Gaussian 09 GINC-KIMIK2062 CBGUSER 000038563 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 341.9644999999998 0 1 AuxInfo=1/0/N:11,8,6,16,17,9,5,14,15,12,4,7,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s7;s8;s1s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18836.inp" -scrdir="/scratch/" chk=000038563.chk nprocshared=4 mem=3GB #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 000038563 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 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 12 13 4 7 8 5 18 19 6 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 14 30 31 32 33 34 15 16 35 17 36 17 37 38 1.9465 1.8965 1.4578 1.464 1.4641 1.5298 1.0947 1.0979 1.5327 1.0951 1.0986 1.533 1.0965 1.0956 1.5056 1.0926 1.0956 1.5193 1.0979 1.0947 1.5209 1.0974 1.0976 1.3893 1.3898 1.0942 1.0955 1.0962 1.0935 1.0936 1.3949 1.3949 1.0865 1.3949 1.087 1.3946 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 9 9 22 3 3 3 10 10 24 3 3 3 11 11 26 6 6 6 12 12 28 7 7 13 8 8 8 30 30 31 1 1 1 9 9 33 2 2 10 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 5 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 30 31 32 31 32 32 9 33 34 33 34 34 10 15 15 16 35 35 17 36 36 17 37 37 16 38 38 110.6222 110.6299 110.2739 111.97 111.5959 111.5014 105.1915 109.3071 106.9655 113.1191 111.7662 107.6552 110.8205 108.143 104.8813 111.0986 109.6818 110.623 109.6939 108.4548 107.1994 111.8753 108.6781 111.6197 113.623 104.3492 106.5499 111.1838 111.5585 111.6532 109.1241 106.1286 106.9512 113.0575 109.3259 108.9917 109.4675 109.4105 106.367 121.52 117.7112 120.7688 112.6431 111.867 109.3948 109.2346 106.2423 107.1622 111.3091 106.5984 106.2371 111.6221 111.5989 109.2095 121.9345 118.4483 119.6172 119.6052 121.903 118.4829 120.002 121.06 118.9381 120.0075 120.0003 119.9918 119.9994 120.0074 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 24 24 25 25 3 3 3 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 14 14 7 7 13 13 2 2 10 10 10 10 35 35 13 13 36 36 14 14 37 37 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 5 18 19 10 24 25 10 24 25 11 26 27 11 26 27 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 12 28 29 12 28 29 12 28 29 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 1 33 34 1 33 34 1 33 34 2 15 2 15 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 62.0842 179.7032 -60.7432 -175.4177 -57.7987 61.7549 -177.2955 56.4379 -60.7829 59.9988 -66.2678 176.5113 57.2988 -64.7677 175.6192 180.0 57.9335 -61.6796 58.3505 -67.5667 177.77 -63.0349 171.0479 56.3846 -177.5861 56.4966 -58.1667 -177.115 61.443 -56.6017 -50.6936 -172.1356 69.8197 63.7465 -57.6955 -175.7401 179.7108 -58.073 57.8081 -58.8543 63.3619 179.243 57.9243 -179.8595 -63.9784 -135.0255 45.0 -11.5029 168.5225 104.1424 -75.8322 -76.2573 47.2494 165.8285 47.2115 170.7182 -70.7027 162.141 -74.3523 44.2268 -177.1215 63.9024 -58.6169 60.7415 -58.2346 179.2461 -55.4542 -174.4303 63.0504 0.0172 -179.9764 179.991 -0.0026 179.9745 1.0783 -0.0003 -178.8964 -179.9865 -0.0081 0.0073 179.9857 -0.0015 -179.7489 178.9323 -0.8151 -0.0092 179.9368 -179.988 -0.042 0.0063 -179.9397 179.7537 -0.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 10153 NPrTT= 49218 LenC2= 9407 LenP2D= 30081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 7.25D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00272 0.00317 0.00345 0.00484 0.00540 0.00704 0.00818 0.01166 0.01660 0.02123 0.02156 0.02158 0.02159 0.02169 0.02191 0.02217 0.02438 0.02581 0.03458 0.03545 0.03755 0.04361 0.04612 0.04813 0.04822 0.04897 0.04907 0.05177 0.05521 0.05589 0.05596 0.05712 0.05732 0.06559 0.08073 0.08238 0.08422 0.09572 0.09593 0.10264 0.11978 0.12127 0.12257 0.12762 0.13060 0.13454 0.14862 0.15876 0.15966 0.15998 0.16001 0.16001 0.16015 0.16042 0.16160 0.16441 0.18005 0.18528 0.19783 0.21583 0.21849 0.21965 0.22010 0.22201 0.22407 0.22667 0.23501 0.24268 0.25312 0.27183 0.28850 0.29133 0.29253 0.30280 0.30828 0.31380 0.32812 0.33612 0.33903 0.33955 0.34008 0.34030 0.34057 0.34146 0.34172 0.34198 0.34215 0.34260 0.34264 0.34364 0.34402 0.34408 0.34556 0.34903 0.35181 0.35206 0.35278 0.35594 0.37031 0.39647 0.40504 0.42605 0.43515 0.45765 0.46501 0.47988 0.49633 RFO step: Lambda=-2.50325117D-08. 1 2 3 0.00136330 0.00000139 0.00000000 0.00000120 0.00000025 0.00000025 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 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 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 3.85633 3.74054 2.81138 2.79862 2.81822 2.92164 2.08920 2.11391 2.91920 2.09544 2.09622 2.92970 2.09797 2.09221 2.88923 2.11052 2.09244 2.90947 2.11493 2.08953 2.88936 2.09159 2.09113 2.67555 2.68222 2.08791 2.08720 2.08926 2.08126 2.08101 2.66419 2.66524 2.07037 2.67122 2.06703 2.67034 2.07010 2.06960 1.96195 1.98549 1.94846 1.97475 1.88362 1.94148 1.89226 1.90975 1.85744 1.97101 1.91982 1.89089 1.90656 1.91713 1.85481 1.95987 1.90625 1.89090 1.91430 1.92699 1.86281 1.98360 1.94685 1.89652 1.90331 1.88705 1.84004 1.97857 1.93842 1.86995 1.91852 1.89485 1.85846 1.93621 1.91935 1.91460 1.91307 1.91252 1.86679 2.14193 2.10357 2.03729 1.96070 1.92547 1.92257 1.88439 1.87561 1.89304 1.94593 1.82083 1.82156 1.96982 1.96852 1.92602 2.09599 2.04467 2.14242 2.12484 2.03420 2.12413 2.07867 2.09823 2.10628 2.09425 2.09279 2.09615 2.08888 2.08613 2.10817 1.37382 -2.81567 -0.78424 -2.67317 -0.57948 1.45195 -2.64826 1.47450 -0.54658 1.37938 -0.78105 -2.80213 1.27215 -0.89804 -2.92103 -2.76794 1.34505 -0.67793 1.12781 -1.00711 -3.02770 -0.96094 -3.09586 1.16673 -2.97998 1.16829 -0.85231 -3.09019 1.06548 -0.95731 -0.94787 -3.07538 1.18502 1.08016 -1.04736 -3.07015 3.13657 -1.02735 1.02116 -1.02369 1.09558 -3.13910 1.02431 -3.13961 -1.09110 -2.89906 0.27397 -0.71516 2.45788 1.27711 -1.83304 -1.10059 1.00287 3.09227 1.08036 -3.09936 -1.00996 3.10686 -1.07286 1.01654 3.13610 1.09333 -1.10425 1.01314 -1.02962 3.05598 -1.03046 -3.07322 1.01238 0.00751 -3.11783 3.11878 -0.00656 3.11770 -0.01887 0.00572 -3.13085 -3.12387 0.01528 0.00192 3.14107 -0.00031 -3.14071 3.13600 -0.00441 0.00381 -3.14020 -3.13534 0.00384 -0.00459 3.13945 3.13581 -0.00334 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00003 0.00004 -0.00010 0.00007 -0.00006 0.00005 -0.00001 0.00000 0.00006 -0.00003 -0.00006 0.00002 0.00000 -0.00007 0.00004 0.00001 0.00000 0.00004 -0.00001 -0.00006 -0.00002 0.00008 0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00004 -0.00007 0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00001 0.00001 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0.00009 0.00010 0.00005 0.00013 0.00014 0.00009 0.00045 0.00046 0.00042 0.00029 0.00030 0.00026 0.00028 0.00028 0.00025 -0.00054 -0.00053 -0.00049 -0.00057 -0.00057 -0.00053 -0.00054 -0.00054 -0.00050 -0.00029 -0.00029 -0.00028 -0.00031 -0.00030 -0.00030 -0.00032 -0.00032 -0.00032 0.00059 0.00068 0.00070 0.00079 0.00072 0.00081 0.00015 0.00012 0.00014 0.00015 0.00012 0.00014 0.00017 0.00013 0.00015 -0.00016 -0.00013 -0.00021 -0.00017 -0.00014 -0.00022 -0.00016 -0.00013 -0.00021 0.00007 0.00011 -0.00002 0.00002 -0.00013 -0.00029 -0.00005 -0.00020 0.00006 0.00005 0.00002 0.00001 0.00003 0.00002 0.00019 0.00018 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00008 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00008 -0.00004 0.00010 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00004 -0.00005 0.00002 0.00001 -0.00001 0.00007 -0.00004 0.00000 0.00002 -0.00004 0.00003 0.00000 -0.00001 -0.00009 0.00001 0.00006 0.00001 0.00001 0.00001 0.00004 -0.00006 0.00004 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00006 0.00000 0.00005 -0.00002 0.00003 0.00001 -0.00003 -0.00003 -0.00005 0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00005 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00045 0.00046 0.00046 0.00049 0.00050 0.00050 -0.00023 -0.00028 -0.00025 -0.00020 -0.00025 -0.00022 0.00045 0.00050 0.00044 0.00040 0.00045 0.00039 -0.00038 -0.00035 -0.00041 -0.00040 -0.00037 -0.00043 -0.00040 -0.00037 -0.00043 -0.00165 -0.00162 -0.00159 -0.00164 -0.00161 -0.00159 -0.00163 -0.00160 -0.00157 -0.00095 -0.00099 -0.00100 -0.00097 -0.00100 -0.00102 -0.00098 -0.00101 -0.00103 0.00024 0.00026 0.00029 0.00031 0.00029 0.00032 0.00060 0.00052 0.00057 0.00055 0.00047 0.00052 0.00057 0.00050 0.00054 -0.00046 -0.00043 -0.00052 -0.00040 -0.00037 -0.00046 -0.00039 -0.00036 -0.00045 -0.00003 0.00000 -0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00006 0.00006 0.00003 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00000 -0.00003 3.85641 3.74054 2.81139 2.79861 2.81824 2.92161 2.08921 2.11392 2.91920 2.09545 2.09622 2.92973 2.09797 2.09221 2.88921 2.11053 2.09247 2.90949 2.11491 2.08952 2.88932 2.09159 2.09114 2.67551 2.68225 2.08791 2.08719 2.08926 2.08125 2.08101 2.66421 2.66522 2.07037 2.67120 2.06703 2.67036 2.07010 2.06961 1.96187 1.98546 1.94857 1.97473 1.88364 1.94146 1.89227 1.90976 1.85743 1.97100 1.91985 1.89088 1.90653 1.91712 1.85485 1.95982 1.90627 1.89090 1.91429 1.92706 1.86277 1.98360 1.94687 1.89648 1.90334 1.88705 1.84003 1.97848 1.93843 1.87001 1.91853 1.89485 1.85848 1.93625 1.91929 1.91464 1.91306 1.91252 1.86679 2.14196 2.10353 2.03730 1.96064 1.92547 1.92262 1.88437 1.87564 1.89305 1.94590 1.82081 1.82151 1.96986 1.96856 1.92603 2.09600 2.04466 2.14242 2.12483 2.03415 2.12419 2.07866 2.09822 2.10630 2.09425 2.09282 2.09611 2.08889 2.08616 2.10814 1.37427 -2.81521 -0.78378 -2.67268 -0.57897 1.45246 -2.64849 1.47422 -0.54684 1.37918 -0.78130 -2.80235 1.27260 -0.89754 -2.92058 -2.76754 1.34550 -0.67754 1.12743 -1.00746 -3.02811 -0.96134 -3.09623 1.16631 -2.98038 1.16791 -0.85274 -3.09184 1.06386 -0.95890 -0.94951 -3.07700 1.18343 1.07853 -1.04896 -3.07172 3.13561 -1.02834 1.02016 -1.02466 1.09458 -3.14012 1.02333 -3.14062 -1.09213 -2.89882 0.27424 -0.71487 2.45819 1.27740 -1.83272 -1.09999 1.00340 3.09284 1.08091 -3.09889 -1.00944 3.10743 -1.07236 1.01708 3.13564 1.09290 -1.10477 1.01275 -1.02999 3.05552 -1.03085 -3.07358 1.01193 0.00748 -3.11784 3.11873 -0.00659 3.11767 -0.01890 0.00572 -3.13086 -3.12382 0.01535 0.00195 3.14111 -0.00029 -3.14070 3.13603 -0.00439 0.00379 -3.14018 -3.13536 0.00385 -0.00461 3.13940 3.13581 -0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.006124 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.386862e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 12 13 4 7 8 5 18 19 6 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 14 30 31 32 33 34 15 16 35 17 36 17 37 38 2.0407 1.9794 1.4877 1.481 1.4913 1.5461 1.1056 1.1186 1.5448 1.1089 1.1093 1.5503 1.1102 1.1072 1.5289 1.1168 1.1073 1.5396 1.1192 1.1057 1.529 1.1068 1.1066 1.4158 1.4194 1.1049 1.1045 1.1056 1.1014 1.1012 1.4098 1.4104 1.0956 1.4135 1.0938 1.4131 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 9 9 22 3 3 3 10 10 24 3 3 3 11 11 26 6 6 6 12 12 28 7 7 13 8 8 8 30 30 31 1 1 1 9 9 33 2 2 10 10 10 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 5 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 30 31 32 31 32 32 9 33 34 33 34 34 10 15 15 16 35 35 17 36 36 17 37 37 16 38 38 112.4113 113.7604 111.6387 113.1447 107.9236 111.2384 108.4183 109.4206 106.4235 112.9303 109.9976 108.3398 109.2381 109.8437 106.2729 112.2923 109.2201 108.3403 109.6812 110.4085 106.7309 113.6517 111.5465 108.6627 109.0515 108.12 105.4264 113.3636 111.0633 107.14 109.9233 108.5668 106.482 110.9369 109.9708 109.6984 109.6109 109.5795 106.9593 122.7234 120.5257 116.7279 112.3398 110.3214 110.1551 107.9677 107.4646 108.4631 111.4937 104.326 104.3678 112.8622 112.7879 110.3529 120.0915 117.151 122.7514 121.7445 116.5511 121.7038 119.0992 120.2198 120.6808 119.9917 119.908 120.1003 119.6839 119.5267 120.7893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 24 24 25 25 3 3 3 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 14 14 7 7 13 13 2 2 10 10 10 10 35 35 13 13 36 36 14 14 37 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 5 18 19 10 24 25 10 24 25 11 26 27 11 26 27 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 12 28 29 12 28 29 12 28 29 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 1 33 34 1 33 34 1 33 34 2 15 2 15 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 78.7141 -161.3259 -44.9335 -153.1614 -33.2015 83.1909 -151.7344 84.4823 -31.3169 79.0325 -44.7508 -160.55 72.8891 -51.454 -167.3624 -158.5911 77.0659 -38.8426 64.6189 -57.7029 -173.4745 -55.0577 -177.3796 66.8489 -170.7403 66.9379 -48.8337 -177.055 61.0472 -54.8498 -54.3088 -176.2065 67.8964 61.8884 -60.0093 -175.9064 179.712 -58.8628 58.5081 -58.6532 62.772 -179.8572 58.6884 -179.8864 -62.5155 -166.104 15.6975 -40.9756 140.8259 73.1731 -105.0254 -63.0593 57.4604 177.1743 61.9003 -177.5801 -57.8662 178.0098 -61.4705 58.2434 179.6851 62.6434 -63.2689 58.0488 -58.9928 175.0948 -59.041 -176.0826 58.005 0.4302 -178.6386 178.6928 -0.3761 178.6308 -1.0811 0.3277 -179.3843 -178.9848 0.8757 0.1097 179.9703 -0.0178 -179.9496 179.6793 -0.2525 0.218 -179.9201 -179.6418 0.22 -0.263 179.877 179.6687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.9644999999998 AuxInfo=1/0/N:11,8,6,16,17,9,5,14,15,12,4,7,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s7;s8;s1s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.879787 0.000000 7.101966 4.405259 0.000000 6.768825 5.215450 1.457829 0.000000 5.391192 5.826837 2.476756 1.529811 0.000000 4.288247 6.692314 