Gaussian 09 GINC-KIMIK2032 CBGUSER 000212747 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 420.15099999999967 0 1 AuxInfo=1/0/N:28,25,26,27,21,22,23,24,19,20,17,14,13,9,18,16,12,8,7,10,11,15,1,5,6,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43BrO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s5s9;s3s6s9;s5;s7;s8;s4s6;s1s13;s14s16;s15;s12;s12;s19;s20;s18;s18;s21s22;s23;s24;s26s27;s9;s9;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26197.inp" -scrdir="/scratch/" chk=000212747.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 000212747 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 9 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 16 10 11 15 7 10 12 8 11 15 8 13 14 10 11 29 30 19 20 16 31 17 32 18 17 33 23 24 21 34 22 35 25 36 25 37 26 38 27 39 40 28 41 28 42 43 1.9078 1.2109 1.2053 1.2071 1.4432 1.4182 1.4541 1.4477 1.4381 1.4608 1.417 1.4079 1.4067 1.5153 1.5104 1.1217 1.1121 1.4069 1.4038 1.3924 1.0949 1.3943 1.0963 1.488 1.3978 1.0925 1.4027 1.4018 1.3956 1.0893 1.3972 1.0922 1.3993 1.0901 1.3979 1.0903 1.3966 1.0906 1.3978 1.0908 1.0884 1.3998 1.0897 1.3986 1.0894 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 10 8 8 11 5 5 8 6 6 7 10 10 10 11 11 29 2 2 5 3 3 6 5 5 19 7 7 16 8 8 17 4 4 6 1 1 13 14 14 16 15 15 23 12 12 21 12 12 22 19 19 25 20 20 25 18 18 26 18 18 27 21 21 22 23 23 28 24 24 28 26 26 27 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 12 12 11 15 15 8 13 13 7 14 14 11 29 30 29 30 30 5 9 9 6 9 9 19 20 20 16 31 31 17 32 32 6 18 18 13 17 17 16 33 33 23 24 24 21 34 34 22 35 35 25 36 36 25 37 37 26 38 38 27 39 39 22 40 40 28 41 41 28 42 42 27 43 43 121.4457 117.071 121.4826 119.2302 118.0336 122.5365 122.2322 118.1783 119.5871 121.2484 119.1586 119.5916 112.1613 108.0736 111.8983 108.332 111.4688 104.4967 121.419 122.5978 115.9829 120.5724 123.7784 115.6471 118.8412 120.3525 120.8061 119.459 119.628 120.9099 120.6044 119.4601 119.9088 118.7332 125.4646 115.758 119.1503 119.2974 121.5519 119.1989 119.8892 120.9117 120.3874 118.9049 120.6557 119.157 120.7917 120.0513 119.0975 120.6847 120.2003 120.4823 119.5688 119.9486 120.5696 119.4179 120.0125 119.4587 120.423 120.1182 119.4554 120.1865 120.3577 119.8849 120.0239 120.0909 120.1025 119.8417 120.0546 120.0945 119.8177 120.0876 120.2313 119.854 119.9146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 10 10 12 12 7 7 12 12 7 7 10 10 11 11 15 15 8 8 15 15 8 8 11 11 5 5 13 13 5 5 8 8 6 6 7 7 11 11 29 29 30 30 10 10 29 29 30 30 5 5 20 20 5 5 19 19 7 7 31 31 8 8 32 32 4 4 6 6 1 1 13 13 15 15 24 24 15 15 23 23 12 12 34 34 12 12 35 35 19 19 36 36 20 20 37 37 18 18 38 38 18 18 39 39 23 23 41 41 24 24 42 42 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 11 11 11 11 15 15 15 15 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 8 13 8 13 2 9 2 9 19 20 19 20 7 14 7 14 3 9 3 9 4 18 4 18 6 14 6 14 16 31 16 31 17 32 17 32 2 5 2 5 2 5 3 6 3 6 3 6 21 34 21 34 22 35 22 35 1 17 1 17 16 33 16 33 23 24 23 24 14 33 14 33 26 38 26 38 27 39 27 39 25 36 25 36 25 37 25 37 22 40 22 40 21 40 21 40 28 41 28 41 28 42 28 42 27 43 27 43 26 43 26 43 -50.3864 129.0344 129.9025 -50.6767 -174.1411 5.6522 5.5573 -174.6494 -39.3781 140.7636 140.9109 -38.9473 59.891 -120.5368 -125.1125 54.4597 156.7848 -22.7077 -17.9759 162.5316 -22.9044 154.8108 151.9159 -30.369 -0.5172 179.9124 -179.93 0.4995 179.6946 0.3339 -0.8689 179.7705 -179.2979 -1.1771 0.2816 178.4024 -110.2453 69.9641 9.1056 -170.685 123.6231 -56.1675 121.124 -59.4017 1.9246 -178.6011 -112.5115 66.9628 179.6347 -0.464 -0.5077 179.3936 -179.9723 1.5514 0.1723 -178.304 -179.7341 0.4722 -0.3819 179.8244 -0.6825 179.1866 -178.7949 1.0742 121.0797 -56.315 -56.4603 126.145 -179.4875 0.6448 0.3059 -179.5618 -177.353 2.4999 -0.0043 179.8486 177.7389 -2.466 0.3514 -179.8535 0.3739 -179.8396 -179.5281 0.2584 0.3013 -179.6679 178.7851 -1.184 0.091 179.8779 -179.6947 0.0921 -0.4344 179.7789 179.5346 -0.2521 -0.3353 -179.9531 179.8114 0.1936 -0.3595 179.52 179.8457 -0.2747 0.3278 -179.5603 179.9448 0.0566 0.0231 179.9112 -179.8561 0.0319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 19503 NPrTT= 100746 LenC2= 16987 LenP2D= 53232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 4.20D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00536 0.00977 0.01019 0.01224 0.01426 0.01475 0.01621 0.01732 0.01790 0.01867 0.01904 0.02040 0.02062 0.02073 0.02076 0.02084 0.02088 0.02091 0.02100 