Gaussian 09 GINC-KIMIK2065 CBGUSER 000187505 EM64L-G09RevD.01 12-Oct-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 432.0207999999997 0 1 AuxInfo=1/0/N:17,18,15,16,19,20,14,13,23,24,9,10,11,12,7,8,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s7;s8;s9s14;s10s13;s9;s10;s11s17;s12s18;s3s11;s4s12;s1s21;s2s22;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28621.inp" -scrdir="/scratch/" chk=000187505.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 000187505 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 79 79 16 16 12 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 78.9183361 78.9183361 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 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 3 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 22 23 23 24 24 23 24 21 22 6 7 9 8 10 11 13 12 14 15 17 16 18 19 21 20 22 16 25 15 26 27 28 19 29 20 30 31 32 23 24 33 34 35 36 1.9419 1.9419 1.2109 1.2109 1.4468 1.4265 1.4211 1.4264 1.4211 1.411 1.4547 1.411 1.4547 1.452 1.405 1.452 1.405 1.4041 1.4912 1.4041 1.4913 1.3534 1.0964 1.3534 1.0964 1.0912 1.0912 1.3914 1.0898 1.3914 1.0898 1.0916 1.0916 1.5199 1.5199 1.1055 1.1099 1.1055 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 11 6 6 12 5 5 15 6 6 16 7 7 19 8 8 20 7 7 16 8 8 15 9 9 14 10 10 13 9 9 19 10 10 20 11 11 17 12 12 18 3 3 11 4 4 12 1 1 1 21 21 33 2 2 2 22 22 35 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 9 9 8 10 10 11 13 13 12 14 14 15 17 17 16 18 18 19 21 21 20 22 22 16 25 25 15 26 26 14 27 27 13 28 28 19 29 29 20 30 30 17 31 31 18 32 32 11 23 23 12 24 24 21 33 34 33 34 34 22 35 36 35 36 36 120.3874 119.6165 119.996 120.3866 119.62 119.9933 119.0804 118.1417 122.7769 119.0785 118.1466 122.7739 118.9162 119.587 121.4967 118.912 119.5893 121.4985 120.048 120.9384 119.0121 120.0561 120.9317 119.0108 121.578 117.7823 120.6304 121.5736 117.783 120.6341 121.3539 117.574 121.0719 121.3544 117.5747 121.0707 120.2421 119.843 119.9139 120.2428 119.8423 119.9139 121.0311 119.9763 118.9925 121.0245 119.9747 119.0008 123.7809 118.719 117.4982 123.7807 118.7308 117.4866 111.6654 108.6037 108.0132 111.3794 110.1563 106.8442 111.6746 108.5988 108.0154 111.3706 110.1609 106.8417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 7 7 25 25 8 8 26 26 9 9 29 29 10 10 30 30 3 3 3 11 11 11 4 4 4 12 12 12 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 8 10 8 10 11 13 11 13 15 17 15 17 12 14 12 14 16 18 16 18 19 21 19 21 16 25 16 25 20 22 20 22 15 26 15 26 14 27 14 27 19 29 19 29 13 28 13 28 20 30 20 30 17 31 17 31 3 23 3 23 18 32 18 32 4 24 4 24 10 28 10 28 9 27 9 27 11 31 11 31 12 32 12 32 1 33 34 1 33 34 2 35 36 2 35 36 -179.8169 0.291 0.2914 -179.6007 178.8147 -0.8388 -1.294 179.0525 0.3985 -179.7194 -179.4937 0.3884 178.8128 -0.8392 -1.2955 179.0525 0.3984 -179.717 -179.4941 0.3905 1.2101 -179.2302 -179.1534 0.4063 0.7199 -178.172 -178.9199 2.1882 1.2074 -179.2317 -179.1575 0.4034 0.7198 -178.1716 -178.9185 2.1901 -0.5351 179.2819 179.5852 -0.5979 0.618 -179.7478 -179.503 0.1312 -0.5345 179.2837 179.5832 -0.5986 0.6197 -179.7456 -179.4987 0.136 -0.2167 179.7188 -179.7848 0.1506 -38.7326 141.7819 140.8316 -38.654 -0.2102 179.7273 -179.7795 0.158 -38.9126 141.5929 140.6528 -38.8418 -0.0332 -179.8451 178.8275 -0.9844 -0.0326 -179.8432 178.8276 -0.983 -0.7133 179.3506 179.6527 -0.2834 -0.7193 179.3426 179.6463 -0.2918 134.4196 -103.9692 14.402 -46.068 75.5432 -166.0855 134.5619 -103.8329 14.5326 -45.9172 75.688 -165.9465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 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= 13861 NPrTT= 70635 LenC2= 12212 LenP2D= 39425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 1.45D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00507 0.00875 0.00966 0.01456 0.01501 0.01613 0.01623 0.01674 0.01702 0.01713 0.01735 0.01813 0.01834 0.01902 0.01964 0.01974 0.01994 0.02011 0.02076 0.02077 0.02092 0.02103 0.02131 0.02173 0.02188 0.02265 0.03547 0.03592 0.06615 0.06790 0.07495 0.07665 0.14033 0.14996 0.15972 0.15998 0.16000 0.16000 0.16000 0.16000 0.16004 0.16030 0.16071 0.16198 0.16368 0.17159 0.18897 0.22360 0.22391 0.22441 0.22580 0.22701 0.23978 0.24348 0.24368 0.24649 0.24671 0.24993 0.24999 0.25003 0.25237 0.25346 0.26930 0.30410 0.30629 0.31855 0.32616 0.32778 0.32917 0.33092 0.33313 0.33705 0.34082 0.34341 0.34629 0.34670 0.34679 0.34704 0.34835 0.34843 0.34927 0.36842 0.37310 0.38198 0.38550 0.38640 0.40139 0.40518 0.42416 0.42953 0.44156 0.44338 0.44423 0.45790 0.46343 0.46839 0.52039 0.52833 0.68214 0.86319 0.99516 RFO step: Lambda=-1.90791313D-07. 1 2 0.00089119 0.00000057 0.00000042 0.00000019 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 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 D93 D94 D95 D96 3.84551 3.84553 2.40294 2.40295 2.72788 2.74008 2.72304 2.74009 2.72304 2.73508 2.73752 2.73509 2.73753 2.71862 2.68457 2.71863 2.68456 2.69475 2.82624 2.69475 2.82624 2.61503 2.06067 2.61503 2.06067 2.07122 2.07122 2.64289 2.07000 2.64288 2.07000 2.06415 2.06416 2.90255 2.90254 2.07899 2.07488 2.07899 2.07488 2.11256 2.07623 2.09439 2.11256 2.07623 2.09440 2.08064 2.05763 2.14488 2.08063 2.05761 2.14491 2.08154 2.08466 2.11697 2.08155 2.08466 2.11696 2.07289 2.14702 2.06322 2.07289 2.14708 2.06317 2.11340 2.06271 2.10706 2.11341 2.06271 2.10705 2.12498 2.06615 2.09206 2.12498 2.06615 2.09206 2.10490 2.08126 2.09702 2.10490 2.08126 2.09702 2.12883 2.09236 2.06188 2.12884 2.09236 2.06188 2.16929 2.01935 2.09415 2.16933 2.01933 2.09413 1.94776 1.84425 1.82926 2.00465 1.88784 1.94251 1.94780 1.84427 1.82924 2.00463 1.88783 1.94250 3.13550 -0.00805 -0.00805 