2.996851 2.555500 1.532652 0.000000 7.198603 3.196224 1.464037 2.402519 2.924239 3.571754 0.000000 8.482317 4.462199 1.464069 2.402658 3.774608 4.317027 2.402571 0.000000 2.872918 7.553905 4.391447 3.905752 2.528010 1.533039 4.645579 5.781731 0.000000 7.857411 2.883444 2.460238 3.750463 4.284462 4.588088 1.505596 2.886515 5.593944 0.000000 8.774460 5.957288 2.461561 2.857298 4.241020 4.582586 3.759806 1.519281 6.115306 4.285600 0.000000 1.946466 8.625376 5.364779 5.101485 3.897420 2.547525 5.686563 6.678115 1.520942 6.371942 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38 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 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 N 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 H 1S|2S|19 H 1S|2S|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|38 H 1S|2S 1.21115 0.76949 1.17354 1.21552 1.28030 0.37608 0.41772 0.48347 0.02792 0.02862 0.02396 1.21188 0.79631 1.35048 1.28272 1.04808 0.50658 0.47117 0.26336 0.02902 0.02544 0.01557 1.15937 0.83084 0.83251 0.75800 0.95944 1.00028 1.07040 0.09710 0.15009 0.21578 1.17426 0.81413 0.73025 0.63057 0.85503 0.88661 0.92115 0.07598 0.13436 0.15809 1.17425 0.81416 0.72317 0.63310 0.88936 0.89701 0.89172 0.13194 0.14452 0.16498 1.17425 0.81422 0.72566 0.60275 0.89246 0.89524 0.88850 0.09782 0.13242 0.12836 1.17421 0.81405 0.72800 0.68580 0.91014 0.89705 0.87913 0.16571 0.13792 0.13145 1.17426 0.81418 0.73359 0.60310 0.87063 0.88563 0.90599 0.11486 0.09354 0.10979 1.17426 0.81420 0.72646 0.59626 0.89865 0.89312 0.88591 0.11168 0.08727 0.11418 1.17431 0.81384 0.75499 0.35314 0.88975 0.84151 0.88979 -0.21192 0.05654 -0.15180 1.17420 0.81431 0.72569 0.68200 0.91949 0.91121 0.89912 0.23085 0.20780 0.18743 1.17438 0.81412 0.72382 0.82570 0.85313 0.87208 0.90003 0.20550 0.20595 0.17027 1.17439 0.81384 0.73468 0.78090 0.93520 0.85373 0.79550 0.17028 0.21764 0.02585 1.17433 0.81396 0.75227 0.52931 0.92971 0.82715 0.88426 0.20878 0.11856 0.11494 1.17436 0.81402 0.75630 0.49915 0.91874 0.82437 0.88925 0.16132 0.10790 0.05068 1.17437 0.81409 0.75455 0.51681 0.89989 0.82729 0.90012 -0.00590 0.17532 0.18612 1.17438 0.81412 0.75579 0.51849 0.91250 0.83464 0.87995 0.08649 0.20136 0.06873 0.52183 0.24995 0.52132 0.28192 0.52141 0.25682 0.51762 0.27069 0.51829 0.28492 0.51682 0.26412 0.51803 0.25838 0.51862 0.24257 0.52054 0.28640 0.52059 0.24111 0.51644 0.26220 0.51586 0.25910 0.51806 0.25598 0.51183 0.25748 0.51441 0.26227 0.51488 0.20349 0.51482 0.20285 0.51587 0.20945 0.51687 0.23395 0.52040 0.24340 0.51925 0.24191 -1.5114 -1.7675 1.6957 2.8781 -138.1335 -123.5278 -122.0391 -15.2343 -1.0761 4.1066 -10.2334 4.3723 5.8610 -15.2343 -1.0761 4.1066 -251.0541 -61.0768 77.7611 -69.6162 -58.1906 48.6113 -30.6151 -9.9070 32.3427 -4.2306 -8777.6551 -2305.5035 -1239.9974 -956.4333 -142.9182 -535.0702 28.3611 -172.8974 45.7920 -1809.7548 -1548.2773 -567.5893 22.6931 -93.7181 -146.6407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.9644999999998 AuxInfo=1/0/N:11,8,6,16,17,9,5,14,15,12,4,7,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s7;s8;s1s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.261035 0.000000 7.316009 4.717701 0.000000 6.904265 5.567700 1.487718 0.000000 5.530588 6.096704 2.532145 1.546065 0.000000 4.383300 7.025665 3.113607 2.576369 1.544775 0.000000 7.877555 3.262781 1.480968 2.467097 3.195219 4.019045 0.000000 8.447145 5.251413 1.491335 2.495048 3.823195 4.225836 2.458906 0.000000 2.964559 7.832781 4.511245 3.955538 2.570368 1.550332 5.151170 5.723872 0.000000 8.063639 2.955150 2.519442 3.785455 4.268442 4.703244 1.528914 3.183779 5.664858 0.000000 8.227227 6.720340 2.532909 3.164857 4.284044 4.219030 3.811491 1.539626 5.727956 4.351069 0.000000 2.040679 8.923781 5.460749 5.112558 3.919334 2.536813 6.217070 6.487213 1.528983 6.492933 6.192633 0.000000 9.085233 1.979406 3.839163 5.021792 5.466983 6.002822 2.585068 4.373434 6.825188 1.415839 5.625099 7.672142 0.000000 7.476901 4.261851 2.868773 4.198805 4.513922 4.465693 2.560600 3.384368 5.366255 1.419368 4.095097 5.878841 2.413888 0.000000 9.553275 2.907333 4.989211 6.253492 6.593724 6.908614 3.891025 5.413320 7.603568 2.480313 6.490829 8.257956 1.409827 2.818119 0.000000 8.014685 4.777467 4.272444 5.601431 5.813444 5.602249 3.868229 4.635744 6.304858 2.471898 5.198939 6.597998 2.798966 1.410387 2.444025 0.000000 9.055598 4.240414 5.160396 6.494313 6.739268 6.734140 4.392159 5.518380 7.371451 2.863575 6.304842 7.773517 2.433944 2.445092 1.413549 1.413081 0.000000 7.083715 6.525557 2.109007 1.105559 2.166257 2.766053 3.381434 2.542830 4.229424 4.609976 2.707513 5.203186 5.905353 4.831294 7.088337 6.206740 7.214017 0.000000 7.716609 5.317879 2.161104 1.118635 2.189011 3.528401 2.641984 2.971843 4.754023 4.143771 3.889893 6.039350 5.182994 4.860702 6.523198 6.263303 6.982569 1.781272 0.000000 5.574182 5.410896 2.781032 2.189169 1.108862 2.178236 2.907354 4.239224 2.764519 3.842822 4.954726 4.188778 4.871068 4.241270 5.976664 5.464258 6.228153 3.089242 2.571915 0.000000 5.651747 6.827875 3.462917 2.167961 1.109269 2.186359 4.093610 4.630916 2.834261 5.283717 5.024516 4.241146 6.416692 5.613890 7.592364 6.914924 7.807910 2.525431 2.428736 1.774652 0.000000 4.684693 7.835956 3.508863 2.827452 2.178997 1.110200 4.678392 4.313102 2.189843 5.447396 3.962874 2.771774 6.810377 5.143972 7.731950 6.289994 7.503420 2.561515 3.790241 3.092527 2.514676 0.000000 4.700068 6.586544 2.724643 2.763419 2.165281 1.107151 3.605015 3.758730 2.196909 3.989888 3.735600 2.782088 5.319034 3.515581 6.099792 4.585159 5.788390 3.027262 3.819119 2.544286 3.087410 1.779332 0.000000 8.927261 2.860662 2.157656 2.956234 3.948526 4.954157 1.116839 2.629493 6.134996 2.167870 4.149304 7.259049 2.775609 3.383132 4.150523 4.579039 4.887888 3.776978 2.746974 3.710606 4.686708 5.514269 4.629476 0.000000 7.407968 3.325139 2.113954 2.509748 2.772393 3.799471 1.107273 3.384369 4.698041 2.148642 4.635168 5.921679 2.960249 3.162187 4.258416 4.397172 4.842161 3.588263 2.538792 2.170017 3.563521 4.610582 3.596689 1.769543 0.000000 9.243442 5.355693 2.162486 2.717985 4.230813 4.903160 2.879965 1.119171 6.412469 3.854045 2.190280 7.300054 4.870221 4.332695 6.016736 5.581188 6.317006 2.676653 2.792034 4.673657 4.847770 4.919488 4.626544 2.633999 3.721847 0.000000 8.981260 4.784685 2.102063 3.408552 4.616895 4.952336 2.516131 1.105729 6.371569 2.735821 2.162686 7.059961 3.752528 2.897429 4.644627 3.971057 4.731010 3.614274 3.827048 4.840765 5.517716 5.161003 4.301543 2.597037 3.597822 1.782519 0.000000 3.099980 8.419675 5.118585 4.269345 2.812351 2.191053 5.767746 6.328610 1.106821 6.471254 6.341922 2.167677 7.609570 6.322940 8.480888 