0.02105 0.02107 0.02109 0.02111 0.02113 0.02116 0.02119 0.02122 0.02127 0.02133 0.02142 0.02150 0.02174 0.02216 0.02582 0.03021 0.03731 0.04849 0.06679 0.07997 0.09380 0.10593 0.15810 0.15941 0.15960 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16008 0.16022 0.16050 0.16117 0.18028 0.18509 0.19352 0.21730 0.21970 0.22002 0.22051 0.22191 0.22380 0.23126 0.23316 0.23571 0.23697 0.24166 0.24606 0.24976 0.24994 0.25095 0.25141 0.25508 0.26736 0.28800 0.29904 0.30673 0.31484 0.32389 0.33265 0.34048 0.34247 0.34277 0.34531 0.34731 0.34780 0.34794 0.34798 0.34831 0.34857 0.34876 0.34887 0.34973 0.35102 0.36059 0.38036 0.39036 0.39550 0.39840 0.41230 0.41291 0.41598 0.41691 0.41899 0.43237 0.44193 0.44911 0.45364 0.45535 0.45612 0.45782 0.45952 0.45983 0.46199 0.46525 0.46952 0.48437 0.49254 0.84866 1.00304 1.00854 RFO step: Lambda=-4.89812507D-07. 1 2 3 0.00258308 0.00000214 0.00000000 0.00000125 0.00000084 0.00000084 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 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.70373 2.38116 2.36691 2.37660 2.72172 2.67595 2.75155 2.73469 2.70477 2.76751 2.69246 2.68174 2.67847 2.89868 2.89074 2.07567 2.08877 2.67657 2.67379 2.65191 2.06522 2.66271 2.06157 2.81633 2.66702 2.06535 2.68374 2.68276 2.66631 2.06978 2.66821 2.06421 2.67259 2.06963 2.67200 2.06971 2.66304 2.06955 2.66132 2.06872 2.06965 2.67385 2.06901 2.67554 2.06946 2.07051 2.12221 2.05646 2.10296 2.09453 2.08335 2.09246 2.12747 2.06755 2.08816 2.09452 2.10399 2.08459 1.91058 1.88447 1.94067 1.88151 1.93034 1.91475 2.14233 2.12505 2.01508 2.13722 2.15445 1.99111 2.07163 2.11233 2.09921 2.08805 2.08131 2.11381 2.11123 2.07599 2.09549 2.10331 2.14149 2.03587 2.07698 2.08525 2.12085 2.07296 2.10052 2.10969 2.13396 2.05618 2.09013 2.09134 2.09163 2.10021 2.08508 2.09641 2.10154 2.09830 2.08635 2.09852 2.10449 2.08346 2.09522 2.09338 2.10241 2.08717 2.09642 2.07336 2.11340 2.08791 2.09739 2.09789 2.09680 2.08872 2.09767 2.09430 2.09333 2.09555 2.09508 2.09346 2.09464 -0.86383 2.27297 2.33731 -0.80908 -3.11140 0.07062 -0.03092 -3.13208 -0.84950 2.28477 2.35095 -0.79796 1.09048 -2.06517 -2.22274 0.90479 2.77885 -0.39210 -0.19022 2.92202 -0.58480 2.48271 2.38538 -0.83030 -0.03661 3.11889 3.10983 -0.01786 3.13717 0.00081 -0.00910 3.13772 -3.09395 0.01444 0.03366 -3.14113 -1.82735 1.27425 0.21647 -2.96511 2.31780 -0.86378 2.03250 -1.07941 -0.01318 -3.12509 -2.10650 1.06477 3.12664 -0.01485 -0.00768 3.13401 -3.13434 0.02604 -0.00019 -3.12300 -3.13586 0.02129 0.00040 -3.12564 -0.02186 3.12435 -3.12988 0.01632 2.57720 -0.48213 -0.48854 2.73531 -3.13187 0.00509 -0.00589 3.13106 -3.07011 0.04845 -0.01233 3.10623 3.08501 -0.05977 0.02354 -3.12124 0.00885 -3.14031 -3.13285 0.00118 0.00696 -3.13745 3.12971 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0.00007 0.00002 -0.00020 -0.00004 -0.00026 -0.00010 -0.00002 -0.00003 -0.00003 -0.00004 0.00012 0.00011 -0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00018 -0.00005 0.00004 0.00022 -0.00012 -0.00002 0.00022 -0.00026 0.00013 -0.00003 -0.00006 0.00004 0.00003 0.00000 0.00007 -0.00005 0.00005 -0.00005 0.00007 0.00000 0.00005 -0.00005 -0.00008 -0.00003 0.00002 0.00009 0.00010 -0.00002 0.00000 0.00007 0.00002 0.00007 0.00001 0.00001 0.00000 -0.00011 0.00002 0.00003 0.00002 0.00001 0.00009 0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00009 -0.00005 0.00036 0.00012 -0.00034 0.00011 -0.00014 0.00003 -0.00014 0.00017 -0.00002 0.00006 -0.00018 0.00024 -0.00002 0.00031 -0.00043 -0.00011 0.00015 -0.00006 -0.00017 -0.00022 0.00035 0.00000 -0.00007 0.00007 0.00007 0.00001 -0.00008 -0.00005 -0.00009 0.00014 0.00017 -0.00013 0.00003 0.00008 0.00006 -0.00013 0.00011 -0.00006 -0.00005 0.00054 -0.00039 -0.00012 -0.00005 -0.00001 0.00006 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00003 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0.00028 0.00008 0.00035 0.00015 0.00016 0.00011 0.00014 0.00009 -0.00022 -0.00027 -0.00002 -0.00007 0.00000 0.00005 0.00005 0.00010 0.00001 -0.00008 -0.00001 0.00012 0.00028 -0.00018 -0.00003 0.00025 -0.00023 -0.00019 -0.00008 -0.00004 0.00001 0.00008 0.00000 0.00003 -0.00003 0.00006 -0.00005 0.00004 -0.00002 0.00002 -0.00003 -0.00005 -0.00004 0.00000 0.00013 -0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00010 -0.00002 0.00006 -0.00002 -0.00001 0.00007 -0.00001 -0.00008 -0.00001 0.00000 -0.00004 -0.00011 0.00012 0.00004 -0.00002 