3.13158 3.13953 0.00664 -0.00009 -3.13297 0.00318 -3.13359 -3.14035 0.00606 3.13952 0.00661 -0.00009 -3.13300 0.00316 -3.13363 -3.14038 0.00602 -0.00848 3.12184 3.12395 -0.02892 -0.00030 -3.13627 -3.13284 0.01437 -0.00843 3.12187 3.12402 -0.02886 -0.00026 -3.13625 -3.13282 0.01437 0.00313 -3.13808 3.13981 -0.00140 -0.00335 3.13326 -3.14002 -0.00341 0.00314 -3.13808 3.13984 -0.00139 -0.00331 3.13331 -3.13999 -0.00338 0.01151 -3.11384 -3.11935 0.03848 -0.09697 3.07583 3.03340 -0.07698 0.01146 -3.11389 -3.11938 0.03845 -0.09715 3.07602 3.03321 -0.07680 -0.00460 3.13662 3.13123 -0.01073 -0.00462 3.13659 3.13123 -0.01074 -0.00560 3.12003 3.14103 -0.01653 -0.00559 3.12003 3.14102 -0.01653 1.88355 -2.30116 -0.11983 -1.28665 0.81182 2.99315 1.88347 -2.30119 -0.11989 -1.28707 0.81145 2.99275 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00008 -0.00006 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00002 -0.00003 0.00013 -0.00003 -0.00004 -0.00004 -0.00002 0.00000 0.00012 -0.00003 -0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 -0.00011 -0.00011 0.00001 0.00000 0.00008 0.00004 0.00002 0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00007 0.00001 0.00007 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00005 0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00009 -0.00009 0.00005 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00001 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-0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00008 -0.00006 0.00005 0.00005 0.00000 0.00004 0.00001 0.00005 -0.00010 0.00006 -0.00013 -0.00006 0.00001 -0.00006 0.00003 0.00000 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00010 -0.00002 0.00009 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00005 0.00004 -0.00008 0.00004 0.00007 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00010 -0.00006 -0.00004 -0.00006 0.00010 0.00006 -0.00009 0.00004 0.00003 -0.00010 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00012 -0.00012 -0.00012 0.00017 -0.00006 0.00062 0.00005 -0.00006 -0.00023 -0.00019 -0.00017 0.00059 0.00001 -0.00004 -0.00018 -0.00017 -0.00018 0.00012 0.00005 0.00006 -0.00001 -0.00005 -0.00021 0.00002 -0.00014 0.00009 0.00001 0.00002 -0.00005 -0.00004 -0.00021 0.00003 -0.00014 0.00009 0.00004 0.00003 -0.00003 0.00008 -0.00007 0.00025 0.00010 0.00022 0.00019 0.00005 0.00002 0.00004 0.00000 0.00022 0.00018 0.00022 0.00021 0.00005 0.00004 -0.00008 -0.00001 0.00000 0.00007 -0.00001 0.00017 -0.00009 0.00009 -0.00008 0.00000 -0.00003 0.00006 -0.00003 0.00014 -0.00009 0.00008 -0.00014 -0.00027 0.00000 -0.00013 -0.00082 -0.00087 -0.00096 -0.00101 -0.00011 -0.00019 -0.00007 -0.00015 -0.00055 -0.00036 -0.00059 -0.00040 -0.00008 -0.00017 -0.00005 -0.00014 -0.00008 -0.00015 -0.00007 -0.00014 0.00011 0.00023 -0.00007 0.00005 0.00011 0.00019 -0.00006 0.00002 -0.00053 -0.00016 -0.00069 -0.00049 -0.00011 -0.00065 0.00017 0.00050 0.00000 -0.00001 0.00033 -0.00018 -0.00027 -0.00031 0.00000 0.00000 0.00012 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00009 -0.00007 0.00006 0.00009 -0.00002 0.00008 -0.00001 0.00008 -0.00007 0.00009 -0.00010 -0.00006 0.00001 -0.00006 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00006 0.00016 -0.00001 0.00016 -0.00001 0.00004 0.00001 -0.00005 0.00003 0.00003 -0.00007 0.00004 -0.00013 0.00008 0.00007 -0.00009 0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00006 0.00000 -0.00005 0.00017 -0.00012 -0.00004 0.00003 0.00001 0.00011 -0.00004 -0.00006 0.00008 -0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00007 0.00003 -0.00011 -0.00003 0.00009 -0.00006 0.00106 0.00007 -0.00007 -0.00052 -0.00019 -0.00029 0.00104 0.00003 -0.00005 -0.00049 -0.00017 -0.00030 0.00011 0.00010 0.00010 0.00009 -0.00012 -0.00017 -0.00012 -0.00017 0.00002 0.00003 0.00002 0.00002 -0.00011 -0.00017 -0.00010 -0.00016 0.00003 0.00006 0.00002 0.00005 0.00012 0.00015 0.00017 0.00021 0.00012 0.00020 0.00007 0.00015 0.00007 0.00022 0.00013 0.00028 0.00012 0.00022 0.00006 0.00016 -0.00008 -0.00009 -0.00008 -0.00009 0.00007 0.00017 0.00008 0.00018 -0.00008 -0.00008 -0.00011 -0.00011 0.00005 0.00014 0.00007 0.00016 -0.00003 -0.00020 -0.00006 -0.00024 -0.00200 -0.00139 -0.00196 -0.00135 0.00002 -0.00011 -0.00012 -0.00026 -0.00148 -0.00109 -0.00133 -0.00094 0.00000 0.00000 -0.00008 -0.00008 0.00001 0.00001 -0.00010 -0.00009 -0.00007 0.00010 -0.00017 0.00000 -0.00008 0.00005 -0.00017 -0.00004 0.00108 0.00161 0.00070 0.00053 0.00106 0.00015 0.00160 0.00208 0.00119 0.00124 0.00172 0.00083 3.84523 3.84522 2.40294 2.40294 2.72800 2.74011 2.72303 2.74010 2.72302 2.73506 2.73761 2.73503 2.73759 2.71871 2.68455 2.71871 2.68455 2.69484 2.82616 2.69484 2.82614 2.61497 2.06068 2.61496 2.06069 2.07122 2.07122 2.64287 2.06999 2.64288 2.06999 2.06416 2.06416 2.90259 2.90260 2.07915 2.07487 2.07915 2.07487 2.11260 2.07624 2.09435 2.11259 2.07626 2.09433 2.08068 2.05750 2.14497 2.08070 2.05753 2.14492 2.08150 2.08472 2.11696 2.08149 2.08472 2.11697 2.07284 2.14719 2.06310 2.07285 2.14710 2.06318 2.11351 2.06267 2.10699 2.11349 2.06267 2.10701 2.12499 2.06616 2.09204 2.12499 2.06616 2.09204 2.10487 2.08125 2.09706 2.10487 2.08125 2.09706 2.12885 2.09232 2.06190 2.12884 2.09233 2.06191 2.16936 2.01939 2.09404 2.16930 2.01941 2.09407 1.94883 1.84432 1.82919 2.00413 1.88766 1.94222 1.94883 1.84430 1.82919 2.00415 1.88766 1.94220 3.13562 -0.00795 -0.00794 3.13167 3.13940 0.00647 -0.00020 -3.13314 0.00320 -3.13357 -3.14034 0.00608 3.13940 0.00644 -0.00019 -3.13316 0.00319 -3.13357 -3.14036 0.00607 -0.00836 3.12199 3.12412 -0.02871 -0.00017 -3.13607 -3.13276 0.01452 -0.00836 3.12209 3.12415 -0.02858 -0.00014 -3.13603 -3.13276 0.01454 0.00305 -3.13817 3.13973 -0.00149 -0.00327 3.13343 -3.13994 -0.00323 0.00306 -3.13816 3.13973 -0.00149 -0.00326 3.13344 -3.13992 -0.00322 0.01149 -3.11405 -3.11941 0.03824 -0.09897 3.07444 3.03144 -0.07834 0.01149 -3.11400 -3.11951 0.03819 -0.09863 3.07493 3.03188 -0.07775 -0.00459 3.13662 3.13116 -0.01081 -0.00461 3.13660 3.13113 -0.01084 -0.00567 3.12013 3.14086 -0.01653 -0.00567 3.12009 3.14085 -0.01658 1.88463 -2.29955 -0.11913 -1.28613 0.81287 2.99330 1.88507 -2.29912 -0.11870 -1.28583 0.81317 2.99359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000021 0.004940 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.800968e-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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 22 23 23 24 24 23 24 21 22 6 7 9 8 10 11 13 12 14 15 17 16 18 19 21 20 22 16 25 15 26 27 28 19 29 20 30 31 32 23 24 33 34 35 36 2.035 2.035 1.2716 1.2716 1.4435 1.45 1.441 1.45 1.441 1.4473 1.4486 1.4473 1.4486 1.4386 1.4206 1.4386 1.4206 1.426 1.4956 1.426 1.4956 1.3838 1.0905 1.3838 1.0905 1.096 1.096 1.3986 1.0954 1.3986 1.0954 1.0923 1.0923 1.536 1.536 1.1002 1.098 1.1002 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 8 5 5 11 6 6 12 5 5 15 6 6 16 7 7 19 8 8 20 7 7 16 8 8 15 9 9 14 10 10 13 9 9 19 10 10 20 11 11 17 12 12 18 3 3 11 4 4 12 1 1 1 21 21 33 2 2 2 22 22 35 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 9 9 8 10 10 11 13 13 12 14 14 15 17 17 16 18 18 19 21 21 20 22 22 16 25 25 15 26 26 14 27 27 13 28 28 19 29 29 20 30 30 17 31 31 18 32 32 11 23 23 12 24 24 21 33 34 33 34 34 22 35 36 35 36 36 121.0406 118.9594 119.9999 121.0407 118.9589 120.0003 119.212 117.8933 122.8927 119.2114 117.8925 122.8942 119.2637 119.4423 121.2934 119.2641 119.4423 121.2931 118.7677 123.0152 118.214 118.7677 123.0184 118.2108 121.0891 118.1847 120.7255 121.0895 118.1845 120.7251 121.7524 118.3816 119.866 121.7523 118.3817 119.8659 120.6017 119.2472 120.1505 120.6017 119.2472 120.1504 121.973 119.8837 118.137 121.9733 119.8832 118.1372 124.2913 115.7004 119.9861 124.2935 115.6988 119.985 111.5986 105.6677 104.8089 114.8577 108.1655 111.2977 111.6006 105.669 104.8076 114.857 108.1647 111.2972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 7 7 21 21 7 7 19 19 8 8 22 22 8 8 20 20 7 7 25 25 8 8 26 26 9 9 29 29 10 10 30 30 3 3 3 11 11 11 4 4 4 12 12 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 8 10 8 10 11 13 11 13 15 17 15 17 12 14 12 14 16 18 16 18 19 21 19 21 16 25 16 25 20 22 20 22 15 26 15 26 14 27 14 27 19 29 19 29 13 28 13 28 20 30 20 30 17 31 17 31 3 23 3 23 18 32 18 32 4 24 4 24 10 28 10 28 9 27 9 27 11 31 11 31 12 32 12 32 1 33 34 1 33 34 2 35 36 2 35 179.6512 -0.4612 -0.461 179.4266 179.8816 0.3805 -0.0051 -179.5061 0.1819 -179.5418 -179.9291 0.3472 179.8811 0.3787 -0.0054 -179.5077 0.1809 -179.5437 -179.9303 0.3451 -0.4856 178.8682 178.9892 -1.657 -0.0169 -179.6951 -179.4982 0.8236 -0.483 178.87 178.9932 -1.6538 -0.0146 -179.6938 -179.4973 0.8235 0.1796 -179.7988 179.898 -0.0804 -0.1917 179.5223 -179.9096 -0.1956 0.1801 -179.7989 179.8995 -0.0795 -0.1895 179.5253 -179.9084 -0.1936 0.6596 -178.4101 -178.7255 2.2048 -5.556 176.232 173.8012 -4.4108 0.6569 -178.4128 -178.7274 2.2029 -5.5661 176.243 173.7903 -4.4006 -0.2635 179.7152 179.4065 -0.6148 -0.2647 179.7134 179.4064 -0.6156 -0.3207 178.7646 179.9678 -0.9469 -0.3205 178.7648 179.9673 -0.9474 107.9196 -131.8469 -6.8656 -73.7197 46.5137 171.4951 107.9151 -131.8487 -6.8692 -73.7435 46.4927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 432.0207999999997 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4.312029 5.135603 2.492170 6.224270 0.000000 3.574612 9.812301 3.692878 7.738858 2.841336 4.284520 2.472818 5.165202 2.448863 5.157518 1.426002 6.574455 3.822430 4.914504 3.770072 4.938510 1.398555 6.542373 0.000000 9.811859 3.574965 7.738643 3.692855 4.284518 2.841334 5.165189 2.472825 5.157529 2.448860 6.574438 1.426001 4.914502 3.822453 4.938528 3.770069 6.542382 1.398554 7.125712 0.000000 2.966699 10.742620 1.271583 9.309859 3.894648 5.104328 2.586578 6.394937 4.370484 5.318744 1.495581 7.603424 3.049375 6.652588 5.808996 4.433002 3.811609 6.710083 2.507346 7.699603 0.000000 10.742208 2.966740 9.309726 1.271584 5.104380 3.894680 6.394971 2.586628 5.318836 4.370487 7.603473 1.495584 6.652612 3.049488 4.433116 5.809001 6.710183 3.811582 7.699686 2.507305 8.964288 0.000000 2.034954 12.077904 2.381195 10.450296 5.121224 6.443927 3.972239 7.637866 5.263836 6.797684 2.625287 8.926689 4.580823 7.687650 6.660115 5.963584 4.334660 8.202863 2.940016 9.135085 1.535962 10.224435 0.000000 12.077479 2.034965 10.450065 2.381173 6.443936 5.121208 7.637842 3.972266 6.797756 5.263767 8.926685 2.625272 7.687597 4.580941 5.963701 6.660035 8.202944 4.334551 9.135133 2.939913 10.224363 1.535959 11.550006 0.000000 5.264891 9.099526 2.056546 8.400310 3.465533 3.962790 2.186290 5.412692 4.683255 3.456578 2.761444 6.238141 1.090462 6.233591 5.936363 2.155461 4.945801 4.645683 4.174739 5.884891 2.683375 7.723413 4.173761 8.715568 0.000000 9.099074 5.265200 8.400192 2.056809 3.962778 3.465529 5.412676 2.186291 3.456572 4.683263 6.238129 2.761481 6.233590 1.090458 2.155456 5.936370 4.645681 4.945823 5.884888 4.174772 7.723388 2.683516 8.715625 4.173937 7.303639 0.000000 7.303121 7.538730 7.353169 4.536049 3.468638 3.939144 4.684192 3.459836 2.184036 5.380055 4.935892 4.691693 5.937557 2.151004 1.096041 6.206377 2.709050 6.207881 4.102584 5.921379 6.394185 5.079808 7.042015 6.604790 6.855238 2.486806 0.000000 7.538371 7.303536 4.535788 7.353223 3.939145 3.468646 3.459826 4.684206 5.380054 