Gaussian 09 GINC-KIMIK2028 CBGUSER 000103435 EM64L-G09RevD.01 29-Jul-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 326.10599999999977 0 1 AuxInfo=1/0/N:14,15,18,21,13,11,12,16,17,6,20,7,10,8,19,9,5,1,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.2,14.3,15.3,16.3,19.1,20.2/rA:39BrNN2N1CCCC3C3C2C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s3s5;s4s5;s8;s8;s9;s2;s2;s11;s12;s13;s1s16s17;s3;s18s20;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1029.inp" -scrdir="/scratch/" chk=000103435.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103435 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 79 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 19 7 14 15 9 20 10 6 8 9 10 7 22 23 24 25 11 12 13 16 26 17 27 18 28 29 30 31 32 33 34 19 35 19 36 21 37 21 38 39 1.89 1.4606 1.4631 1.463 1.328 1.3518 1.1611 1.5744 1.552 1.5483 1.4951 1.5395 1.097 1.0937 1.096 1.0962 1.3653 1.3655 1.3592 1.395 1.0849 1.3949 1.0813 1.3904 1.0825 1.0961 1.0953 1.0967 1.0959 1.0966 1.0949 1.3949 1.087 1.3948 1.0872 1.3905 1.0859 1.3855 1.085 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 9 6 6 6 8 8 9 5 5 5 7 7 22 2 2 2 6 6 24 5 5 11 3 3 5 8 8 16 8 8 17 9 9 18 2 2 2 29 29 30 2 2 2 32 32 33 11 11 19 12 12 19 13 13 21 1 1 16 3 3 21 18 18 20 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 15 20 8 9 10 9 10 10 7 22 23 22 23 23 6 24 25 24 25 25 11 12 12 5 13 13 16 26 26 17 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 19 36 36 21 37 37 16 17 17 21 38 38 20 39 39 110.522 110.5304 110.3836 114.2278 113.1185 108.4252 106.23 109.2972 106.3261 113.5065 115.2304 106.9704 108.2551 108.797 109.588 107.735 109.9567 109.5629 109.1187 111.3646 110.8639 105.8764 117.838 117.7237 124.4383 114.4879 128.2324 117.2797 117.7744 123.0869 119.1383 117.7818 125.8316 116.3864 115.8558 124.3577 119.7854 111.5213 114.4801 108.7991 109.1376 106.0406 106.3983 111.3238 109.0096 114.43 106.1169 108.8846 106.6477 120.0082 119.0746 120.9172 120.0032 119.1335 120.8633 119.7369 120.1391 120.124 120.0046 120.0013 119.9941 124.0333 115.179 120.7877 117.9139 121.0027 121.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 4 4 10 10 5 5 15 15 -1 -2 179.6587 estimate D2E/DX2|estimate D2E/DX2 179.2617 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 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 20 20 9 9 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 8 8 10 10 5 5 5 22 22 22 23 23 23 5 5 12 12 5 5 11 11 3 3 5 5 8 8 26 26 8 8 27 27 9 9 28 28 11 11 35 35 12 12 36 36 13 13 37 37 3 3 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 9 9 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 6 24 25 6 24 25 29 30 31 29 30 31 32 33 34 32 33 34 5 13 21 38 7 22 23 7 22 23 7 22 23 11 12 11 12 11 12 3 13 3 13 3 13 2 24 25 2 24 25 2 24 25 16 26 16 26 17 27 17 27 18 28 18 28 19 35 19 35 19 36 19 36 21 37 21 37 1 17 1 17 1 16 1 16 20 39 20 39 18 39 18 39 58.6165 -178.6758 -63.1794 -63.8842 58.8236 174.3199 48.7778 -75.7468 165.3933 171.3642 46.8396 -72.0202 -50.7608 -167.4834 73.2216 -173.3423 69.935 -49.3599 -179.9956 -0.0194 -0.0058 179.9958 -177.6443 -56.5659 59.2844 60.9587 -177.9628 -62.1125 -61.3738 59.7047 175.555 176.2141 -3.7814 -62.8818 117.1227 60.0005 -119.9951 -117.7998 62.2212 118.4804 -61.4986 -0.0147 -179.9937 179.8959 58.2569 -59.3536 59.8148 -61.8241 -179.4346 -57.7443 -179.3832 63.0063 -179.9847 0.2513 0.0105 -179.7535 179.9909 -0.1929 -0.0044 179.8119 0.0292 -179.5784 -179.9952 0.3972 -0.0161 -179.9434 179.7575 -0.1698 0.0038 179.9601 -179.8299 0.1264 -0.0136 -179.9167 179.6131 -0.29 179.9852 0.0162 -0.0889 179.942 -179.979 -0.0099 0.0655 -179.9654 -0.0074 -179.9696 179.8957 -0.0665 0.0182 179.9804 -179.9835 -0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13041 NPrTT= 65821 LenC2= 11932 LenP2D= 38454. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.04D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00239 0.00300 0.00567 0.00612 0.00858 0.00893 0.01484 0.01580 0.01762 0.02156 0.02157 0.02158 0.02160 0.02212 0.02239 0.02248 0.02263 0.02307 0.02345 0.02359 0.02391 0.02460 0.02496 0.02564 0.03444 0.03879 0.04758 0.05434 0.05807 0.06730 0.06928 0.06943 0.07136 0.07495 0.07539 0.07745 0.08483 0.09414 0.09612 0.12377 0.13118 0.14114 0.15541 0.15955 0.15978 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16033 0.16058 0.16283 0.18183 0.18461 0.19350 0.19519 0.20197 0.21483 0.21946 0.22011 0.22376 0.22530 0.24115 0.24501 0.24997 0.25099 0.25843 0.25979 0.26643 0.28044 0.29391 0.31591 0.32760 0.33734 0.34041 0.34056 0.34118 0.34131 0.34143 0.34184 0.34236 0.34368 0.34627 0.35112 0.35151 0.35267 0.35362 0.35382 0.35508 0.35637 0.35874 0.36424 0.36677 0.39037 0.42576 0.44194 0.44714 0.45182 0.46451 0.47252 0.48158 0.50212 0.51284 0.51485 0.54982 0.59939 1.25840 RFO step: Lambda=-7.99826226D-09. 1 2 0.00079997 0.00000036 0.00000023 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.70954 2.78820 2.77904 2.78135 2.57732 2.58031 2.25287 2.97001 2.93985 2.93100 2.81174 2.94646 2.09099 2.09161 2.09041 2.09009 2.68140 2.67200 2.67914 2.66311 2.07144 2.67429 2.06654 2.66576 2.06866 2.08882 2.11747 2.08996 2.08740 2.08986 2.11594 2.66705 2.06647 2.65955 2.06685 2.67373 2.06936 2.66849 2.07063 2.06790 2.01424 2.01353 1.98720 2.06191 1.96739 1.90327 1.88617 1.91038 1.87570 1.92054 1.98900 1.88867 1.88434 1.90747 1.90740 1.88418 2.00781 1.88762 1.88595 1.90371 1.91095 1.86232 2.07067 2.14354 2.06873 2.04733 2.13756 2.09778 2.11705 2.08872 2.07736 2.11192 2.10897 2.06225 2.07402 2.09996 2.10906 1.91274 1.99975 1.91057 1.88337 1.88270 1.87100 1.91166 1.91027 1.99853 1.88439 1.88271 1.87281 2.07486 2.10260 2.10572 2.07879 2.09977 2.10462 2.07853 2.09974 2.10488 2.08378 2.08439 2.11500 2.15054 2.01861 2.11403 2.06375 2.11860 2.10082 3.11421 3.07161 1.17928 -2.97127 -0.96148 -1.19644 0.93619 2.94598 0.83121 -1.28844 2.89276 -3.06479 1.09875 -1.00323 -0.82004 -2.88282 1.29709 3.07563 1.01285 -1.09042 3.10252 -0.00451 -0.00384 3.13700 -3.07775 -0.95213 1.08304 1.07999 -3.07757 -1.04241 -1.00746 1.11816 -3.12986 3.01806 -0.14768 -1.14370 1.97374 0.94167 -2.22408 -1.78808 1.31978 2.33548 -0.83985 0.27795 -2.89738 3.10643 0.98249 -1.04945 0.99123 -1.13272 3.11853 -1.06717 3.09207 1.06014 3.11568 -0.03713 -0.00281 3.12757 -3.11342 0.03842 0.00404 -3.12730 0.01017 -3.11324 -3.09588 0.06389 -0.00199 3.13573 -3.13244 0.00528 -0.00045 -3.13770 3.13115 -0.00609 -0.00746 -3.14028 3.11585 -0.01697 -3.14058 0.00572 0.00490 -3.13198 -3.14141 -0.00453 -0.00418 3.13271 -0.00024 -3.13615 3.13256 -0.00336 0.00618 -3.14103 -3.13462 0.00136 0.00000 0.00000 0.00001 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 0.00000 -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 0.00000 0.00001 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0.00037 0.00034 0.00031 0.00033 0.00031 0.00028 0.00030 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00011 -0.00015 -0.00005 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00004 0.00010 0.00008 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00005 0.00004 -0.00009 -0.00007 0.00000 0.00002 3.70955 2.78819 2.77904 2.78135 2.57731 2.58031 2.25287 2.96997 2.93988 2.93097 2.81174 2.94646 2.09098 2.09161 2.09041 2.09010 2.68140 2.67199 2.67913 2.66311 2.07144 2.67429 2.06654 2.66575 2.06867 2.08882 2.11747 2.08997 2.08740 2.08986 2.11593 2.66705 2.06647 2.65955 2.06685 2.67373 2.06936 2.66850 2.07063 2.06790 2.01426 2.01354 1.98721 2.06190 1.96743 1.90325 1.88617 1.91032 1.87570 1.92057 1.98891 1.88872 1.88433 1.90751 1.90740 1.88418 2.00784 1.88764 1.88594 1.90369 1.91091 1.86233 2.07065 2.14354 2.06874 2.04737 2.13757 2.09772 2.11704 2.08872 2.07738 2.11191 2.10897 2.06226 2.07402 2.09996 2.10906 1.91275 1.99975 1.91057 1.88337 1.88270 1.87100 1.91166 1.91027 1.99852 1.88438 1.88272 1.87281 2.07486 2.10260 2.10571 2.07878 2.09978 2.10462 2.07853 2.09974 2.10489 2.08377 2.08439 2.11501 2.15055 2.01861 2.11403 2.06376 2.11860 2.10082 3.11417 3.07154 1.17932 -2.97121 -0.96141 -1.19643 0.93622 2.94602 0.83119 -1.28846 2.89274 -3.06477 1.09877 -1.00322 -0.82001 -2.88279 1.29712 3.07563 1.01285 -1.09043 3.10252 -0.00445 -0.00380 3.13696 -3.07809 -0.95244 1.08275 1.07970 -3.07782 -1.04263 -1.00778 1.11788 -3.13011 3.01841 -0.14731 -1.14340 1.97407 0.94198 -2.22374 -1.78911 1.31869 2.33445 -0.84094 0.27692 -2.89847 3.10682 0.98284 -1.04907 0.99157 -1.13241 3.11886 -1.06686 3.09235 1.06044 3.11570 -0.03711 -0.00282 3.12756 -3.11344 0.03842 0.00405 -3.12728 0.01007 -3.11339 -3.09593 0.06380 -0.00199 3.13572 -3.13243 0.00527 -0.00045 -3.13770 3.13114 -0.00611 -0.00740 -3.14024 3.11595 -0.01689 -3.14057 0.00573 0.00492 -3.13197 -3.14142 -0.00453 -0.00419 3.13270 -0.00020 -3.13613 3.13261 -0.00332 0.00609 -3.14110 -3.13462 0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003722 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.142877e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 19 7 14 15 9 20 10 6 8 9 10 7 22 23 24 25 11 12 13 16 26 17 27 18 28 29 30 31 32 33 34 19 35 19 36 21 37 21 38 39 1.963 1.4755 1.4706 1.4718 1.3639 1.3654 1.1922 1.5717 1.5557 1.551 1.4879 1.5592 1.1065 1.1068 1.1062 1.106 1.4189 1.414 1.4177 1.4093 1.0962 1.4152 1.0936 1.4107 1.0947 1.1054 1.1205 1.106 1.1046 1.1059 1.1197 1.4113 1.0935 1.4074 1.0937 1.4149 1.0951 1.4121 1.0957 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 9 6 6 6 8 8 9 5 5 5 7 7 22 2 2 2 6 6 24 5 5 11 3 3 5 8 8 16 8 8 17 9 9 18 2 2 2 29 29 30 2 2 2 32 32 33 11 11 19 12 12 19 13 13 21 1 1 16 3 3 21 18 18 20 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 15 20 8 9 10 9 10 10 7 22 23 22 23 23 6 24 25 24 25 25 11 12 12 5 13 13 16 26 26 17 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 19 36 36 21 37 37 16 17 17 21 38 38 20 39 39 115.4077 115.367 113.8583 118.1387 112.7233 109.0494 108.0697 109.4564 107.4695 110.039 113.9612 108.2129 107.9645 109.2898 109.2862 107.9556 115.0388 108.1529 108.0569 109.0743 109.4891 106.7031 118.6407 122.8159 118.5294 117.3034 122.4732 120.1938 121.298 119.6749 119.0241 121.0042 120.8349 118.1584 118.8328 120.3188 120.8401 109.5922 114.5773 109.4673 107.9089 107.8708 107.2004 109.5298 109.4502 114.5073 107.9674 107.8715 107.3041 118.8809 120.4699 120.6488 119.1058 120.3081 120.5857 119.0912 120.306 120.6008 119.3918 119.4268 121.1808 123.2171 115.6579 121.125 118.2443 121.3866 120.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 4 10 5 15 -1 178.4308 -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 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 20 20 9 9 8 8 8 9 9 9 10 10 10 6 6 9 9 10 10 6 6 8 8 10 10 5 5 5 22 22 22 23 23 23 5 5 12 12 5 5 11 11 3 3 5 5 8 8 26 26 8 8 27 27 9 9 28 28 11 11 35 35 12 12 36 36 13 13 37 37 3 3 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 9 9 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 6 24 25 6 24 25 29 30 31 29 30 31 32 33 34 32 33 34 5 13 21 38 7 22 23 7 22 23 7 22 23 11 12 11 12 11 12 3 13 3 13 3 13 2 24 25 2 24 25 2 24 25 16 26 16 26 17 27 17 27 18 28 18 28 19 35 19 35 19 36 19 36 21 37 21 37 1 17 1 17 1 16 1 16 20 39 20 39 18 39 18 67.5677 -170.2413 -55.0889 -68.5512 53.6398 168.7922 47.6246 -73.8222 165.743 -175.5993 62.9539 -57.481 -46.9849 -165.1737 74.3177 176.2209 58.0322 -62.4765 177.7613 -0.2583 -0.2199 179.7368 -176.3419 -54.5528 62.0534 61.879 -176.3318 -59.7256 -57.7231 64.066 -179.3278 172.9224 -8.4616 -65.5291 113.0869 53.9536 -127.4304 -102.4492 75.6178 133.8133 -48.1197 15.9252 -166.0078 177.9855 56.2923 -60.1289 56.7932 -64.9 178.6788 -61.1444 177.1624 60.7413 178.5152 -2.1272 -0.161 179.1966 -178.3859 2.2015 0.2316 -179.181 0.5829 -178.3753 -177.381 3.6607 -0.1138 179.6639 -179.4754 0.3023 -0.026 -179.7769 179.4019 -0.3491 -0.4273 -179.9247 178.5253 -0.9721 -179.9419 0.3279 0.2808 -179.4494 -179.9895 -0.2594 -0.2393 179.4909 -0.0135 -179.6883 179.4823 -0.1924 0.354 -179.9678 -179.6003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.10599999999977 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|39 H 1S|2S 1.21240 0.79259 0.96485 1.36469 1.34593 0.17690 0.52873 0.52187 0.01098 0.02493 0.02185 1.15940 0.83084 0.84017 0.71123 1.20432 0.90466 0.91000 0.40744 0.02419 0.01109 1.15976 0.83015 0.89313 0.75354 0.84957 0.94490 1.14684 0.20497 -0.06293 0.25021 1.16036 0.82964 0.94681 0.73420 0.83068 0.83217 1.08083 0.21206 0.20872 0.15053 1.17432 0.81362 0.71948 0.65159 0.88794 0.89692 0.82104 -0.08061 -0.04729 0.00686 1.17424 0.81404 0.71888 0.70080 0.88058 0.88262 0.91315 0.07792 0.17992 0.16740 