7.329521 8.353777 4.466552 4.902213 3.086073 2.623983 2.545626 3.110362 6.656363 5.211239 6.877343 7.083472 0.000000 3.108842 7.277757 4.621059 4.232162 2.805215 2.187368 4.942877 5.969122 1.106579 5.307399 6.205221 2.167093 6.314799 5.089209 7.028553 5.932376 6.856809 4.753002 4.930860 2.540843 3.180509 3.103788 2.549046 5.950704 4.346094 6.676473 6.488511 1.778789 0.000000 7.909347 7.368049 2.856308 2.936341 3.972934 3.889832 4.285137 2.210058 5.395486 5.068706 1.104873 5.881410 6.397204 4.878325 7.354743 6.058781 7.204874 2.140391 3.661820 4.833891 4.520076 3.395043 3.676276 4.638760 4.926285 2.572670 3.102888 5.856134 6.026041 0.000000 7.614120 6.910355 2.782972 3.567670 4.368285 3.956497 4.006954 2.184375 5.350317 4.236984 1.104499 5.597924 5.545272 3.632109 6.237067 4.591022 5.828369 3.237763 4.475876 4.971273 5.221601 3.758253 3.262839 4.572164 4.791365 3.109440 2.512232 6.100405 5.809610 1.787053 0.000000 9.243451 7.241532 3.478499 4.147885 5.357618 5.310830 4.605153 2.183070 6.812178 5.039211 1.105588 7.205441 6.190849 4.782479 6.976857 5.743408 6.776743 3.631034 4.732494 6.021895 6.053366 4.987057 4.812457 4.759809 5.523016 2.514263 2.489108 7.416322 7.303027 1.782210 1.793233 0.000000 2.547469 9.639008 5.779155 5.325671 4.278636 2.842620 6.737521 6.634185 2.204373 7.119598 6.113028 1.101355 8.382872 6.475355 9.015454 7.247625 8.502112 5.184765 6.274475 4.786537 4.479526 2.625105 3.186566 7.730202 6.539121 7.401826 7.294881 2.539305 3.105848 5.659415 5.547875 7.061861 0.000000 2.548010 8.646178 5.345192 5.302515 4.277764 2.846492 6.041117 6.297829 2.203359 6.069736 5.982502 1.101224 7.213101 5.264663 7.646531 5.813516 7.017024 5.446220 6.302794 4.450356 4.833894 3.186400 2.642362 7.127981 5.865404 7.223016 6.720429 3.105164 2.531391 5.851085 5.236043 6.955111 1.808129 0.000000 6.810359 5.100811 2.424295 3.650282 3.929073 3.643061 2.706807 2.944430 4.652814 2.145954 3.334694 5.070228 3.394049 1.095590 3.913283 2.193993 3.449317 4.114962 4.499062 3.890342 5.033312 4.199782 2.626206 3.641715 3.301344 4.011036 2.734135 5.623793 4.571278 4.023128 2.733452 4.132035 5.554858 4.477826 0.000000 10.451362 2.977733 5.963276 7.183586 7.523592 7.919293 4.760804 6.359898 8.560238 3.463391 7.497676 9.246054 2.176327 3.911849 1.093824 3.440699 2.184596 8.053034 7.350315 6.838313 8.480206 8.770280 7.147359 4.862624 5.046131 6.866780 5.561171 9.407118 7.919782 8.370740 7.290405 7.933763 10.039548 8.641737 5.006847 0.000000 7.822559 5.872850 4.881134 6.160620 6.283318 5.806651 4.734979 5.159420 6.420063 3.458192 5.423587 6.455367 3.894380 2.174835 3.438420 1.095449 2.179324 6.641326 6.945087 6.035273 7.385776 6.405746 4.727663 5.511872 5.261036 6.185281 4.545007 7.496928 6.124833 6.263227 4.635606 5.924210 7.050249 5.551462 2.532414 4.350353 0.000000 9.641356 5.079540 6.224485 7.562424 7.758703 7.657352 5.487331 6.525170 8.201371 3.958735 7.217576 8.476722 3.425985 3.442565 2.173351 2.186458 1.095187 8.257965 8.073664 7.234908 8.830740 8.420176 6.680676 5.962394 5.914671 7.336792 5.694440 9.212889 7.656887 8.144147 6.669921 7.625848 9.219476 7.643190 4.365778 2.511451 2.523084 0.000000 0.3624970 0.0867926 0.0815939 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10153 NPrTT= 49218 LenC2= 9405 LenP2D= 29922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 8.01D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -626.373049096692 -626.467402216695 -0.094353120003 -626.713303276147 -0.245901059451 -626.714128523059 -0.000825246912 -626.722893129343 -0.008764606285 -626.723350955250 -0.000457825907 -626.723384979841 -0.000034024591 -626.723387359212 -0.000002379370 -626.723387655322 -0.000000296111 -626.723387703706 -0.000000048384 -626.723387708351 -0.000000004645 -626.723387708709 -0.000000000359 -626.723387708682 0.000000000027 -626.723387709 13 6.067391256956e+02 -3.727550229020e+03 1.352299854137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754177. IVT= 158582 IEndB= 158582 NGot= 402653184 MDV= 137868088 LenX= 137868088 LenY= 137821851 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.94614346e-01 -6.95385801e-01 6.67127271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018696470 0.016300975 -0.010111344 -0.008469942 -0.010367057 -0.022852168 0.001087000 0.004891553 0.009157292 0.018508975 0.007149403 -0.001553415 0.006031731 -0.003227434 -0.000511134 0.001131680 0.005780997 -0.002718175 0.004000451 0.008754034 0.002055000 0.001088657 -0.003790047 0.015544419 0.001999361 -0.001119111 -0.003207150 0.016463208 -0.024350582 -0.014282289 -0.003900240 -0.010771157 0.007008368 -0.014213864 -0.012538444 0.008303651 -0.005662476 0.011408947 0.012335402 -0.000718080 0.014808682 0.013962804 -0.015351687 0.005351924 -0.004515873 0.004188731 0.005107326 0.010257656 -0.007121989 0.005901648 0.004507180 -0.003234777 -0.003117626 0.006941841 -0.005655297 -0.008972713 -0.011386166 -0.002789103 0.005858110 -0.004685883 0.004704042 -0.004936755 -0.002941455 0.001227825 -0.005114808 0.006303239 -0.007353205 0.001026843 0.003827509 -0.009140200 -0.003260001 -0.011910110 0.010465898 -0.000651204 -0.002428269 -0.007221849 -0.007225248 -0.010568111 -0.002708669 0.008949568 -0.002305327 0.005562837 -0.002906101 -0.003123522 -0.002157193 0.004026827 -0.004498748 0.004727736 -0.004427335 -0.001098264 0.004064300 0.004116669 0.001877681 -0.004820236 -0.003035307 0.003845671 0.002844976 -0.002603390 0.004155355 -0.003794565 0.003359967 0.002798516 0.005603073 -0.006700804 -0.001622741 -0.004205677 -0.000308079 -0.003803501 0.001260178 0.003139079 0.005558766 -0.005138081 0.003490652 0.001683294 0.024350582 0.007854852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -626.743791233440 -626.744089396585 -0.000298163145 -626.744089732345 -0.000000335760 -626.744090287882 -0.000000555537 -626.744090398075 -0.000000110193 -626.744090417612 -0.000000019537 -626.744090418431 -0.000000000820 -626.744090418545 -0.000000000113 -626.744090418526 0.000000000018 -626.744090418564 -0.000000000038 -626.744090419 10 6.056391725815e+02 -3.686625420415e+03 1.332470260382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754177. IVT= 158582 IEndB= 158582 NGot= 402653184 MDV= 137868088 LenX= 137868088 LenY= 137821851 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.997304 -9.963828 -9.950288 -9.933491 -9.931126 -9.926154 -9.924722 -9.921923 -9.918282 -9.915315 -9.911745 -9.907252 -9.901238 -9.900265 -9.890352 -0.847627 -0.800394 -0.754593 -0.747513 -0.722335 -0.707526 -0.685907 -0.672429 -0.662962 -0.621357 -0.597181 -0.556281 -0.555174 -0.538462 -0.533498 -0.507672 -0.466547 -0.444833 -0.436596 -0.429176 -0.418625 -0.410000 -0.404123 -0.392733 -0.385891 -0.379743 -0.377592 -0.373400 -0.361231 -0.351211 -0.343920 -0.333899 -0.325644 -0.322692 -0.316964 -0.313534 -0.310647 -0.303234 -0.295216 -0.292345 -0.287443 -0.278240 -0.256229 -0.235244 -0.234786 -0.232027 -0.220221 -0.172687 -0.050449 -0.049918 -0.048786 -0.047580 0.033808 0.041026 0.043637 0.045934 0.048866 0.054450 0.072239 0.077104 0.088285 0.092975 0.094123 0.105610 0.105926 0.118988 0.124900 0.127477 0.128231 0.132915 0.135595 0.143026 0.149726 0.153043 0.154130 0.164822 0.169991 0.172679 0.176045 0.181289 0.186890 0.190941 0.194872 0.197672 0.205236 0.219254 0.222830 0.228551 0.231563 0.231869 0.247004 0.254781 0.257236 0.267592 0.284998 0.285324 0.289252 0.297790 0.298824 0.304713 0.314866 0.322901 0.333472 0.335636 0.345284 0.349927 0.354561 0.361129 0.368301 0.375674 0.377349 0.381407 0.386877 0.396954 0.405774 0.406546 0.414691 0.417952 0.431941 0.437767 0.441832 0.451004 0.455705 0.459702 0.461844 0.469357 0.471297 0.480545 0.489279 0.492236 0.508405 0.520558 0.536061 0.541792 0.550708 0.568411 0.603928 0.611254 0.643432 0.654980 0.679032 0.716183 0.740502 0.752829 0.777725 0.826567 0.847146 0.881477 0.900181 0.904713 0.912566 0.928312 0.943252 0.951309 0.963013 0.988689 1.003699 1.011542 1.023013 1.033788 1.058908 1.061255 1.078281 1.093716 1.103780 1.113758 1.123929 1.135348 1.139946 1.141778 1.177287 1.180050 1.207043 1.230952 1.242063 1.301626 1.338384 1.363087 1.436582 1.464813 1.481950 1.547543 6.500019 7.937355 22.299626 22.474936 22.521038 22.521667 22.561528 22.567087 22.601844 22.632381 22.639820 22.652905 22.668245 22.673425 22.692920 22.781109 31.545466 22.049417 15.956336 15.958702 15.956903 15.954740 15.958329 15.958971 15.954865 15.955978 15.955629 15.954085 15.957587 15.957677 15.957999 15.957009 1.695123 1.358891 1.015673 0.894955 1.157646 1.493444 1.309939 1.483288 1.421623 1.474858 1.429289 1.417650 1.411508 1.459848 1.257369 1.360143 1.009992 0.947358 1.215931 1.019189 1.180973 1.066951 1.272350 1.048996 1.019281 1.158526 1.138893 1.169597 1.153161 1.128676 1.087690 1.090369 1.158172 1.190570 1.275964 1.259951 1.298598 1.202506 1.232262 1.186876 1.181854 0.825754 0.779855 0.769859 0.719527 1.167995 1.078812 1.697623 1.306043 1.422564 1.398206 1.431722 0.447306 0.339360 0.297359 0.301457 0.492440 0.395403 1.051558 1.331459 1.114691 1.351450 1.070355 1.039048 1.188186 1.196237 1.285097 1.056142 1.094290 1.151928 1.093068 1.171749 1.218533 1.155298 1.352813 1.246307 1.061299 1.136637 1.081820 1.166789 1.297689 1.223094 1.300215 1.245242 1.304228 1.304862 1.247113 1.229292 1.289868 1.344855 1.203656 1.292886 1.359362 1.392097 1.393057 1.453828 1.265396 1.611848 1.386484 1.441180 1.451307 1.687755 1.478388 1.495624 1.515576 1.603881 1.822118 1.512942 1.668921 1.761717 2.326262 1.892047 1.837273 1.551481 1.540210 1.767265 2.015189 2.162689 1.799725 1.862631 1.655115 1.716557 1.760141 2.340850 1.671962 1.897310 1.407929 1.926601 1.499510 1.827027 1.706504 1.787557 1.898111 1.730920 2.050428 1.841050 2.613708 2.648790 1.934111 1.855785 2.018858 2.359733 2.417805 2.264965 2.220383 2.430692 2.890320 2.917115 2.747183 3.035795 2.924307 2.832544 2.949466 2.874853 3.027422 3.058579 2.873296 2.677565 2.915962 2.757665 2.735365 2.879879 2.714139 2.600108 2.609339 2.663077 2.578361 2.720421 2.751118 2.651403 2.652681 2.673923 2.752935 2.671299 2.712085 2.919920 2.761412 2.741664 2.959828 2.862844 2.883671 3.942601 3.080650 3.504950 57.406758 57.408482 57.406241 57.403517 57.406491 57.405294 57.397650 57.391077 57.392116 57.388871 57.387630 57.375780 57.392063 57.380977 80.071288 6.056391725815D+02 PT5883.200S Sat May 6 01:09:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.007764 -0.000621 -0.073801 -0.380429 -0.464203 -0.351693 -0.523466 -0.305565 -0.301987 0.589859 -0.752093 -0.744992 -0.502009 -0.353267 -0.196097 -0.242672 -0.246452 0.228218 0.196754 0.221766 0.211691 0.196788 0.219060 0.223594 0.238805 0.193064 0.238300 0.221365 0.225033 0.225952 0.230691 0.223318 0.281631 0.282326 0.274681 0.249177 0.236197 0.238840 0.00000 -9.92615 -9.92472 -9.92192 -9.91828 -9.91531 -9.91175 -9.90725 -9.90124 -9.90027 -9.89035 -0.84763 -0.80039 -0.75459 -0.74751 -0.72234 -0.70753 -0.68591 -0.67243 -0.66296 -0.62136 -0.59718 -0.55628 -0.55517 -0.53846 -0.53350 -0.50767 -0.46655 -0.44483 -0.43660 -0.42918 -0.41862 -0.41000 -0.40412 -0.39273 -0.38589 -0.37974 -0.37759 -0.37340 -0.36123 -0.35121 -0.34392 -0.33390 -0.32564 -0.32269 -0.31696 -0.31353 -0.31065 -0.30323 -0.29522 -0.29235 -0.28744 -0.27824 -0.25623 -0.23524 -0.23479 -0.23203 -0.22022 -0.17269 -0.05045 -0.04992 -0.04879 -0.04758 0.03381 0.04103 0.04364 0.04593 0.04887 0.05445 0.07224 0.07710 0.08829 0.09298 0.09412 0.10561 0.10593 0.11899 0.12490 0.12748 0.12823 0.13291 0.13560 0.14303 0.14973 0.15304 0.15413 0.16482 0.16999 0.17268 0.17604 0.18129 0.18689 0.19094 0.19487 0.19767 0.20524 0.21925 0.22283 0.22855 0.23156 0.23187 0.24700 0.25478 0.25724 0.26759 0.28500 0.28532 0.28925 0.29779 0.29882 0.30471 0.31487 0.32290 0.33347 0.33564 0.34528 0.34993 0.35456 0.36113 0.36830 0.37567 0.37735 0.38141 0.38688 0.39695 0.40577 0.40655 0.41469 0.41795 0.43194 0.43777 0.44183 0.45100 0.45571 0.45970 0.46184 0.46936 0.47130 0.48054 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-1.15133 -0.44853 0.15947 0.08447 -0.12364 0.16604 -0.54268 0.68103 0.12469 0.06693 0.01666 0.00373 0.07112 -0.09518 0.37995 0.30034 0.37999 -0.67930 0.36767 0.36322 0.37149 -0.32892 -0.13020 0.42823 -0.61048 0.49072 0.41414 0.98892 0.37456 -2.79042 -0.08390 2.05040 -0.14268 -0.64081 -0.07002 0.43929 0.58607 -0.15270 0.13811 -0.01860 0.04513 -0.07383 -0.70587 -0.35353 0.27227 0.26580 0.01988 -0.11595 -0.83077 -0.01833 -0.38015 -0.40500 -0.03163 -0.34918 -0.17964 -0.41567 0.11971 -1.22035 -1.41431 0.78503 -0.58175 -2.65823 0.91494 -0.46731 0.22350 0.38486 -1.03233 0.82164 -1.93267 -0.02960 0.16712 1.79413 -1.49765 -0.21761 -0.01058 -0.33034 -0.08490 0.00678 -0.08773 -0.04523 -0.02562 -0.06573 -0.01057 0.00954 0.02167 -0.02891 0.01175 -0.02032 0.07349 -0.02875 0.00446 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 N 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 H 1S 2S 19 H 1S 2S 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 38 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 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 N 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 H 1S|2S|19 H 1S|2S|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|38 H 1S|2S 1.21315 0.76797 1.17116 1.15361 1.32761 0.40077 0.38503 0.54812 0.02853 0.02833 0.02708 1.21380 0.78521 1.31492 1.31438 1.03359 0.50475 0.51136 0.27656 0.02790 0.02563 0.01331 1.15938 0.83090 0.82521 0.77454 0.93925 