2.184039 4.691661 4.935896 2.151002 5.937565 6.206378 1.096041 6.207869 2.709047 5.921357 4.102581 5.079681 6.394175 6.604640 7.041907 2.486811 6.855249 7.280919 0.000000 5.148597 9.471385 5.842004 6.831230 3.461822 4.658875 3.959713 4.937006 2.176836 5.925963 3.458735 6.368143 5.407324 4.096726 2.716867 6.203191 1.095396 7.128602 2.166745 7.303376 4.673980 7.140497 4.924574 8.666002 6.026511 4.795928 2.471566 7.283079 0.000000 9.470988 5.148985 6.830975 5.841990 4.658871 3.461824 4.936989 3.959724 5.925966 2.176835 6.368114 3.458736 4.096720 5.407340 6.203200 2.716862 7.128598 1.095396 7.303361 2.166744 7.140381 4.673938 8.665890 4.924433 4.795927 6.026535 7.283089 2.471561 8.080315 0.000000 2.996171 10.853689 3.971923 8.701289 3.933228 5.376107 3.467050 6.222270 3.425044 6.229587 2.186036 7.643353 4.720746 5.866877 4.632797 5.922923 2.142405 7.622947 1.092302 8.217258 2.703192 8.729879 2.512419 10.184187 4.898197 6.783161 4.773287 6.859297 2.463954 8.360739 0.000000 10.853253 2.996457 8.701067 3.971840 5.376108 3.933229 6.222260 3.467058 6.229602 3.425045 7.643338 2.186031 5.866878 4.720773 5.922946 4.632797 7.622960 2.142408 8.217261 1.092305 8.729794 2.703116 10.184133 2.512255 6.783167 4.898236 6.859324 4.773286 8.360757 2.463957 9.308809 0.000000 2.561360 12.374580 3.215158 10.425545 5.279652 6.666748 4.320260 7.746629 5.178562 7.189204 2.904260 9.094486 5.141601 7.630163 6.501133 6.499848 4.079255 8.605094 2.773390 9.434652 2.233871 10.315067 1.100153 11.701557 4.879087 8.609741 6.750638 7.228617 4.492614 9.154810 2.085664 10.505460 0.000000 2.547307 12.873931 2.435398 11.381677 5.996181 7.246668 4.732203 8.510953 6.270602 7.437614 3.511996 9.744755 5.079464 8.660306 7.684501 6.449311 5.402457 8.810184 4.005087 9.837792 2.148556 11.089487 1.097981 12.367784 4.460203 9.705713 8.104961 6.946281 6.007598 9.165000 3.588442 10.858324 1.814769 0.000000 12.373925 2.561390 10.425049 3.215142 6.666545 5.279428 7.746370 4.320125 7.189089 5.178258 9.094245 2.904109 7.629863 5.141586 6.499814 6.500805 8.604986 4.078908 9.434487 2.773081 10.314735 2.233860 11.701304 1.100154 8.609430 4.879172 7.228638 6.750277 9.154754 4.492225 10.505301 2.085294 11.880570 12.453915 0.000000 12.873569 2.547299 11.381443 2.435354 7.246679 5.996154 8.510925 4.732223 7.437707 6.270507 9.744758 3.511957 8.660237 5.079601 6.449459 7.684395 8.810295 5.402311 9.837862 4.004949 11.089421 2.148543 12.367812 1.097982 9.705636 4.460413 6.946481 8.104818 9.165157 6.007409 10.858407 3.588239 12.454193 13.220680 1.814764 0.000000 0.4346501 0.0545742 0.0524400 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= 256 256 256 256 256 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13861 NPrTT= 70635 LenC2= 12087 LenP2D= 38841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 1.43D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -945.020510666472 -944.953868061974 0.066642604498 -945.203875090487 -0.250007028514 -945.306106620872 -0.102231530385 -945.340998535976 -0.034891915103 -945.342434168899 -0.001435632924 -945.342637975366 -0.000203806467 -945.342695273025 -0.000057297659 -945.342698058470 -0.000002785445 -945.342698193537 -0.000000135067 -945.342698244081 -0.000000050544 -945.342698251679 -0.000000007597 -945.342698252413 -0.000000000734 -945.342698252614 -0.000000000201 -945.342698252631 -0.000000000017 -945.342698252601 0.000000000031 -945.342698253 16 9.241945828583e+02 -5.814806928305e+03 2.132890660146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234082 IEndB= 234082 NGot= 402653184 MDV= 402506765 LenX= 402506765 LenY= 402435568 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. -2.54022494e-03 6.73607731e-04 1.71694700e-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 35 35 8 8 6 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 -0.003829495 0.006222002 -0.025220008 0.003840607 -0.006148757 -0.025242424 0.021566536 -0.065157016 0.040007916 -0.021554587 0.064963864 0.040313560 -0.010749774 -0.008795293 -0.000172595 0.010745123 0.008789151 -0.000170586 -0.005425656 -0.016285112 0.003286651 0.005421671 0.016266378 0.003326853 -0.014938720 0.008052496 0.000341588 0.014940585 -0.008046593 0.000310252 0.009572832 -0.001584053 0.000829170 -0.009562280 0.001600572 0.000863774 0.026174988 0.012395818 -0.001084177 -0.026143818 -0.012430894 -0.001070644 0.025541716 0.009642033 -0.000361099 -0.025558473 -0.009636862 -0.000351611 0.002081087 0.008197131 0.000940143 -0.002080975 -0.008201663 0.000927179 0.005932598 0.007913059 -0.001273357 -0.005918746 -0.007889533 -0.001287823 -0.018279923 0.055801180 -0.030910982 0.018307944 -0.055645120 -0.031191687 0.022655941 -0.000385777 0.013718272 -0.022676680 0.000360512 0.013681332 -0.004014338 0.000009221 -0.000012736 0.003988433 0.000011633 -0.000018599 -0.000991941 0.003149258 -0.000114516 0.000992248 -0.003148135 -0.000121285 -0.000967130 0.003680129 0.000353872 0.000967327 -0.003680683 0.000343687 0.001674034 0.001056575 -0.000144745 -0.001689541 -0.001069022 -0.000142087 -0.002328504 0.001408880 -0.001413077 -0.006768366 0.000871649 0.001228513 0.002325789 -0.001409221 -0.001406719 0.006749486 -0.000877806 0.001237993 0.065157016 0.016581243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.367571352267 -945.367601166998 -0.000029814731 -945.367600730014 0.000000436984 -945.367601535129 -0.000000805115 -945.367601700451 -0.000000165322 -945.367601726227 -0.000000025776 -945.367601727944 -0.000000001717 -945.367601728052 -0.000000000108 -945.367601728011 0.000000000041 -945.367601728 9 9.230164952218e+02 -5.737788411300e+03 2.094901303479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234082 