1.17428 0.81407 0.72700 0.67497 0.84391 0.87534 0.93489 0.08772 0.13931 0.24804 1.17431 0.81376 0.75287 0.37797 0.88833 0.88967 0.85045 -0.13222 -0.10331 0.03374 1.17433 0.81376 0.76430 0.38160 0.79317 0.87826 0.92839 0.19918 -0.07458 0.07606 1.17460 0.81350 0.77752 0.35585 0.78875 0.79174 0.95058 0.23029 0.23634 0.13684 1.17429 0.81395 0.75280 0.53823 0.92772 0.88846 0.84320 0.00832 0.21257 0.21145 1.17428 0.81394 0.75066 0.53790 0.93562 0.88524 0.84309 0.05542 0.19991 0.21061 1.17425 0.81397 0.75224 0.48886 0.80674 0.92619 0.94287 0.20056 0.08549 0.10233 1.17424 0.81428 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-11.1175 19.1704 -8.0529 1.8809 6.9644 -1.7438 -119.9404 -83.7455 -34.5640 -72.7495 -45.6764 19.2173 -44.9513 -27.7951 -2.4341 -13.7936 -6898.3081 -2597.3827 -1439.2085 -46.1519 132.6147 17.3509 54.8239 145.6865 43.4475 -1514.2012 -1281.7091 -637.5989 -33.8388 41.2098 -20.1867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.10599999999977 AuxInfo=1/0/N:14,15,18,21,13,11,12,16,17,6,20,7,10,8,19,9,5,1,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.2,14.3,15.3,16.3,19.1,20.2/rA:39BrNN2N1CCCC3C3C2C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s3s5;s4s5;s8;s8;s9;s2;s2;s11;s12;s13;s1s16s17;s3;s18s20;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.591694 0.000000 8.054213 4.824824 0.000000 7.548085 4.971614 3.455479 0.000000 6.345683 3.956078 2.491268 2.678309 0.000000 7.141552 2.560348 3.418454 3.485768 1.571661 0.000000 8.671296 1.475453 3.420038 3.726384 2.625194 1.559201 0.000000 4.791143 5.161925 3.652928 3.456362 1.555703 2.603704 4.005327 0.000000 6.979309 4.460370 1.363858 3.560444 1.551020 2.543032 3.092003 2.536398 0.000000 6.935240 4.353518 2.716931 1.192169 1.487906 2.476824 2.998017 2.454351 2.490199 0.000000 4.243165 6.441077 3.965372 3.672103 2.559241 3.913781 5.172613 1.418936 3.123580 2.946325 0.000000 4.247936 5.351396 4.859536 4.589557 2.608394 2.947097 4.503736 1.413962 3.601598 3.625198 2.434983 0.000000 6.785775 5.080512 2.438524 4.922131 2.574384 3.242831 3.935014 2.999024 1.417738 3.804479 3.561593 3.687819 0.000000 9.792737 1.470604 5.415512 6.162468 4.605575 3.159211 2.490296 5.636954 4.873363 5.365058 6.983560 5.590799 5.090609 0.000000 9.723378 1.471826 5.880926 5.162842 4.584737 3.168687 2.490770 5.585353 5.456335 4.747741 6.868806 5.606197 6.175660 2.465745 0.000000 2.926540 7.621294 5.306184 4.898691 3.871984 5.066435 6.441755 2.465152 4.414865 4.282850 1.409257 2.826609 4.571313 8.064118 7.949701 0.000000 2.923828 6.721669 6.012095 5.628060 3.907374 4.359854 5.917427 2.462403 4.770063 4.782197 2.820820 1.415171 4.672274 6.886186 6.882623 2.455473 0.000000 7.784462 5.942176 2.831603 5.936530 3.862329 4.484807 4.866617 4.351135 2.434933 4.914278 4.693067 5.053661 1.410657 5.819872 7.190390 5.619947 5.927951 0.000000 1.963004 7.725020 6.181031 5.742045 4.382839 5.228149 6.738515 2.828139 5.082961 5.030524 2.428819 2.433312 5.031301 8.004975 7.939937 1.411340 1.407375 6.162339 0.000000 8.866760 5.689068 1.365444 4.742049 3.749673 4.562442 4.417585 4.769958 2.341167 4.075307 4.954019 5.910550 2.769018 6.074456 6.900333 6.183929 6.982477 2.426297 7.083444 0.000000 8.791902 6.222401 2.443565 5.867802 4.332427 5.043144 5.079447 5.100753 2.782304 5.030681 5.304587 6.041234 2.435704 6.287388 7.524564 6.364069 6.996736 1.414876 7.122740 1.412106 0.000000 6.945597 2.801233 4.353831 3.537393 2.186674 1.106503 2.189823 2.785129 3.493447 2.732191 4.101210 2.828804 4.204488 3.518255 2.855317 5.106857 4.148950 5.513188 5.109332 5.577180 6.109332 0.000000 7.016631 2.833559 3.833549 4.514001 2.183634 1.106833 2.190020 2.841060 2.748526 3.424370 4.207745 2.822901 2.930227 2.876455 3.587312 5.212807 4.168497 4.137753 5.178809 4.772247 4.941459 1.790123 0.000000 8.964504 2.101817 3.453999 3.019861 2.835057 2.186797 1.106198 4.264915 3.432946 2.616273 5.263329 4.953125 4.547857 3.410184 2.687319 6.581339 6.338051 5.461524 7.024131 4.548259 5.467769 2.546417 3.097293 0.000000 9.037105 2.100454 2.851087 4.157377 2.871418 2.192053 1.106027 4.329104 2.736701 3.372890 5.384339 4.959279 3.457188 2.696350 3.408054 6.695903 6.360021 4.126972 7.094817 3.595556 4.192464 3.101027 2.524914 1.774898 0.000000 5.091213 6.667021 3.488077 3.271992 2.738934 4.271025 5.284566 2.180599 3.013114 2.735033 1.096159 3.430711 3.677966 7.329639 7.174609 2.164842 3.916909 4.621154 3.419604 4.420525 4.947993 4.582739 4.712859 5.217120 5.379849 0.000000 5.081957 4.663141 5.142831 4.939668 2.841893 2.558280 4.072609 2.186388 3.868306 3.948461 3.436684 1.093565 3.908954 4.762757 4.855775 3.919843 2.158525 5.270054 3.413956 6.189696 6.292721 2.320041 2.225972 4.668243 4.618255 4.349806 0.000000 6.082550 5.234871 3.419746 5.363476 2.779635 3.245750 4.245847 2.745951 2.185231 4.191267 3.452404 3.027609 1.094687 5.086028 6.203641 4.232630 3.891054 2.184393 4.402019 3.863038 3.436532 4.048417 2.672793 4.974250 3.971760 3.880441 3.197254 0.000000 9.967089 2.115336 4.973620 6.344069 4.624734 3.404067 2.666839 5.731477 4.529188 5.479565 6.999074 5.823428 4.593021 1.105356 3.410041 8.120009 7.126224 5.095490 8.157992 5.414423 5.495505 4.050663 3.010859 3.640864 2.400609 7.262172 5.105554 4.712543 0.000000 9.059980 2.188372 5.704479 6.360861 4.511736 3.037214 2.942986 5.264117 4.910056 5.463865 6.658988 4.961173 4.947152 1.120518 2.830850 7.599045 6.155330 5.800440 7.366183 6.423159 6.501316 3.257733 2.471145 3.939963 3.275007 7.160272 4.028079 4.703728 1.799751 0.000000 10.766123 2.114215 6.423986 7.057336 5.676298 4.200121 3.416031 6.701335 5.957603 6.345785 8.060140 6.588469 6.164964 1.105962 2.704978 9.125164 7.847822 6.819695 9.015216 7.027207 7.236691 4.425458 3.946986 4.187502 3.626381 8.409637 5.699918 6.151841 1.787527 1.792105 0.000000 9.838757 2.115045 5.801598 4.559943 4.579299 3.409599 2.661626 5.633453 5.543461 4.388359 6.791085 5.837659 6.474209 3.408895 1.104605 7.913339 7.109142 7.508698 8.037088 6.897863 7.704511 3.018254 4.106001 2.384314 3.628842 6.981938 5.242825 6.609769 4.219221 3.844484 3.693207 0.000000 10.707179 2.115020 6.820099 6.198276 5.659900 4.208991 3.415325 6.659933 6.444477 5.830240 7.961994 6.605577 7.091190 2.709234 1.105907 9.026157 7.849267 8.025068 8.961003 7.752088 