Gaussian 09 GINC-KIMIK2034 CBGUSER 000241813 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.0907999999998 0 1 AuxInfo=1/0/N:18,17,14,13,16,12,20,21,11,15,10,8,9,7,19,22,6,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:34BrO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s12s15;s13;s14s17;s2s5;s19;s20;s3s4s21;s6;s11;s12;s13;s14;s16;s17;s18;s5;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26003.inp" -scrdir="/scratch/" chk=000241813.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241813 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 79 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 20 20 21 21 6 19 22 34 22 15 19 31 7 9 23 8 11 10 12 10 13 14 15 24 16 25 17 26 18 27 16 28 18 29 30 20 21 32 22 33 1.9714 1.215 1.3726 0.9977 1.2091 1.4337 1.4087 1.0232 1.512 1.5091 1.1123 1.4293 1.381 1.469 1.3872 1.4307 1.3835 1.3863 1.4143 1.0966 1.4023 1.0889 1.4082 1.0886 1.4076 1.0868 1.4082 1.0878 1.3943 1.0892 1.0895 1.501 1.3351 1.095 1.4832 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 15 15 19 1 1 1 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 5 5 11 12 12 15 13 13 18 14 14 17 2 2 5 19 19 21 20 20 22 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 34 19 31 31 7 9 23 9 23 23 8 11 11 10 12 12 10 13 13 9 14 14 15 24 24 16 25 25 17 26 26 18 27 27 11 16 16 15 28 28 18 29 29 17 30 30 5 20 20 21 32 32 22 33 33 4 21 21 112.6265 125.8318 115.3118 118.8542 110.8549 111.0804 105.8693 103.4395 112.7214 113.011 109.8223 128.5312 121.642 108.4739 120.1268 131.3992 109.9411 129.1538 120.9039 108.3168 131.2276 120.4553 117.6486 121.2014 121.1467 118.9943 120.9138 120.0919 118.2871 121.1563 120.553 118.3797 121.1611 120.459 121.8589 116.9544 121.1856 120.4023 118.8779 120.7198 120.9274 119.1741 119.8982 121.0456 119.1642 119.7901 123.1277 123.4338 113.4383 119.9352 118.2252 121.8395 120.7715 123.1451 116.0834 120.4417 109.5098 130.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 19 19 31 31 15 15 31 31 1 1 9 9 23 23 1 1 7 7 23 23 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 5 5 11 11 13 13 29 29 2 2 5 5 19 19 32 32 20 20 33 33 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 15 15 15 15 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 4 21 11 16 11 16 2 20 2 20 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 15 24 15 24 9 14 9 14 16 25 16 25 8 14 8 14 17 26 17 26 18 27 18 27 5 16 5 16 15 28 15 28 18 29 18 29 17 30 17 30 12 28 12 28 14 30 14 30 21 32 21 32 22 33 22 33 3 4 3 4 -0.0752 179.9515 -6.3889 173.9911 174.1566 -5.4634 -0.5037 179.6557 178.9333 -0.9073 119.8914 -60.882 0.7632 179.9897 -121.6346 57.592 -119.7551 60.6479 -0.7824 179.6206 121.4221 -58.1748 -0.4799 179.4805 -179.7692 0.1912 -179.168 1.481 -0.0226 -179.3737 -0.0297 179.772 -179.984 -0.1823 -0.2029 179.8234 179.7469 -0.2268 0.5292 -179.2978 -179.8351 0.338 179.1944 -1.4882 -0.3641 178.9534 -179.8949 0.2174 -0.1133 179.999 -179.7327 -0.1286 -0.3813 179.2228 0.0543 -179.9243 -179.9717 0.0497 0.1813 179.9605 -179.1404 0.6387 -0.0688 -179.9405 179.8197 -0.052 179.738 -0.2838 0.1153 -179.9066 0.0363 179.9072 -179.7412 0.1297 0.8026 -179.2349 -179.3574 0.6051 -179.9902 0.0202 0.0487 -179.9409 -179.7159 0.3143 0.2744 -179.6954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 12090 NPrTT= 62259 LenC2= 9693 LenP2D= 31158. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 2.84D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00549 0.00752 0.00988 0.01194 0.01345 0.01410 0.01536 0.01572 0.01594 0.01704 0.01741 0.01835 0.01839 0.01985 0.01986 0.02019 0.02040 0.02053 0.02081 0.02084 0.02137 0.02149 0.02165 0.02171 0.02185 0.02196 0.02922 0.03725 0.04671 0.05917 0.07315 0.09576 0.13518 0.13928 0.14212 0.15988 0.15997 0.15998 0.16000 0.16000 0.16000 0.16003 0.16008 0.16039 0.16193 0.21598 0.22001 0.22075 0.22436 0.22619 0.22901 0.23202 0.23600 0.24097 0.24544 0.24649 0.24934 0.24988 0.25143 0.25403 0.29578 0.30564 0.31006 0.32301 0.33538 0.33692 0.33979 0.34243 0.34850 0.34896 0.34937 0.34963 0.34997 0.35038 0.35168 0.36047 0.36583 0.38738 0.41025 0.41583 0.42875 0.43062 0.43615 0.43847 0.44424 0.45360 0.46058 0.46893 0.47559 0.48044 0.48139 0.49918 0.53250 0.58405 0.83089 0.98965 RFO step: Lambda=-9.85832781D-08. 1 2 0.00027336 0.00000008 0.00000034 0.00000034 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 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 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 3.92009 2.39898 2.64787 1.88132 2.37414 2.68335 2.64677 1.93380 2.86355 2.86026 2.08026 2.69846 2.64630 2.78902 2.66531 2.70133 2.65319 2.66481 2.69360 2.06269 2.66258 2.06908 2.67918 2.06994 2.67582 2.07045 2.69387 2.07429 2.67804 2.06979 2.07050 2.82150 2.57299 2.07777 2.79758 2.06853 1.90842 2.24455 2.01203 2.02660 1.93876 1.94062 1.75878 1.81649 2.00342 2.00990 1.90660 2.24295 2.13348 1.89886 2.08707 2.29708 1.91018 2.26182 2.11110 1.89258 2.29081 2.09962 2.05692 2.13570 2.09042 2.07647 2.11521 2.09150 2.07126 2.10736 2.10435 2.07176 2.11300 2.09841 2.14211 2.04227 2.09880 2.11360 2.08524 2.08434 2.10369 2.09087 2.08862 2.10894 2.08869 2.08555 2.16417 2.14728 1.97173 2.11383 2.09532 2.07403 2.10740 2.10559 2.07020 2.13569 1.93360 2.21390 -0.00070 3.14111 -0.03455 3.10952 3.11174 -0.02738 -0.00327 3.14012 3.13359 -0.00621 2.07903 -1.08099 -0.01080 3.11236 -2.22332 0.89984 -2.07909 1.07693 0.00948 -3.11768 2.21794 -0.90922 0.00830 3.13221 -3.11623 0.00767 -3.12765 0.03281 -0.00664 -3.12936 -0.00216 3.11826 -3.12318 -0.00276 -0.00198 -3.13900 3.11722 -0.01980 -0.00487 -3.12803 3.12376 0.00060 3.12524 -0.03818 -0.00048 3.11928 -3.11987 0.01772 -0.00154 3.13605 -3.13888 0.00016 -0.01565 3.12340 -0.00436 3.13956 3.13272 -0.00654 0.00134 3.13846 -3.11846 0.01866 0.00241 -3.13891 -3.13521 0.00665 -3.13865 0.00062 0.00535 -3.13857 -0.00234 3.13898 -3.13947 0.00185 0.00098 -3.14123 3.14080 -0.00141 -3.14113 0.00070 0.00107 -3.14029 -3.14089 0.00093 0.00047 -3.14089 0.00006 0.00001 0.00012 0.00001 0.00009 -0.00003 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00006 0.00000 -0.00006 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00005 0.00004 0.00000 0.00006 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00006 -0.00005 -0.00005 -0.00017 0.00002 0.00012 0.00011 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00014 0.00012 0.00011 0.00009 0.00017 -0.00014 