 120.7848 122.926 120.7816 116.2903 119.9631 120.686 119.3509 110.8075 111.2393 116.2157 112.7635 106.2027 99.1221 122.2654 121.1681 116.5664 115.6749 111.374 110.5707 100.7173 107.604 110.4532 121.0461 124.5448 114.3799 119.9837 119.9027 120.1135 119.5292 120.2773 120.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 3 5 5 5 2 2 5 5 2 2 3 3 1 1 1 20 20 20 21 21 21 1 1 1 9 9 9 1 1 6 6 2 2 2 22 22 22 23 23 23 1 1 8 8 1 1 7 7 5 5 12 12 5 5 10 10 5 5 14 14 5 5 5 11 11 11 3 3 26 26 7 7 15 15 7 7 13 13 8 8 16 16 8 8 8 13 13 13 10 10 11 11 10 10 31 31 13 13 35 35 15 15 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 2 2 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 20 21 4 20 21 6 9 6 9 7 8 7 8 6 22 23 6 22 23 6 22 23 4 24 25 4 24 25 12 26 12 26 3 24 25 3 24 25 3 24 25 10 12 10 12 11 14 11 14 13 15 13 15 9 27 9 27 13 16 13 16 28 29 30 28 29 30 7 27 7 27 11 17 11 17 18 31 18 31 10 17 10 17 32 33 34 32 33 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 -17.9376 98.1549 -132.2189 164.4428 -79.4648 50.1615 -0.3924 -178.1967 177.4262 -0.3781 178.394 -1.5129 1.0246 -178.8823 29.3008 -88.2835 152.9638 -88.1584 154.2573 35.5047 150.3216 32.7372 -86.0154 18.5328 137.5402 -99.1954 -163.8421 -44.8346 78.4298 -0.5248 179.3672 -177.9524 1.9396 -29.2866 -149.1326 87.6205 88.4753 -31.3708 -154.6176 -152.9857 87.1683 -36.0786 179.559 -0.7447 -0.5326 179.1637 -179.6813 2.2974 0.4124 -177.6089 0.2992 -179.7252 -179.3767 0.599 -0.1511 -179.6064 179.5302 0.075 -0.0458 -179.8424 178.1309 -1.6657 -78.048 48.2359 160.6298 103.8287 -129.8874 -17.4935 0.7917 -179.7303 -179.1012 0.3768 0.0605 179.9666 -179.9169 -0.0109 -179.9826 0.0461 -0.0063 -179.9776 -0.192 179.9007 179.5996 -0.3076 -158.9556 -44.7685 78.44 21.2476 135.4347 -101.3568 0.0158 -177.9064 179.9224 2.0002 0.019 179.9051 179.9916 -0.1224 -0.003 -179.5686 178.1181 -1.4475 -0.0141 179.5519 -179.8999 -0.3339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10375 LenP2D= 34189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.02D-05 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00262 0.00535 0.00948 0.01150 0.01578 0.01604 0.01671 0.01715 0.01750 0.01768 0.01828 0.01921 0.01962 0.02002 0.02032 0.02083 0.02098 0.02182 0.02196 0.02227 0.02240 0.02255 0.02454 0.03215 0.03514 0.04894 0.05263 0.05967 0.06071 0.06894 0.06924 0.07106 0.07234 0.07260 0.07299 0.08069 0.08147 0.09306 0.10918 0.15005 0.15549 0.15862 0.15959 0.15993 0.15999 0.16005 0.16037 0.16071 0.16086 0.16168 0.16284 0.21554 0.21992 0.22541 0.22574 0.23208 0.23820 0.24723 0.24738 0.24850 0.25045 0.27028 0.27846 0.28068 0.30167 0.30801 0.32031 0.32195 0.32425 0.33744 0.34021 0.34070 0.34255 0.34305 0.34323 0.34384 0.34418 0.34462 0.34697 0.34964 0.35128 0.35178 0.35244 0.35284 0.35380 0.35651 0.35684 0.37810 0.38979 0.39330 0.40343 0.41520 0.42441 0.43272 0.43623 0.44227 0.45456 0.45590 0.46654 0.47518 0.48473 0.51538 0.60216 0.70577 RFO step: Lambda=-4.94684949D-08. 1 2 3 0.00099097 0.00000167 0.00000000 0.00000161 0.00000008 0.00000008 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 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.90682 2.66979 2.72678 2.94228 2.09727 2.08230 2.87451 2.67081 2.93511 2.09053 2.08652 2.74540 2.77858 2.08795 2.09739 2.76922 2.69857 2.64438 2.88364 2.64197 2.07072 2.71970 2.70297 2.75671 2.87811 2.06489 2.70786 2.09310 2.07608 2.08127 2.64644 2.06601 2.08890 2.07648 2.09400 2.64495 2.06601 2.68616 2.07038 2.07046 1.88809 2.28426 2.11044 1.81371 1.93434 1.98305 1.91359 1.95139 1.86812 1.95119 2.11677 2.21513 1.82292 1.90872 1.96388 1.90787 1.97635 1.88294 2.04510 2.16304 2.07476 1.78863 1.97139 1.92736 1.97402 1.93561 1.86779 2.09353 2.08877 2.10086 2.10335 2.09840 2.08013 2.07354 2.10503 2.10407 2.08244 2.13543 2.06512 2.10794 2.12324 2.05197 2.12836 2.08924 2.06547 2.09511 2.07387 2.11322 1.97001 1.93972 1.93826 1.87742 1.87331 1.86005 2.12621 2.09627 2.06071 1.92856 1.96587 1.95333 1.86210 1.86670 1.88216 2.12291 2.08695 2.07325 2.09141 2.09428 2.09749 2.08683 2.09854 2.09781 -0.29891 1.75527 -2.42368 2.81166 -1.41734 0.68689 -0.02779 3.09975 3.14113 -0.01450 -3.03248 0.08307 0.07476 -3.09288 0.49955 -1.54083 2.65016 -1.56895 2.67385 0.58165 2.64526 0.60488 -1.48732 0.34152 2.47112 -1.72127 -2.78507 -0.65546 1.43533 -0.04105 3.13547 3.08423 -0.02244 -0.50690 -2.63471 1.55004 1.53407 -0.59374 -2.69217 -2.64940 1.50598 -0.59246 3.05359 -0.08119 -0.06333 3.08508 -2.97214 0.22486 0.14299 -2.94319 -0.04352 3.11961 3.09121 -0.02885 0.02870 -3.12945 -3.10605 0.01899 -0.11346 3.03837 2.97330 -0.15806 -1.58564 0.52539 2.59288 1.61063 -2.56152 -0.49403 0.03361 -3.09165 3.14030 0.01505 0.07537 -3.11343 -3.08689 0.00750 3.11375 -0.02841 -0.00652 3.13451 0.00315 -3.09016 3.13491 0.04161 -2.29059 -0.20988 1.91430 0.86092 2.94163 -1.21738 -0.00357 -3.13209 3.09031 -0.03822 0.00131 -3.14128 -3.13973 0.00087 -0.00170 -3.13837 3.12693 -0.00974 0.00288 3.13955 -3.13772 -0.00105 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00024 0.00047 0.00027 0.00049 -0.00003 0.00003 -0.00008 -0.00002 0.00006 0.00007 0.00012 0.00012 -0.00012 -0.00014 -0.00035 -0.00038 -0.00022 -0.00020 -0.00033 0.00001 0.00003 -0.00010 0.00003 0.00003 0.00004 0.00004 0.00017 0.00007 0.00012 0.00001 -0.00006 -0.00003 0.00000 0.00003 -0.00010 0.00000 -0.00007 0.00003 0.00383 0.00377 