8.336165 3.920197 4.496434 3.618091 4.182640 8.274606 5.783115 7.108991 3.694084 3.166808 2.476079 1.787973 0.000000 8.981091 2.187974 6.199280 5.287048 4.492966 3.051832 2.945806 5.207680 5.553449 4.793379 6.530589 4.984533 6.171551 2.826123 1.119705 7.469328 6.154884 7.313353 7.292296 7.294424 7.828726 2.437688 3.350053 3.263692 3.945207 6.989502 4.152671 6.014174 3.844144 2.735770 3.153439 1.798059 1.792599 0.000000 3.031506 8.587720 5.848717 5.420513 4.737278 6.043054 7.346995 3.455229 5.129519 4.961779 2.178236 3.920122 5.294984 9.076618 8.929918 1.093529 3.446221 6.185017 2.182017 6.620446 6.810257 6.110769 6.236608 7.405592 7.546722 2.495656 5.013316 5.061518 9.089795 8.651960 10.147724 8.826489 10.018119 8.486357 0.000000 3.027428 7.133487 6.954012 6.556324 4.788361 4.971653 6.518847 3.451755 5.664675 5.713032 3.914538 2.182008 5.448455 7.154159 7.190475 3.446598 1.093729 6.674519 2.177937 7.902615 7.832485 4.651246 4.640738 7.019461 7.012849 5.010609 2.483271 4.549616 7.468352 6.298669 8.035092 7.516925 8.073194 6.347592 4.350166 0.000000 7.945663 6.654504 3.926644 6.966151 4.750068 5.259364 5.712212 5.034733 3.433812 5.908486 5.357576 5.525508 2.179021 6.320935 7.914113 6.093600 6.243384 1.095060 6.488499 3.428333 2.185969 6.252855 4.727388 6.407678 4.979351 5.399625 5.704618 2.524485 5.547261 6.195621 7.271341 8.335271 8.697283 7.975265 6.635670 6.877379 0.000000 9.767616 6.238589 2.088235 5.055602 4.579288 5.371524 5.008219 5.669690 3.311098 4.616170 5.759463 6.879034 3.863897 6.732069 7.428994 7.001862 7.958556 3.432757 7.995715 1.095731 2.189584 6.346837 5.695142 4.957726 4.169511 5.085225 7.167836 4.957365 6.061492 7.209312 7.612701 7.319055 8.233890 7.936716 7.347957 8.907446 4.355932 0.000000 9.649840 7.093965 3.422801 6.855024 5.425565 6.095720 6.030195 6.167443 3.875894 6.076666 6.297340 7.083333 3.439135 7.074994 8.447574 7.288977 7.985083 2.193640 8.062064 2.180349 1.094286 7.174257 5.950616 6.410931 5.071420 5.894537 7.330534 4.360512 6.191318 7.335703 7.957704 8.643638 9.201682 8.804507 7.655907 8.800041 2.542253 2.531727 0.000000 0.3542912 0.1183675 0.1035293 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= 243 243 244 244 244 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13041 NPrTT= 65821 LenC2= 11836 LenP2D= 37853. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.56D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -834.721992009342 -834.792830657365 -0.070838648024 -834.926291682825 -0.133461025460 -834.305812629502 0.620479053323 -834.960820218007 -0.655007588505 -835.027486938519 -0.066666720513 -835.029464017949 -0.001977079429 -835.029712131846 -0.000248113897 -835.029737640582 -0.000025508736 -835.029741322955 -0.000003682373 -835.029741631749 -0.000000308793 -835.029741639194 -0.000000007446 -835.029741639774 -0.000000000580 -835.029741639936 -0.000000000162 -835.029741639944 -0.000000000008 -835.029741640 15 8.233994390845e+02 -5.102803028126e+03 1.860309550227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883497. IVT= 204619 IEndB= 204619 NGot= 939524096 MDV= 470266972 LenX= 470266972 LenY= 470205522 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.22709064e-01 -5.40318124e-01 -2.33987488e+00 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 35 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025855623 0.003101945 -0.005657239 -0.000431349 0.000000629 0.000392162 -0.008448592 -0.020228749 0.009469154 -0.004666781 0.010680093 0.069177845 -0.007451116 0.010986917 0.005498664 0.012020210 -0.012155919 0.014299954 0.007548765 -0.009955316 0.002835087 -0.071741847 0.000342387 0.009344283 0.020403853 0.063054908 0.043649390 0.002294543 -0.019233304 -0.074920802 0.028537822 -0.015352283 0.007142857 0.024456783 0.019215289 -0.019491478 -0.001487317 -0.015009400 -0.036544686 -0.020796070 0.004722310 -0.009110586 -0.017924269 0.012293271 0.003441799 0.010538131 -0.013490249 0.008888523 0.008278458 0.012263442 -0.011219770 0.001115286 -0.004201381 -0.024094868 -0.010706078 0.000163036 0.001350973 -0.008501949 -0.014131003 0.022323259 -0.004068767 -0.012374984 -0.006392336 0.001782511 0.004306442 0.000621131 0.000819725 -0.001534166 -0.005264141 0.000798058 0.001666575 0.005905815 -0.002064002 -0.005676606 -0.003357340 -0.004710174 -0.002973120 0.003979259 -0.007737822 0.001342536 0.000891323 0.003863120 0.006882292 -0.000901830 0.000350369 -0.006159936 0.000724597 0.012400681 0.003095353 -0.004712720 -0.004208466 0.004876102 -0.003234697 0.000884486 -0.002895672 0.005034950 -0.003985475 0.005128027 -0.002887517 0.012759862 0.003878224 -0.003031971 0.005308363 -0.002067807 0.001144892 0.003939264 0.003298712 -0.002888078 0.000146369 -0.001885775 -0.006528551 -0.002862279 -0.005716460 0.004865182 -0.002309931 -0.006256359 -0.000742490 0.074920802 0.016825016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.062728666332 -835.062973733432 -0.000245067100 -835.062975284349 -0.000001550917 -835.062975893039 -0.000000608690 -835.062976187121 -0.000000294082 -835.062976211157 -0.000000024036 -835.062976213144 -0.000000001987 -835.062976213592 -0.000000000448 -835.062976213601 -0.000000000009 -835.062976213613 -0.000000000012 -835.062976214 10 8.218907083037e+02 -5.029795134421e+03 1.824778086502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=476883497. IVT= 204619 IEndB= 204619 NGot= 939524096 MDV= 470266972 LenX= 470266972 LenY= 470205522 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= 30628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.015499 -14.008020 -13.989087 -9.976630 -9.975229 -9.970094 -9.953260 -9.944897 -9.943089 -9.942783 -9.934863 -9.934439 -9.934058 -9.932945 -9.932503 -9.929004 -9.922065 -9.917799 -9.914029 -9.911009 -0.888029 -0.838044 -0.832587 -0.815264 -0.779570 -0.750556 -0.747989 -0.705434 -0.701533 -0.684922 -0.647003 -0.639120 -0.602511 -0.590432 -0.578592 -0.568632 -0.548587 -0.522088 -0.496257 -0.487041 -0.462943 -0.444692 -0.443094 -0.429199 -0.428298 -0.425616 -0.414054 -0.406171 -0.399130 -0.393609 -0.383369 -0.380764 -0.373122 -0.362146 -0.356277 -0.346674 -0.341198 -0.338675 -0.331587 -0.329031 -0.324138 -0.317562 -0.307139 -0.296658 -0.291947 -0.283680 -0.281257 -0.276080 -0.262176 -0.255279 -0.250293 -0.228856 -0.218188 -0.156929 -0.080066 -0.070626 -0.065681 -0.060205 -0.054162 -0.009436 -0.002288 0.038946 0.045608 0.050524 0.057786 0.065408 0.070817 0.077013 0.079147 0.090578 0.099898 0.105092 0.106582 0.112721 0.114062 0.119847 0.128840 0.129743 0.138298 0.145698 0.149874 0.155803 0.160866 0.161628 0.170645 0.178136 0.182285 0.184571 0.187701 0.196355 0.197268 0.205274 0.211519 0.220369 0.227077 0.233075 0.237773 0.244925 0.257362 0.258448 0.263123 0.272787 0.276006 0.281888 0.285268 0.297463 0.304790 0.309387 0.317139 0.324438 0.327088 0.327931 0.332465 0.334588 0.338855 0.345355 0.353424 0.358632 0.366275 0.367590 0.374617 0.376913 0.380689 0.383799 0.387960 0.389434 0.395156 0.401560 0.406488 0.411012 0.419947 0.424937 0.432094 0.440742 0.443915 0.457889 0.463079 0.465114 0.478452 0.490134 0.508144 0.514689 0.532161 0.535080 0.545631 0.552525 0.571346 0.572220 0.586964 0.597817 0.597885 0.604422 0.621274 0.641167 0.647876 0.654137 0.672087 0.681261 0.706273 0.724382 0.729246 0.749301 0.763344 0.792749 0.804698 0.834720 0.845751 0.848435 0.852646 0.866759 0.886683 0.899973 0.924325 0.927105 0.941837 0.945016 0.954392 0.979426 0.998322 1.002433 1.017468 1.021441 1.026836 1.042861 1.058126 1.085222 1.097319 1.112586 1.124367 1.147063 1.163348 1.178365 1.187919 1.209533 1.216662 1.280301 1.293847 1.313067 1.352358 1.373581 1.416008 1.422629 1.453593 1.470869 1.523439 1.565383 7.517160 22.288746 22.369609 22.480678 22.517695 22.526828 22.549455 22.554360 22.576749 22.590669 22.605896 22.623750 22.641010 22.677528 22.690035 22.725383 22.727348 22.765246 31.507121 31.521118 31.562838 22.044959 22.047601 22.049904 15.956852 15.957246 15.954465 15.955402 15.954560 15.947586 15.955745 15.953769 15.954515 15.955292 15.954491 15.954165 15.953955 15.957917 15.956023 15.958036 15.958052 1.803729 1.800267 2.013384 1.503139 1.336646 1.479212 1.304027 1.597118 1.638813 1.457780 1.580147 1.422995 1.418226 1.536273 1.579743 1.516124 1.499181 1.394248 1.159303 1.116055 1.274273 1.323646 1.291085 1.281533 1.180649 1.271186 1.275663 1.183208 1.202626 1.197411 1.140281 1.216936 1.334717 1.172046 0.992693 1.311819 1.218750 1.133378 1.319400 1.381733 1.191037 1.350635 1.241100 1.494114 1.556291 1.519964 1.179862 1.319918 0.758754 1.198663 1.162441 1.175259 1.838961 1.718376 1.595628 1.450667 1.441019 1.499156 1.432427 1.805725 1.866122 0.306339 0.436663 0.511306 1.644758 1.480347 1.090001 1.315044 1.137434 1.410695 1.317307 1.227080 1.316260 1.253697 1.284584 1.342681 1.358427 1.225700 1.266337 1.261791 1.186814 1.326245 1.338403 1.310769 1.323818 1.514267 1.431549 1.326842 1.143422 1.295862 1.089823 1.144633 1.330603 1.343159 1.281264 1.326165 1.484272 1.403701 1.786492 1.476399 1.701889 1.394108 1.554919 1.360221 1.368992 1.347745 1.364441 1.415778 1.201477 1.576630 1.474067 1.548294 1.565458 1.728058 1.687412 1.654987 1.646731 1.786579 1.643255 1.873786 1.836235 2.236804 2.131499 2.144740 2.088195 1.950166 2.018959 1.725728 1.814876 1.719388 2.038357 1.909844 2.073151 1.791576 1.602801 1.494774 1.962631 1.637005 2.325087 1.940564 1.897595 1.812514 2.032590 1.969649 2.074872 2.065224 2.501449 2.564205 2.407248 2.977080 2.191590 2.166479 2.381341 2.278619 2.069021 2.039334 2.161134 2.254081 2.160433 2.185125 2.352996 1.934796 2.327204 2.368802 2.778705 3.401580 2.850106 2.546083 2.794788 2.829987 2.835526 2.699497 2.737239 2.862051 2.940438 2.877237 2.943187 2.977896 2.981759 3.040481 2.894192 2.743509 2.688098 2.666367 2.769126 2.946335 2.828945 2.664712 2.603718 2.707702 2.825896 2.625318 2.649985 2.633195 2.602723 2.745316 3.061073 2.983479 3.007719 3.008394 3.360905 3.642045 2.924630 3.474364 3.738711 3.665887 3.375482 57.404848 57.405075 57.407692 57.401209 57.392312 57.408518 57.399388 57.408268 57.396594 57.398307 57.400665 57.395771 57.401377 57.396605 57.391939 57.389335 57.383733 80.060060 80.070500 80.068983 8.218907083037D+02 PT7367.800S 2017-07-29T21:15:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.034285 -0.003327 0.029864 0.013983 0.156127 -0.509552 -0.519543 0.454424 0.065529 -0.256007 -0.370994 -0.406663 -0.293502 -0.670671 -0.661044 -0.188499 -0.197734 -0.221257 -0.274943 -0.404580 -0.176597 0.250909 0.234132 0.272195 0.245347 0.280111 0.273554 0.263174 0.235075 0.188293 0.240734 0.245096 0.235337 0.188918 0.252208 0.250846 0.246072 0.255584 0.243118 0.00000 -9.97009 -9.95326 -9.94490 -9.94309 -9.94278 -9.93486 -9.93444 -9.93406 -9.93295 -9.93250 -9.92900 -9.92206 -9.91780 -9.91403 -9.91101 -0.88803 -0.83804 -0.83259 -0.81526 -0.77957 -0.75056 -0.74799 -0.70543 -0.70153 -0.68492 -0.64700 -0.63912 -0.60251 -0.59043 -0.57859 -0.56863 -0.54859 -0.52209 -0.49626 -0.48704 -0.46294 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-0.22597 -0.19667 -2.20182 -1.51059 -0.10823 0.80876 1.24840 -0.04952 -0.25640 2.33746 0.87458 0.54596 -0.55826 0.00619 -0.03847 -0.05282 -0.09426 0.02086 -0.01512 0.00180 0.05174 -0.03238 0.00144 -0.01471 0.00114 -0.03380 -0.05642 -0.04167 0.05917 -0.01907 0.00022 -0.00169 -0.01682 0.02401 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 39 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|39 H 1S|2S 1.21437 0.78399 0.94641 1.36442 1.34774 0.18657 0.54537 0.53487 0.01059 0.02487 0.02328 1.15931 0.83106 0.82612 0.69908 1.18498 0.91400 0.93415 0.39734 0.05631 0.05756 1.15976 0.83022 0.88703 0.76987 0.86649 0.93601 1.12114 0.16661 -0.00805 0.27948 1.16044 0.82960 0.95272 0.75487 0.82487 0.82381 1.06039 0.22185 0.21855 0.15810 1.17432 0.81368 0.72230 0.63809 0.88522 0.89316 0.82905 -0.08529 -0.04918 -0.00844 1.17430 0.81405 0.72060 0.69933 0.87749 0.87281 0.90398 0.07525 0.15818 0.18085 1.17433 0.81411 0.72599 0.67525 0.82959 0.86781 0.93193 0.08318 0.13152 0.22941 1.17440 0.81385 0.74752 0.45870 0.87404 0.86046 0.84345 -0.13795 -0.06553 0.02396 1.17443 0.81385 0.76152 0.43386 0.80002 0.86044 0.88631 0.16803 -0.04998 0.08502 1.17463 0.81358 0.78102 0.36890 0.78061 0.78095 0.94227 0.23250 0.24296 0.12171 1.17438 0.81398 0.75344 0.56450 0.91430 0.85669 0.84462 0.01054 0.20513 0.21002 1.17437 0.81399 0.75032 0.57127 0.92167 0.85958 0.83832 0.06496 0.20749 0.20925 1.17436 0.81402 0.75343 0.52494 0.82670 0.89630 0.90098 0.20152 0.08651 0.11749 1.17429 0.81436 0.73350 0.68763 0.93079 