0.00021 -0.00011 -0.00029 -0.00023 -0.00022 -0.00016 -0.00047 -0.00040 0.00028 0.00025 0.00021 0.00018 0.00045 0.00042 0.00016 0.00006 0.00010 0.00001 -0.00011 -0.00002 -0.00004 0.00005 -0.00002 -0.00009 0.00009 0.00002 0.00004 0.00006 -0.00008 -0.00006 -0.00012 -0.00006 -0.00010 -0.00004 0.00007 -0.00001 0.00004 -0.00004 0.00010 0.00004 0.00003 -0.00004 0.00002 0.00004 -0.00007 -0.00005 -0.00004 0.00000 -0.00007 -0.00002 -0.00003 -0.00004 0.00005 0.00003 -0.00002 0.00000 0.00005 0.00007 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00000 0.00003 0.00001 -0.00021 -0.00015 0.00010 0.00016 0.00005 0.00003 -0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00000 0.00035 -0.00001 0.00021 0.00002 0.00006 -0.00008 0.00014 0.00000 0.00001 0.00003 0.00001 -0.00008 0.00005 -0.00005 0.00007 -0.00006 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00015 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00014 0.00008 -0.00022 0.00001 0.00000 -0.00026 -0.00004 0.00018 0.00011 0.00002 -0.00007 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00008 -0.00006 0.00000 0.00007 -0.00007 0.00001 0.00005 -0.00006 -0.00002 0.00007 -0.00005 0.00005 -0.00003 -0.00002 -0.00002 -0.00005 0.00007 0.00000 -0.00006 0.00006 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00008 -0.00010 -0.00002 -0.00006 0.00008 0.00000 0.00004 -0.00067 -0.00065 -0.00055 -0.00052 0.00012 0.00028 -0.00001 0.00015 0.00056 0.00029 0.00058 0.00031 0.00035 0.00008 -0.00052 -0.00022 -0.00053 -0.00023 -0.00027 0.00004 -0.00042 -0.00031 -0.00017 -0.00006 0.00047 0.00014 0.00017 -0.00016 0.00008 0.00011 -0.00005 -0.00001 -0.00010 -0.00003 0.00004 0.00011 0.00030 0.00027 0.00003 0.00000 -0.00040 -0.00016 -0.00007 0.00017 -0.00003 -0.00002 0.00001 0.00002 -0.00010 -0.00012 0.00022 0.00020 0.00015 0.00014 0.00008 0.00007 0.00014 0.00017 -0.00011 -0.00008 0.00005 -0.00003 0.00004 -0.00004 -0.00006 -0.00005 -0.00004 -0.00003 -0.00013 -0.00004 -0.00016 -0.00007 0.00014 -0.00007 -0.00001 -0.00023 -0.00013 -0.00002 0.00008 0.00020 0.00009 0.00013 -0.00002 0.00002 0.00062 0.00004 0.00025 0.00002 0.00012 -0.00012 0.00013 0.00000 -0.00001 0.00000 -0.00002 -0.00010 0.00007 -0.00004 0.00010 -0.00008 0.00002 0.00006 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00005 0.00002 0.00005 0.00000 0.00000 0.00012 0.00002 -0.00001 0.00005 0.00000 -0.00005 0.00018 0.00010 -0.00028 -0.00004 -0.00005 -0.00042 -0.00002 0.00029 0.00023 0.00001 -0.00007 0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00010 -0.00008 0.00000 0.00008 -0.00008 0.00001 0.00006 -0.00007 -0.00003 0.00008 -0.00005 0.00006 -0.00004 -0.00002 -0.00002 -0.00006 0.00008 0.00000 -0.00006 0.00007 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00007 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00053 -0.00053 -0.00043 -0.00043 0.00029 0.00014 0.00020 0.00004 0.00027 0.00006 0.00036 0.00015 -0.00012 -0.00032 -0.00024 0.00003 -0.00032 -0.00005 0.00019 0.00046 -0.00026 -0.00025 -0.00007 -0.00005 0.00036 0.00012 0.00013 -0.00012 0.00005 0.00002 0.00003 0.00000 -0.00007 0.00003 -0.00005 0.00005 0.00018 0.00020 -0.00007 -0.00004 -0.00033 -0.00016 -0.00004 0.00013 0.00007 0.00002 0.00004 -0.00002 -0.00008 -0.00008 0.00015 0.00015 0.00011 0.00014 0.00001 0.00005 0.00011 0.00013 -0.00006 -0.00005 0.00003 -0.00003 0.00009 0.00002 -0.00004 -0.00007 -0.00003 -0.00007 -0.00011 -0.00004 -0.00012 -0.00006 -0.00007 -0.00022 0.00009 -0.00007 -0.00008 0.00001 0.00007 0.00016 0.00008 0.00010 0.00000 0.00002 3.92070 2.39902 2.64812 1.88134 2.37426 2.68323 2.64689 1.93380 2.86354 2.86026 2.08024 2.69836 2.64637 2.78897 2.66541 2.70125 2.65320 2.66487 2.69361 2.06269 2.66255 2.06908 2.67920 2.06994 2.67582 2.07046 2.69392 2.07431 2.67809 2.06979 2.07050 2.82162 2.57301 2.07777 2.79762 2.06853 1.90836 2.24473 2.01213 2.02632 1.93871 1.94057 1.75836 1.81647 2.00371 2.01013 1.90661 2.24288 2.13354 1.89887 2.08705 2.29710 1.91017 2.26179 2.11113 1.89259 2.29081 2.09960 2.05690 2.13570 2.09044 2.07644 2.11532 2.09142 2.07126 2.10744 2.10428 2.07177 2.11306 2.09835 2.14208 2.04236 2.09875 2.11367 2.08520 2.08432 2.10366 2.09081 2.08871 2.10894 2.08863 2.08561 2.16421 2.14727 1.97170 2.11382 2.09534 2.07402 2.10740 2.10565 2.07013 2.13570 1.93355 2.21394 -0.00069 3.14114 -0.03508 3.10899 3.11131 -0.02781 -0.00297 3.14025 3.13379 -0.00617 2.07930 -1.08094 -0.01045 3.11250 -2.22343 0.89952 -2.07933 1.07697 0.00916 -3.11773 2.21813 -0.90877 0.00804 3.13196 -3.11630 0.00762 -3.12729 0.03293 -0.00651 -3.12948 -0.00211 3.11829 -3.12314 -0.00275 -0.00204 -3.13897 3.11717 -0.01975 -0.00469 -3.12782 3.12369 0.00056 3.12491 -0.03835 -0.00052 3.11941 -3.11979 0.01773 -0.00150 3.13603 -3.13896 0.00008 -0.01549 3.12355 -0.00425 3.13970 3.13274 -0.00649 0.00145 3.13859 -3.11852 0.01862 0.00244 -3.13894 -3.13512 0.00668 -3.13868 0.00055 0.00532 -3.13864 -0.00245 3.13893 -3.13959 0.00179 0.00091 -3.14145 3.14088 -0.00147 -3.14120 0.00071 0.00115 -3.14013 -3.14081 0.00103 0.00047 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000017 0.000924 0.000273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127813e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 20 20 21 21 6 19 22 34 22 15 19 31 7 9 23 8 11 10 12 10 13 14 15 24 16 25 17 26 18 27 16 28 18 29 30 20 21 32 22 33 2.0744 1.2695 1.4012 0.9956 1.2563 1.42 1.4006 1.0233 1.5153 1.5136 1.1008 1.428 1.4004 1.4759 1.4104 1.4295 1.404 1.4102 1.4254 1.0915 1.409 1.0949 1.4178 1.0954 1.416 1.0956 1.4255 1.0977 1.4172 1.0953 1.0957 1.4931 1.3616 1.0995 1.4804 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 15 15 19 1 1 1 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 7 7 15 8 8 16 9 9 17 10 10 18 5 5 11 12 12 15 13 13 18 14 14 17 2 2 5 19 19 21 20 20 22 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 34 19 31 31 7 9 23 9 23 23 8 11 11 10 12 12 10 13 13 9 14 14 15 24 24 16 25 25 17 26 26 18 27 27 11 16 16 15 28 28 18 29 29 17 30 30 5 20 20 21 32 32 22 33 33 4 21 21 109.3443 128.6031 115.281 116.1154 111.0825 111.1891 100.7709 104.0775 114.7874 115.1589 109.2402 128.5118 122.2395 108.7965 119.5805 131.6131 109.4454 129.5926 120.9569 108.4366 131.2535 120.2993 117.8526 122.3666 119.772 118.9727 121.1928 119.834 118.6746 120.7429 120.5706 118.7032 121.066 120.2303 122.7338 117.0137 120.2523 121.1006 119.4754 119.4239 120.5323 119.7979 119.6693 120.8335 119.6734 