IEndB= 234082 NGot= 402653184 MDV= 402506765 LenX= 402506765 LenY= 402435568 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.775476 -18.775474 -10.015184 -10.015178 -9.968517 -9.968512 -9.950560 -9.950554 -9.948180 -9.948174 -9.945470 -9.945463 -9.944365 -9.944130 -9.937322 -9.937317 -9.932883 -9.932879 -9.929614 -9.929608 -9.921923 -9.921917 -0.969868 -0.969824 -0.838576 -0.804666 -0.779339 -0.771712 -0.765500 -0.751994 -0.726785 -0.702857 -0.700188 -0.681027 -0.666690 -0.651745 -0.609686 -0.594808 -0.594535 -0.580913 -0.535261 -0.532522 -0.506574 -0.488478 -0.476988 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-0.16423 -0.01929 0.12849 0.08523 0.10744 -0.57470 -0.51972 -0.02755 0.29245 -0.18542 0.24578 0.10453 0.16673 -0.17957 0.04433 -0.05311 -0.04898 -0.07989 0.06932 0.30559 0.35533 0.16722 -0.26034 0.42425 -0.90374 -0.87318 -0.49981 0.52377 -0.47455 -0.27995 -0.46913 0.24486 0.14621 0.10640 -0.12945 -1.09376 -0.55256 0.41361 1.67364 -1.61031 -0.46848 -0.14456 0.03459 -0.78222 -0.33182 -0.52394 -0.20750 0.33037 0.34039 1.12314 -0.75093 -0.46884 0.89097 0.23948 -0.50161 -0.00929 -0.48281 -0.14669 0.12874 0.15205 -0.21584 -0.02856 -0.02122 -0.01312 -0.03579 0.01689 -0.00821 0.09042 -0.08431 -0.03599 0.02070 -0.02011 0.00016 0.01091 -0.03555 -0.05130 0.03668 -0.02241 0.00889 0.02340 -0.00417 -0.01496 -0.01320 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21552 0.77076 1.35844 1.30975 0.97214 0.56126 0.50575 0.22176 0.02011 0.02812 0.02261 1.21552 0.77077 1.35832 1.31045 0.97156 0.56116 0.50631 0.22131 0.02012 0.02811 0.02261 1.13255 0.85913 0.97581 0.87986 1.34045 1.06514 0.95509 0.43777 0.22158 0.35880 1.13255 0.85913 0.97581 0.87986 1.34046 1.06510 0.95512 0.43777 0.22165 0.35873 1.17430 0.81364 0.74432 0.52221 0.91632 0.91799 0.78214 -0.07409 -0.01353 0.22036 1.17430 0.81364 0.74432 0.52221 0.91632 0.91798 0.78214 -0.07411 -0.01350 0.22035 1.17436 0.81372 0.75199 0.49109 0.91084 0.92579 0.75627 -0.22962 -0.09482 0.20830 1.17436 0.81372 0.75199 0.49109 0.91084 0.92578 0.75628 -0.22966 -0.09486 0.20834 1.17435 0.81375 0.75789 0.44608 0.93463 0.92296 0.75073 -0.06226 -0.45952 0.20084 1.17435 0.81375 0.75789 0.44608 0.93463 0.92296 0.75074 -0.06225 -0.45950 0.20082 1.17434 0.81381 0.74633 0.50269 0.89341 0.91644 0.79188 -0.11412 -0.15877 0.23235 1.17434 0.81381 0.74633 0.50269 0.89340 0.91642 0.79189 -0.11411 -0.15870 0.23224 1.17437 0.81389 0.75294 0.59995 0.98164 0.91083 0.72165 0.16238 0.08013 0.21937 1.17437 0.81389 0.75294 0.59994 0.98163 0.91083 0.72166 0.16241 0.08013 0.21938 1.17437 0.81391 0.75095 0.58110 0.92042 0.94856 0.74636 0.13071 0.19610 0.24443 1.17437 0.81391 0.75095 0.58110 0.92042 0.94855 0.74637 0.13073 0.19611 0.24443 1.17435 0.81392 0.74971 0.58482 0.92110 0.94633 0.75392 0.16271 0.18691 0.24274 1.17435 0.81392 0.74971 0.58483 0.92110 0.94633 0.75392 0.16272 0.18692 0.24274 1.17438 0.81389 0.75219 0.59821 0.95115 0.92439 0.73719 0.12764 0.05202 0.23789 1.17438 0.81389 0.75219 0.59822 0.95115 0.92438 0.73719 0.12761 0.05204 0.23791 1.17464 0.81373 0.78846 0.35730 0.91853 0.85285 0.68427 0.02181 0.02576 0.17788 1.17464 0.81373 0.78846 0.35731 0.91852 0.85278 0.68434 0.02176 0.02583 0.17786 1.17446 0.81398 0.72584 0.88423 0.92778 0.93044 0.73718 0.22347 0.26655 0.14699 1.17446 0.81398 0.72584 0.88425 0.92773 0.93084 0.73683 0.22343 0.26672 0.14685 0.50496 0.18003 0.50497 0.18004 0.51479 0.23651 0.51479 0.23651 0.51482 0.23299 0.51482 0.23299 0.51753 0.22926 0.51753 0.22929 0.50925 0.20549 0.50507 0.17178 0.50926 0.20551 0.50507 0.17178 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 Br Br O O C 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 0.013773 0.013763 -0.226168 -0.226159 -0.003645 -0.003646 0.292084 0.292114 0.520535 0.520538 0.201648 0.201693 -0.417157 -0.417190 -0.506906 -0.506935 -0.536522 -0.536537 -0.368950 -0.368955 0.184770 0.184755 -0.830925 -0.830930 0.315004 0.314993 0.248697 0.248697 0.252187 0.252187 0.253209 0.253189 0.285255 0.323145 0.285238 0.323153 0.00000 8.32536318e-04 -1.16069574e-03 1.07203339e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0021 -0.0030 2.7248 2.7248 -172.3544 -142.4574 -164.1888 17.4922 0.0217 0.0167 -12.6876 17.2095 -4.5219 17.4922 0.0217 0.0167 0.2650 -0.1646 217.4263 -0.0398 -0.1490 184.4551 -0.0023 -0.0603 75.5249 26.5806 -14805.3678 -2284.6483 -911.2441 -831.9322 1.5089 -1055.7972 -0.1542 1.3061 -0.6520 -2927.7816 -2663.5538 -613.0887 -0.2897 0.4801 -376.5769 0 -945.3676017 6.421E-9 2.913E-5 -9.4329034,12.7948288,-3.3619254,13.005009,0.0161002,0.0123825 C01 [X(C20H12Br2O2)] 0.0008325 -0.0011607 1.0720334 @ 0.000039113 0.000014289 0.000019318 -0.000033989 -0.000015698 0.000023736 0.000017180 -0.000000013 0.000022729 -0.000001815 0.000005277 0.000007919 0.000009423 0.000008711 0.000002599 -0.000010250 -0.000009180 0.000003391 0.000025622 0.000059500 -0.000010696 -0.000026675 -0.000060109 -0.000010759 0.000033920 -0.000020612 0.000001191 -0.000034004 0.000019789 0.000001031 0.000048568 -0.000054005 0.000023014 -0.000048470 0.000057795 0.000015069 -0.000064593 -0.000058811 0.000004505 0.000058432 0.000051325 0.000002617 -0.000050472 -0.000007775 0.000002288 0.000049197 0.000009216 0.000002433 0.000009585 0.000007669 -0.000006954 -0.000008753 -0.000008687 -0.000007045 -0.000027422 0.000036099 0.000006875 0.000028089 -0.000037926 0.000001320 -0.000012426 -0.000004588 -0.000001442 0.000009590 0.000004781 0.000035323 -0.000040166 0.000008356 -0.000118083 0.000036573 -0.000008989 -0.000125268 0.000002913 0.000011651 0.000001505 -0.000008431 -0.000010749 0.000002988 -0.000003749 0.000001402 -0.000001853 0.000003157 -0.000001491 -0.000002177 -0.000005115 0.000000127 0.000001652 0.000005253 -0.000000062 0.000001450 0.000003883 0.000004535 0.000008143 -0.000000939 -0.000004706 0.000005230 -0.000008251 0.000026523 0.000035769 -0.000006238 0.000011001 0.000009900 0.000005030 -0.000023752 0.000033408 0.000006227 -0.000010893 0.000008876 432.0207999999997 AuxInfo=1/0/N:17,18,15,16,19,20,14,13,23,24,9,10,11,12,7,8,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s7;s8;s9s14;s10s13;s9;s10;s11s17;s12s18;s3s11;s4s12;s1s21;s2s22;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000187505 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H12Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.0207999999997 0 1 AuxInfo=1/0/N:17,18,15,16,19,20,14,13,23,24,9,10,11,12,7,8,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s7;s8;s9s14;s10s13;s9;s10;s11s17;s12s18;s3s11;s4s12;s1s21;s2s22;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15093.inp" -scrdir="/scratch/" chk=000187505-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187505 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 79 79 16 16 12 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 78.9183361 78.9183361 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 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 3 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000050 0.062905 0.019951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.016417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.5030216754 266 614 266 81 81 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 36 36 36 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 0 432.0207999999997 AuxInfo=1/0/N:17,18,15,16,19,20,14,13,23,24,9,10,11,12,7,8,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s7;s8;s9s14;s10s13;s9;s10;s11s17;s12s18;s3s11;s4s12;s1s21;s2s22;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.345383 0.000000 3.777884 10.903871 0.000000 10.903617 3.777866 9.805697 0.000000 5.822343 7.136842 4.448427 5.420395 0.000000 7.136414 5.822755 5.420238 4.448541 1.443532 0.000000 4.874022 8.214154 3.007013 6.818244 1.449991 2.518900 0.000000 8.213711 4.874385 6.818103 3.007134 2.518904 1.449993 3.848487 0.000000 5.771933 7.591905 5.227917 5.292412 1.440968 2.484852 2.503647 2.888996 0.000000 7.591485 5.772354 5.292197 5.227986 2.484848 1.440972 2.888982 2.503657 3.797079 0.000000 3.616613 9.517945 2.448793 7.873967 2.499141 3.829428 1.447340 5.017868 2.876877 4.335994 0.000000 9.517496 3.616915 7.873797 2.448819 3.829435 2.499144 5.017867 1.447350 4.336018 2.876881 6.303708 0.000000 5.570095 8.132353 2.836534 7.311422 2.483216 2.872391 1.448634 4.322271 3.808420 2.465752 2.543737 5.174244 0.000000 8.131906 5.570455 7.311306 2.836757 2.872381 2.483212 4.322259 1.448640 2.465751 3.808427 5.174235 2.543769 5.172051 0.000000 7.049562 6.873398 6.647390 4.142411 2.484506 2.843174 3.812650 2.466537 1.438635 4.284116 4.315484 3.802583 4.967354 1.383814 0.000000 6.873016 7.049990 4.142172 6.647469 2.843175 2.484516 2.466526 3.812662 4.284114 1.438636 3.802554 4.315489 1.383814 4.967359 5.140895 0.000000 4.758540 8.966301 4.905502 6.591370 2.471229 3.782356 2.864329 4.309599 1.420611 4.955977 2.470127 5.756591 4.312013 3.762017 2.492173 5.135593 0.000000 8.965881 4.758937 6.591138 4.905512 3.782353 2.471230 4.309584 2.864339 4.955982 1.420610 5.756566 2.470129 3.762015 4.312029 5.135603 2.492170 6.224269 0.000000 3.574612 9.812301 3.692877 7.738858 2.841337 4.284520 2.472818 5.165202 2.448862 5.157519 1.426002 6.574456 3.822429 4.914504 3.770072 4.938510 1.398556 6.542373 0.000000 9.811859 3.574965 7.738643 3.692855 4.284517 2.841334 5.165188 2.472826 5.157530 2.448860 6.574438 1.426001 4.914501 3.822453 4.938529 3.770068 6.542381 1.398553 7.125712 0.000000 2.966699 10.742621 1.271583 9.309859 3.894649 5.104328 2.586579 6.394937 4.370484 5.318744 1.495581 7.603425 3.049375 6.652588 5.808997 4.433003 3.811609 6.710084 2.507346 7.699603 0.000000 10.742208 2.966740 9.309727 1.271583 5.104380 3.894680 6.394972 2.586629 5.318836 4.370487 7.603473 1.495584 6.652612 3.049488 4.433115 5.809002 6.710182 3.811582 7.699686 2.507306 8.964289 0.000000 2.034954 12.077904 2.381195 10.450295 5.121224 6.443926 3.972239 7.637866 5.263835 6.797684 2.625287 8.926689 4.580823 7.687649 6.660115 5.963584 4.334660 8.202863 2.940016 9.135084 1.535962 10.224435 0.000000 12.077480 2.034965 10.450065 2.381173 6.443936 5.121208 7.637843 3.972267 6.797757 5.263767 8.926685 2.625272 7.687598 4.580942 5.963701 6.660035 8.202944 4.334550 9.135134 2.939913 10.224364 1.535959 11.550007 0.000000 5.264891 9.099526 2.056547 8.400309 3.465534 3.962790 2.186290 5.412692 4.683255 3.456578 2.761445 6.238142 1.090462 6.233591 5.936364 2.155462 4.945801 4.645683 4.174739 5.884891 2.683376 7.723413 4.173761 8.715568 0.000000 9.099074 5.265201 8.400192 2.056809 3.962777 3.465529 5.412677 2.186291 3.456572 4.683264 6.238129 2.761482 6.233590 1.090459 2.155455 5.936370 4.645680 4.945824 5.884889 4.174773 7.723388 2.683516 8.715625 4.173938 7.303639 0.000000 7.303121 7.538730 7.353169 4.536049 3.468637 3.939144 4.684193 3.459836 2.184035 5.380056 4.935892 4.691693 5.937557 2.151004 1.096041 6.206377 2.709049 6.207881 4.102584 5.921379 6.394185 5.079808 7.042014 6.604791 6.855239 2.486806 0.000000 7.538371 7.303536 4.535788 7.353222 3.939145 3.468646 3.459825 4.684205 5.380053 2.184039 4.691660 4.935896 2.151002 5.937564 6.206378 1.096040 6.207869 2.709048 5.921356 4.102580 5.079681 6.394175 6.604639 7.041907 2.486810 6.855249 7.280919 0.000000 5.148598 9.471385 5.842004 6.831229 3.461822 4.658874 3.959713 