0.00007 -0.00007 0.00002 0.00005 -0.00017 0.00013 0.00004 0.00023 -0.00029 0.00023 -0.00014 0.00019 -0.00024 -0.00015 -0.00004 0.00015 -0.00012 -0.00032 0.00035 -0.00007 0.00006 0.00001 -0.00003 0.00004 -0.00002 -0.00009 -0.00001 0.00010 -0.00010 -0.00028 0.00040 0.00005 -0.00001 -0.00003 0.00007 0.00000 -0.00008 0.00041 -0.00026 -0.00012 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00002 -0.00003 0.00010 -0.00007 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00009 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00115 -0.00099 -0.00057 -0.00040 0.00069 0.00164 0.00009 0.00103 0.00054 0.00096 0.00113 0.00154 -0.00024 -0.00036 0.00039 0.00027 0.00354 0.00022 0.00291 -0.00041 -0.00293 -0.00275 -0.00229 -0.00211 0.00023 0.00035 0.00006 0.00018 -0.00015 -0.00003 0.00001 0.00013 -0.00013 -0.00017 -0.00025 -0.00029 -0.00045 -0.00139 -0.00066 -0.00160 -0.00101 -0.00194 -0.00319 0.00017 -0.00289 0.00047 -0.00262 0.00074 0.00001 0.00002 -0.00040 -0.00039 -0.00004 0.00015 0.00038 0.00057 -0.00001 -0.00015 -0.00013 -0.00027 0.00012 0.00019 0.00016 0.00023 0.00050 0.00022 0.00031 0.00003 -0.00005 -0.00012 0.00009 0.00002 -0.00022 -0.00023 0.00006 0.00004 0.00013 0.00016 -0.00017 -0.00014 0.00011 0.00010 0.00010 0.00009 -0.00007 -0.00007 -0.00026 -0.00025 0.00019 0.00004 0.00020 0.00004 -0.00021 -0.00005 -0.00022 -0.00006 0.00008 0.00004 0.00009 0.00005 0.00014 0.00008 0.00011 0.00004 -0.00011 -0.00016 -0.00006 -0.00012 0.00000 0.00005 0.00006 0.00012 3.70375 2.38108 2.36689 2.37672 2.72200 2.67577 2.75153 2.73495 2.70454 2.76733 2.69238 2.68170 2.67848 2.89876 2.89074 2.07570 2.08874 2.67663 2.67374 2.65195 2.06520 2.66273 2.06155 2.81628 2.66699 2.06535 2.68387 2.68275 2.66628 2.06976 2.66826 2.06421 2.67261 2.06962 2.67196 2.06971 2.66294 2.06953 2.66137 2.06870 2.06965 2.67392 2.06900 2.67546 2.06945 2.07051 2.12217 2.05635 2.10308 2.09457 2.08333 2.09254 2.12740 2.06758 2.08820 2.09435 2.10412 2.08463 1.91081 1.88418 1.94090 1.88137 1.93053 1.91451 2.14219 2.12501 2.01523 2.13710 2.15413 1.99146 2.07156 2.11239 2.09922 2.08802 2.08135 2.11380 2.11115 2.07597 2.09559 2.10321 2.14121 2.03627 2.07703 2.08523 2.12082 2.07304 2.10053 2.10961 2.13436 2.05592 2.09001 2.09133 2.09161 2.10024 2.08505 2.09642 2.10155 2.09829 2.08637 2.09849 2.10452 2.08345 2.09522 2.09343 2.10239 2.08713 2.09652 2.07329 2.11337 2.08791 2.09739 2.09789 2.09682 2.08878 2.09758 2.09427 2.09333 2.09558 2.09508 2.09344 2.09466 -0.86499 2.27198 2.33674 -0.80948 -3.11071 0.07226 -0.03084 -3.13105 -0.84895 2.28573 2.35208 -0.79642 1.09024 -2.06553 -2.22234 0.90507 2.78238 -0.39188 -0.18731 2.92161 -0.58772 2.47996 2.38308 -0.83242 -0.03637 3.11924 3.10990 -0.01768 3.13702 0.00078 -0.00909 3.13785 -3.09408 0.01428 0.03341 -3.14142 -1.82781 1.27286 0.21581 -2.96671 2.31680 -0.86573 2.02931 -1.07924 -0.01607 -3.12462 -2.10912 1.06551 3.12666 -0.01483 -0.00808 3.13362 -3.13438 0.02618 0.00019 -3.12243 -3.13587 0.02113 0.00027 -3.12591 -0.02174 3.12453 -3.12972 0.01655 2.57770 -0.48191 -0.48824 2.73534 -3.13192 0.00497 -0.00581 3.13108 -3.07032 0.04822 -0.01227 3.10627 3.08514 -0.05961 0.02337 -3.12138 0.00896 -3.14021 -3.13275 0.00127 0.00689 -3.13751 3.12945 -0.01495 -0.00195 3.13699 -3.13592 0.00302 -0.00602 3.13822 3.13839 -0.00054 -0.00620 3.13678 -3.12495 0.01804 -0.01593 3.12566 3.12890 -0.01270 0.01372 -3.13174 -3.12927 0.00845 -0.00262 -3.14034 3.13898 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000030 0.009215 0.002583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.884163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 9 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 16 10 11 15 7 10 12 8 11 15 8 13 14 10 11 29 30 19 20 16 31 17 32 18 17 33 23 24 21 34 22 35 25 36 25 37 26 38 27 39 40 28 41 28 42 43 1.9599 1.2601 1.2525 1.2576 1.4403 1.416 1.4561 1.4471 1.4313 1.4645 1.4248 1.4191 1.4174 1.5339 1.5297 1.0984 1.1053 1.4164 1.4149 1.4033 1.0929 1.409 1.0909 1.4903 1.4113 1.0929 1.4202 1.4197 1.411 1.0953 1.412 1.0923 1.4143 1.0952 1.414 1.0952 1.4092 1.0952 1.4083 1.0947 1.0952 1.4149 1.0949 1.4158 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 7 7 10 8 8 11 5 5 8 6 6 7 10 10 10 11 11 29 2 2 5 3 3 6 5 5 19 7 7 16 8 8 17 4 4 6 1 1 13 14 14 16 15 15 23 12 12 21 12 12 22 19 19 25 20 20 25 18 18 26 18 18 27 21 21 22 23 23 28 24 24 28 26 26 27 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 12 12 11 15 15 8 13 13 7 14 14 