1.06365 1.00789 0.11500 0.25412 0.17127 1.17435 0.81417 0.73001 0.65037 0.83151 0.88467 0.90797 0.07100 0.14721 0.15797 1.17431 0.81418 0.72522 0.62534 0.88406 0.89057 0.87888 0.12592 0.12481 0.14322 1.17430 0.81424 0.72492 0.61504 0.89144 0.88105 0.88180 0.11191 0.11469 0.13397 1.17429 0.81411 0.72666 0.69852 0.88719 0.88826 0.87459 0.15596 0.12460 0.14928 1.17435 0.81424 0.73309 0.62370 0.88968 0.87926 0.85412 0.15067 0.13299 0.07534 1.17430 0.81422 0.72641 0.61082 0.89683 0.89264 0.87224 0.12012 0.11125 0.08773 1.17440 0.81391 0.75735 0.38315 0.85248 0.85130 0.87736 -0.13514 0.01923 -0.10710 1.17425 0.81434 0.72652 0.68050 0.90508 0.92279 0.87793 0.19497 0.22854 0.15606 1.17450 0.81411 0.72947 0.81905 0.83611 0.82377 0.91096 0.21472 0.20627 0.16614 1.17453 0.81385 0.74060 0.75929 0.88465 0.87685 0.75910 0.13933 0.19344 0.06710 1.17439 0.81397 0.75346 0.55860 0.88503 0.85600 0.87075 0.21702 0.08426 0.13787 1.17439 0.81407 0.75683 0.51519 0.88322 0.84665 0.88365 0.18217 0.08704 0.05549 1.17440 0.81413 0.75389 0.52746 0.85983 0.85352 0.89469 0.07038 0.11476 0.18019 1.17442 0.81416 0.75635 0.53065 0.86715 0.86557 0.87083 0.09829 0.19210 0.06637 0.51686 0.28628 0.51374 0.28122 0.51427 0.28675 0.51243 0.28811 0.51317 0.30147 0.51082 0.27084 0.50819 0.25808 0.51201 0.24180 0.51253 0.29334 0.51652 0.25346 0.51164 0.26800 0.51142 0.26169 0.51252 0.27958 0.50951 0.26964 0.50909 0.27500 0.51150 0.21175 0.51132 0.20988 0.50963 0.22047 0.51252 0.23760 0.51546 0.25401 0.51480 0.24956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.051355 -0.021422 -0.141215 -0.369226 -0.386506 -0.343366 -0.493458 -0.327450 -0.306562 0.513061 -0.680976 -0.695092 -0.408741 -0.351336 -0.198713 -0.243256 -0.235895 0.196866 0.205040 0.198985 0.199457 0.185359 0.218330 0.233725 0.246192 0.194135 0.230028 0.220359 0.226889 0.207896 0.220848 0.215904 0.276748 0.278800 0.269899 0.249875 0.230529 0.235642 0.00000 -5.10482477e-01 -1.01544434e+00 6.02847405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2975 -2.5810 1.5323 3.2700 -143.4510 -122.2278 -122.4235 -17.5485 -4.3987 2.4526 -14.0836 7.1397 6.9440 -17.5485 -4.3987 2.4526 -213.0165 -77.2286 66.7949 -77.5079 -71.5912 24.4571 -19.9690 -20.6115 26.1862 -10.7924 -8822.7704 -2441.3581 -1469.1136 -914.5115 -601.5853 -504.9063 -30.6808 -533.1836 -2.4834 -1803.9961 -1596.1711 -636.4350 -44.9923 -226.6722 -130.2522 0 -626.7440904 2.298E-9 5.366E-6 -10.4708139,5.3081552,5.1626587,-13.0468704,-3.2703437,1.8234123 C01 [X(C14H21Br2N1)] -0.5104825 -1.0154443 0.6028474 @ 0.000006353 -0.000003000 0.000006877 0.000000172 0.000010886 0.000002337 -0.000005117 0.000014530 0.000006006 -0.000000308 -0.000002616 -0.000014473 -0.000000554 0.000000291 0.000001337 0.000006596 -0.000006528 -0.000001444 0.000000307 0.000001508 0.000005709 -0.000004848 -0.000001073 -0.000005778 -0.000005550 0.000004362 0.000008583 -0.000004534 -0.000000719 -0.000005844 -0.000001030 -0.000002433 0.000000762 -0.000002249 -0.000017205 0.000001183 0.000004548 -0.000005535 -0.000004581 0.000003852 0.000006431 0.000009646 0.000002445 0.000010974 0.000012066 0.000009266 -0.000007051 0.000005195 -0.000004115 0.000001855 -0.000003414 -0.000005503 -0.000001590 -0.000004552 -0.000002499 0.000003317 -0.000008818 -0.000002433 0.000007097 0.000005263 0.000001352 0.000002902 -0.000002955 -0.000005727 -0.000005282 0.000001559 -0.000004105 -0.000000348 -0.000003210 -0.000001205 0.000001008 -0.000008562 0.000005244 0.000007038 -0.000002664 -0.000003320 0.000000004 -0.000004379 -0.000000686 0.000000074 -0.000005387 0.000005727 -0.000003020 0.000007113 0.000004668 0.000000014 -0.000002581 0.000001055 0.000000655 -0.000009189 -0.000002487 -0.000007108 -0.000004687 -0.000002970 -0.000006314 -0.000006692 -0.000004226 -0.000004540 0.000004212 0.000003831 -0.000000030 0.000002626 0.000002170 -0.000003982 0.000000184 0.000001622 0.000005043 0.000003708 0.000000655 -0.000000803 0.000005696 0.000003604 0.000001188 0.000009147 341.9644999999998 AuxInfo=1/0/N:11,8,6,16,17,9,5,14,15,12,4,7,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s7;s8;s1s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000038563 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21Br2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.9644999999998 0 1 AuxInfo=1/0/N:11,8,6,16,17,9,5,14,15,12,4,7,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s7;s8;s1s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30594.inp" -scrdir="/scratch/" chk=000038563-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 000038563 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 79 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000382 0.000099 0.095389 0.028040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.981036e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.7718827798 214 482 214 63 63 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.9644999999998 AuxInfo=1/0/N:11,8,6,16,17,9,5,14,15,12,4,7,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s7;s8;s1s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.261035 0.000000 7.316009 4.717701 0.000000 6.904266 5.567699 1.487718 0.000000 5.530589 6.096703 2.532145 1.546065 0.000000 4.383301 7.025664 3.113607 2.576369 1.544775 0.000000 7.877555 3.262780 1.480968 2.467097 3.195219 4.019045 0.000000 8.447144 5.251413 1.491335 2.495047 3.823194 4.225836 2.458906 0.000000 2.964559 7.832781 4.511245 3.955538 2.570369 1.550332 5.151171 5.723872 0.000000 8.063640 2.955150 2.519443 3.785455 4.268441 4.703245 1.528915 3.183779 5.664858 0.000000 8.227226 6.720340 2.532909 3.164856 4.284044 4.219030 3.811492 1.539626 5.727956 4.351070 0.000000 2.040680 8.923780 5.460749 5.112558 3.919334 2.536813 6.217070 6.487213 1.528983 6.492932 6.192632 0.000000 9.085234 1.979406 3.839163 5.021792 5.466983 6.002822 2.585068 4.373434 6.825188 1.415838 5.625099 7.672142 0.000000 7.476901 4.261851 2.868773 4.198805 4.513922 4.465694 2.560601 3.384368 5.366255 1.419369 4.095097 5.878841 2.413888 0.000000 9.553275 2.907333 4.989211 6.253492 6.593724 6.908614 3.891026 5.413320 7.603568 2.480313 6.490830 8.257956 1.409827 2.818120 0.000000 8.014685 4.777467 4.272444 5.601431 5.813444 5.602249 3.868229 4.635744 6.304858 2.471899 5.198939 6.597998 2.798966 1.410387 2.444026 0.000000 9.055598 4.240415 5.160396 6.494313 6.739268 6.734141 4.392159 5.518380 7.371452 2.863575 6.304842 7.773517 2.433944 2.445092 1.413550 1.413081 0.000000 7.083715 6.525557 2.109007 1.105558 2.166257 2.766053 3.381433 2.542830 4.229424 4.609976 2.707513 5.203186 5.905353 4.831294 7.088337 6.206740 7.214017 0.000000 7.716609 5.317878 2.161104 1.118635 2.189011 3.528401 2.641984 2.971842 4.754024 4.143771 