119.4931 123.9976 123.0302 112.9721 121.1137 120.053 118.8332 120.745 120.6413 118.6137 122.3659 110.7868 126.8473 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 19 19 31 31 15 15 31 31 1 1 9 9 23 23 1 1 7 7 23 23 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 5 5 11 11 13 13 29 29 2 2 5 5 19 19 32 32 20 20 33 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 22 22 15 15 15 15 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 4 21 11 16 11 16 2 20 2 20 8 11 8 11 8 11 10 13 10 13 10 13 10 12 10 12 15 24 15 24 9 14 9 14 16 25 16 25 8 14 8 14 17 26 17 26 18 27 18 27 5 16 5 16 15 28 15 28 18 29 18 29 17 30 17 30 12 28 12 28 14 30 14 30 21 32 21 32 22 33 22 33 3 4 3 -0.0402 179.9723 -1.9794 178.1621 178.2898 -1.5686 -0.1873 179.9155 179.5416 -0.3557 119.1199 -61.9363 -0.6189 178.3249 -127.3866 51.5572 -119.1231 61.7037 0.5433 -178.6299 127.0785 -52.0947 0.4758 179.4624 -178.5471 0.4395 -179.2012 1.8797 -0.3802 -179.2993 -0.1237 178.6633 -178.9449 -0.1579 -0.1132 -179.8514 178.6036 -1.1346 -0.2789 -179.2227 178.9782 0.0343 179.0632 -2.1877 -0.0276 178.7214 -178.7553 1.0152 -0.0881 179.6824 -179.8447 0.0093 -0.8965 178.9575 -0.2499 179.8834 179.4919 -0.3748 0.0769 179.8206 -178.6744 1.0693 0.138 -179.8464 -179.6344 0.3812 -179.8313 0.0355 0.3065 -179.8267 -0.1342 179.8502 -179.8783 0.1061 0.0561 -179.979 179.9545 -0.0806 -179.9732 0.04 0.0614 -179.9253 -179.96 0.0532 0.027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.0907999999998 AuxInfo=1/0/N:18,17,14,13,16,12,20,21,11,15,10,8,9,7,19,22,6,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:34BrO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s12s15;s13;s14s17;s2s5;s19;s20;s3s4s21;s6;s11;s12;s13;s14;s16;s17;s18;s5;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.244357 0.000000 9.941659 4.979692 0.000000 10.176381 5.165781 2.242292 0.000000 5.755512 2.309015 5.987239 5.238756 0.000000 1.971396 4.978832 9.948365 9.960644 5.088746 0.000000 2.880106 4.121932 9.050068 8.801373 3.723600 1.512036 0.000000 3.866874 5.213273 9.983767 9.455635 4.219297 2.407227 1.429270 0.000000 2.881628 6.343146 11.317583 11.166439 6.080458 1.509074 2.371541 2.350745 0.000000 3.869253 6.448820 11.326850 10.893526 5.667325 2.407700 2.351894 1.469006 1.430730 0.000000 3.474847 2.790983 7.677862 7.438146 2.489171 2.606759 1.381049 2.453804 3.729344 3.668865 0.000000 5.039928 5.285892 9.696407 8.873097 3.721200 3.719780 2.440809 1.387233 3.714486 2.603395 2.850160 0.000000 3.486874 7.584958 12.559254 12.500441 7.454164 2.612978 3.734145 3.666064 1.383453 2.448288 5.066483 4.981583 0.000000 5.045638 7.766092 12.582718 12.019230 6.782511 3.720599 3.713718 2.600763 2.445273 1.386273 4.983374 3.300012 2.843945 0.000000 4.751154 2.915612 7.296938 6.668300 1.433664 3.848075 2.391688 2.787377 4.702241 4.233772 1.414266 2.438876 6.083914 5.362419 0.000000 5.402264 4.299990 8.402814 7.487644 2.422501 4.279905 2.784365 2.403508 4.699681 3.828047 2.458766 1.402328 6.051658 4.679427 1.408162 0.000000 4.759968 8.736595 13.709959 13.496665 8.331747 3.851106 4.705197 4.232420 2.396571 2.785661 6.083811 5.363234 1.408233 2.439161 6.912445 6.613355 0.000000 5.400923 8.813227 13.719471 13.279616 8.044470 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.21439 0.77457 1.36209 1.17312 1.11927 0.55037 0.37532 0.32726 0.03016 0.02473 0.02295 1.13241 0.85926 0.97011 0.83905 1.30584 1.08410 1.03063 0.41872 0.21826 0.36171 1.13232 0.85942 0.95153 0.87921 1.02111 1.18610 1.25648 0.22966 0.39406 0.51151 1.13245 0.85923 0.97466 0.82764 1.26281 1.11965 1.02885 0.39664 0.25345 0.35870 1.15918 0.83106 0.82360 0.77234 0.96825 0.99350 1.14375 0.16532 0.17848 0.47149 1.17438 0.81391 0.70569 0.95002 0.90454 0.85137 0.84259 0.22958 0.13768 0.24923 1.17435 0.81363 0.75313 0.40407 0.93937 0.88539 0.77918 -0.16620 -0.19215 0.21070 1.17431 0.81369 0.75473 0.44248 0.91226 0.92958 0.78588 -0.06083 -0.15444 0.20555 1.17434 0.81371 0.75513 0.37483 0.91124 0.90678 0.78783 -0.12650 -0.15787 0.19959 1.17433 0.81369 0.75624 0.42823 0.92424 0.91893 0.77904 -0.07269 -0.12260 0.20494 1.17427 0.81386 0.74523 0.62121 0.94191 0.94412 0.76716 0.08759 0.20437 0.21305 1.17432 0.81400 0.74886 0.54346 0.92480 0.94470 0.77130 0.10703 0.13339 0.23278 1.17434 0.81398 0.75146 0.56101 0.92527 0.95217 0.75980 0.03085 0.19977 0.22614 1.17432 0.81401 0.74980 0.54094 0.92276 0.94600 0.77208 0.04779 0.19971 0.24003 1.17437 0.81403 0.76553 0.30022 0.80551 0.95772 0.81526 -0.09876 -0.25319 0.19718 1.17431 0.81406 0.74654 0.55732 0.92834 0.91807 0.79453 0.17746 0.13255 0.25745 1.17438 0.81413 0.75605 0.51323 0.93884 0.91997 0.76209 0.12817 -0.00831 0.24036 1.17439 0.81410 0.75653 0.51428 0.93434 0.92645 0.75610 0.09672 0.02259 0.23609 1.17446 0.81410 0.79280 0.19888 0.90932 0.84888 0.76613 0.06343 0.04608 0.14474 1.17442 0.81395 0.76171 0.55022 0.91305 0.94714 0.74621 0.05832 0.11710 0.23027 1.17440 0.81404 0.76264 0.52531 0.89231 0.96622 0.75419 0.01496 0.10898 0.20270 1.17456 0.81397 0.80927 0.19579 0.91299 0.82273 0.74712 0.12804 0.07820 0.15897 0.50216 0.17720 0.49997 0.17067 0.51841 0.23339 0.51751 0.22389 0.51989 0.23381 0.51896 0.24716 0.51839 0.24773 0.51859 0.24922 0.49635 0.19502 0.51117 0.24182 0.49977 0.21072 0.46960 0.14752 -0.8470 -3.4480 -0.7413 3.6270 -114.4723 -130.1226 -140.4575 5.4945 3.1113 -4.1045 13.8785 -1.7718 -12.1067 5.4945 3.1113 -4.1045 75.5000 -118.9118 -29.5137 -15.3921 43.9960 -34.0054 37.7831 -19.4808 -9.0172 17.7056 -11283.8176 -1748.7971 -306.5883 984.4831 -45.3474 167.4753 -98.3578 58.3432 -70.2827 -2654.4954 -2491.3412 -353.1647 -32.8714 42.9447 43.0270 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 0 346.0907999999998 AuxInfo=1/0/N:18,17,14,13,16,12,20,21,11,15,10,8,9,7,19,22,6,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:34BrO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s12s15;s13;s14s17;s2s5;s19;s20;s3s4s21;s6;s11;s12;s13;s14;s16;s17;s18;s5;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380479 0.000000 10.246527 5.071373 0.000000 10.345124 5.197700 2.329482 0.000000 5.851348 2.358332 6.037202 5.173724 0.000000 2.074420 5.123298 10.194002 10.031023 5.115267 0.000000 2.976724 4.260945 9.237973 8.820673 3.745071 1.515326 0.000000 3.945644 5.353065 10.128233 9.418636 4.246424 2.400288 1.427963 0.000000 2.977232 6.498570 11.546961 11.207344 6.118312 1.513583 2.388073 