11 29 30 29 30 30 5 9 9 6 9 9 19 20 20 16 31 31 17 32 32 6 18 18 13 17 17 16 33 33 23 24 24 21 34 34 22 35 35 25 36 36 25 37 37 26 38 38 27 39 39 22 40 40 28 41 41 28 42 42 27 43 43 121.5936 117.8266 120.4909 120.0079 119.3673 119.8893 121.8948 118.462 119.6426 120.0071 120.5496 119.4384 109.468 107.972 111.1922 107.8029 110.6002 109.7074 122.7467 121.7561 115.4553 122.4538 123.4411 114.0823 118.6955 121.0275 120.2757 119.6364 119.2503 121.1126 120.9648 118.9452 120.0626 120.511 122.6981 116.6469 119.0025 119.4758 121.5158 118.772 120.3512 120.8763 122.2669 117.8104 119.7557 119.8248 119.8417 120.3335 119.4662 120.1153 120.4096 120.2234 119.5389 120.2362 120.5786 119.3737 120.0475 119.9419 120.4592 119.5858 120.1163 118.7948 121.0886 119.6284 120.1714 120.2 120.1379 119.6747 120.1874 119.9945 119.9392 120.0663 120.0394 119.9462 120.0141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 12 12 7 7 12 12 7 7 10 10 11 11 15 15 8 8 15 15 8 8 11 11 5 5 13 13 5 5 8 8 6 6 7 7 11 11 29 29 30 30 10 10 29 29 30 30 5 5 20 20 5 5 19 19 7 7 31 31 8 8 32 32 4 4 6 6 1 1 13 13 15 15 24 24 15 15 23 23 12 12 34 34 12 12 35 35 19 19 36 36 20 20 37 37 18 18 38 38 18 18 39 39 23 23 41 41 24 24 42 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 7 7 7 7 10 10 10 10 12 12 12 12 8 8 8 8 11 11 11 11 15 15 15 15 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 8 13 8 13 2 9 2 9 19 20 19 20 7 14 7 14 3 9 3 9 4 18 4 18 6 14 6 14 16 31 16 31 17 32 17 32 2 5 2 5 2 5 3 6 3 6 3 6 21 34 21 34 22 35 22 35 1 17 1 17 16 33 16 33 23 24 23 24 14 33 14 33 26 38 26 38 27 39 27 39 25 36 25 36 25 37 25 37 22 40 22 40 21 40 21 40 28 41 28 41 28 42 28 42 27 43 27 43 26 43 26 -49.4941 130.2315 133.9177 -46.3567 -178.2701 4.0464 -1.7718 -179.4552 -48.6727 130.9076 134.6998 -45.72 62.48 -118.3256 -127.3535 51.8409 159.2162 -22.4656 -10.8987 167.4195 -33.5063 142.2489 136.672 -47.5728 -2.0974 178.6992 178.1802 -1.0232 179.7466 0.0464 -0.5214 179.7783 -177.2702 0.8274 1.9287 -179.9736 -104.6995 73.0091 12.4028 -169.8886 132.8003 -49.4911 116.4536 -61.8457 -0.7551 -179.0545 -120.6937 61.0069 179.1433 -0.8507 -0.4402 179.5658 -179.5845 1.4917 -0.0108 -178.9346 -179.6713 1.2196 0.0232 -179.0859 -1.2522 179.0119 -179.3288 0.9353 147.6626 -27.624 -27.9915 156.7219 -179.4427 0.2918 -0.3377 179.3968 -175.9042 2.776 -0.7065 177.9737 176.7581 -3.4245 1.3486 -178.834 0.5069 -179.9266 -179.4992 0.0674 0.3987 -179.7626 179.3193 -0.842 -0.1229 179.734 -179.6864 0.1705 -0.3331 179.81 179.8293 -0.0276 -0.3599 179.7224 -179.0517 1.0306 -0.9205 179.0827 179.2664 -0.7304 0.7923 -179.4262 -179.2904 0.4911 -0.15 -179.9314 179.8468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 420.15099999999967 AuxInfo=1/0/N:28,25,26,27,21,22,23,24,19,20,17,14,13,9,18,16,12,8,7,10,11,15,1,5,6,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43BrO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s5s9;s3s6s9;s5;s7;s8;s4s6;s1s13;s14s16;s15;s12;s12;s19;s20;s18;s18;s21s22;s23;s24;s26s27;s9;s9;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.380017 0.000000 8.108266 4.097421 0.000000 6.624067 6.164433 3.947012 0.000000 5.295430 2.295204 4.239518 4.738055 0.000000 6.147607 4.063743 2.298700 2.299246 2.937763 0.000000 4.177088 3.601116 4.332419 3.989367 1.443181 2.496402 0.000000 4.700161 4.294271 3.562291 2.769150 2.504370 1.447739 1.416958 0.000000 6.598352 2.395676 2.399675 4.793269 2.487995 2.495956 2.840806 2.847739 0.000000 6.409901 1.210907 3.464173 5.175935 1.418185 3.018594 2.495898 3.112487 1.515251 0.000000 6.976606 3.387965 1.205286 3.574411 3.111944 1.438087 3.136965 2.489453 1.510428 2.510782 0.000000 5.575392 2.818533 5.473300 5.549357 1.454085 4.113429 2.471269 3.645208 3.850970 2.505892 4.419056 0.000000 2.857639 4.598716 5.655048 4.908240 2.446184 3.776091 1.407879 2.441279 4.002299 3.606322 4.460051 2.975163 0.000000 4.167572 5.656761 4.467011 2.777725 3.778207 2.461518 2.440277 1.406653 4.015844 4.457160 3.562250 4.800656 2.806738 0.000000 6.940164 5.170279 2.865278 1.207114 4.075840 1.460818 3.627692 2.493568 3.853561 4.260616 2.542015 4.984857 4.802291 3.046426 0.000000 1.907766 5.874226 6.236143 4.883699 3.724049 4.239897 2.418469 2.792400 4.882142 4.796838 5.109732 4.302861 1.392378 2.408197 5.080257 0.000000 2.864102 6.334020 5.753731 3.975490 4.259021 3.746460 2.816415 2.433074 4.906010 5.158079 4.764536 5.071711 2.435005 1.394321 4.368961 1.397762 0.000000 8.321634 