0.00405 0.00380 0.00375 0.00402 -0.00002 -0.00001 -0.00012 -0.00011 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00010 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00006 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 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0.00136 0.00116 0.00120 0.00000 -0.00018 0.00010 -0.00008 -0.00006 -0.00003 0.00013 0.00016 0.00002 0.00005 -0.00017 -0.00015 -0.00013 -0.00016 -0.00023 -0.00026 -0.00011 -0.00019 -0.00006 -0.00001 -0.00009 0.00004 -0.00003 -0.00010 0.00000 -0.00007 0.00005 0.00003 0.00003 0.00001 -0.00009 -0.00006 -0.00002 0.00001 0.00008 0.00005 0.00010 0.00007 -0.00002 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00003 0.00001 0.00005 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00003 -0.00006 0.00013 -0.00002 0.00003 0.00002 0.00009 -0.00005 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00006 -0.00008 0.00002 -0.00006 0.00008 -0.00008 0.00003 0.00002 0.00002 -0.00004 -0.00003 0.00007 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00006 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00003 0.00000 0.00003 -0.00009 -0.00026 0.00033 0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00038 -0.00037 0.00000 0.00000 0.00000 0.00009 0.00003 -0.00012 0.00015 -0.00024 0.00013 -0.00008 0.00005 -0.00001 -0.00003 -0.00002 0.00005 -0.00035 0.00019 0.00009 -0.00002 -0.00008 0.00016 -0.00003 -0.00003 0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00012 -0.00008 -0.00006 -0.00005 -0.00001 0.00002 0.00010 0.00005 0.00004 -0.00002 -0.00002 0.00040 0.00007 0.00048 0.00009 0.00010 0.00008 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00009 -0.00004 -0.00015 -0.00010 -0.00021 -0.00005 -0.00005 -0.00008 -0.00003 -0.00002 -0.00006 -0.00004 -0.00004 -0.00008 0.00008 -0.00007 -0.00031 -0.00046 -0.00023 0.00030 0.00019 0.00072 0.00016 0.00002 0.00031 0.00017 0.00002 0.00021 -0.00013 0.00006 0.00008 0.00016 -0.00046 -0.00038 0.00083 0.00065 0.00056 0.00137 0.00119 0.00110 0.00004 -0.00015 0.00015 -0.00004 0.00011 0.00004 0.00024 0.00017 -0.00004 0.00002 -0.00017 -0.00011 -0.00023 -0.00016 -0.00030 -0.00023 0.00372 0.00358 0.00399 0.00379 0.00366 0.00407 -0.00005 -0.00011 -0.00012 -0.00018 0.00005 0.00004 -0.00001 -0.00002 -0.00008 -0.00005 -0.00001 0.00001 0.00008 0.00005 0.00009 0.00006 2.90680 2.66980 2.72678 2.94233 2.09725 2.08229 2.87454 2.67082 2.93516 2.09053 2.08652 2.74540 2.77866 2.08794 2.09737 2.76920 2.69854 2.64435 2.88364 2.64199 2.07072 2.71967 2.70293 2.75672 2.87805 2.06491 2.70784 2.09304 2.07621 2.08125 2.64647 2.06602 2.08900 2.07643 2.09398 2.64497 2.06603 2.68617 2.07038 2.07047 1.88815 2.28418 2.11046 1.81364 1.93442 1.98297 1.91362 1.95141 1.86814 1.95115 2.11674 2.21520 1.82292 1.90875 1.96388 1.90785 1.97633 1.88294 2.04510 2.16297 2.07484 1.78863 1.97139 1.92735 1.97402 1.93555 1.86785 2.09351 2.08877 2.10089 2.10325 2.09814 2.08045 2.07356 2.10507 2.10403 2.08239 2.13547 2.06514 2.10793 2.12361 2.05160 2.12836 2.08924 2.06547 2.09520 2.07389 2.11310 1.97016 1.93948 1.93838 1.87734 1.87336 1.86004 2.12618 2.09626 2.06075 1.92822 1.96606 1.95342 1.86208 1.86663 1.88232 2.12288 2.08692 2.07331 2.09142 2.09426 2.09751 2.08683 2.09852 2.09782 -0.29903 1.75519 -2.42374 2.81162 -1.41734 0.68691 -0.02769 3.09980 3.14117 -0.01452 -3.03250 0.08346 0.07482 -3.09240 0.49965 -1.54073 2.65023 -1.56894 2.67387 0.58165 2.64522 0.60485 -1.48737 0.34148 2.47107 -1.72124 -2.78504 -0.65545 1.43542 -0.04109 3.13532 3.08413 -0.02265 -0.50695 -2.63475 1.54996 1.53405 -0.59376 -2.69223 -2.64944 1.50594 -0.59253 3.05367 -0.08125 -0.06364 3.08462 -2.97237 0.22516 0.14318 -2.94247 -0.04336 3.11963 3.09152 -0.02868 0.02872 -3.12924 -3.10618 0.01905 -0.11337 3.03853 2.97284 -0.15844 -1.58481 0.52605 2.59345 1.61199 -2.56034 -0.49294 0.03365 -3.09180 3.14045 0.01500 0.07548 -3.11339 -3.08665 0.00767 3.11371 -0.02839 -0.00669 3.13440 0.00292 -3.09032 3.13461 0.04138 -2.28687 -0.20630 1.91829 0.86472 2.94529 -1.21331 -0.00362 -3.13221 3.09020 -0.03839 0.00136 -3.14124 -3.13974 0.00085 -0.00178 -3.13842 3.12691 -0.00973 0.00295 3.13960 -3.13764 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.007323 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369566e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 2 3 5 4 20 21 6 9 6 22 23 7 8 24 25 10 12 11 14 12 26 13 15 13 16 27 17 28 29 30 18 31 32 33 34 19 35 19 36 37 1.5382 1.4128 1.4429 1.557 1.1098 1.1019 1.5211 1.4133 1.5532 1.1063 1.1041 1.4528 1.4704 1.1049 1.1099 1.4654 1.428 1.3993 1.526 1.3981 1.0958 1.4392 1.4303 1.4588 1.523 1.0927 1.4329 1.1076 1.0986 1.1014 1.4004 1.0933 1.1054 1.0988 1.1081 1.3996 1.0933 1.4215 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 20 1 1 6 2 2 2 6 6 22 1 1 7 3 3 3 4 4 24 5 5 10 5 5 11 3 3 12 7 7 13 8 8 13 7 7 9 10 10 11 8 8 8 28 28 29 10 10 18 11 11 11 32 32 33 13 13 19 15 15 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 5 5 4 20 21 20 21 21 6 9 9 6 22 23 22 23 23 7 8 8 4 24 25 24 25 25 10 12 12 11 14 14 12 26 26 13 15 15 13 16 16 9 27 27 11 17 17 28 29 30 29 30 30 18 31 31 32 33 34 33 34 34 19 35 35 19 36 36 18 37 37 108.1793 130.8785 120.919 103.9176 110.8295 113.6206 109.6408 111.8065 107.0355 111.7947 121.2822 126.9175 104.4457 109.3617 112.5219 109.3127 113.2365 107.8844 117.1758 123.9329 118.8749 102.4812 112.9521 110.4294 113.1031 110.902 107.0164 119.9507 119.678 120.3702 120.5129 120.2296 119.1825 118.8054 120.6094 120.5546 119.315 122.3513 118.3226 120.776 121.6525 117.569 121.9463 119.7046 118.3425 120.0412 118.824 121.0783 112.8731 111.1378 111.054 107.5683 107.3325 106.5731 121.8227 120.1075 118.0698 110.4985 112.636 111.9176 106.6903 106.9542 107.84 121.634 119.5732 118.7886 119.8289 119.9936 120.1776 119.5664 120.2373 120.