2.357138 0.000000 3.949595 6.599669 11.500704 10.874975 5.701546 2.403112 2.361233 1.475883 1.429484 0.000000 3.573553 2.904831 7.839830 7.454416 2.497388 2.626758 1.400360 2.476602 3.763590 3.699882 0.000000 5.131981 5.408284 9.769909 8.761184 3.733453 3.734167 2.452914 1.410419 3.743875 2.632927 2.871567 0.000000 3.591906 7.758113 12.827060 12.573980 7.512128 2.640247 3.771209 3.692875 1.404007 2.465652 5.120179 5.030525 0.000000 5.142607 7.938357 12.755780 11.987306 6.835111 3.740264 3.745631 2.628964 2.462918 1.410155 5.036321 3.342389 2.863174 0.000000 4.852068 2.996949 7.366805 6.593652 1.419967 3.878367 2.420300 2.828557 4.750024 4.281637 1.425389 2.468268 6.151687 5.430086 0.000000 5.493486 4.398471 8.443173 7.359114 2.426366 4.296540 2.797839 2.428931 4.731834 3.860063 2.472104 1.408976 6.103963 4.727436 1.425532 0.000000 4.866691 8.922968 13.964043 13.546974 8.401133 3.886507 4.753091 4.273655 2.427250 2.819672 6.149941 5.425088 1.417760 2.463810 6.994223 6.678888 0.000000 5.510006 8.998449 13.929050 13.278506 8.107283 4.307814 4.740328 3.861809 2.811424 2.431362 6.112856 4.734039 2.461668 1.415983 6.689284 6.098868 1.417157 0.000000 6.063553 1.269487 4.853990 4.426363 1.400609 5.607346 4.460086 5.274482 6.829007 6.660549 3.066633 4.996820 8.173933 7.902100 2.541602 3.773735 9.211466 9.090630 0.000000 7.494010 2.430474 3.646950 2.934515 2.413152 7.096741 5.910528 6.612853 8.291908 8.040286 4.530971 6.141245 9.649133 9.224560 3.795359 4.798636 10.654496 10.464055 1.493074 0.000000 8.159959 2.890401 2.372196 2.449640 3.681542 7.950039 6.911097 7.760478 9.251597 9.144593 5.510804 7.408686 10.563782 10.387456 4.995137 6.101335 11.655741 11.574386 2.486788 1.361568 0.000000 9.606865 4.369972 1.401194 1.256342 4.880657 9.403102 8.313671 9.078134 10.675142 10.494953 6.917293 8.597805 12.004139 11.693732 6.265770 7.234762 13.064997 12.922265 3.854516 2.471114 1.480414 0.000000 2.523601 5.078786 10.102784 10.121524 5.425242 1.100827 2.215118 3.231490 2.217984 3.235491 2.992247 4.493866 3.018671 4.502447 4.323004 4.918354 4.341189 4.934463 5.724938 7.206981 7.941279 9.409322 0.000000 3.464369 2.187678 7.255038 7.181731 2.746397 2.940305 2.188377 3.475441 4.321542 4.547527 1.091527 3.962909 5.574063 5.933225 2.183640 3.458231 6.748352 6.895595 2.777114 4.262267 5.020200 6.483639 3.022497 0.000000 5.996742 6.439666 10.609485 9.432396 4.598255 4.587955 3.455572 2.188090 4.290059 2.962395 3.966395 1.094910 5.426258 3.193112 3.456434 2.172324 5.543813 4.602787 5.929747 6.963018 8.272808 9.382033 5.375630 5.057677 0.000000 3.463334 7.966915 13.023680 12.961334 8.031613 2.937484 4.317539 4.533512 2.177926 3.461586 5.558169 5.920978 1.095363 3.958395 6.737492 6.878376 2.188500 3.455906 8.535190 10.026986 10.834285 12.300122 3.036442 5.817410 6.414835 0.000000 6.003386 8.281347 12.906816 11.947465 6.889635 4.589366 4.284739 2.953729 3.463087 2.187117 5.428384 3.187487 3.958769 1.095633 5.543190 4.589846 3.455156 2.183485 8.078070 9.302458 10.536409 11.767916 5.378264 6.420734 2.686227 5.053993 0.000000 6.541702 4.897108 8.356371 6.998253 2.627959 5.393003 3.895444 3.423854 5.767142 4.784990 3.461567 2.170730 7.116240 5.476072 2.185048 1.097664 7.591249 6.882622 4.025011 4.744050 6.099817 7.060461 6.002424 4.357762 2.493800 7.930541 5.149352 0.000000 5.586219 9.901580 14.960855 14.603699 9.471679 4.804771 5.791309 5.367392 3.421918 3.914886 7.179903 6.514862 2.180149 3.450772 8.070368 7.774093 1.095286 2.178218 10.245120 11.700005 12.671592 14.094021 5.146200 7.719034 6.595746 2.519227 4.352194 8.682672 0.000000 6.557124 10.022871 14.904932 14.163965 9.010427 5.402334 5.774178 4.786787 3.907005 3.426040 7.125310 5.484451 3.448971 2.177517 7.602408 6.883930 2.176621 1.095662 10.054618 11.394575 12.541085 13.861757 6.016362 7.946649 5.165288 4.354525 2.510036 7.571377 2.498732 0.000000 6.734079 3.231767 6.079463 4.834522 1.023325 5.940727 4.494934 4.736966 6.807619 6.212709 3.378889 3.935256 8.211152 7.215899 2.074754 2.528250 8.990158 8.554452 2.066568 2.476103 3.836853 4.794743 6.314607 3.751322 4.613379 8.812235 7.117907 2.277819 10.077170 9.386183 0.000000 8.164718 3.398275 4.029273 2.621153 2.612282 7.651213 6.340116 6.830315 8.722413 8.296907 5.028131 6.140116 10.110691 9.377716 4.022830 4.738861 11.012926 10.684479 2.254435 1.099511 2.122909 2.666615 7.855181 4.970189 6.828748 10.585772 9.326690 4.433584 12.083802 11.553828 2.218521 0.000000 7.775554 2.599117 2.526134 3.387200 4.079815 7.708760 6.843587 7.854302 9.097440 9.160767 5.463770 7.697100 10.346841 10.469954 5.231029 6.483883 11.521959 11.574240 2.711941 2.138051 1.094620 2.223045 7.595213 4.781331 8.641401 10.509664 10.729839 6.653223 12.497029 12.583572 4.471948 3.103229 0.000000 11.208663 6.026865 0.995551 2.406599 6.827496 11.143373 10.147056 10.986084 12.476144 12.380733 8.746787 10.554504 13.771143 13.609917 8.193534 9.199121 14.886712 14.810507 5.720263 4.414642 3.238719 1.969419 11.069580 8.203594 11.350024 13.990044 13.716085 9.025925 15.894184 15.769878 6.763460 4.611739 3.512114 0.000000 0.5091918 0.0841490 0.0737240 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= 226 226 227 227 227 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12090 NPrTT= 62259 LenC2= 9635 LenP2D= 30946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 3.03D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -947.250214923769 -947.364913067640 -0.114698143871 -947.455266193769 -0.090353126129 -946.941822675526 0.513443518243 -947.587824063508 -0.646001387982 -947.630592387810 -0.042768324302 -947.633445499012 -0.002853111202 -947.633569003301 -0.000123504290 -947.633595923945 -0.000026920643 -947.633601568647 -0.000005644702 -947.633602093611 -0.000000524964 -947.633602139232 -0.000000045621 -947.633602152615 -0.000000013384 -947.633602153328 -0.000000000713 -947.633602153491 -0.000000000164 -947.633602153512 -0.000000000020 -947.633602154 16 9.351867815288e+02 -5.242541595835e+03 1.840916959864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.33220832e-01 -1.35654304e+00 -2.91631386e-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 8 8 8 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 0.003468249 0.018624285 0.015199321 -0.016484320 0.070393595 -0.016986572 0.013514461 0.029950751 -0.006270709 0.018309056 -0.069311969 0.015835053 -0.006729526 