3.889893 6.039350 5.182994 4.860702 6.523198 6.263303 6.982569 1.781272 0.000000 5.574182 5.410896 2.781032 2.189168 1.108861 2.178236 2.907354 4.239223 2.764519 3.842823 4.954725 4.188778 4.871069 4.241271 5.976665 5.464259 6.228153 3.089242 2.571915 0.000000 5.651747 6.827875 3.462917 2.167961 1.109269 2.186359 4.093610 4.630915 2.834261 5.283717 5.024516 4.241146 6.416692 5.613890 7.592364 6.914924 7.807910 2.525431 2.428736 1.774651 0.000000 4.684693 7.835955 3.508863 2.827452 2.178998 1.110200 4.678392 4.313102 2.189843 5.447396 3.962874 2.771774 6.810378 5.143972 7.731950 6.289995 7.503420 2.561515 3.790241 3.092526 2.514675 0.000000 4.700069 6.586543 2.724643 2.763419 2.165281 1.107152 3.605014 3.758729 2.196909 3.989887 3.735600 2.782088 5.319034 3.515581 6.099792 4.585159 5.788389 3.027262 3.819118 2.544286 3.087409 1.779332 0.000000 8.927262 2.860661 2.157656 2.956234 3.948526 4.954158 1.116840 2.629493 6.134997 2.167871 4.149305 7.259049 2.775608 3.383133 4.150523 4.579039 4.887888 3.776978 2.746974 3.710606 4.686708 5.514270 4.629476 0.000000 7.407968 3.325139 2.113954 2.509747 2.772392 3.799471 1.107273 3.384369 4.698042 2.148642 4.635168 5.921679 2.960250 3.162187 4.258417 4.397173 4.842161 3.588263 2.538791 2.170017 3.563520 4.610582 3.596689 1.769543 0.000000 9.243442 5.355693 2.162485 2.717984 4.230812 4.903160 2.879965 1.119171 6.412470 3.854045 2.190281 7.300054 4.870221 4.332695 6.016736 5.581188 6.317006 2.676653 2.792034 4.673657 4.847770 4.919488 4.626543 2.633999 3.721846 0.000000 8.981260 4.784685 2.102063 3.408552 4.616894 4.952337 2.516132 1.105729 6.371569 2.735822 2.162686 7.059961 3.752528 2.897429 4.644627 3.971056 4.731010 3.614274 3.827047 4.840765 5.517716 5.161004 4.301543 2.597037 3.597822 1.782519 0.000000 3.099980 8.419674 5.118585 4.269346 2.812352 2.191053 5.767746 6.328609 1.106821 6.471253 6.341921 2.167677 7.609570 6.322940 8.480888 7.329521 8.353777 4.466552 4.902213 3.086072 2.623983 2.545625 3.110362 6.656363 5.211239 6.877343 7.083472 0.000000 3.108843 7.277757 4.621059 4.232163 2.805215 2.187367 4.942877 5.969121 1.106579 5.307399 6.205220 2.167093 6.314800 5.089209 7.028553 5.932376 6.856810 4.753001 4.930859 2.540843 3.180508 3.103788 2.549046 5.950705 4.346094 6.676473 6.488511 1.778788 0.000000 7.909347 7.368049 2.856308 2.936341 3.972934 3.889833 4.285137 2.210058 5.395486 5.068706 1.104873 5.881410 6.397204 4.878326 7.354743 6.058782 7.204875 2.140392 3.661820 4.833891 4.520075 3.395044 3.676276 4.638760 4.926284 2.572669 3.102888 5.856134 6.026041 0.000000 7.614120 6.910355 2.782972 3.567670 4.368284 3.956497 4.006954 2.184374 5.350317 4.236984 1.104498 5.597924 5.545272 3.632109 6.237067 4.591022 5.828370 3.237762 4.475876 4.971273 5.221601 3.758253 3.262839 4.572164 4.791365 3.109440 2.512232 6.100405 5.809610 1.787053 0.000000 9.243450 7.241532 3.478499 4.147885 5.357617 5.310830 4.605153 2.183070 6.812178 5.039211 1.105588 7.205440 6.190848 4.782479 6.976858 5.743408 6.776743 3.631034 4.732494 6.021894 6.053366 4.987056 4.812457 4.759809 5.523016 2.514263 2.489108 7.416321 7.303027 1.782209 1.793232 0.000000 2.547468 9.639007 5.779155 5.325672 4.278637 2.842620 6.737521 6.634185 2.204372 7.119598 6.113027 1.101355 8.382872 6.475355 9.015454 7.247625 8.502112 5.184766 6.274475 4.786537 4.479526 2.625105 3.186566 7.730202 6.539121 7.401826 7.294881 2.539305 3.105847 5.659416 5.547875 7.061861 0.000000 2.548010 8.646177 5.345193 5.302516 4.277765 2.846493 6.041117 6.297828 2.203359 6.069736 5.982502 1.101224 7.213101 5.264663 7.646531 5.813516 7.017024 5.446221 6.302794 4.450356 4.833894 3.186400 2.642362 7.127981 5.865404 7.223016 6.720429 3.105164 2.531391 5.851086 5.236042 6.955110 1.808130 0.000000 6.810360 5.100810 2.424295 3.650282 3.929073 3.643062 2.706807 2.944430 4.652815 2.145954 3.334694 5.070228 3.394048 1.095590 3.913282 2.193993 3.449317 4.114962 4.499062 3.890342 5.033312 4.199783 2.626206 3.641715 3.301344 4.011035 2.734134 5.623793 4.571278 4.023129 2.733453 4.132035 5.554858 4.477826 0.000000 10.451362 2.977733 5.963276 7.183586 7.523592 7.919293 4.760805 6.359898 8.560239 3.463391 7.497676 9.246053 2.176328 3.911849 1.093824 3.440699 2.184596 8.053034 7.350315 6.838313 8.480206 8.770280 7.147359 4.862624 5.046132 6.866779 5.561171 9.407118 7.919783 8.370740 7.290405 7.933763 10.039549 8.641737 5.006846 0.000000 7.822559 5.872850 4.881134 6.160621 6.283319 5.806652 4.734980 5.159420 6.420063 3.458192 5.423587 6.455367 3.894380 2.174835 3.438421 1.095449 2.179324 6.641326 6.945087 6.035273 7.385776 6.405746 4.727664 5.511872 5.261037 6.185281 4.545007 7.496928 6.124834 6.263228 4.635606 5.924210 7.050249 5.551462 2.532414 4.350353 0.000000 9.641356 5.079540 6.224485 7.562423 7.758703 7.657352 5.487331 6.525170 8.201371 3.958735 7.217575 8.476722 3.425986 3.442564 2.173351 2.186458 1.095187 8.257964 8.073663 7.234908 8.830739 8.420176 6.680675 5.962394 5.914672 7.336792 5.694439 9.212888 7.656888 8.144147 6.669921 7.625848 9.219475 7.643189 4.365778 2.511451 2.523083 0.000000 C14H21Br2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.9644999999998 AuxInfo=1/0/N:11,8,6,16,17,9,5,14,15,12,4,7,10,13,1,2,3/CRV:4.3,5.3,8.3,9.3,13.3,14.3/rA:38BrBrNCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s3;s6;s7;s8;s1s9;s2s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3624970 0.0867926 0.0815939 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= 10153 NPrTT= 49218 LenC2= 9405 LenP2D= 29922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 214 RedAO= T EigKep= 8.01D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -626.426556222030 -626.501964519037 -0.075408297007 -626.731498375435 -0.229533856398 -626.730358030867 0.001140344569 -626.742231730925 -0.011873700059 -626.743913743996 -0.001682013071 -626.743964372885 -0.000050628889 -626.743967910058 -0.000003537173 -626.743968525961 -0.000000615903 -626.743968623770 -0.000000097809 -626.743968630337 -0.000000006567 -626.743968630501 -0.000000000164 -626.743968630544 -0.000000000043 -626.743968630532 0.000000000012 -626.743968631 14 6.056397836992e+02 -3.686626161116e+03 1.332470526006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754533. IVT= 158938 IEndB= 158938 NGot= 402653184 MDV= 137867732 LenX= 137867732 LenY= 137821495 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652586 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606919. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 2.54D+02 6.26D+00. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 5.54D+01 1.46D+00. 114 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 1.66D-01 5.28D-02. 114 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 6.13D-05 7.33D-04. 