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 3 5 5 5 2 2 5 5 2 2 3 3 1 1 1 20 20 20 21 21 21 1 1 1 9 9 9 1 1 6 6 2 2 2 22 22 22 23 23 23 1 1 8 8 1 1 7 7 5 5 12 12 5 5 10 10 5 5 14 14 5 5 5 11 11 11 3 3 26 26 7 7 15 15 7 7 13 13 8 8 16 16 8 8 8 13 13 13 10 10 11 11 10 10 31 31 13 13 35 35 15 15 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 2 2 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 20 21 4 20 21 6 9 6 9 7 8 7 8 6 22 23 6 22 23 6 22 23 4 24 25 4 24 25 12 26 12 26 3 24 25 3 24 25 3 24 25 10 12 10 12 11 14 11 14 13 15 13 15 9 27 9 27 13 16 13 16 28 29 30 28 29 30 7 27 7 27 11 17 11 17 18 31 18 31 10 17 10 17 32 33 34 32 33 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -17.1263 100.5697 -138.8668 161.0965 -81.2075 39.356 -1.5925 177.6028 179.9737 -0.8309 -173.7486 4.7595 4.2832 -177.2087 28.6222 -88.2831 151.8428 -89.8943 153.2004 33.3263 151.5621 34.6568 -85.2173 19.5674 141.5847 -98.6216 -159.5725 -37.5552 82.2385 -2.3519 179.6489 176.7136 -1.2855 -29.0432 -150.9577 88.8108 87.896 -34.0185 -154.25 -151.7992 86.2863 -33.9452 174.9577 -4.6516 -3.6287 176.762 -170.2913 12.8833 8.193 -168.6324 -2.4934 178.7404 177.1132 -1.653 1.6443 -179.3042 -177.9634 1.0882 -6.5006 174.0855 170.3578 -9.0562 -90.8505 30.1029 148.5613 92.2821 -146.7645 -28.3061 1.9258 -177.1382 179.926 0.862 4.3183 -178.3865 -176.8657 0.4295 178.4047 -1.6277 -0.3733 179.5943 0.1802 -177.053 179.6174 2.3842 -131.2409 -12.0252 109.6814 49.3272 168.5429 -69.7506 -0.2043 -179.4558 177.0619 -2.1896 0.0748 -179.9822 -179.8934 0.0496 -0.0974 -179.8155 179.1597 -0.5583 0.1647 179.8829 -179.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 AuxInfo=1/0/N:16,14,19,18,4,6,17,15,2,9,12,11,8,3,13,1,10,7,5/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3CC3CC3CC3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s5;s5;s3;s7;s8;s7s9;s10s11;s8;s10;s11;s13;s15;s17s18;s2;s2;s4;s4;s6;s6;s9;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.504235 0.000000 1.398447 2.374279 0.000000 2.357432 1.534549 2.337311 0.000000 1.402385 2.620231 2.444651 3.725239 0.000000 2.394376 2.456787 1.495517 1.531553 3.725811 0.000000 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2.490839 3.867630 1.428022 3.824035 1.398070 2.510515 4.316501 0.000000 4.333165 5.488674 5.170064 6.687520 2.895893 6.609408 2.506775 2.485011 4.976650 1.439201 1.458787 3.813788 0.000000 3.059546 3.014846 4.462879 4.559825 2.598034 5.241886 3.910278 1.525957 5.315458 4.411013 2.523703 5.078086 3.871611 0.000000 5.007583 6.484977 5.194992 7.295819 3.850272 6.707201 2.537035 4.323871 4.350822 1.430349 3.803575 2.953094 2.463840 5.834822 0.000000 5.112372 5.651627 6.365218 7.104681 3.902100 7.535567 4.410495 2.552372 6.684090 3.880381 1.523029 5.838280 2.550338 2.950153 5.012166 0.000000 5.765032 6.900281 6.562921 8.108355 4.328789 8.021101 3.811040 3.793825 6.248163 2.472479 2.517835 4.981918 1.432939 5.033024 2.808677 2.906456 0.000000 6.266654 7.691199 6.564002 8.591904 5.000217 8.080222 3.822737 5.169526 5.750319 2.473776 4.310467 4.352922 2.852647 6.639467 1.400434 5.191617 2.437813 0.000000 6.589465 7.873472 7.158654 8.954256 5.196238 8.666419 4.326785 4.956285 6.577306 2.861749 3.805497 5.206722 2.473089 6.300406 2.441739 4.304538 1.399646 1.421453 0.000000 2.193617 1.109829 3.003776 2.194894 3.193538 2.952931 4.478179 3.549059 4.316980 5.684569 4.940136 4.892401 5.870142 2.983686 6.966185 5.828853 7.260059 8.145380 8.275949 0.000000 2.222301 1.101907 3.274324 2.216540 3.009399 3.399323 4.358535 3.161158 4.545257 5.443475 4.465569 4.951965 5.470612 2.652681 6.777701 5.247359 6.817845 7.879394 7.898278 1.778333 0.000000 2.913138 2.188630 2.869577 1.106261 4.174091 2.184662 5.056275 4.983712 4.076526 6.377339 6.232108 4.994748 6.855858 4.938654 7.450820 7.273132 8.235062 8.712366 9.063684 3.066690 2.413000 0.000000 3.387734 2.227176 3.355902 1.104140 4.782572 2.232649 5.812744 5.498103 4.704847 7.196776 6.875054 5.750791 7.638182 5.120828 8.328362 7.854118 9.061027 9.623092 9.953838 2.426446 2.760686 1.786941 0.000000 3.313711 3.409808 2.201229 2.231583 4.591867 1.104894 4.931852 5.862720 2.886926 6.368311 7.044051 4.221305 7.278909 6.209144 7.119800 8.367506 8.655083 8.501735 9.195506 4.007075 4.219931 2.428722 2.792207 0.000000 3.021845 2.957668 2.173540 2.207788 4.337849 1.109891 4.878108 5.490192 3.105607 6.330317 6.764173 4.356646 7.140665 5.624861 7.196856 8.036225 8.549487 8.574319 9.182910 3.051884 4.004183 3.078050 2.458915 1.780561 0.000000 3.455565 4.572711 2.185261 4.269919 3.984028 2.897958 3.463177 5.452672 1.095777 4.680484 6.253208 2.170924 5.946496 6.384673 4.986931 7.760454 7.150364 6.365126 7.336283 5.115672 5.425570 4.550739 5.119804 2.805491 3.239837 0.000000 3.913405 5.420986 3.403869 5.749061 3.481301 4.759903 2.186245 4.699975 2.144544 2.728721 4.956689 1.092694 4.158853 