0.001798977 -0.000166880 -0.000176765 -0.010374344 -0.017808216 -0.010950993 -0.007083867 -0.001591489 -0.007813631 0.016747840 -0.001922233 0.008281988 -0.007846238 -0.000485293 0.013096802 0.011412020 -0.000896453 0.007405430 0.012369463 -0.001582425 0.002335933 -0.012032213 0.001721897 -0.005574363 0.006473350 -0.002040685 -0.007485698 -0.007878467 0.000880734 0.022604431 -0.000781890 0.000537240 -0.004141428 -0.004508972 0.000708183 -0.008483469 0.011296529 -0.001507073 -0.004787232 -0.013217198 0.001455898 0.018357478 -0.068039847 0.016321553 -0.026398619 -0.014707844 0.002671918 0.021574380 0.015885440 -0.003129261 -0.021573894 0.044965651 -0.010547560 -0.000319709 -0.000442743 0.006484157 -0.001055339 -0.005231192 0.000377891 -0.001557970 -0.003993479 0.000329620 -0.000421197 0.004503697 -0.000249581 -0.000037344 -0.005938362 0.000571584 0.004682798 -0.004418547 0.000626107 -0.004262853 0.001161500 -0.000249366 -0.003890181 -0.001922125 0.000188540 0.002023477 0.001596623 -0.000576217 0.004279965 -0.001308163 0.000457494 -0.002899558 -0.005340456 0.001164287 -0.004890356 -0.002801809 0.000478536 0.070393595 0.015765573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.649372103538 -947.649408418154 -0.000036314616 -947.649406270823 0.000002147331 -947.649408857422 -0.000002586598 -947.649408861523 -0.000000004101 -947.649408890650 -0.000000029127 -947.649408891921 -0.000000001272 -947.649408892065 -0.000000000143 -947.649408892069 -0.000000000005 -947.649408892060 0.000000000009 -947.649408892 10 9.342392758634e+02 -5.208550549178e+03 1.824387599270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821952 -18.776820 -18.755157 -14.068301 -10.050935 -10.027540 -9.975605 -9.972277 -9.949782 -9.944569 -9.932741 -9.932104 -9.930371 -9.929213 -9.928556 -9.928505 -9.920926 -9.920548 -9.920237 -9.919688 -9.918729 -1.026170 -0.969260 -0.945894 -0.886115 -0.830379 -0.784766 -0.758960 -0.751366 -0.724736 -0.701828 -0.691267 -0.678689 -0.643303 -0.632137 -0.605025 -0.568767 -0.564754 -0.537815 -0.533896 -0.522767 -0.493416 -0.489246 -0.478893 -0.449115 -0.432879 -0.430048 -0.424615 -0.412436 -0.409979 -0.407136 -0.401929 -0.398960 -0.398116 -0.389952 -0.383725 -0.375396 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0.558488 0.579126 0.588840 0.594117 0.598397 0.605741 0.610753 0.626694 0.636750 0.639095 0.666357 0.688852 0.714376 0.731802 0.733828 0.743654 0.755168 0.761495 0.769544 0.776415 0.784394 0.796652 0.826027 0.829822 0.865661 0.883643 0.901327 0.906565 0.923785 0.940672 0.948322 0.961349 0.965623 0.982922 0.991520 1.001025 1.007508 1.028902 1.050127 1.122756 1.137633 1.141393 1.151338 1.189273 1.198991 1.209667 1.230338 1.279111 1.279811 1.314030 1.341384 1.380491 1.409733 1.447679 1.457739 1.551355 1.690614 1.722011 6.565998 22.251096 22.300688 22.430484 22.437283 22.509253 22.537298 22.563194 22.579361 22.605868 22.624888 22.656019 22.687904 22.693758 22.717271 22.735710 22.780862 22.805703 31.483422 41.442073 41.520970 41.546517 29.116103 29.117382 29.117274 22.044446 15.957749 15.957704 15.956689 15.957785 15.953890 15.954369 15.952015 15.954666 15.952000 15.952125 15.954711 15.952533 15.955537 15.955087 15.954428 15.952577 15.956168 2.511002 2.429533 2.848237 2.123902 1.446617 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1.648952 1.932825 1.946086 1.826756 2.226186 1.737911 1.775823 1.946579 1.763477 1.880115 1.718553 2.004196 1.626141 2.079169 2.424084 1.527240 2.040492 1.529988 2.751275 2.261864 1.880167 1.789891 1.659505 1.710500 1.987635 1.936231 1.682972 2.353781 2.803059 2.159384 2.308762 3.048220 2.422022 2.043162 2.291229 3.152697 2.618695 2.539697 2.439901 2.252401 2.635873 2.652388 2.585530 2.429322 2.874775 2.613055 2.659433 2.463574 2.677533 2.502561 2.840726 2.615359 2.582788 2.705047 2.935747 2.829266 2.849158 2.692590 2.861664 2.851260 2.890707 2.913024 2.985342 2.775740 2.876763 2.774906 2.853672 2.652386 2.798039 2.823544 2.750439 2.812832 2.791823 2.994926 3.035705 2.765172 2.777558 2.822406 2.898481 3.213371 3.137119 3.469709 2.918680 4.848238 5.110412 5.099079 3.146764 57.405583 57.410075 57.404177 57.407162 57.410037 57.385425 57.407556 57.400888 57.409286 57.411752 57.396423 57.394657 57.390431 57.394028 57.402513 57.385820 57.383723 80.071987 105.854838 105.842516 105.844121 9.342392758634D+02 PT3109.800S 2018-01-19T02:58:31.000+01:00 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 Br O O O 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 0.025773 -0.220099 -0.421413 -0.214077 -0.506950 -0.858982 0.398523 0.196787 0.360920 0.195666 -0.512773 -0.394648 -0.394780 -0.407431 0.522124 -0.500622 -0.238913 -0.231591 0.241173 -0.312398 -0.215756 0.158368 0.320642 0.329361 0.248198 0.258602 0.246300 0.233880 0.233882 0.232198 0.308629 0.247013 0.289511 0.382882 0.00000 -10.02754 -9.97561 -9.97228 -9.94978 -9.94457 -9.93274 -9.93210 -9.93037 -9.92921 -9.92856 -9.92850 -9.92093 -9.92055 -9.92024 -9.91969 -9.91873 -1.02617 -0.96926 -0.94589 -0.88612 -0.83038 -0.78477 -0.75896 -0.75137 -0.72474 -0.70183 -0.69127 -0.67869 -0.64330 -0.63214 -0.60503 -0.56877 -0.56475 -0.53782 -0.53390 -0.52277 -0.49342 -0.48925 -0.47889 -0.44911 -0.43288 -0.43005 -0.42461 -0.41244 -0.40998 -0.40714 -0.40193 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0.63675 0.63910 0.66636 0.68885 0.71438 0.73180 0.73383 0.74365 0.75517 0.76149 0.76954 0.77642 0.78439 0.79665 0.82603 0.82982 0.86566 0.88364 0.90133 0.90656 0.92379 0.94067 0.94832 0.96135 0.96562 0.98292 0.99152 1.00102 1.00751 1.02890 1.05013 1.12276 1.13763 1.14139 1.15134 1.18927 1.19899 1.20967 1.23034 1.27911 1.27981 1.31403 1.34138 1.38049 1.40973 1.44768 1.45774 1.55135 1.69061 1.72201 6.56600 22.25110 22.30069 22.43048 22.43728 22.50925 22.53730 22.56319 22.57936 22.60587 22.62489 22.65602 22.68790 22.69376 22.71727 22.73571 22.78086 22.80570 31.48342 41.44207 41.52097 41.54652 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82195 -18.77682 -18.75516 -14.06830 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-0.00257 -0.00047 -0.00421 0.00310 0.00339 -0.00431 -0.00789 0.00055 0.00773 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.21637 0.77151 1.35687 1.15697 1.12401 0.56315 0.39266 0.35701 0.03198 0.02479 0.02429 1.13252 0.85917 0.97399 0.86400 1.30730 1.04137 1.02669 0.44052 0.22931 0.37950 1.13238 0.85935 