5.292350 2.805565 2.399084 4.755918 2.497485 4.704689 3.781629 4.336807 4.658393 2.960053 5.523611 5.995264 4.515142 1.488011 6.450743 5.835035 0.000000 5.472746 4.084841 6.115010 5.269719 2.463198 4.415704 2.916043 3.876406 4.865489 3.681230 5.089536 1.406886 3.224812 4.823460 4.941143 4.305893 5.006341 5.516674 0.000000 6.405210 2.791790 6.316133 6.897759 2.479469 5.305121 3.672022 4.913096 4.497679 3.014108 5.337400 1.403751 3.996902 6.087521 6.243229 5.368625 6.283321 6.629704 2.443909 0.000000 6.217142 5.019337 7.403783 6.452039 3.739854 5.773590 4.269380 5.255155 6.154538 4.854283 6.423188 2.416625 4.357850 6.124803 6.180084 5.367639 6.176380 6.626263 1.395564 2.805770 0.000000 7.049688 4.046030 7.567851 7.825884 3.751013 6.472634 4.814470 6.054521 5.870874 4.374338 6.618787 2.414626 4.954797 7.155708 7.252868 6.248665 7.243952 7.567215 2.803770 1.397239 2.421049 0.000000 8.689576 4.645715 3.235833 3.472281 4.458851 3.075421 4.807860 4.263159 4.359663 4.288575 3.289365 4.963684 6.137519 5.275559 2.508630 6.848038 6.496410 1.402666 4.988723 5.898321 5.947433 6.718158 0.000000 9.420693 6.488173 3.355738 3.057453 6.101990 3.603338 5.976558 4.908873 5.359355 5.891802 3.890891 6.920421 7.239976 5.418043 2.489141 7.561557 6.774083 1.401833 6.903960 8.006054 7.987334 8.945928 2.436751 0.000000 6.966314 5.008805 8.050222 7.640344 4.244927 6.675462 5.058637 6.201223 6.582358 5.138231 7.089027 2.790935 5.107298 7.176239 7.232398 6.251027 7.201620 7.572691 2.426286 2.427586 1.399302 1.397908 6.746910 8.944560 0.000000 10.068468 5.409241 4.051919 4.682285 5.638544 4.406177 6.141682 5.644578 5.396717 5.302258 4.385937 6.016148 7.478914 6.653382 3.784543 8.234934 7.889769 2.417574 6.051295 6.769702 6.839941 7.472662 1.396571 2.804275 7.511664 0.000000 10.704401 7.046250 4.143775 4.387413 7.004497 4.787445 7.090149 6.144932 6.225899 6.658649 4.848788 7.703959 8.403960 6.767225 3.772823 8.835604 8.120073 2.417894 7.702029 8.660411 8.667344 9.517935 2.804425 1.397823 9.528190 2.426283 0.000000 10.994327 6.576000 4.442838 5.051292 6.807693 5.110950 7.159842 6.451939 6.241671 6.406418 5.054705 7.315169 8.507385 7.295713 4.275743 9.130596 8.607539 2.788489 7.335279 8.117091 8.162844 8.861276 2.422972 2.422911 8.889349 1.399791 1.398583 0.000000 7.575075 2.521477 2.534368 5.685365 3.408579 3.428255 3.933663 3.945046 1.121707 2.146816 2.146016 4.647629 5.032986 5.055118 4.665450 5.923544 5.950507 4.900827 5.769035 5.047507 6.985463 6.407835 4.836519 5.768448 7.262900 5.658479 6.465765 6.416860 0.000000 5.911448 3.152762 3.092604 5.039847 2.781085 2.855298 2.715175 2.751829 1.112098 2.188539 2.178925 4.195986 3.590379 3.651355 4.295823 4.303156 4.346403 5.053116 5.197393 4.860438 6.510345 6.248504 5.266758 6.031566 6.960766 6.388145 7.026665 7.181857 1.766217 0.000000 2.974261 4.603358 6.398930 5.894969 2.650102 4.661669 2.169117 3.433022 4.500156 3.821530 5.193905 2.754487 1.094906 3.901644 5.719356 2.168824 3.428552 6.803345 3.106765 3.467630 4.004552 4.292461 6.766149 8.104796 4.521315 8.047355 9.197161 9.171706 5.433259 4.122340 0.000000 5.025080 6.367266 4.424936 2.349605 4.667022 2.669338 3.432142 2.167353 4.529574 5.181887 3.766991 5.728245 3.902871 1.096299 2.849452 3.404357 2.161107 4.302472 5.697117 7.037529 6.990697 8.111996 5.307416 4.954655 8.096815 6.623361 6.346386 7.064491 5.479181 4.228659 4.997761 0.000000 2.982409 7.412349 6.554100 4.470807 5.351442 4.618134 3.908892 3.421225 5.880618 6.228879 5.654769 6.130359 3.425487 2.157763 5.062163 2.171706 1.092518 6.549595 5.975687 7.336461 7.076518 8.250968 7.336766 7.352430 8.140407 8.716251 8.730822 9.335495 6.889454 5.261200 4.331925 2.485454 0.000000 5.159039 4.589008 5.823737 4.359334 2.687310 3.879590 2.660718 3.300948 4.873497 3.955127 4.816964 2.176021 3.032929 4.086509 4.206839 3.858142 4.326736 4.921367 1.089331 3.433163 2.157969 3.893070 4.606181 6.268213 3.412410 5.772492 7.165805 6.954565 5.876300 5.160541 3.247124 4.877064 5.239349 0.000000 6.815824 2.285915 6.185291 7.356973 2.714460 5.510066 3.994153 5.204254 4.195792 2.772418 5.266057 2.174470 4.379397 6.420718 6.594259 5.766079 6.663668 6.935509 3.435516 1.092228 3.897812 2.163463 6.217872 8.265012 3.416806 7.034816 8.887439 8.342384 4.541254 4.540655 3.854001 7.356238 7.728017 4.339350 0.000000 6.481736 6.017192 8.055100 6.602636 4.614404 6.294696 4.933521 5.765640 7.000194 5.783518 7.105550 3.405457 4.943056 6.478632 