6.044143 2.596355 6.449650 5.097493 3.932650 5.021637 5.971361 6.028789 5.953144 6.753972 4.959597 5.199087 2.473973 0.000000 3.398900 3.032087 4.790662 4.458114 3.156965 5.401368 4.500001 2.206646 5.755350 5.031754 3.097841 5.617458 4.459971 1.107621 6.455355 3.315914 5.573507 7.245413 6.866455 3.195685 2.290725 4.634564 4.974323 6.288212 5.914087 6.803091 6.605523 0.000000 2.762619 2.450446 4.075255 3.983901 2.738606 4.653293 4.117651 2.178207 5.075035 4.875216 3.379347 5.076587 4.586065 1.098613 6.271087 3.958894 5.830804 7.206659 7.018959 2.084268 2.365078 4.569560 4.405468 5.694838 4.869325 6.083988 6.098300 1.779992 0.000000 4.081135 4.044522 5.460676 5.596295 3.461829 6.261816 4.620599 2.179232 6.233230 4.862209 2.668023 5.873374 4.072672 1.101358 6.237181 2.585088 5.015309 6.867967 6.343093 3.837445 3.677296 6.012676 6.078172 7.258037 6.555735 7.306548 6.771260 1.779512 1.763576 0.000000 5.147128 6.676820 5.031968 7.286853 4.220562 6.491535 2.778494 4.987716 3.951756 2.193177 4.696559 2.624777 3.461208 6.482605 1.093284 6.002757 3.901608 2.144147 3.421239 7.184089 7.101025 7.447862 8.319341 6.779212 6.943299 4.377669 1.903979 7.101196 6.784622 6.987323 0.000000 5.790598 6.377410 6.984740 7.751367 4.551633 8.188666 4.879543 3.333206 7.208520 4.156707 2.172701 6.277522 2.771761 3.855900 5.118389 1.105400 2.734731 5.092446 4.058296 6.686534 5.893859 7.784730 8.554192 8.935542 8.786582 8.259246 6.788753 4.011647 4.914340 3.590703 6.153644 0.000000 5.137123 5.371114 6.489743 6.850766 4.149022 7.492581 4.957934 2.695961 7.025399 4.694434 2.194368 6.362065 3.484484 2.510459 5.934024 1.098828 3.988399 6.227400 5.387680 5.485950 4.814630 7.007481 7.494550 8.361200 7.987361 8.119386 7.096062 2.642920 3.551103 2.011906 6.871140 1.768337 0.000000 5.778805 6.351170 6.999240 7.847618 4.537921 8.195958 4.939639 3.230278 7.251828 4.279331 2.192581 6.347638 2.937742 3.539873 5.276905 1.108097 2.998114 5.302670 4.311858 6.376993 6.045145 8.125435 8.555111 9.077730 8.584839 8.311519 6.889797 4.091477 4.412075 2.913533 6.290700 1.778809 1.783635 0.000000 6.390524 7.365777 7.332138 8.667881 4.964562 8.737624 4.692341 4.135058 7.159255 3.464294 2.742171 5.952646 2.189737 5.133530 3.901829 2.509750 1.093287 3.423393 2.151307 7.668218 7.154899 8.783244 9.570936 9.425029 9.265367 8.107841 6.147629 5.602530 6.028729 4.918679 4.994607 2.129375 3.573456 2.439939 0.000000 7.171335 8.636355 7.324022 9.448136 5.973479 8.823209 4.702235 6.239218 6.366033 3.462150 5.405919 4.992445 3.948231 7.717948 2.166923 6.256694 3.431567 1.095596 2.187819 9.103395 8.872978 9.554255 10.489325 9.162286 9.296339 6.837923 4.364430 8.326734 8.252438 7.951804 2.462617 6.106856 7.304191 6.320057 4.327613 0.000000 7.667734 8.923102 8.253845 10.027629 6.263358 9.760857 5.422395 5.924009 7.656560 3.957391 4.684908 6.277963 3.464121 7.195593 3.434795 4.918567 2.168856 2.188053 1.095643 9.309933 8.902748 10.117893 11.023568 10.283129 10.276315 8.389099 6.029730 7.735710 7.959873 7.135765 4.322198 4.527306 6.003095 4.799024 2.477940 2.523249 0.000000 0.7233980 0.2783281 0.2038578 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= 220 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10330 LenP2D= 33875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.69D-05 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -733.476233946503 -733.603189379358 -0.126955432855 -733.796041894868 -0.192852515509 -733.793010890495 0.003031004373 -733.807558767814 -0.014547877319 -733.808304443154 -0.000745675340 -733.808328508988 -0.000024065834 -733.808335173313 -0.000006664325 -733.808335529024 -0.000000355711 -733.808526662495 -0.000191133471 -733.808527149223 -0.000000486729 -733.808527003276 0.000000145948 -733.808527227484 -0.000000224208 -733.808527236283 -0.000000008799 -733.808527236714 -0.000000000431 -733.808527236794 -0.000000000080 -733.808527236841 -0.000000000046 -733.808527236831 0.000000000009 -733.808527237 18 7.313220435316e+02 -4.408020604148e+03 1.590697157544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 498073600 MDV= 168899311 LenX= 168899311 LenY= 168847794 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46245340e-01 -4.31816611e-01 -6.08725610e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007775077 0.002225580 -0.000699238 -0.017813397 0.008347080 0.010833777 -0.008836551 -0.013612925 -0.002172641 -0.018194758 -0.002203182 0.000930518 -0.008106286 0.009169378 0.000702278 -0.001883871 -0.001850457 0.005485566 -0.007425955 0.017298932 0.000423468 0.030052352 -0.038985661 -0.005204024 0.019526830 0.016556202 0.000037486 0.008742455 0.014411825 0.000181113 -0.019334334 -0.028047484 0.003211832 0.007251461 0.008423032 -0.000327911 0.013505564 0.005108157 0.001236690 -0.007340119 -0.010873503 -0.011856965 -0.000221394 0.010467618 0.000055118 0.007013647 -0.007932966 0.011058351 0.025368807 0.009353174 -0.001952686 -0.010291580 0.021735410 0.000335521 0.010473166 -0.015674225 -0.000177729 0.001152577 -0.008190615 -0.005278044 0.005126160 -0.008638946 -0.003977479 0.000106535 -0.000027301 0.004784017 -0.006180583 -0.003738564 -0.001803656 -0.005265840 0.006962140 -0.000132594 -0.005267632 0.003450304 -0.006873328 -0.002660439 0.006697390 0.000124084 0.006534582 0.002667076 0.000316035 -0.008660556 -0.003365156 0.003130257 -0.013053948 0.003674029 0.003313529 0.012179587 0.000774098 0.003655446 -0.005380824 0.004151332 -0.000053568 0.009505305 0.006854923 -0.002536223 -0.006903146 -0.004303076 -0.002750062 -0.000615187 -0.006889795 -0.004754677 -0.004868269 -0.008679738 0.000516388 0.002818233 0.006060234 0.000125013 0.006722487 -0.001374321 0.000094340 0.038985661 0.009712771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.838663662242 -733.838675296747 -0.000011634505 -733.838675257233 0.000000039514 -733.838675310248 -0.000000053015 -733.838675313457 -0.000000003209 -733.838675313913 -0.000000000456 -733.838675313974 -0.000000000061 -733.838675313916 0.000000000057 -733.838675314 8 7.299001833957e+02 -4.357920467042e+03 1.566444067893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 498073600 MDV= 168899311 LenX= 168899311 LenY= 168847794 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.17439 0.81370 0.74728 0.47559 0.90638 0.90062 0.77121 -0.10473 0.01918 0.21727 1.17428 0.81415 0.72262 0.65655 0.85001 0.90484 0.91260 0.09678 0.16846 0.22060 1.17440 0.81382 0.75497 0.42119 0.89723 0.92663 0.76283 -0.06905 -0.20899 0.20839 1.17432 0.81421 0.72279 0.64434 0.89169 0.84572 0.91201 0.17373 0.08075 0.21316 1.17435 0.81372 0.74498 0.52441 0.91085 0.90698 0.77994 -0.04862 -0.15193 0.22244 1.17426 0.81419 0.72159 0.65546 0.87435 0.88745 0.91399 0.12713 0.16154 0.22169 1.17433 0.81375 0.74856 0.47905 0.90952 0.91606 0.78054 -0.10731 -0.16602 0.22201 1.17439 0.81376 0.74667 0.46394 0.91470 0.88482 0.77149 0.05091 -0.08642 0.20994 1.17435 0.81401 0.74607 0.57266 0.92630 0.93354 0.76720 0.14326 0.16998 0.25168 1.17433 0.81372 0.74928 0.48295 0.91338 0.91927 0.77422 -0.05801 -0.14385 0.21297 1.17437 0.81380 0.74747 0.44559 0.91730 0.88788 0.77391 0.03728 -0.10799 0.22518 1.17434 0.81397 0.74886 0.55583 0.93211 0.92788 0.76453 0.12303 0.12346 0.25025 1.17434 0.81375 0.75012 0.48432 0.91767 0.91427 0.77646 -0.10089 -0.22798 0.20645 1.17417 0.81425 0.72070 0.74992 0.92880 0.89077 0.91656 0.22613 0.19460 0.23732 1.17435 0.81398 0.75058 0.54692 0.92590 0.93168 0.76243 0.06138 0.15592 0.25097 1.17417 0.81426 0.71939 0.74767 0.92590 0.89115 0.91937 0.25405 0.19371 0.22931 1.17436 0.81397 0.75008 0.56270 0.91565 0.94270 0.76133 0.05344 0.15761 0.26357 1.17440 0.81410 0.75233 0.53656 0.92436 0.92646 0.75813 0.04149 0.09391 0.24851 1.17440 0.81410 0.75262 0.54263 0.93801 0.91476 0.75621 0.15228 -0.01629 0.24747 0.51313 0.26823 0.51659 0.24613 0.51435 0.26335 0.51532 0.26669 0.51360 0.26348 0.51062 0.26607 0.51678 0.24190 0.52088 0.25625 0.50859 0.26566 0.51519 0.23834 0.51347 0.24921 0.52055 0.25859 0.50962 0.25687 0.51497 0.23606 0.50721 0.25761 0.51958 0.23478 0.51657 0.25724 0.51664 0.25751 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.079114 -0.520884 0.318575 -0.472705 0.122879 -0.551647 0.229525 0.055809 -0.499034 0.161729 0.085205 -0.414264 0.291484 -0.853214 -0.374119 -0.868977 -0.395397 -0.270251 -0.276200 0.218638 0.237280 0.222294 0.217982 0.222923 0.223315 0.241323 0.222869 0.225745 0.246475 0.237317 0.220865 0.233509 0.248974 0.235182 0.245642 0.226187 0.225852 0.00000 -3.70900204e-01 -3.69193464e-01 3.43665272e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9427 -0.9384 0.0087 1.3302 -98.8867 -99.5419 -117.6251 -0.3428 0.5463 -0.2071 6.4645 5.8094 -12.2739 -0.3428 0.5463 -0.2071 23.8296 37.3166 4.6771 13.7613 11.1411 2.9892 -6.7820 1.2252 -0.1326 -1.4622 -4723.6238 -1946.0980 -190.7234 14.9990 35.6348 12.0545 -0.5692 0.7452 6.1156 -1111.8847 -917.5171 -391.2213 3.0120 -2.6353 -1.4858 0 -733.8386753 6.719E-9 1.195E-5 4.8062098,4.3191114,-9.1253212,-0.2548843,0.4061842,-0.1539572 C01 [X(C19H18)] -0.3709002 -0.3691935 0.0034367 @ -0.000021698 0.000021043 0.000010117 0.000022213 -0.000038013 -0.000022494 0.000002266 0.000002951 -0.000012500 -0.000014717 0.000000806 0.000002957 0.000004493 -0.000026861 0.000017437 -0.000017579 0.000013369 -0.000003435 0.000011272 0.000023288 -0.000002513 0.000001426 -0.000016627 0.000009936 -0.000000505 -0.000000882 -0.000000075 0.000001608 0.000023727 0.000004272 -0.000006294 0.000005434 0.000023112 0.000007444 -0.000011324 0.000003378 0.000003411 -0.000024335 -0.000005388 0.000024877 -0.000013150 0.000021912 -0.000009630 -0.000005940 -0.000004728 0.000002003 0.000005783 -0.000042017 -0.000013064 -0.000009694 -0.000000040 0.000010135 0.000000551 0.000005216 0.000002511 0.000006920 0.000000595 0.000001911 0.000001598 0.000002175 0.000005617 0.000005905 -0.000002578 0.000000597 0.000003965 0.000000174 -0.000000610 0.000000204 -0.000002271 0.000001204 -0.000001497 0.000000312 0.000007100 -0.000006207 -0.000000974 0.000006131 0.000005469 -0.000005370 0.000004137 0.000005594 -0.000004305 -0.000010390 0.000007229 -0.000014644 -0.000033770 0.000017448 -0.000017309 -0.000005944 0.000000118 0.000001138 -0.000006995 0.000002573 -0.000002354 0.000001354 0.000007961 0.000015099 0.000000454 0.000005645 0.000011569 0.000019258 0.000002552 0.000008170 0.000000778 -0.000011686 0.000000279 -0.000002612 0.000001851 -0.000000708 0.000001610 -0.000005764 0.000005853 228.2032999999999 AuxInfo=1/0/N:16,14,19,18,4,6,17,15,2,9,12,11,8,3,13,1,10,7,5/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3CC3CC3CC3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s5;s5;s3;s7;s8;s7s9;s10s11;s8;s10;s11;s13;s15;s17s18;s2;s2;s4;s4;s6;s6;s9;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000176483 