0.95621 0.89227 1.00846 1.17285 1.25825 0.22057 0.40247 0.51316 1.13255 0.85916 0.97796 0.85299 1.28150 1.06622 1.02306 0.43448 0.24426 0.37462 1.15916 0.83107 0.82522 0.76341 0.97522 0.99368 1.14308 0.15079 0.17010 0.47086 1.17447 0.81389 0.71335 0.92222 0.89863 0.84538 0.81450 0.23571 0.15176 0.25446 1.17436 0.81368 0.75182 0.43138 0.93075 0.88451 0.78087 -0.16882 -0.19725 0.20870 1.17433 0.81372 0.75362 0.46405 0.90817 0.92314 0.78144 -0.07140 -0.15297 0.20785 1.17436 0.81375 0.75350 0.40698 0.90681 0.90164 0.78811 -0.11612 -0.17040 0.19693 1.17435 0.81372 0.75483 0.44963 0.91524 0.91658 0.77605 -0.07444 -0.13438 0.20638 1.17431 0.81388 0.74625 0.62710 0.93121 0.94258 0.76196 0.10346 0.20249 0.21514 1.17435 0.81403 0.74897 0.55369 0.91738 0.93736 0.76710 0.10229 0.13427 0.23451 1.17437 0.81400 0.75182 0.57276 0.91564 0.94677 0.75425 0.03511 0.19058 0.22868 1.17436 0.81403 0.74969 0.55380 0.91307 0.93828 0.76780 0.04742 0.19336 0.24280 1.17438 0.81407 0.76473 0.30725 0.80676 0.95241 0.81343 -0.10056 -0.24614 0.19457 1.17434 0.81408 0.74683 0.56779 0.92480 0.90854 0.78942 0.17228 0.12557 0.25821 1.17442 0.81415 0.75602 0.52747 0.93485 0.90892 0.75780 0.12705 -0.00617 0.24250 1.17443 0.81412 0.75691 0.52635 0.92904 0.91785 0.75062 0.08744 0.03054 0.23717 1.17451 0.81414 0.79131 0.21629 0.89772 0.84186 0.75907 0.07758 0.03394 0.15911 1.17445 0.81397 0.76256 0.55528 0.91001 0.94599 0.73532 0.04587 0.12230 0.23496 1.17442 0.81407 0.76411 0.52487 0.88875 0.96830 0.74374 0.00242 0.12192 0.20716 1.17465 0.81399 0.80852 0.23061 0.89041 0.81863 0.73147 0.12282 0.06637 0.17280 0.50646 0.16837 0.50217 0.16686 0.51523 0.23915 0.51413 0.23037 0.51576 0.24287 0.51499 0.25854 0.51517 0.25283 0.51544 0.25455 0.49661 0.19030 0.50863 0.24582 0.50246 0.20580 0.47260 0.14431 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 Br O O O 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 -0.019602 -0.254364 -0.415979 -0.246782 -0.482592 -0.824368 0.390014 0.198051 0.344441 0.202043 -0.518377 -0.383951 -0.383999 -0.394607 0.519097 -0.481840 -0.237021 -0.224458 0.234477 -0.300712 -0.209755 0.169719 0.325169 0.330973 0.245619 0.255503 0.241376 0.226471 0.231999 0.230002 0.313096 0.245541 0.291734 0.383083 0.00000 -4.89294235e-01 -1.60139665e+00 -4.15764538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2437 -4.0703 -1.0568 4.3853 -112.6045 -133.0165 -141.4030 4.8774 3.9765 -4.9678 16.4035 -4.0085 -12.3950 4.8774 3.9765 -4.9678 71.8710 -127.2435 -33.1216 -24.0662 24.9362 -34.9927 39.6880 -22.1905 -12.4167 20.0248 -11323.7166 -1816.2852 -324.3327 892.2365 31.2193 226.8761 -117.6821 71.5798 -86.0009 -2804.1445 -2565.0153 -365.1162 -52.3122 48.6815 56.2378 0 -947.6494089 3.86E-9 3.213E-5 12.195628,-2.9802159,-9.215412,3.6262456,2.9564241,-3.6934384 C01 [X(C17H12Br1N1O3)] -0.4892942 -1.6013967 -0.4157645 @ 0.000009733 0.000055221 0.000032011 0.000010763 0.000017975 0.000006856 0.000060804 0.000098065 -0.000020562 0.000032758 -0.000083701 0.000009309 -0.000122324 -0.000015911 0.000016473 0.000005976 -0.000065113 -0.000094584 -0.000053561 -0.000063300 0.000027082 -0.000019715 0.000080960 -0.000017265 -0.000008742 -0.000052676 0.000028326 0.000037558 0.000044944 -0.000003867 0.000020654 0.000021809 0.000016570 0.000020070 -0.000038138 0.000009704 0.000019887 0.000016468 0.000004635 -0.000013462 -0.000007419 -0.000000158 0.000068478 -0.000022451 -0.000011317 -0.000042811 0.000003338 -0.000004887 -0.000014859 0.000005540 -0.000006372 0.000003406 -0.000009019 0.000005201 0.000022104 0.000018535 -0.000030836 0.000031214 -0.000024858 0.000000638 -0.000024143 0.000009361 -0.000009469 -0.000090549 -0.000020238 0.000012853 0.000001023 0.000031593 0.000023828 -0.000004024 -0.000000701 -0.000004744 0.000011088 -0.000004583 0.000001324 -0.000010748 -0.000000512 -0.000000858 -0.000009183 -0.000002702 -0.000000034 0.000001776 -0.000005973 -0.000002034 0.000004829 0.000011018 -0.000003447 0.000004785 -0.000006017 0.000003794 0.000026356 0.000013451 0.000007616 -0.000000747 0.000002950 0.000004122 0.000011022 0.000001814 0.000000713 0.000010586 -0.000009728 -0.000000623 346.0907999999998 AuxInfo=1/0/N:18,17,14,13,16,12,20,21,11,15,10,8,9,7,19,22,6,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:34BrO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s12s15;s13;s14s17;s2s5;s19;s20;s3s4s21;s6;s11;s12;s13;s14;s16;s17;s18;s5;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241813 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H12BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.0907999999998 0 1 AuxInfo=1/0/N:18,17,14,13,16,12,20,21,11,15,10,8,9,7,19,22,6,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:34BrO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s12s15;s13;s14s17;s2s5;s19;s20;s3s4s21;s6;s11;s12;s13;s14;s16;s17;s18;s5;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23220.inp" -scrdir="/scratch/" chk=000241813-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241813 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 79 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000040 0.069557 0.020607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.091907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.2742432665 245 571 245 76 76 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 34 34 34 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 0 346.0907999999998 AuxInfo=1/0/N:18,17,14,13,16,12,20,21,11,15,10,8,9,7,19,22,6,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:34BrO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s12s15;s13;s14s17;s2s5;s19;s20;s3s4s21;s6;s11;s12;s13;s14;s16;s17;s18;s5;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380478 0.000000 10.246527 5.071373 0.000000 10.345124 5.197701 2.329482 0.000000 5.851348 2.358332 6.037202 5.173724 0.000000 2.074420 5.123298 10.194003 10.031023 5.115269 0.000000 2.976723 4.260944 9.237974 8.820673 3.745072 1.515326 0.000000 3.945644 5.353064 10.128234 9.418636 4.246425 2.400289 1.427963 0.000000 2.977232 6.498570 11.546962 11.207344 6.118313 1.513583 2.388073 2.357138 0.000000 3.949595 6.599668 11.500705 10.874976 5.701547 2.403112 2.361233 1.475884 1.429484 0.000000 3.573552 2.904831 7.839831 7.454417 2.497389 2.626758 1.400360 2.476603 3.763591 3.699882 0.000000 5.131980 5.408283 9.769910 8.761184 3.733453 3.734167 2.452913 