6.493210 5.752098 6.474167 6.939546 2.153464 3.895884 1.090117 3.408900 6.313235 8.243330 2.160887 7.170084 8.912673 8.436761 7.881780 7.344790 4.675692 7.273341 7.274098 2.479021 4.987901 0.000000 7.854472 4.525850 8.320239 8.859693 4.629665 7.405635 5.757526 7.023234 6.550681 5.054699 7.416624 3.402439 5.859467 8.144772 8.233601 7.163200 8.210992 8.479483 3.894047 2.153494 3.409713 1.090294 7.563338 9.839247 2.160461 8.215459 10.340560 9.607342 6.951787 6.927056 5.110977 9.112422 9.217429 4.983331 2.482266 4.310043 0.000000 8.034692 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3.473203 3.023440 2.764773 3.714120 5.167113 4.906139 2.789454 6.089995 6.003392 2.189322 3.856059 4.708225 4.934640 5.616711 1.095160 3.452189 5.721418 2.170078 3.926281 3.436899 4.008855 4.361634 5.653541 5.216588 6.968976 3.553249 5.051440 5.425496 6.501485 0.000000 9.428447 7.284689 4.281195 2.606460 6.623608 4.056393 6.305746 5.150019 6.151909 6.623797 4.646126 7.439190 7.449681 5.417562 2.667366 7.600597 6.703607 2.170481 7.195018 8.708992 8.292339 9.626244 3.440580 1.094718 9.448921 3.922677 2.184926 3.445463 6.678925 6.647638 8.360521 4.838184 7.157949 6.333863 9.096287 8.379231 10.619436 4.347529 0.000000 7.708044 6.039610 9.167803 9.018605 5.378300 7.799564 6.166017 7.339090 7.713373 6.234334 8.228544 3.922536 6.090525 8.284347 8.381070 7.189311 8.225471 8.417330 3.441931 3.445911 2.180965 2.180990 7.520840 9.581670 1.095213 7.959413 9.932576 9.189537 8.341814 8.023141 5.404843 9.218128 9.129510 4.349151 4.349167 2.516221 2.513283 6.661160 10.331511 0.000000 10.312514 4.848908 4.703147 5.759841 5.471092 5.025929 6.275123 6.113749 5.623291 5.116144 4.906948 5.603728 7.562696 7.303228 4.715455 8.518644 8.426115 3.440474 5.554216 6.279039 6.196768 6.842716 2.170801 3.923028 6.813034 1.094874 3.445168 2.181457 5.826094 6.639303 7.932788 7.479547 9.352072 5.371513 6.629470 6.499085 7.566964 2.492035 5.017461 7.518886 0.000000 11.528693 8.120360 5.567724 4.952496 7.988862 5.897967 8.051289 7.134902 7.588413 7.816956 6.178045 8.558400 9.296520 7.680473 4.664070 9.682112 8.964570 3.442793 8.250623 9.664318 9.119203 10.404629 3.926409 2.173021 10.164086 3.444452 1.095111 2.181160 7.912348 8.336034 10.065765 7.244863 9.520859 7.528099 10.072090 9.131378 11.317025 5.021383 2.520185 10.920819 4.350607 0.000000 11.897226 7.146998 5.732156 6.140210 7.534868 6.256668 8.034854 7.501979 7.375841 7.223395 6.274207 7.822432 9.337590 8.422222 5.411973 10.053119 9.660929 3.924153 7.585295 8.665242 8.239801 9.231770 3.438961 3.438028 9.042988 2.179525 2.181060 1.095669 7.563174 8.328262 9.886303 8.289720 10.426077 7.139766 9.052136 8.325774 10.009777 4.338973 4.353057 9.698176 2.512433 2.512555 0.000000 0.2041125 0.1018538 0.0822837 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= 301 301 301 301 303 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19503 NPrTT= 100746 LenC2= 17009 LenP2D= 53214. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 4.61D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 299 300 300 301 301 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1193.82510200269 -1193.36546486982 0.459637132863 -1194.21128117118 -0.845816301360 -1194.34790657407 -0.136625402888 -1194.36401773644 -0.016111162365 -1194.37041212600 -0.006394389567 -1194.37098806362 -0.000575937615 -1194.37103795409 -0.000049890472 -1194.37104781572 -0.000009861624 -1194.37104855912 -0.000000743402 -1194.37104868360 -0.000000124482 -1194.37104869994 -0.000000016341 -1194.37104870325 -0.000000003312 -1194.37104870379 -0.000000000533 -1194.37104870391 -0.000000000122 -1194.37104870386 0.000000000051 -1194.37104870 16 1.180926064500e+03 -7.732072442214e+03 2.879438236116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312531 IEndB= 312531 NGot= 939524096 MDV= 939325238 LenX= 939325238 LenY= 939228076 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. -3.24240423e-01 -2.88044920e-01 7.76844136e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011490619 -0.006184722 0.014420592 -0.031041900 0.030796092 -0.058892116 0.053073782 0.036333369 -0.034959914 0.028741169 -0.056365786 0.036357236 0.007095326 -0.007279108 0.005454811 -0.016072262 -0.002627352 -0.000225069 0.000053607 0.005332641 -0.008109482 0.004128565 0.003864080 -0.006349687 -0.002794006 0.023882728 0.008413343 0.020265532 -0.028401658 0.048801158 -0.035268792 -0.033003529 0.029304648 0.009188182 