55 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 6.09D-09 6.45D-06. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 6.12D-13 5.43D-08. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 4.28D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 519 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.398 -3.705 177.093 -18.904 -15.883 176.726 321.738 -13.238 289.600 -51.044 -37.531 318.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2895.100S Sat May 6 01:22:20 2017 -13.99730 -9.96381 -9.95029 -9.93348 -9.93110 -9.92614 -9.92472 -9.92191 -9.91827 -9.91531 -9.91173 -9.90725 -9.90123 -9.90026 -9.89035 -0.84762 -0.80038 -0.75459 -0.74751 -0.72233 -0.70752 -0.68591 -0.67243 -0.66296 -0.62136 -0.59718 -0.55628 -0.55517 -0.53846 -0.53350 -0.50767 -0.46653 -0.44483 -0.43659 -0.42918 -0.41862 -0.41000 -0.40412 -0.39273 -0.38589 -0.37974 -0.37759 -0.37340 -0.36123 -0.35121 -0.34392 -0.33390 -0.32565 -0.32269 -0.31696 -0.31353 -0.31064 -0.30324 -0.29522 -0.29235 -0.28744 -0.27824 -0.25622 -0.23525 -0.23479 -0.23202 -0.22022 -0.17269 -0.05044 -0.04991 -0.04878 -0.04758 0.03381 0.04101 0.04365 0.04593 0.04887 0.05449 0.07224 0.07711 0.08829 0.09298 0.09412 0.10562 0.10594 0.11900 0.12491 0.12749 0.12824 0.13292 0.13560 0.14303 0.14973 0.15305 0.15413 0.16483 0.17000 0.17268 0.17605 0.18129 0.18689 0.19095 0.19488 0.19768 0.20524 0.21925 0.22283 0.22857 0.23156 0.23188 0.24705 0.25480 0.25724 0.26761 0.28504 0.28535 0.28926 0.29779 0.29884 0.30472 0.31489 0.32291 0.33347 0.33565 0.34528 0.34993 0.35459 0.36113 0.36832 0.37569 0.37736 0.38141 0.38690 0.39695 0.40579 0.40655 0.41470 0.41796 0.43198 0.43779 0.44181 0.45101 0.45568 0.45970 0.46185 0.46934 0.47129 0.48054 0.48928 0.49222 0.50840 0.52055 0.53607 0.54179 0.55072 0.56842 0.60395 0.61125 0.64344 0.65497 0.67905 0.71615 0.74052 0.75283 0.77772 0.82660 0.84716 0.88148 0.90020 0.90472 0.91257 0.92833 0.94326 0.95132 0.96301 0.98869 1.00369 1.01154 1.02302 1.03379 1.05891 1.06126 1.07828 1.09374 1.10378 1.11376 1.12393 1.13534 1.13997 1.14179 1.17729 1.18005 1.20704 1.23096 1.24207 1.30164 1.33839 1.36308 1.43658 1.46483 1.48195 1.54758 6.50004 7.93738 22.29964 22.47494 22.52105 22.52167 22.56153 22.56710 22.60185 22.63238 22.63983 22.65291 22.66825 22.67343 22.69293 22.78112 31.54547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.051323 -0.021439 -0.141114 -0.369242 -0.386248 -0.343476 -0.493688 -0.327512 -0.306517 0.513432 -0.680964 -0.695047 -0.408670 -0.351405 -0.198632 -0.243390 -0.235919 0.196842 0.205070 0.198911 0.199404 0.185345 0.218322 0.233710 0.246176 0.194131 0.230033 0.220331 0.226862 0.207894 0.220846 0.215904 0.276732 0.278786 0.269815 0.249855 0.230536 0.235648 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 Br Br N C C C C C C C C C C C C C C -0.051323 -0.021439 -0.141114 0.032670 0.012066 0.060191 -0.013801 0.096652 0.140677 0.513432 -0.036319 -0.139529 -0.408670 -0.081590 0.051223 -0.012854 -0.000272 0.00000 5.61807376e-01 1.01702313e+00 5.52357674e-01 2.11397662e+02 -3.70467315e+00 1.77092502e+02 -1.89038031e+01 -1.58830049e+01 1.76725600e+02 -14.6973 -8.3900 -3.5702 -0.0006 -0.0005 -0.0003 7.0381 13.1635 30.2940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4676 12.2935 30.2609 43.1234 47.3655 63.1625 84.6734 98.3555 104.9048 123.9267 133.3924 158.5146 190.0095 219.8194 234.4365 271.4837 278.3096 282.1332 329.9194 344.2630 372.4801 387.3180 438.1504 491.8249 501.4961 529.4846 593.4033 608.2889 654.4474 700.8873 728.7314 747.6375 761.5299 778.3977 797.6860 804.6674 855.8261 873.3131 888.5730 925.6256 956.4468 986.4797 996.3134 1003.2817 1007.3758 1028.4127 1032.6149 1042.2609 1045.4938 1072.0800 1085.6398 1095.6422 1106.5870 1109.8333 1150.8453 1165.3694 1191.7654 1204.7707 1210.6633 1238.0923 1240.9758 1252.3589 1273.1476 1281.4573 1284.1752 1292.8360 1296.0904 1331.3520 1344.0411 1354.3996 1367.1725 1372.2308 1384.2040 1391.6719 1420.0947 1441.0752 1448.6435 1454.2105 1464.4200 1466.7989 1468.5043 1471.4207 1479.3941 1484.5263 1488.9555 1567.6755 1600.4129 2863.5773 2870.7555 2884.9776 2964.6145 2974.2957 2985.6278 2994.9105 3010.2934 3012.7562 3028.3897 3031.0750 3042.7967 3046.6583 3060.3580 3080.2621 3087.1178 3129.2691 3131.9235 3142.2566 3155.8878 3172.5589 9.0216 7.5918 2.7223 3.5790 2.9693 2.6993 3.7693 2.9600 3.4097 2.1524 3.6115 2.6093 4.0805 3.3067 1.7487 3.3654 2.7129 3.7559 2.6209 3.5034 2.4896 3.5355 3.1508 3.1435 3.3147 2.9268 5.2325 4.9222 6.5290 3.4420 1.4585 1.2887 1.2316 1.5655 1.5491 2.2650 1.5624 1.3721 1.7169 1.7635 1.4306 1.6453 4.6152 2.3985 1.5642 1.9934 2.0092 2.7463 1.6430 2.8802 2.3224 2.2141 1.6099 1.5737 2.1087 1.0707 1.9059 1.8199 1.3925 1.4014 1.4965 1.3054 1.2798 1.1731 1.0844 1.2363 1.2213 1.3879 1.8974 1.6416 1.3365 1.6297 2.0214 1.2508 2.0716 1.6215 1.1131 1.3547 1.0670 1.1229 1.0762 1.0673 1.0731 1.0953 1.0692 6.1799 6.9746 1.0718 1.0716 1.0702 1.0622 1.0603 1.0357 1.0601 1.0862 1.0949 1.0884 1.0959 1.0945 1.0563 1.1037 1.0982 1.1002 1.0857 1.1112 1.0901 1.0950 1.0992 0.0002 0.0007 0.0015 0.0039 0.0039 0.0063 0.0159 0.0169 0.0221 0.0195 0.0379 0.0386 0.0868 0.0941 0.0566 0.1461 0.1238 0.1761 0.1681 0.2446 0.2035 0.3125 0.3564 0.4480 0.4912 0.4834 1.0856 1.0731 1.6476 0.9962 0.4563 0.4244 0.4208 0.5589 0.5808 0.8641 0.6742 0.6166 0.7987 0.8902 0.7711 0.9434 2.6992 1.4224 0.9352 1.2422 1.2623 1.7577 1.0581 1.9504 1.6127 1.5660 1.1615 1.1420 1.6455 0.8567 1.5949 1.5563 1.2025 1.2656 1.3579 1.2063 1.2222 1.1350 1.0536 1.2174 1.2088 1.4494 2.0194 1.7743 1.4718 1.8080 2.2819 1.4273 2.4615 1.9840 1.3762 1.6879 1.3482 1.4235 1.3674 1.3615 1.3838 1.4221 1.3967 8.9484 10.5253 5.1782 5.2030 5.2479 5.5002 5.5266 5.4395 5.6023 5.7996 5.8552 5.8809 5.9323 5.9704 5.7769 6.0904 6.1394 6.1779 6.2639 6.4221 6.3418 6.4255 6.5184 0.1777 0.3592 0.7891 0.2384 0.3537 0.4866 1.0987 0.8931 0.6247 0.1388 0.0698 0.1118 1.2628 5.5582 0.1104 1.2591 3.3460 1.6511 3.1658 9.9390 4.3674 1.1508 8.1160 0.7992 0.3272 2.8610 3.2214 39.7901 26.5109 2.6683 6.9704 11.8866 75.9853 6.4522 7.5455 1.9577 2.0481 0.6665 0.2906 8.6316 0.2000 7.9483 72.0597 7.8392 13.2337 7.0051 16.3680 10.8335 2.2518 19.6300 11.3661 1.9286 11.0564 9.3403 34.9527 2.7023 9.0515 4.9090 21.1170 12.2520 23.2247 39.9076 3.5884 4.0095 3.9860 11.0730 13.5624 11.7286 10.4858 4.3014 12.4574 12.1919 3.3466 24.4946 20.7093 40.9599 5.5238 6.9835 2.3546 4.8487 1.6598 0.8263 11.1963 20.4699 13.6624 20.0499 4.8546 31.0698 116.8486 96.4899 10.0062 41.5438 27.2419 27.1911 10.7536 5.3810 15.0590 8.2984 43.6661 23.3717 71.1846 53.4580 48.6723 1.0394 19.3955 2.0189 17.5270 17.7655 35 35 7 6 6 6 6 6 6 6 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