0.94758 0.79746 0.21826 0.23271 0.08869 1.17429 0.81437 0.73363 0.68782 0.93187 0.81925 0.92550 0.21929 0.11013 0.20799 1.17439 0.81405 0.75463 0.53964 0.93075 0.85246 0.83280 0.03626 0.13472 0.12729 1.17438 0.81404 0.75324 0.53762 0.90711 0.86052 0.84834 -0.05095 0.15786 0.18641 1.17444 0.81412 0.75959 0.52517 0.79185 0.88223 0.92218 0.14263 0.03982 0.14525 1.17454 0.81399 0.74877 0.68027 0.76365 0.88814 0.86867 -0.01560 0.14524 0.16453 1.17443 0.81414 0.77064 0.50324 0.80955 0.85135 0.91896 0.20234 0.16363 0.17055 1.17440 0.81416 0.75679 0.51741 0.80860 0.90654 0.89556 0.16262 0.15060 -0.01726 0.51319 0.25061 0.51522 0.26295 0.51362 0.22913 0.51581 0.24516 0.51235 0.22725 0.51741 0.22286 0.51364 0.22867 0.51314 0.25979 0.51100 0.30635 0.51253 0.26264 0.51260 0.25145 0.51258 0.26442 0.51103 0.30494 0.51178 0.23478 0.51231 0.23606 0.51433 0.24365 0.51533 0.23504 0.51278 0.25127 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.017505 -0.059900 -0.008573 -0.005210 0.187095 -0.476824 -0.463119 0.407100 0.066510 -0.239128 -0.347606 -0.411227 -0.296262 -0.625266 -0.624141 -0.196999 -0.188564 -0.197280 -0.232204 -0.378832 -0.169413 0.236193 0.221828 0.257250 0.239027 0.260407 0.259725 0.257690 0.227073 0.182653 0.224833 0.235943 0.223004 0.184030 0.253447 0.251629 0.242023 0.249634 0.235948 0.00000 -2.98101976e-01 -5.09713134e-01 -2.26495072e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7577 -1.2956 -5.7569 5.9494 -145.3850 -116.9361 -143.5768 0.9910 6.6963 -1.4175 -10.0857 18.3632 -8.2775 0.9910 6.6963 -1.4175 -171.6840 -75.6945 -25.9851 -87.6093 -35.7681 16.8896 -45.5260 -26.3038 -5.5882 -13.1352 -7593.5765 -2655.4514 -1433.8689 -10.0015 179.4345 99.9198 38.8768 139.8853 6.4448 -1592.5111 -1402.5675 -636.8156 -72.3121 42.0969 3.3067 0 -835.0629762 4.323E-9 5.276E-6 -7.4984463,13.6525887,-6.1541423,0.7367798,4.9785341,-1.0538538 C01 [X(C17H18Br1N3)] -0.298102 -0.5097131 -2.2649507 @ 0.000003205 -0.000000796 0.000004419 0.000001725 -0.000005656 0.000004532 -0.000011149 -0.000012664 -0.000002547 -0.000000828 -0.000007651 -0.000002137 -0.000002076 -0.000009429 -0.000002427 0.000002356 -0.000001442 0.000003378 -0.000002632 0.000001770 0.000002021 0.000005651 0.000002223 -0.000004005 0.000013508 -0.000000219 -0.000004966 -0.000002843 -0.000002241 0.000004980 0.000003001 -0.000006730 0.000000165 -0.000006779 -0.000001664 0.000006802 -0.000000841 0.000004576 0.000001170 0.000000892 0.000005828 -0.000005693 0.000002360 0.000005593 0.000005820 -0.000002316 -0.000006075 0.000004147 0.000009235 0.000001803 0.000004252 -0.000002917 -0.000000156 -0.000005580 -0.000010271 0.000002738 0.000002412 -0.000006909 0.000016154 -0.000005725 0.000003911 0.000000419 -0.000018298 -0.000001317 -0.000001513 0.000004546 0.000006254 -0.000001153 -0.000000340 0.000000011 -0.000004747 0.000000302 0.000002227 -0.000001857 -0.000001562 -0.000003236 -0.000003686 -0.000001957 0.000000185 0.000001717 0.000005528 -0.000006426 0.000012018 -0.000007213 0.000001427 0.000005430 0.000000585 -0.000000267 0.000004601 0.000005388 0.000001837 0.000004162 0.000003616 -0.000000830 -0.000003232 0.000005533 0.000000470 -0.000000420 0.000007083 -0.000001122 -0.000001355 0.000006922 -0.000000264 -0.000002447 -0.000000182 0.000001086 0.000002288 0.000007192 0.000001448 0.000006748 -0.000008052 0.000000128 -0.000004150 -0.000009906 0.000002108 0.000001213 -0.000010202 326.10599999999977 AuxInfo=1/0/N:14,15,18,21,13,11,12,16,17,6,20,7,10,8,19,9,5,1,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.2,14.3,15.3,16.3,19.1,20.2/rA:39BrNN2N1CCCC3C3C2C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s3s5;s4s5;s8;s8;s9;s2;s2;s11;s12;s13;s1s16s17;s3;s18s20;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000103435 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18BrN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.10599999999977 0 1 AuxInfo=1/0/N:14,15,18,21,13,11,12,16,17,6,20,7,10,8,19,9,5,1,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.2,14.3,15.3,16.3,19.1,20.2/rA:39BrNN2N1CCCC3C3C2C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s3s5;s4s5;s8;s8;s9;s2;s2;s11;s12;s13;s1s16s17;s3;s18s20;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24649.inp" -scrdir="/scratch/" chk=000103435-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 000103435 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 79 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000036 0.038256 0.009630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.023329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.0633735113 247 571 247 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.10599999999977 AuxInfo=1/0/N:14,15,18,21,13,11,12,16,17,6,20,7,10,8,19,9,5,1,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.2,14.3,15.3,16.3,19.1,20.2/rA:39BrNN2N1CCCC3C3C2C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s3s5;s4s5;s8;s8;s9;s2;s2;s11;s12;s13;s1s16s17;s3;s18s20;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.591695 0.000000 8.054212 4.824824 0.000000 7.548084 4.971615 3.455479 0.000000 6.345684 3.956078 2.491268 2.678309 0.000000 7.141552 2.560349 3.418453 3.485768 1.571661 0.000000 8.671296 1.475454 3.420039 3.726384 2.625193 1.559200 0.000000 4.791143 5.161925 3.652927 3.456362 1.555703 2.603704 4.005326 0.000000 6.979309 4.460370 1.363857 3.560444 1.551020 2.543032 3.092003 2.536398 0.000000 6.935241 4.353519 2.716930 1.192169 1.487907 2.476824 2.998017 2.454351 2.490199 0.000000 4.243165 6.441077 3.965371 3.672102 2.559241 3.913780 5.172612 1.418936 3.123580 2.946325 0.000000 4.247936 5.351397 4.859535 4.589557 2.608394 2.947097 4.503735 1.413962 3.601598 3.625198 2.434984 0.000000 6.785775 5.080512 2.438523 4.922131 2.574384 3.242831 3.935014 2.999023 1.417737 3.804479 3.561593 3.687819 0.000000 9.792737 1.470603 5.415511 6.162468 4.605575 3.159211 2.490296 5.636954 4.873363 5.365058 6.983560 5.590799 5.090609 0.000000 9.723378 1.471826 5.880926 5.162842 4.584736 3.168688 2.490770 5.585353 5.456335 4.747741 6.868806 5.606198 6.175660 2.465746 0.000000 2.926540 7.621294 5.306184 4.898691 3.871984 5.066435 6.441755 2.465152 4.414865 4.282850 1.409257 2.826610 4.571313 8.064118 7.949701 0.000000 2.923828 6.721669 6.012094 5.628060 3.907374 