0.011162016 0.005396486 -0.008573625 0.000998892 -0.002362460 0.011420994 0.001444395 0.000493542 -0.024403717 0.053635060 -0.029096782 0.000378827 0.000423272 -0.002750871 0.007332139 -0.004344356 0.009741118 -0.000925679 0.000036479 0.008629353 0.005214905 -0.000176819 0.002200306 -0.002778126 0.010506449 0.000024376 0.001370405 -0.011181028 0.000070402 -0.008485483 0.003773752 -0.004192043 -0.007978473 0.000736279 0.001683143 0.006828232 -0.003534005 0.003678367 -0.007598642 -0.006742375 -0.004650282 -0.006675458 -0.000463000 -0.008049852 0.010110944 0.001214147 0.000967414 0.002688910 0.001347802 -0.011000003 0.000849997 -0.013657095 0.000492939 0.000613068 -0.006329549 -0.001790847 0.001496411 0.000509110 -0.000339480 -0.004290096 0.001430029 0.000080709 -0.000419745 -0.000173157 0.000754807 0.003153259 -0.000421798 0.001593956 0.000147676 -0.001801870 0.001089394 0.000779511 -0.003508628 -0.000051967 -0.002924990 0.001326960 -0.001194355 -0.003733817 -0.000402211 0.000815268 0.001107864 -0.000091115 0.002567145 -0.003189007 -0.002951362 -0.001945771 -0.002423544 -0.000312119 -0.002770624 0.003827051 0.000723117 -0.000754239 0.001201629 0.000475975 -0.003544665 0.058892116 0.015462676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.39092503552 -1194.39101090651 -0.000085870985 -1194.39099979294 0.000011113568 -1194.39101219174 -0.000012398806 -1194.39101243460 -0.000000242856 -1194.39101251546 -0.000000080857 -1194.39101252203 -0.000000006576 -1194.39101252234 -0.000000000303 -1194.39101252232 0.000000000012 -1194.39101252232 0.000000000000 -1194.39101252 10 1.179724438501e+03 -7.703441770958e+03 2.865773524970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312531 IEndB= 312531 NGot= 939524096 MDV= 939325238 LenX= 939325238 LenY= 939228076 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777949 -18.772105 -18.762193 -14.075285 -14.073771 -10.038597 -10.038501 -10.031132 -9.989118 -9.984926 -9.983963 -9.968046 -9.944243 -9.940712 -9.938818 -9.938588 -9.936616 -9.925978 -9.925427 -9.924774 -9.923293 -9.922609 -9.922545 -9.922039 -9.921417 -9.920881 -9.920605 -0.997291 -0.980666 -0.976560 -0.909229 -0.881303 -0.818585 -0.794737 -0.791153 -0.764639 -0.734915 -0.716396 -0.710883 -0.695781 -0.693436 -0.691262 -0.679061 -0.616151 -0.610714 -0.595911 -0.579214 -0.572300 -0.562596 -0.558502 -0.537115 -0.516936 -0.497661 -0.490590 -0.473295 -0.471452 -0.460625 -0.450035 -0.446791 -0.436828 -0.424945 -0.420750 -0.417557 -0.410000 -0.404563 -0.397645 -0.395668 -0.391906 -0.389749 -0.384847 -0.378230 -0.373951 -0.371940 -0.363267 -0.361210 -0.353319 -0.347220 -0.340449 -0.331262 -0.330914 -0.327568 -0.322589 -0.315872 -0.306900 -0.282287 -0.270218 -0.267187 -0.262155 -0.254765 -0.244508 -0.242746 -0.237271 -0.234115 -0.230718 -0.223742 -0.214413 -0.110374 -0.081337 -0.075979 -0.068771 -0.061737 -0.059889 -0.052489 -0.050015 -0.027869 -0.014864 0.036110 0.038329 0.043454 0.059136 0.060020 0.075261 0.080110 0.083780 0.090700 0.091883 0.108883 0.111110 0.116925 0.119636 0.122027 0.125471 0.129346 0.131157 0.131783 0.139627 0.142515 0.144110 0.152191 0.158180 0.159275 0.165351 0.174773 0.180137 0.188797 0.200784 0.204165 0.209336 0.213515 0.219307 0.224784 0.230144 0.239072 0.241722 0.248940 0.251081 0.254396 0.262222 0.264466 0.270144 0.273925 0.283095 0.289516 0.289753 0.291270 0.302706 0.306908 0.308168 0.314289 0.322453 0.329094 0.331390 0.337138 0.338357 0.342910 0.346631 0.348586 0.352883 0.354579 0.356270 0.361808 0.365720 0.366975 0.373326 0.376876 0.381211 0.384159 0.385626 0.387637 0.401669 0.404705 0.406495 0.411263 0.412364 0.414210 0.417227 0.420150 0.425380 0.427592 0.435979 0.437656 0.442518 0.446010 0.457730 0.464768 0.471776 0.475383 0.479370 0.492719 0.497121 0.506052 0.512049 0.516660 0.518770 0.525605 0.536937 0.544114 0.553458 0.565221 0.586242 0.587113 0.598979 0.602348 0.610824 0.612342 0.614172 0.625753 0.633404 0.638281 0.649994 0.658349 0.667660 0.679689 0.685228 0.691332 0.698036 0.708024 0.718814 0.735330 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-0.41698 0.15805 -0.13696 -0.11021 -0.64474 0.18416 0.15939 0.03652 -0.03531 -0.32332 -0.35337 0.17407 -0.08973 -0.33671 0.22068 0.27365 -0.10874 0.05360 -0.25168 -0.14895 0.52496 -0.06654 0.18408 -0.20081 -0.12849 -0.39775 0.32838 -0.63907 0.13275 0.04205 0.43928 -0.72600 -0.17694 0.33358 2.47387 -0.81799 0.39791 0.98232 1.20424 -0.02480 1.09218 