4.937005 2.176835 5.925964 3.458735 6.368143 5.407324 4.096725 2.716867 6.203191 1.095396 7.128602 2.166746 7.303376 4.673980 7.140497 4.924574 8.666003 6.026512 4.795927 2.471565 7.283078 0.000000 9.470988 5.148985 6.830975 5.841990 4.658871 3.461824 4.936989 3.959724 5.925966 2.176835 6.368113 3.458735 4.096720 5.407340 6.203200 2.716861 7.128598 1.095396 7.303361 2.166743 7.140382 4.673938 8.665890 4.924433 4.795927 6.026535 7.283089 2.471561 8.080315 0.000000 2.996171 10.853689 3.971923 8.701289 3.933228 5.376107 3.467051 6.222270 3.425043 6.229588 2.186036 7.643353 4.720746 5.866877 4.632797 5.922924 2.142405 7.622947 1.092302 8.217258 2.703192 8.729879 2.512418 10.184187 4.898198 6.783161 4.773287 6.859296 2.463955 8.360739 0.000000 10.853253 2.996457 8.701067 3.971839 5.376107 3.933229 6.222260 3.467058 6.229602 3.425045 7.643338 2.186031 5.866878 4.720773 5.922946 4.632796 7.622959 2.142408 8.217261 1.092305 8.729795 2.703116 10.184133 2.512255 6.783167 4.898236 6.859324 4.773287 8.360757 2.463958 9.308809 0.000000 2.561360 12.374580 3.215158 10.425544 5.279652 6.666748 4.320260 7.746629 5.178561 7.189204 2.904261 9.094486 5.141601 7.630163 6.501133 6.499848 4.079255 8.605094 2.773389 9.434652 2.233871 10.315067 1.100153 11.701557 4.879087 8.609741 6.750637 7.228616 4.492615 9.154810 2.085664 10.505459 0.000000 2.547307 12.873931 2.435398 11.381676 5.996181 7.246668 4.732203 8.510952 6.270601 7.437615 3.511996 9.744755 5.079464 8.660306 7.684502 6.449311 5.402458 8.810184 4.005087 9.837792 2.148555 11.089487 1.097982 12.367784 4.460203 9.705713 8.104961 6.946281 6.007598 9.165000 3.588442 10.858324 1.814769 0.000000 12.373925 2.561391 10.425049 3.215142 6.666545 5.279428 7.746370 4.320126 7.189090 5.178258 9.094245 2.904109 7.629863 5.141586 6.499815 6.500805 8.604986 4.078907 9.434487 2.773082 10.314735 2.233861 11.701304 1.100154 8.609430 4.879173 7.228639 6.750277 9.154755 4.492225 10.505301 2.085294 11.880570 12.453915 0.000000 12.873569 2.547300 11.381442 2.435354 7.246678 5.996154 8.510925 4.732223 7.437707 6.270507 9.744757 3.511957 8.660236 5.079601 6.449459 7.684395 8.810295 5.402311 9.837862 4.004949 11.089421 2.148543 12.367811 1.097981 9.705636 4.460413 6.946481 8.104817 9.165156 6.007409 10.858406 3.588238 12.454193 13.220680 1.814764 0.000000 C20H12Br2O2 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 0 432.0207999999997 AuxInfo=1/0/N:17,18,15,16,19,20,14,13,23,24,9,10,11,12,7,8,21,22,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:36BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s7;s8;s9s14;s10s13;s9;s10;s11s17;s12s18;s3s11;s4s12;s1s21;s2s22;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4346501 0.0545742 0.0524400 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= 13861 NPrTT= 70635 LenC2= 12087 LenP2D= 38841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 1.43D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -945.055411987219 -944.744426884653 0.310985102566 -945.159974755735 -0.415547871082 -945.254235873885 -0.094261118149 -945.356091795820 -0.101855921935 -945.365966970109 -0.009875174289 -945.367399782943 -0.001432812835 -945.367590951977 -0.000191169034 -945.367601044054 -0.000010092077 -945.367601830323 -0.000000786270 -945.367602046925 -0.000000216602 -945.367602056461 -0.000000009536 -945.367602057784 -0.000000001323 -945.367602058440 -0.000000000655 -945.367602058477 -0.000000000037 -945.367602058476 0.000000000000 -945.367602058 16 9.230163868108e+02 -5.737787696823e+03 2.094900686278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284778. IVT= 234514 IEndB= 234514 NGot= 939524096 MDV= 308756267 LenX= 308756267 LenY= 308685070 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523466 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061334. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.41D+03 5.36D+01. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.08D+03 8.46D+00. 108 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.32D+00 2.68D-01. 108 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 7.19D-03 6.36D-03. 97 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.43D-06 1.17D-04. 21 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.13D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.85D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 555 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 525.269 -2.719 265.644 0.007 0.000 144.125 1239.812 15.853 705.430 -0.012 0.007 253.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4230.600S 2017-10-12T05:39:04.000+02:00 -18.77549 -18.77549 -10.01519 -10.01518 -9.96852 -9.96852 -9.95057 -9.95056 -9.94818 -9.94818 -9.94547 -9.94546 -9.94437 -9.94414 -9.93732 -9.93732 -9.93288 -9.93287 -9.92961 -9.92961 -9.92193 -9.92192 -0.96987 -0.96983 -0.83857 -0.80466 -0.77934 -0.77172 -0.76551 -0.75200 -0.72679 -0.70286 -0.70019 -0.68103 -0.66670 -0.65175 -0.60969 -0.59481 -0.59454 -0.58091 -0.53526 -0.53252 -0.50658 -0.48848 -0.47699 -0.47528 -0.46318 -0.45531 -0.43320 -0.42271 -0.42141 -0.41382 -0.40481 -0.40333 -0.40152 -0.38920 -0.38651 -0.38492 -0.38426 -0.38028 -0.37290 -0.36299 -0.35397 -0.34872 -0.34543 -0.33698 -0.33661 -0.32049 -0.31823 -0.30746 -0.29363 -0.27211 -0.26127 -0.26047 -0.25673 -0.25379 -0.25076 -0.23920 -0.22135 -0.21878 -0.21245 -0.14556 -0.11653 -0.08969 -0.08106 -0.06348 -0.05885 -0.02866 -0.02825 0.01461 0.03236 0.03749 0.03871 0.04048 0.04322 0.05424 0.05624 0.08223 0.09171 0.09316 0.09846 0.09931 0.11036 0.11234 0.11942 0.12273 0.13036 0.14031 0.14884 0.15110 0.15167 0.16106 0.17315 0.17342 0.18190 0.18592 0.20017 0.20300 0.20878 0.21558 