4.359854 5.917427 2.462403 4.770063 4.782198 2.820820 1.415171 4.672274 6.886186 6.882623 2.455473 0.000000 7.784462 5.942176 2.831603 5.936530 3.862329 4.484807 4.866617 4.351134 2.434932 4.914278 4.693066 5.053661 1.410657 5.819872 7.190390 5.619947 5.927951 0.000000 1.963004 7.725020 6.181031 5.742045 4.382839 5.228149 6.738515 2.828140 5.082961 5.030525 2.428819 2.433313 5.031301 8.004975 7.939937 1.411340 1.407375 6.162338 0.000000 8.866760 5.689068 1.365444 4.742050 3.749674 4.562442 4.417586 4.769957 2.341168 4.075307 4.954019 5.910550 2.769018 6.074456 6.900334 6.183929 6.982478 2.426297 7.083445 0.000000 8.791902 6.222401 2.443566 5.867803 4.332427 5.043144 5.079447 5.100753 2.782304 5.030681 5.304587 6.041235 2.435704 6.287388 7.524564 6.364070 6.996737 1.414877 7.122740 1.412106 0.000000 6.945597 2.801234 4.353831 3.537393 2.186674 1.106504 2.189823 2.785130 3.493447 2.732191 4.101210 2.828804 4.204488 3.518255 2.855317 5.106857 4.148950 5.513188 5.109332 5.577181 6.109333 0.000000 7.016631 2.833558 3.833548 4.514000 2.183634 1.106833 2.190020 2.841060 2.748525 3.424370 4.207745 2.822902 2.930226 2.876454 3.587312 5.212807 4.168498 4.137752 5.178810 4.772246 4.941459 1.790123 0.000000 8.964504 2.101818 3.453998 3.019861 2.835056 2.186796 1.106198 4.264914 3.432946 2.616273 5.263329 4.953125 4.547857 3.410183 2.687319 6.581338 6.338051 5.461524 7.024131 4.548259 5.467769 2.546418 3.097292 0.000000 9.037105 2.100454 2.851087 4.157377 2.871418 2.192053 1.106028 4.329103 2.736701 3.372890 5.384338 4.959279 3.457187 2.696350 3.408055 6.695902 6.360020 4.126972 7.094816 3.595556 4.192464 3.101027 2.524913 1.774898 0.000000 5.091213 6.667022 3.488077 3.271992 2.738935 4.271025 5.284566 2.180599 3.013114 2.735033 1.096158 3.430711 3.677966 7.329639 7.174609 2.164842 3.916909 4.621154 3.419604 4.420525 4.947993 4.582739 4.712859 5.217120 5.379849 0.000000 5.081957 4.663142 5.142831 4.939668 2.841894 2.558280 4.072609 2.186389 3.868307 3.948461 3.436684 1.093565 3.908955 4.762757 4.855776 3.919843 2.158525 5.270055 3.413956 6.189697 6.292722 2.320040 2.225973 4.668243 4.618255 4.349806 0.000000 6.082550 5.234871 3.419745 5.363476 2.779635 3.245750 4.245847 2.745951 2.185230 4.191267 3.452404 3.027609 1.094687 5.086027 6.203641 4.232630 3.891054 2.184392 4.402020 3.863038 3.436532 4.048417 2.672793 4.974250 3.971760 3.880441 3.197255 0.000000 9.967089 2.115336 4.973620 6.344069 4.624734 3.404067 2.666839 5.731477 4.529188 5.479565 6.999074 5.823428 4.593021 1.105355 3.410041 8.120009 7.126224 5.095490 8.157992 5.414423 5.495505 4.050663 3.010859 3.640863 2.400608 7.262172 5.105554 4.712543 0.000000 9.059980 2.188372 5.704479 6.360861 4.511736 3.037214 2.942986 5.264116 4.910056 5.463865 6.658987 4.961172 4.947151 1.120518 2.830850 7.599044 6.155329 5.800440 7.366183 6.423159 6.501316 3.257732 2.471144 3.939962 3.275006 7.160272 4.028078 4.703727 1.799751 0.000000 10.766123 2.114215 6.423986 7.057336 5.676298 4.200122 3.416031 6.701335 5.957603 6.345785 8.060140 6.588469 6.164963 1.105962 2.704979 9.125164 7.847822 6.819694 9.015216 7.027207 7.236690 4.425457 3.946986 4.187502 3.626381 8.409638 5.699919 6.151841 1.787527 1.792106 0.000000 9.838757 2.115045 5.801597 4.559943 4.579298 3.409598 2.661625 5.633453 5.543460 4.388359 6.791084 5.837659 6.474208 3.408895 1.104605 7.913339 7.109141 7.508697 8.037087 6.897863 7.704511 3.018254 4.106001 2.384314 3.628842 6.981937 5.242824 6.609769 4.219221 3.844483 3.693207 0.000000 10.707179 2.115021 6.820099 6.198276 5.659900 4.208992 3.415325 6.659934 6.444478 5.830240 7.961995 6.605577 7.091190 2.709235 1.105907 9.026157 7.849268 8.025068 8.961004 7.752088 8.336165 3.920198 4.496435 3.618091 4.182641 8.274606 5.783115 7.108991 3.694084 3.166808 2.476079 1.787973 0.000000 8.981092 2.187974 6.199279 5.287048 4.492966 3.051832 2.945805 5.207680 5.553448 4.793380 6.530589 4.984533 6.171551 2.826123 1.119705 7.469328 6.154884 7.313352 7.292296 7.294423 7.828726 2.437688 3.350053 3.263691 3.945206 6.989502 4.152671 6.014174 3.844143 2.735769 3.153439 1.798059 1.792599 0.000000 3.031506 8.587721 5.848717 5.420513 4.737279 6.043054 7.346995 3.455230 5.129519 4.961779 2.178236 3.920123 5.294985 9.076618 8.929918 1.093529 3.446221 6.185017 2.182017 6.620446 6.810257 6.110769 6.236608 7.405592 7.546722 2.495656 5.013316 5.061519 9.089795 8.651960 10.147724 8.826489 10.018119 8.486357 0.000000 3.027428 7.133487 6.954011 6.556323 4.788361 4.971653 6.518846 3.451755 5.664674 5.713032 3.914538 2.182007 5.448455 7.154159 7.190475 3.446598 1.093729 6.674519 2.177937 7.902615 7.832485 4.651245 4.640738 7.019460 7.012849 5.010608 2.483271 4.549616 7.468352 6.298668 8.035092 7.516924 8.073194 6.347592 4.350166 0.000000 7.945664 6.654504 3.926644 6.966151 4.750069 5.259364 5.712213 5.034733 3.433812 5.908486 5.357577 5.525508 2.179021 6.320935 7.914114 6.093601 6.243385 1.095060 6.488499 3.428334 2.185969 6.252856 4.727388 6.407678 4.979350 5.399625 5.704619 2.524485 5.547261 6.195621 7.271341 8.335271 8.697283 7.975265 6.635670 6.877379 0.000000 9.767616 6.238589 2.088235 5.055601 4.579287 5.371523 5.008219 5.669689 3.311097 4.616169 5.759463 6.879034 3.863896 6.732068 7.428994 7.001862 7.958555 3.432758 7.995715 1.095730 2.189584 6.346837 5.695141 4.957725 4.169510 5.085225 7.167836 4.957364 6.061491 7.209311 7.612700 7.319055 8.233890 7.936715 7.347957 8.907446 4.355932 0.000000 9.649840 7.093965 3.422801 6.855024 5.425565 6.095719 6.030195 6.167442 3.875894 6.076666 6.297340 7.083332 3.439135 7.074993 8.447574 7.288977 7.985083 2.193641 8.062064 2.180348 1.094285 7.174257 5.950615 6.410930 5.071419 5.894537 7.330535 4.360512 6.191317 7.335703 7.957703 8.643637 9.201682 8.804506 7.655907 8.800041 2.542252 2.531727 0.000000 C17H18BrN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.10599999999977 AuxInfo=1/0/N:14,15,18,21,13,11,12,16,17,6,20,7,10,8,19,9,5,1,4,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.2,14.3,15.3,16.3,19.1,20.2/rA:39BrNN2N1CCCC3C3C2C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s3s5;s4s5;s8;s8;s9;s2;s2;s11;s12;s13;s1s16s17;s3;s18s20;s6;s6;s7;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3542912 0.1183675 0.1035293 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= 13041 NPrTT= 65821 LenC2= 11836 LenP2D= 37853. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 247 RedAO= T EigKep= 6.56D-04 NBF= 247 NBsUse= 247 1.00D-06 EigRej= -1.00D+00 NBFU= 247 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= 239 240 240 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -834.783502325657 -834.881332611943 -0.097830286286 -834.921493690236 -0.040161078292 -834.416119943741 0.505373746495 -835.012618594705 -0.596498650964 -835.062089854767 -0.049471260062 -835.062772241548 -0.000682386782 -835.062932235747 -0.000159994199 -835.062973563934 -0.000041328187 -835.062976376463 -0.000002812530 -835.062976443779 -0.000000067315 -835.062976463288 -0.000000019510 -835.062976464593 -0.000000001305 -835.062976464895 -0.000000000301 -835.062976464936 -0.000000000042 -835.062976464927 0.000000000009 -835.062976465 16 8.218907042849e+02 -5.029795055294e+03 1.824778001033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 205027 IEndB= 205027 NGot= 402653184 MDV= 402526054 LenX= 402526054 LenY= 402464604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652543 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.82D+02 7.34D+00. AX will form 120 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.46D+02 2.16D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.96D-01 1.26D-01. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.00D-04 2.50D-03. 78 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 8.08D-08 5.60D-05. 12 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.89D-12 2.90D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.22D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.233 17.233 196.858 14.624 6.158 177.461 411.704 40.444 341.066 51.765 30.579 367.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5907.100S 2017-07-29T21:41:10.000+02:00 -14.01551 -14.00802 -13.98908 -9.97663 -9.97523 -9.97010 -9.95327 -9.94490 -9.94309 -9.94278 -9.93486 -9.93444 -9.93406 -9.93294 -9.93250 -9.92900 -9.92206 -9.91780 -9.91403 -9.91101 -0.88804 -0.83804 -0.83259 -0.81526 -0.77957 -0.75055 -0.74799 -0.70544 -0.70153 -0.68492 -0.64700 -0.63912 -0.60251 -0.59043 -0.57859 -0.56863 -0.54859 -0.52209 -0.49626 -0.48704 -0.46295 -0.44469 -0.44310 -0.42920 -0.42830 -0.42562 -0.41405 -0.40617 -0.39913 -0.39361 -0.38337 -0.38076 -0.37312 -0.36215 -0.35628 -0.34667 -0.34120 -0.33867 -0.33159 -0.32903 -0.32414 -0.31756 -0.30714 -0.29666 -0.29195 -0.28368 -0.28126 -0.27608 -0.26218 -0.25528 -0.25029 -0.22886 -0.21819 -0.15693 -0.08007 -0.07063 -0.06568 -0.06021 -0.05416 -0.00944 -0.00229 0.03895 0.04561 0.05052 0.05779 0.06541 0.07082 0.07701 0.07915 0.09057 0.09990 0.10509 0.10658 0.11272 0.11406 0.11984 0.12884 0.12974 0.13830 0.14570 0.14988 0.15580 0.16087 0.16163 0.17063 0.17813 0.18228 0.18457 0.18770 0.19636 0.19726 0.20528 0.21151 0.22037 0.22708 0.23307 0.23777 0.24492 0.25736 0.25844 0.26313 0.27278 0.27600 0.28188 0.28527 0.29745 0.30479 0.30938 0.31714 0.32444 0.32709 0.32794 0.33246 0.33458 0.33882 0.34535 0.35343 0.35861 0.36628 0.36759 0.37461 0.37691 0.38068 0.38379 0.38796 0.38943 0.39516 0.40155 0.40648 0.41101 0.41996 0.42494 0.43209 0.44073 0.44391 0.45790 0.46308 0.46511 0.47843 0.49014 0.50813 0.51471 0.53216 0.53509 0.54563 0.55251 0.57135 0.57222 0.58697 0.59782 0.59787 0.60442 0.62127 0.64116 0.64788 0.65416 0.67211 0.68127 0.70627 0.72439 0.72926 0.74929 0.76335 0.79275 0.80470 0.83472 0.84575 0.84844 0.85264 0.86676 0.88668 0.89998 0.92433 0.92710 0.94184 0.94501 0.95439 0.97943 0.99832 1.00243 1.01747 1.02143 1.02684 1.04286 1.05813 1.08522 1.09732 1.11258 1.12437 1.14707 1.16335 1.17836 1.18791 1.20953 1.21666 1.28030 1.29385 1.31307 1.35235 1.37359 1.41602 1.42264 1.45360 1.47087 1.52341 1.56537 7.51716 22.28874 22.36961 22.48068 22.51769 22.52683 22.54945 22.55436 22.57675 22.59067 22.60589 22.62375 22.64101 22.67753 22.69003 22.72538 22.72734 22.76524 31.50712 31.52112 31.56283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.017501 -0.059890 -0.008462 -0.005248 0.187218 -0.476926 -0.463067 0.406905 0.066300 -0.239067 -0.347495 -0.411209 -0.296177 -0.625325 -0.624081 -0.197043 -0.188573 -0.197254 -0.232192 -0.378940 -0.169373 0.236224 0.221836 0.257226 0.239051 0.260405 0.259749 0.257680 0.227083 0.182655 0.224841 0.235919 0.222991 0.184011 0.253470 0.251634 0.242021 0.249652 0.235946 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 Br N N N C C C C C C C C C C C C C C C C C 0.017501 -0.059890 -0.008462 -0.005248 0.187218 -0.018865 0.033210 0.406905 0.066300 -0.239067 -0.087089 -0.151460 -0.038497 0.009255 0.018840 0.056427 0.063061 0.044767 -0.232192 -0.129287 0.066573 0.00000 1.83012580e-01 4.77348305e-01 -2.28417596e+00 2.61232814e+02 1.72328787e+01 1.96858026e+02 1.46239282e+01 6.15831998e+00 1.77461369e+02 -4.4946 -1.7767 -0.0004 -0.0004 -0.0002 9.8289 26.5672 27.8163 32.4062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5495 27.7770 32.2278 42.2036 50.3833 55.2669 90.3128 113.7002 118.1888 138.6590 154.8165 185.8690 192.8315 210.5724 232.9083 236.7910 249.1216 294.8595 318.6278 342.0201 346.4873 398.6901 404.2764 405.4100 410.8011 420.9419 455.0575 472.0270 505.3458 536.8747 611.6203 623.2940 643.0646 671.1513 712.0979 722.3605 753.4885 776.7458 795.0488 804.2762 826.1916 835.7229 883.3484 906.8814 924.2147 960.4484 961.1424 965.7118 975.9838 994.2325 1005.5124 1020.2807 1030.7546 1043.0998 1045.4974 1050.9607 1065.3405 1073.0240 1090.8850 1095.4587 1122.3232 1138.0269 1155.7339 1167.4451 1181.7388 1197.1428 1221.7891 1274.6540 1281.2139 1287.2908 1294.8734 1301.9222 1314.5270 1340.8415 1361.8071 1363.6634 1389.9742 1409.0799 1421.7347 1434.2809 1448.2826 1451.8315 1455.7680 1463.0489 1471.7403 1475.3667 1482.8315 1497.2529 1562.9739 1577.9007 1578.5176 1593.9911 2192.9387 2841.4445 2855.2866 2984.9682 2993.4745 3005.3191 3009.5999 3040.6416 3063.8102 3068.5213 3074.6572 3134.6364 3137.4726 3141.2146 3152.7250 3155.9669 3170.5040 3173.9639 3174.2851 3.3184 3.7651 5.5434 4.7012 4.0436 4.8568 4.3709 6.9886 6.5666 4.3426 4.2427 4.2677 5.6054 1.3080 2.2543 1.1096 3.7922 5.5085 4.5451 3.3566 5.8090 3.0926 2.8713 3.2543 2.3895 4.5333 6.4214 4.6568 3.2545 3.5529 7.1889 6.9787 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