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:16,14,19,18,4,6,17,15,2,9,12,11,8,3,13,1,10,7,5/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3CC3CC3CC3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s5;s5;s3;s7;s8;s7s9;s10s11;s8;s10;s11;s13;s15;s17s18;s2;s2;s4;s4;s6;s6;s9;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11014.inp" -scrdir="/scratch/" chk=000176483-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 000176483 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 (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| 0.000046 0.000013 0.008765 0.001939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.000621e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.7375428431 226 528 226 66 66 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 37 37 37 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 0 228.2032999999999 AuxInfo=1/0/N:16,14,19,18,4,6,17,15,2,9,12,11,8,3,13,1,10,7,5/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3CC3CC3CC3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s5;s5;s3;s7;s8;s7s9;s10s11;s8;s10;s11;s13;s15;s17s18;s2;s2;s4;s4;s6;s6;s9;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.538224 0.000000 1.412791 2.391266 0.000000 2.437717 1.556987 2.397382 0.000000 1.442949 2.711729 2.484560 3.841472 0.000000 2.430142 2.458286 1.521124 1.553195 3.796961 0.000000 2.471356 3.962746 2.835089 4.801258 1.452801 4.347018 0.000000 2.571534 3.272431 3.853453 4.687753 1.470364 4.997050 2.517079 0.000000 2.463150 3.744466 1.413329 3.756217 2.888304 2.625641 2.471157 4.357205 0.000000 3.819979 5.221796 4.299347 6.187962 2.526623 5.810163 1.465409 2.895636 3.803169 0.000000 3.827554 4.654214 4.973825 6.026305 2.491888 6.248535 2.888607 1.399347 5.185166 2.510271 0.000000 2.821064 4.333039 2.419969 4.740277 2.490840 3.867630 1.428023 3.824036 1.398070 2.510515 4.316502 0.000000 4.333166 5.488673 5.170063 6.687519 2.895892 6.609408 2.506775 2.485010 4.976650 1.439201 1.458786 3.813789 0.000000 3.059547 3.014846 4.462879 4.559825 2.598034 5.241886 3.910278 1.525957 5.315458 4.411012 2.523703 5.078086 3.871611 0.000000 5.007583 6.484977 5.194991 7.295819 3.850272 6.707202 2.537036 4.323871 4.350823 1.430350 3.803576 2.953094 2.463841 5.834823 0.000000 5.112373 5.651627 6.365218 7.104681 3.902100 7.535568 4.410496 2.552372 6.684090 3.880381 1.523029 5.838281 2.550338 2.950154 5.012167 0.000000 5.765032 6.900280 6.562920 8.108355 4.328789 8.021101 3.811041 3.793825 6.248163 2.472480 2.517834 4.981919 1.432939 5.033024 2.808678 2.906456 0.000000 6.266654 7.691198 6.564002 8.591904 5.000216 8.080222 3.822737 5.169525 5.750319 2.473776 4.310466 4.352922 2.852647 6.639467 1.400434 5.191617 2.437813 0.000000 6.589465 7.873472 7.158653 8.954256 5.196238 8.666419 4.326785 4.956284 6.577306 2.861749 3.805497 5.206722 2.473089 6.300406 2.441738 4.304539 1.399646 1.421453 0.000000 2.193617 1.109830 3.003776 2.194894 3.193538 2.952931 4.478179 3.549060 4.316980 5.684568 4.940136 4.892401 5.870142 2.983685 6.966186 5.828853 7.260058 8.145380 8.275949 0.000000 2.222301 1.101907 3.274324 2.216540 3.009399 3.399323 4.358535 3.161158 4.545257 5.443475 4.465569 4.951965 5.470612 2.652682 6.777702 5.247359 6.817845 7.879393 7.898278 1.778334 0.000000 2.913138 2.188630 2.869578 1.106261 4.174092 2.184662 5.056275 4.983712 4.076526 6.377339 6.232108 4.994748 6.855858 4.938654 7.450821 7.273133 8.235062 8.712366 9.063684 3.066691 2.413000 0.000000 3.387733 2.227176 3.355902 1.104140 4.782572 2.232649 5.812743 5.498103 4.704846 7.196775 6.875054 5.750791 7.638182 5.120828 8.328362 7.854118 9.061026 9.623091 9.953838 2.426447 2.760685 1.786941 0.000000 3.313711 3.409808 2.201229 2.231584 4.591867 1.104894 4.931852 5.862721 2.886925 6.368311 7.044051 4.221305 7.278909 6.209145 7.119801 8.367507 8.655083 8.501735 9.195506 4.007075 4.219931 2.428723 2.792207 0.000000 3.021844 2.957668 2.173540 2.207788 4.337849 1.109890 4.878107 5.490192 3.105606 6.330316 6.764173 4.356646 7.140664 5.624861 7.196856 8.036225 8.549487 8.574319 9.182910 3.051884 4.004183 3.078049 2.458914 1.780561 0.000000 3.455564 4.572710 2.185261 4.269918 3.984028 2.897958 3.463176 5.452672 1.095777 4.680484 6.253207 2.170924 5.946496 6.384673 4.986931 7.760454 7.150364 6.365126 7.336282 5.115672 5.425570 4.550739 5.119804 2.805490 3.239836 0.000000 3.913404 5.420985 3.403868 5.749061 3.481301 4.759903 2.186245 4.699975 2.144544 2.728721 4.956689 1.092694 4.158853 6.044143 2.596356 6.449651 5.097493 3.932650 5.021637 5.971360 6.028788 5.953144 6.753971 4.959597 5.199087 2.473972 0.000000 3.398900 3.032087 4.790662 4.458114 3.156964 5.401368 4.500001 2.206647 5.755350 5.031754 3.097841 5.617458 4.459971 1.107621 6.455356 3.315914 5.573507 7.245413 6.866455 3.195685 2.290725 4.634564 4.974322 6.288212 5.914086 6.803091 6.605523 0.000000 2.762619 2.450446 4.075254 3.983900 2.738606 4.653293 4.117651 2.178208 5.075035 4.875216 3.379347 5.076587 4.586065 1.098614 6.271088 3.958895 5.830805 7.206659 7.018960 2.084267 2.365078 4.569560 4.405467 5.694838 4.869324 6.083988 6.098300 1.779992 0.000000 4.081136 4.044522 5.460676 5.596295 3.461830 6.261817 4.620600 2.179233 6.233230 4.862209 2.668023 5.873375 