0.21704 0.21966 0.22929 0.24058 0.24698 0.24711 0.25000 0.25902 0.26239 0.26629 0.27338 0.27536 0.28808 0.28968 0.29425 0.29969 0.30271 0.30610 0.31070 0.31400 0.32376 0.32618 0.32879 0.33533 0.33846 0.34202 0.34880 0.35454 0.36037 0.36723 0.37004 0.37584 0.37749 0.38141 0.38776 0.38947 0.39929 0.39993 0.40075 0.40669 0.41113 0.41794 0.42392 0.42633 0.43176 0.43851 0.44990 0.45367 0.45568 0.46530 0.46984 0.47219 0.48207 0.48625 0.49793 0.50300 0.51474 0.51876 0.52719 0.52742 0.54153 0.55097 0.56371 0.58618 0.60758 0.60985 0.62124 0.62332 0.63146 0.63791 0.64178 0.64532 0.67431 0.67838 0.70452 0.71873 0.72139 0.74359 0.75080 0.75685 0.77515 0.78231 0.83301 0.84955 0.87243 0.88061 0.91832 0.91961 0.92593 0.93366 0.94574 0.95234 0.96666 0.98614 0.98774 0.99472 1.00825 1.03654 1.06679 1.07571 1.07901 1.09518 1.10421 1.10447 1.12605 1.13177 1.16601 1.16803 1.20696 1.22067 1.23378 1.26762 1.28778 1.29565 1.31223 1.32490 1.39791 1.42635 1.44346 1.47278 1.70138 1.70286 6.36310 6.51043 22.23238 22.45290 22.49819 22.49841 22.51295 22.51810 22.56714 22.57130 22.59480 22.61210 22.62599 22.63630 22.68300 22.71148 22.73331 22.75188 22.76155 22.76644 22.76944 22.80360 41.53239 41.53297 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 Br Br O O C 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 0.013747 0.013737 -0.226113 -0.226102 -0.003932 -0.003933 0.291835 0.291865 0.520884 0.520885 0.201669 0.201713 -0.417082 -0.417116 -0.506858 -0.506888 -0.536544 -0.536559 -0.368880 -0.368885 0.184675 0.184659 -0.830907 -0.830910 0.315059 0.315049 0.248702 0.248702 0.252180 0.252181 0.253194 0.253173 0.285259 0.323146 0.285242 0.323154 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 24 Br Br O O C C C C C C C C C C C C C C C C C C C C 0.013747 0.013737 -0.226113 -0.226102 -0.003932 -0.003933 0.291835 0.291865 0.520884 0.520885 0.201669 0.201713 -0.102023 -0.102067 -0.258156 -0.258185 -0.284364 -0.284378 -0.115686 -0.115712 0.184675 0.184659 -0.222501 -0.222515 0.00000 4.53265362e-04 9.82080416e-05 -1.07197685e+00 5.25268856e+02 -2.71923427e+00 2.65644024e+02 6.63769991e-03 -2.96930397e-04 1.44125469e+02 -6.2345 -1.4427 0.0003 0.0005 0.0008 3.1451 7.9790 13.0619 30.1742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9784 12.9778 30.1586 42.0416 49.2225 86.4248 96.8581 121.7679 122.5612 160.0439 197.0078 213.6883 234.9123 267.5018 290.5261 294.9919 332.2405 361.9655 376.7863 406.5055 435.9424 465.2696 466.5979 485.5592 501.2099 503.5945 516.9533 519.6083 554.5867 562.6308 576.7550 590.7242 613.5623 648.3176 688.0038 699.6660 702.8387 713.4454 741.5415 754.8711 759.9601 810.2443 821.5526 833.8018 850.9501 872.9758 884.9169 889.4262 892.6941 898.8532 970.4405 974.4166 975.2330 999.1790 1023.5908 1024.0896 1062.5331 1093.1291 1122.7321 1134.9533 1154.4649 1168.1308 1194.0171 1208.2382 1217.0114 1227.8627 1228.1696 1253.5588 1258.0081 1260.5290 1263.9670 1337.2135 1361.3972 1382.8968 1385.0792 1403.3530 1431.4695 1434.3948 1442.2893 1450.7350 1463.0617 1502.4951 1508.7225 1521.6479 1542.5635 1556.8538 1585.1396 1598.0289 1608.7293 1627.1245 3065.0728 3065.0834 3135.2332 3135.3987 3140.1569 3140.4448 3161.6592 3161.6781 3179.9149 3180.0378 3191.3662 3191.6750 24.7728 10.4977 9.2624 9.6329 10.9837 8.2295 8.7980 5.4535 11.1412 4.4774 4.9868 5.8569 4.7228 4.3291 5.0324 4.5349 6.8817 4.3796 6.8894 4.5163 5.0071 5.5124 6.8431 4.5845 4.8503 3.8519 3.9399 5.5278 3.8915 4.5850 4.5746 5.7954 5.2809 5.1951 6.7119 4.6096 5.4096 3.6673 3.7949 3.3449 2.9358 5.0517 1.4161 1.8828 5.0107 5.1560 1.6769 1.6161 1.8535 1.8266 3.4963 1.4375 1.5179 3.9471 1.3473 1.3397 1.5444 1.3958 2.4776 2.0312 1.9537 1.7461 1.3063 1.5543 1.7026 1.2287 1.2442 2.2740 2.5670 1.8517 2.0766 2.9477 3.4816 2.6775 5.6525 6.6538 3.4706 1.3942 1.1430 1.5103 5.8788 4.9090 4.3331 4.2810 6.6068 7.8403 6.7513 7.1255 6.1409 7.3612 1.0581 1.0581 1.0911 1.0910 1.0898 1.0898 1.1086 1.1086 1.0934 1.0934 1.0947 1.0947 0.0009 0.0010 0.0050 0.0100 0.0157 0.0362 0.0486 0.0476 0.0986 0.0676 0.1140 0.1576 0.1536 0.1825 0.2503 0.2325 0.4476 0.3381 0.5763 0.4397 0.5606 0.7031 0.8778 0.6368 0.7179 0.5756 0.6203 0.8793 0.7052 0.8551 0.8966 1.1915 1.1713 1.2865 1.8719 1.3295 1.5745 1.0998 1.2295 1.1230 0.9990 1.9540 0.5632 0.7712 2.1377 2.3151 0.7737 0.7533 0.8702 0.8695 1.9400 0.8042 0.8506 2.3217 0.8317 0.8278 1.0273 0.9827 1.8400 1.5416 1.5341 1.4038 1.0972 1.3368 1.4858 1.0915 1.1057 2.1054 2.3935 1.7335 1.9547 3.1055 3.8019 3.0169 6.3891 7.7206 4.1900 1.6901 1.4009 1.8727 7.4142 6.5293 5.8112 5.8401 9.2624 11.1964 9.9948 10.7210 9.3636 11.4827 5.8566 5.8567 6.3188 6.3193 6.3315 6.3326 6.5294 6.5295 6.5140 6.5144 6.5690 6.5704 0.3316 0.9830 1.9727 0.4399 1.5130 0.3634 2.8231 0.0084 4.1009 5.8722 2.0869 2.0898 7.4444 0.1208 1.2978 0.2978 13.2581 11.6741 0.1843 1.0387 0.1080 3.2080 5.4029 0.9956 2.3903 0.6802 5.3139 13.5021 31.3973 63.8543 15.3731 3.0586 4.5635 2.2061 9.5557 3.2609 81.1988 6.7438 5.4849 3.2188 0.4528 6.9899 0.2024 10.8564 0.2707 0.2828 3.2318 135.0970 1.4775 1.9697 11.4330 6.6659 1.0430 50.1637 0.4870 0.6172 5.0363 114.1025 0.7190 0.9988 16.5056 0.0256 17.7057 0.4856 49.7809 15.1084 50.6767 203.3756 11.3531 3.9064 409.3648 1.7195 100.5283 1.2272 2.3226 0.0073 0.1747 13.2220 5.3035 84.1299 40.3729 97.3322 0.3502 0.0485 680.7352 1.8826 59.1754 0.0536 83.1517 0.8971 12.7925 6.8419 16.2485 0.0239 20.7114 0.0468 3.4842 0.5849 27.9984 0.3186 0.0961 31.9811 35 35 8 8 6 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 -0.27 0.05 0.20 0.27 -0.05 0.20 0.02 -0.06 -0.25 -0.02 0.06 -0.25 0.00 -0.01 -0.13 0.00 0.01 -0.13 0.01 -0.02 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