1.410418 3.743875 2.632926 2.871568 0.000000 3.591906 7.758113 12.827061 12.573981 7.512129 2.640247 3.771210 3.692876 1.404007 2.465652 5.120179 5.030524 0.000000 5.142608 7.938358 12.755781 11.987307 6.835112 3.740265 3.745632 2.628965 2.462918 1.410156 5.036321 3.342389 2.863175 0.000000 4.852068 2.996948 7.366805 6.593652 1.419967 3.878368 2.420300 2.828557 4.750025 4.281638 1.425390 2.468269 6.151688 5.430087 0.000000 5.493485 4.398471 8.443174 7.359115 2.426367 4.296540 2.797839 2.428931 4.731833 3.860062 2.472104 1.408976 6.103963 4.727436 1.425533 0.000000 4.866691 8.922967 13.964043 13.546974 8.401133 3.886507 4.753091 4.273655 2.427250 2.819672 6.149941 5.425087 1.417759 2.463810 6.994223 6.678887 0.000000 5.510006 8.998449 13.929051 13.278507 8.107284 4.307814 4.740328 3.861810 2.811424 2.431362 6.112856 4.734039 2.461667 1.415983 6.689284 6.098868 1.417156 0.000000 6.063552 1.269486 4.853990 4.426364 1.400609 5.607346 4.460086 5.274481 6.829007 6.660549 3.066632 4.996820 8.173933 7.902100 2.541602 3.773735 9.211466 9.090630 0.000000 7.494010 2.430474 3.646951 2.934515 2.413151 7.096741 5.910528 6.612852 8.291909 8.040286 4.530971 6.141246 9.649133 9.224560 3.795358 4.798637 10.654496 10.464055 1.493074 0.000000 8.159958 2.890401 2.372197 2.449641 3.681541 7.950039 6.911096 7.760478 9.251597 9.144593 5.510804 7.408686 10.563782 10.387456 4.995136 6.101335 11.655740 11.574385 2.486788 1.361568 0.000000 9.606864 4.369972 1.401195 1.256343 4.880657 9.403102 8.313670 9.078133 10.675142 10.494953 6.917293 8.597805 12.004139 11.693732 6.265769 7.234762 13.064997 12.922265 3.854516 2.471114 1.480415 0.000000 2.523601 5.078785 10.102784 10.121525 5.425242 1.100826 2.215118 3.231490 2.217984 3.235491 2.992246 4.493866 3.018671 4.502448 4.323004 4.918354 4.341189 4.934463 5.724938 7.206981 7.941278 9.409322 0.000000 3.464368 2.187677 7.255039 7.181731 2.746397 2.940305 2.188377 3.475441 4.321543 4.547527 1.091527 3.962909 5.574064 5.933226 2.183640 3.458232 6.748352 6.895596 2.777113 4.262267 5.020199 6.483639 3.022497 0.000000 5.996742 6.439666 10.609486 9.432397 4.598256 4.587955 3.455573 2.188090 4.290059 2.962395 3.966395 1.094911 5.426258 3.193112 3.456435 2.172325 5.543813 4.602787 5.929748 6.963018 8.272808 9.382033 5.375630 5.057677 0.000000 3.463334 7.966915 13.023681 12.961335 8.031614 2.937483 4.317540 4.533513 2.177925 3.461586 5.558170 5.920977 1.095363 3.958396 6.737492 6.878375 2.188500 3.455905 8.535190 10.026986 10.834285 12.300122 3.036442 5.817410 6.414835 0.000000 6.003386 8.281347 12.906817 11.947466 6.889636 4.589367 4.284739 2.953729 3.463087 2.187117 5.428385 3.187487 3.958770 1.095633 5.543191 4.589846 3.455156 2.183485 8.078070 9.302458 10.536408 11.767917 5.378264 6.420735 2.686227 5.053994 0.000000 6.541701 4.897107 8.356372 6.998253 2.627959 5.393004 3.895443 3.423853 5.767142 4.784989 3.461567 2.170730 7.116239 5.476072 2.185048 1.097664 7.591249 6.882622 4.025011 4.744050 6.099817 7.060461 6.002424 4.357762 2.493800 7.930541 5.149352 0.000000 5.586219 9.901579 14.960855 14.603699 9.471679 4.804771 5.791309 5.367392 3.421918 3.914885 7.179903 6.514861 2.180148 3.450772 8.070368 7.774093 1.095286 2.178218 10.245119 11.700005 12.671591 14.094020 5.146199 7.719035 6.595745 2.519226 4.352194 8.682672 0.000000 6.557124 10.022870 14.904933 14.163965 9.010427 5.402334 5.774178 4.786787 3.907005 3.426040 7.125310 5.484451 3.448971 2.177516 7.602409 6.883930 2.176621 1.095662 10.054618 11.394575 12.541084 13.861757 6.016362 7.946649 5.165288 4.354525 2.510036 7.571377 2.498732 0.000000 6.734078 3.231767 6.079464 4.834522 1.023325 5.940728 4.494934 4.736966 6.807620 6.212709 3.378889 3.935256 8.211153 7.215900 2.074755 2.528251 8.990158 8.554453 2.066569 2.476103 3.836853 4.794743 6.314607 3.751323 4.613380 8.812236 7.117907 2.277819 10.077170 9.386184 0.000000 8.164717 3.398275 4.029274 2.621154 2.612281 7.651213 6.340115 6.830314 8.722413 8.296907 5.028131 6.140116 10.110691 9.377716 4.022830 4.738861 11.012925 10.684479 2.254435 1.099511 2.122909 2.666616 7.855181 4.970188 6.828748 10.585772 9.326690 4.433584 12.083801 11.553827 2.218520 0.000000 7.775554 2.599117 2.526135 3.387200 4.079814 7.708761 6.843587 7.854301 9.097440 9.160768 5.463770 7.697100 10.346841 10.469954 5.231029 6.483883 11.521959 11.574240 2.711941 2.138050 1.094620 2.223045 7.595213 4.781331 8.641401 10.509665 10.729839 6.653223 12.497029 12.583572 4.471948 3.103229 0.000000 11.208663 6.026865 0.995551 2.406599 6.827496 11.143374 10.147056 10.986084 12.476145 12.380733 8.746787 10.554505 13.771143 13.609918 8.193534 9.199122 14.886712 14.810507 5.720263 4.414642 3.238720 1.969419 11.069581 8.203594 11.350025 13.990044 13.716086 9.025925 15.894184 15.769878 6.763460 4.611739 3.512114 0.000000 C17H12BrNO3 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 0 346.0907999999998 AuxInfo=1/0/N:18,17,14,13,16,12,20,21,11,15,10,8,9,7,19,22,6,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1/rA:34BrO1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1;s6;s7;s6;s8s9;s7;s8;s9;s10;s5s11;s12s15;s13;s14s17;s2s5;s19;s20;s3s4s21;s6;s11;s12;s13;s14;s16;s17;s18;s5;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5091918 0.0841490 0.0737240 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= 12090 NPrTT= 62259 LenC2= 9635 LenP2D= 30946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 3.03D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 225 225 226 226 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -947.273718740623 -947.371904667379 -0.098185926756 -947.435637208114 -0.063732540735 -946.943082712921 0.492554495193 -947.613225944850 -0.670143231929 -947.644358809498 -0.031132864648 -947.649139630857 -0.004780821359 -947.649352263505 -0.000212632648 -947.649395520004 -0.000043256499 -947.649400676402 -0.000005156397 -947.649401007599 -0.000000331198 -947.649401062227 -0.000000054628 -947.649401092482 -0.000000030255 -947.649401095321 -0.000000002839 -947.649401096080 -0.000000000759 -947.649401096159 -0.000000000079 -947.649401096152 0.000000000006 -947.649401096 17 9.342393676370e+02 -5.208550971469e+03 1.824387959470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461719558. IVT= 202033 IEndB= 202033 NGot= 939524096 MDV= 485247884 LenX= 485247884 LenY= 485187418 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523507 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461527927. 