4.072672 1.101358 6.237182 2.585089 5.015309 6.867967 6.343094 3.837445 3.677296 6.012676 6.078172 7.258038 6.555735 7.306548 6.771261 1.779512 1.763576 0.000000 5.147128 6.676820 5.031967 7.286853 4.220562 6.491536 2.778494 4.987716 3.951756 2.193177 4.696559 2.624778 3.461208 6.482605 1.093284 6.002757 3.901608 2.144147 3.421238 7.184089 7.101025 7.447863 8.319341 6.779213 6.943300 4.377669 1.903980 7.101197 6.784623 6.987323 0.000000 5.790599 6.377410 6.984740 7.751367 4.551633 8.188666 4.879544 3.333206 7.208521 4.156707 2.172702 6.277523 2.771761 3.855901 5.118390 1.105400 2.734731 5.092446 4.058296 6.686534 5.893859 7.784731 8.554192 8.935542 8.786583 8.259247 6.788754 4.011648 4.914342 3.590703 6.153645 0.000000 5.137124 5.371114 6.489743 6.850766 4.149022 7.492581 4.957934 2.695961 7.025399 4.694434 2.194369 6.362066 3.484483 2.510459 5.934024 1.098827 3.988398 6.227400 5.387680 5.485950 4.814630 7.007482 7.494550 8.361200 7.987361 8.119386 7.096062 2.642920 3.551103 2.011906 6.871140 1.768338 0.000000 5.778806 6.351169 6.999239 7.847618 4.537921 8.195958 4.939640 3.230278 7.251828 4.279330 2.192581 6.347639 2.937741 3.539873 5.276905 1.108097 2.998113 5.302669 4.311858 6.376992 6.045145 8.125435 8.555111 9.077730 8.584839 8.311519 6.889797 4.091477 4.412076 2.913533 6.290700 1.778809 1.783634 0.000000 6.390524 7.365776 7.332137 8.667880 4.964561 8.737624 4.692341 4.135057 7.159254 3.464293 2.742171 5.952646 2.189737 5.133530 3.901829 2.509750 1.093286 3.423392 2.151307 7.668217 7.154899 8.783243 9.570935 9.425028 9.265367 8.107840 6.147628 5.602530 6.028729 4.918679 4.994607 2.129374 3.573456 2.439939 0.000000 7.171335 8.636354 7.324021 9.448136 5.973479 8.823209 4.702234 6.239217 6.366033 3.462150 5.405918 4.992445 3.948231 7.717947 2.166923 6.256694 3.431567 1.095596 2.187818 9.103394 8.872977 9.554255 10.489324 9.162286 9.296338 6.837923 4.364430 8.326734 8.252438 7.951803 2.462617 6.106856 7.304190 6.320056 4.327612 0.000000 7.667734 8.923102 8.253844 10.027629 6.263358 9.760857 5.422396 5.924009 7.656560 3.957392 4.684909 6.277964 3.464121 7.195594 3.434795 4.918568 2.168857 2.188053 1.095643 9.309933 8.902748 10.117894 11.023568 10.283130 10.276315 8.389100 6.029730 7.735711 7.959874 7.135766 4.322198 4.527307 6.003095 4.799024 2.477940 2.523249 0.000000 C19H18 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 0 228.2032999999999 AuxInfo=1/0/N:16,14,19,18,4,6,17,15,2,9,12,11,8,3,13,1,10,7,5/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37C3CC3CC3CC3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s3s4;s5;s5;s3;s7;s8;s7s9;s10s11;s8;s10;s11;s13;s15;s17s18;s2;s2;s4;s4;s6;s6;s9;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7233979 0.2783281 0.2038578 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= 11325 NPrTT= 57744 LenC2= 10330 LenP2D= 33875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.69D-05 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -733.540238050236 -733.653809221622 -0.113571171386 -733.826925821420 -0.173116599799 -733.823718100517 0.003207720904 -733.837921194061 -0.014203093544 -733.838612807086 -0.000691613025 -733.838631048776 -0.000018241691 -733.838636869855 -0.000005821079 -733.838673701799 -0.000036831944 -733.838673726028 -0.000000024229 -733.838674083645 -0.000000357617 -733.838674293879 -0.000000210233 -733.838674313017 -0.000000019138 -733.838674313670 -0.000000000653 -733.838674313779 -0.000000000109 -733.838674313794 -0.000000000015 -733.838674313791 0.000000000003 -733.838674314 17 7.299001717590e+02 -4.357920437834e+03 1.566444048919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859046. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 9.28D+02 2.12D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.89D+02 2.42D+00. 111 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.61D-01 5.98D-02. 111 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.72D-04 1.07D-03. 65 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.60D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.61D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.09D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 518 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.179 0.397 226.135 -5.091 1.906 99.056 640.690 -6.446 468.794 -19.301 7.160 165.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3358.300S 2017-09-20T20:55:34.000+02:00 -9.91257 -9.91073 -9.90964 -9.90883 -9.90764 -9.90731 -9.90439 -9.90010 -9.89966 -9.89936 -9.89811 -9.89698 -9.89694 -9.89605 -9.89554 -9.89484 -9.89356 -9.88785 -9.88650 -0.79808 -0.77660 -0.74373 -0.73210 -0.69156 -0.68502 -0.66442 -0.63809 -0.63566 -0.62333 -0.59731 -0.55387 -0.53874 -0.53585 -0.51720 -0.49992 -0.46439 -0.45752 -0.43235 -0.42085 -0.41546 -0.40879 -0.39380 -0.38541 -0.38312 -0.36826 -0.36173 -0.35962 -0.35357 -0.35049 -0.33980 -0.33942 -0.33349 -0.32558 -0.31611 -0.31294 -0.30341 -0.29698 -0.29479 -0.28844 -0.27958 -0.27090 -0.25614 -0.23716 -0.22446 -0.18911 -0.17796 -0.06128 -0.05435 -0.02328 0.00647 0.03532 0.07986 0.08433 0.09029 0.09677 0.10095 0.10366 0.11661 0.12280 0.12656 0.13222 0.14031 0.14530 0.14597 0.15038 0.16015 0.16056 0.16198 0.16699 0.17454 0.18451 0.19315 0.19666 0.20656 0.21131 0.21639 0.22112 0.22877 0.23127 0.23748 0.24137 0.25082 0.26177 0.26480 0.27179 0.28153 0.28378 0.28877 0.29166 0.29760 0.30457 0.30800 0.31425 0.31772 0.32410 0.32760 0.33608 0.33934 0.34901 0.35200 0.35636 0.36058 0.37037 0.37300 0.37560 0.38163 0.38294 0.39174 0.39730 0.40107 0.40673 0.41479 0.42145 0.42821 0.43579 0.43928 0.44421 0.44790 0.45955 0.47131 0.48108 0.48925 0.49489 0.50406 0.51401 0.52341 0.53678 0.54115 0.55487 0.56564 0.56861 0.58568 0.60359 0.60635 0.61538 0.62616 0.64242 0.65252 0.67041 0.67682 0.69065 0.70224 0.72080 0.74407 0.77235 0.80192 0.85020 0.85801 0.87953 0.89144 0.90763 0.93244 0.95272 0.96222 0.97360 0.97923 0.98581 1.00090 1.01117 1.02013 1.03825 1.04508 1.08331 1.08941 1.09523 1.10832 1.11895 1.13538 1.15025 1.15769 1.17733 1.19682 1.20314 1.21145 1.22752 1.24490 1.26465 1.27934 1.28409 1.30378 1.32761 1.37697 1.39142 1.43168 1.45093 1.45390 1.53200 22.28333 22.47142 22.53415 22.56038 22.58446 22.61628 22.62782 22.63015 22.64800 22.65959 22.66753 22.69076 22.69708 22.72633 22.76854 22.77153 22.79444 22.83806 22.84925 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.079031 -0.520869 0.318583 -0.472696 0.122957 -0.551648 0.229497 0.055839 -0.499026 0.161698 0.085150 -0.414242 0.291498 -0.853228 -0.374114 -0.868971 -0.395391 -0.270247 -0.276197 0.218640 0.237277 0.222293 0.217981 0.222922 0.223315 0.241323 0.222874 0.225748 0.246478 0.237318 0.220867 0.233511 0.248974 0.235182 0.245640 0.226186 0.225851 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 C C C C C C C C C C C C C C C C C C C 0.079031 -0.064951 0.318583 -0.032422 0.122957 -0.105411 0.229497 0.055839 -0.257704 0.161698 0.085150 -0.191368 0.291498 -0.143685 -0.153247 -0.151304 -0.149752 -0.044061 -0.050346 0.00000 3.67400680e-01 3.72673373e-01 6.53063594e-04 3.27178584e+02 3.96839436e-01 2.26134615e+02 -5.09136105e+00 1.90602348e+00 9.90557531e+01 -7.3908 -1.0588 -0.0006 -0.0003 0.0001 10.6186 43.0341 65.0739 116.2709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.0194 65.0572 116.2692 121.7856 156.4309 170.8123 179.5015 193.9846 210.7345 258.7484 292.6015 312.5321 319.2288 341.6671 383.9594 420.9972 442.6279 451.3360 463.9962 484.4637 541.1238 550.5811 569.2076 583.9876 602.8870 626.8381 646.4221 655.4531 715.6963 746.6562 753.5784 766.0454 790.1558 840.4407 848.2136 868.7470 884.6051 891.6532 904.3034 929.9666 948.7184 958.6528 976.3883 985.7231 1016.7209 1027.2685 1038.4617 1041.7093 1045.2595 1052.5604 1074.5574 1084.4258 1093.5227 1128.8214 1158.1639 1167.0386 1179.6931 1188.3149 1220.3287 1246.0767 1258.3329 1270.1936 1285.4699 1295.6987 1310.6773 1331.1644 1352.1653 1374.1296 1386.7542 1395.4898 1398.2236 1412.3493 1429.7372 1440.7197 1453.4483 1462.3957 1465.0987 1474.7813 1477.3758 1487.2706 1494.0859 1526.7116 1546.1929 1586.7048 1592.2217 1603.2810 1616.3184 2961.0550 2965.8109 2974.9519 2980.5261 3000.9918 3042.5571 3048.6336 3064.2522 3074.8740 3079.1937 3115.3681 3123.9802 3126.0976 3128.5585 3143.0905 3157.6369 3166.4225 3173.1689 3.8333 3.3619 2.6404 2.6787 1.2549 2.2860 2.2245 1.3734 3.5663 2.3199 4.3934 3.1561 3.4347 3.6925 4.8431 4.6687 3.0079 2.4246 4.3166 3.3040 4.0953 3.8898 4.3747 2.8221 3.4653 4.1399 3.2306 3.1920 4.3144 3.3292 4.0966 1.4928 1.5900 1.7780 2.0665 3.1578 2.5856 2.5840 1.8832 2.4290 1.4308 1.3582 2.0573 1.3320 1.4432 2.4313 2.3121 1.7974 2.4202 1.8346 2.5490 1.8240 3.1173 1.2531 1.9113 1.3154 1.3534 1.2585 1.3011 1.6510 1.9203 2.0040 1.4772 2.1487 1.6245 2.2173 3.9636 4.0155 1.9983 2.3712 1.2087 4.1715 2.7166 2.2770 1.1824 1.1122 1.2025 1.2745 1.0985 1.1624 1.7749 1.1723 3.1354 7.2476 6.3460 6.7879 5.9982 1.0688 1.0661 1.0432 1.0480 1.0633 1.0943 1.0945 1.0938 1.0992 1.0913 1.0940 1.0947 1.0854 1.0885 1.0900 1.0952 1.0954 1.0944 0.0042 0.0084 0.0210 0.0234 0.0181 0.0393 0.0422 0.0304 0.0933 0.0915 0.2216 0.1816 0.2062 0.2540 0.4207 0.4875 0.3472 0.2910 0.5475 0.4569 0.7065 0.6947 0.8351 0.5671 0.7421 0.9584 0.7954 0.8080 1.3020 1.0935 1.3707 0.5161 0.5849 0.7400 0.8760 1.4042 1.1921 1.2104 0.9074 1.2377 0.7588 0.7354 1.1555 0.7626 0.8790 1.5117 1.4690 1.1492 1.5579 1.1975 1.7341 1.2638 2.1963 0.9407 1.5105 1.0555 1.1097 1.0471 1.1416 1.5103 1.7915 1.9050 1.4381 2.1253 1.6443 2.3150 4.2697 4.4673 2.2642 2.7206 1.3923 4.9026 3.2719 2.7846 1.4717 1.4014 1.5207 1.6332 1.4126 1.5149 2.3344 1.6100 4.4164 10.7506 9.4789 10.2803 9.2326 5.5215 5.5248 5.4395 5.4850 5.6420 5.9682 5.9936 6.0511 6.1233 6.0964 6.2558 6.2945 6.2495 6.2769 6.3443 6.4340 6.4706 6.4927 0.2116 0.0889 0.5617 1.1768 1.0355 1.9750 1.2465 0.2610 0.6313 3.9917 0.4021 1.6963 1.0530 0.2963 0.1132 1.3591 5.2924 1.6336 0.8596 0.4824 0.9531 0.7094 1.2367 0.8236 0.5465 0.5965 4.8181 1.8933 0.5658 8.8229 3.5247 72.9145 33.4534 3.8222 15.1694 2.3423 0.9693 1.6127 1.3991 3.0499 0.8794 0.4995 2.8451 0.0028 4.6055 3.8726 16.8184 0.9848 0.9305 0.4229 3.9275 3.2161 0.2198 1.2046 0.2029 0.8544 0.3081 0.5675 5.2416 5.0533 20.3816 0.8201 1.8105 1.7742 4.9176 0.7924 1.1068 2.6595 0.7005 3.4619 11.1388 9.9920 8.0223 11.9690 21.3260 6.3967 3.7335 14.0279 3.0306 19.6216 30.0309 6.2848 2.1806 4.8758 9.4639 10.5753 0.7657 33.5840 48.8430 36.0609 34.0856 44.9238 42.7637 19.4981 34.1622 29.7377 41.6022 19.6486 13.2723 0.4374 15.4939 15.8410 5.2129 35.8511 38.1146 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.02 0.00 0.16 0.00 0.01 -0.05 -0.06 -0.03 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