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.79D+03 3.20D+01. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.10D+02 2.79D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.01D+00 1.32D-01. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.15D-03 3.53D-03. 89 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.54D-07 4.17D-05. 19 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.41D-11 5.95D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 6.19D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 502.287 -33.127 231.053 6.658 19.768 104.024 853.649 -91.220 536.273 9.712 77.373 184.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2817.900S 2018-01-19T03:10:28.000+01:00 -18.82195 -18.77682 -18.75515 -14.06830 -10.05093 -10.02753 -9.97561 -9.97228 -9.94977 -9.94456 -9.93275 -9.93211 -9.93038 -9.92922 -9.92855 -9.92850 -9.92092 -9.92054 -9.92023 -9.91969 -9.91872 -1.02617 -0.96926 -0.94589 -0.88611 -0.83038 -0.78477 -0.75896 -0.75136 -0.72473 -0.70182 -0.69127 -0.67869 -0.64330 -0.63213 -0.60502 -0.56876 -0.56475 -0.53782 -0.53389 -0.52276 -0.49341 -0.48924 -0.47889 -0.44911 -0.43288 -0.43005 -0.42461 -0.41243 -0.40998 -0.40713 -0.40193 -0.39896 -0.39812 -0.38995 -0.38372 -0.37539 -0.36160 -0.35081 -0.34464 -0.34405 -0.33504 -0.32984 -0.31508 -0.31045 -0.29908 -0.28745 -0.26647 -0.25361 -0.24866 -0.24713 -0.24032 -0.23773 -0.23048 -0.22506 -0.20051 -0.13078 -0.10117 -0.07276 -0.04568 -0.03289 -0.01871 -0.00345 0.02751 0.03057 0.03184 0.04346 0.05242 0.05753 0.07797 0.08391 0.09245 0.10641 0.11248 0.11862 0.12005 0.12237 0.12765 0.13457 0.14016 0.14622 0.15283 0.16002 0.17145 0.18384 0.18530 0.19814 0.20443 0.21068 0.21836 0.22322 0.23501 0.23800 0.24346 0.25272 0.25584 0.26176 0.27005 0.27656 0.28404 0.28751 0.29310 0.29984 0.30606 0.31108 0.31461 0.31485 0.32525 0.32849 0.33428 0.34198 0.34412 0.34887 0.35488 0.35764 0.36621 0.36806 0.37130 0.37394 0.37989 0.38521 0.38920 0.39250 0.40090 0.40854 0.41022 0.41302 0.42090 0.42212 0.43034 0.43527 0.44960 0.45194 0.45351 0.47778 0.48375 0.48487 0.50143 0.50615 0.51157 0.51867 0.52291 0.53520 0.54154 0.55049 0.55850 0.57911 0.58886 0.59411 0.59838 0.60576 0.61076 0.62669 0.63675 0.63908 0.66639 0.68882 0.71436 0.73179 0.73381 0.74367 0.75517 0.76148 0.76952 0.77640 0.78437 0.79663 0.82604 0.82984 0.86567 0.88364 0.90131 0.90658 0.92378 0.94066 0.94833 0.96136 0.96563 0.98294 0.99153 1.00104 1.00751 1.02891 1.05012 1.12274 1.13765 1.14137 1.15136 1.18928 1.19901 1.20967 1.23036 1.27908 1.27977 1.31401 1.34136 1.38052 1.40971 1.44764 1.45774 1.55135 1.69063 1.72204 6.56600 22.25110 22.30069 22.43049 22.43729 22.50925 22.53730 22.56320 22.57937 22.60587 22.62488 22.65602 22.68792 22.69376 22.71727 22.73571 22.78086 22.80570 31.48343 41.44208 41.52097 41.54652 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 Br O O O 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 -0.019521 -0.254413 -0.415978 -0.246778 -0.482588 -0.824579 0.390002 0.198116 0.344548 0.202005 -0.518563 -0.383863 -0.384189 -0.394593 0.519080 -0.481749 -0.236932 -0.224506 0.234598 -0.300760 -0.209749 0.169687 0.325211 0.330998 0.245609 0.255543 0.241403 0.226461 0.231961 0.230029 0.313084 0.245584 0.291759 0.383084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O O N C C C C C C C C C C C C C C C C C -0.019521 -0.254413 -0.032894 -0.246778 -0.169505 -0.499368 0.390002 0.198116 0.344548 0.202005 -0.187565 -0.138254 -0.128646 -0.153190 0.519080 -0.255288 -0.004971 0.005523 0.234598 -0.055176 0.082010 0.169687 0.00000 3.74020356e-01 -1.67964242e+00 1.24214607e-01 5.02286693e+02 -3.31272210e+01 2.31053442e+02 6.65788535e+00 1.97680522e+01 1.04023917e+02 -3.4143 -1.0005 -0.0005 -0.0004 0.0007 3.9287 20.2838 31.3111 41.5440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2780 31.2955 41.5425 48.0718 72.3254 80.6755 95.9752 124.9181 141.3411 156.5209 168.0966 184.7235 225.4524 247.7675 262.3245 280.0464 347.2863 355.3533 402.0877 416.7082 446.5075 480.6893 488.9482 518.7202 559.8051 570.8102 579.4438 590.2246 604.6829 643.8613 648.0728 650.3669 665.1953 709.9594 729.9592 746.9919 750.3171 766.5107 780.1403 793.6323 832.0012 841.9626 884.5043 908.2404 917.3540 941.9892 949.7738 954.3985 958.3281 968.5791 990.3124 993.6348 995.3096 1025.9686 1059.2815 1096.4753 1120.6257 1126.0640 1138.0799 1160.1660 1171.9782 1183.2117 1201.5896 1219.4011 1224.4133 1272.3692 1287.5370 1305.1759 1312.0240 1329.1767 1368.5381 1387.6407 1443.8359 1452.2600 1459.9492 1489.0017 1511.4574 1590.5374 1594.4059 1599.1168 1617.8601 1624.3766 1630.4040 1659.4463 3083.7935 3108.3259 3116.2918 3128.0062 3137.6250 3148.7893 3151.1186 3166.3578 3169.9883 3185.8880 3521.4490 3521.7817 7.5057 10.7709 8.9225 7.3855 7.5981 9.3035 6.0150 6.2989 4.6993 4.0798 6.8512 3.2833 7.7956 7.1532 4.4053 9.0059 6.5461 4.1416 6.0158 3.6367 3.0996 4.2949 4.8614 4.6779 5.0474 1.7739 5.9019 2.9784 6.3390 1.4081 2.2221 4.0995 3.0375 5.7805 8.5245 1.9956 5.2771 3.4914 2.5459 3.5631 1.6134 4.4549 1.4974 2.1869 5.1381 1.8463 1.4468 1.4161 2.1038 4.2037 1.3645 1.0882 5.9212 2.1045 2.1896 2.1378 1.4577 1.4411 1.6210 1.4553 1.1775 1.6483 2.1037 1.4572 1.7452 2.1058 1.5489 1.7644 1.8922 2.5504 5.4269 4.2221 2.8030 2.8000 3.7845 3.9329 2.3147 8.1858 6.8861 4.3769 6.9358 6.6526 8.3636 6.1939 1.0874 1.0921 1.0888 1.0859 1.0895 1.0951 1.0956 1.1003 1.0927 1.0938 1.0652 1.0754 0.0018 0.0062 0.0091 0.0101 0.0234 0.0357 0.0326 0.0579 0.0553 0.0589 0.1141 0.0660 0.2335 0.2587 0.1786 0.4161 0.4652 0.3081 0.5730 0.3721 0.3641 0.5847 0.6848 0.7416 0.9320 0.3405 1.1675 0.6113 1.3656 0.3439 0.5499 1.0217 0.7919 1.7167 2.6762 0.6561 1.7504 1.2086 0.9129 1.3223 0.6580 1.8607 0.6902 1.0629 2.5476 0.9652 0.7689 0.7600 1.1384 2.3236 0.7884 0.6330 3.4560 1.3051 1.4476 1.5143 1.0785 1.0767 1.2370 1.1541 0.9529 1.3596 1.7896 1.2767 1.5415 2.0086 1.5128 1.7709 1.9191 2.6548 5.9885 4.7899 3.4428 3.4793 4.7526 5.1376 3.1156 12.2010 10.3138 6.5944 10.6961 10.3423 13.0989 10.0495 6.0926 6.2166 6.2301 6.2601 6.3194 6.3973 6.4095 6.4996 6.4693 6.5414 7.7822 7.8587 0.2083 0.2163 0.1451 1.8208 0.2796 0.9614 10.0872 5.0230 0.6891 0.2463 0.4701 0.4463 2.6183 1.8203 0.1809 0.6956 4.0033 0.4851 16.5770 7.8207 1.5822 35.9947 32.2934 4.7578 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