0.03723 1.50769 -0.03610 0.11479 -0.35985 0.04044 -0.18413 0.44559 0.49275 -0.05082 -0.39179 -0.11690 -0.55470 0.12420 0.34402 0.07332 0.05774 -0.00012 0.32087 0.23132 0.22460 0.36923 -0.13887 -0.53289 0.45749 -0.55181 -0.12661 0.19562 -0.19920 0.34112 0.29956 0.19195 0.21698 -0.56376 -0.36285 0.03919 -0.07161 0.32840 0.05933 0.65569 -0.34633 -0.13802 0.02602 -1.55257 1.63792 -1.34156 0.80140 0.36454 0.06053 -1.56485 -0.55558 -1.52427 0.06790 2.26016 -0.21797 0.31308 -0.87671 0.82566 0.13694 -1.84259 0.14647 -0.93195 0.19337 -0.07715 -0.01202 0.08193 -0.02291 -0.03957 -0.06637 -0.01621 0.00712 0.09105 -0.00257 0.03430 0.01289 -0.01582 -0.00423 -0.00504 -0.08784 0.00599 -0.01128 -0.02225 0.05136 -0.03582 0.00232 0.02626 -0.00039 0.00087 -0.03740 0.00137 -0.01284 -0.00607 0.00076 0.00739 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.21483 0.78642 1.21530 1.29034 1.15147 0.40496 0.49212 0.35812 0.02046 0.01851 0.01829 1.13253 0.85914 0.97642 0.86147 1.11180 1.22885 1.03245 0.35607 0.38899 0.25886 1.13255 0.85910 0.97962 0.86010 1.14750 1.20116 1.02119 0.29500 0.34543 0.32240 1.13254 0.85913 0.97697 0.86970 1.10487 1.05479 1.21067 0.34558 0.31727 0.32772 1.15917 0.83094 0.81291 0.77854 1.07871 0.99538 1.01260 0.31891 0.15538 0.18044 1.15922 0.83093 0.81512 0.78164 1.03266 0.97799 1.06576 0.23568 0.14017 0.29223 1.17436 0.81388 0.75803 0.38130 0.91360 0.83962 0.82429 -0.12802 0.19438 -0.00805 1.17432 0.81394 0.75385 0.37461 0.87475 0.84997 0.86223 -0.12149 0.18941 -0.06610 1.17419 0.81406 0.72481 0.71252 0.84795 0.93332 0.93505 0.08246 0.22625 0.21664 1.17456 0.81404 0.78799 0.28207 0.81520 0.82495 0.83352 0.11658 0.14750 0.07321 1.17460 0.81397 0.79329 0.26678 0.88435 0.81732 0.75828 0.07015 0.13229 0.12248 1.17438 0.81403 0.76044 0.34569 0.85808 0.88579 0.82629 -0.12331 -0.12127 0.16266 1.17434 0.81395 0.75274 0.54331 0.95082 0.80786 0.87312 0.20476 0.16637 -0.04430 1.17439 0.81399 0.75783 0.55228 0.96536 0.77890 0.86999 0.17442 0.18337 0.00554 1.17460 0.81378 0.79499 0.30210 0.77823 0.76010 0.91773 0.15857 0.12695 0.06386 1.17452 0.81396 0.74609 0.70291 0.88090 0.80853 0.83703 0.02717 0.22044 0.02930 1.17438 0.81407 0.75408 0.55069 0.89448 0.79920 0.92499 -0.04094 0.19916 0.15000 1.17434 0.81391 0.75508 0.43410 0.92362 0.80893 0.88013 -0.21868 0.21034 -0.12191 1.17437 0.81402 0.75371 0.53870 0.91896 0.90157 0.79842 0.19705 0.06833 0.19697 1.17438 0.81404 0.75554 0.53699 0.87591 0.94919 0.78990 0.06046 0.18809 0.19124 1.17441 0.81413 0.75577 0.52856 0.88917 0.93266 0.78331 -0.00416 0.15041 0.18984 1.17442 0.81413 0.75602 0.53427 0.91324 0.90701 0.78418 0.15281 -0.02350 0.20856 1.17440 0.81390 0.75603 0.56524 0.93684 0.74818 0.92011 0.17192 0.21458 0.01967 1.17440 0.81401 0.75618 0.56288 0.91971 0.74137 0.94323 0.13823 0.21212 0.08663 1.17442 0.81416 0.75604 0.54034 0.90037 0.91406 0.78719 0.08287 0.04971 0.22217 1.17441 0.81413 0.75635 0.52578 0.92123 0.75826 0.92806 0.05221 0.23154 0.07524 1.17441 0.81414 0.75532 0.53262 0.93361 0.75976 0.91430 0.13089 0.23749 -0.02729 1.17445 0.81413 0.75969 0.53661 0.90762 0.74021 0.94359 -0.01167 0.22629 0.13256 0.50319 0.20228 0.50191 0.21544 0.50906 0.19933 0.50696 0.19796 0.51085 0.23033 0.51379 0.22846 0.51244 0.21748 0.51503 0.25118 0.51502 0.25191 0.51504 0.23197 0.51186 0.22454 0.51507 0.25064 0.51456 0.24547 0.51513 0.25043 0.51509 0.24974 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 40 41 42 43 Br O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.029191 -0.206583 -0.164045 -0.199245 -0.322965 -0.331402 0.236627 0.294516 -0.667255 0.130370 0.166482 0.417212 -0.242957 -0.276065 0.109074 -0.240846 -0.220112 0.340141 -0.362107 -0.335735 -0.214098 -0.221147 -0.320863 -0.348773 -0.241323 -0.237208 -0.225240 -0.223476 0.294523 0.282649 0.291617 0.295080 0.258817 0.257756 0.270078 0.233792 0.233071 0.252986 0.263599 0.234292 0.239961 0.234444 0.235167 0.00000 -5.81268327e-01 -7.92636096e-01 -6.55873970e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4774 -2.0147 -0.1667 2.5039 -159.6156 -175.8838 -162.1740 -0.2842 -2.9934 12.7867 6.2755 -9.9927 3.7171 -0.2842 -2.9934 12.7867 45.1601 108.3356 -232.1964 -16.6398 10.6577 -127.6860 86.7698 34.7448 -52.3118 -10.1691 -6258.7475 -2084.1798 -6013.3737 -568.8952 907.1928 -513.7133 540.6801 891.6971 404.7667 -1579.6334 -2036.5214 -1454.5289 276.2483 387.3063 -186.1010 0 -1194.3910125 4.625E-9 6.115E-5 4.6657177,-7.4293176,2.7635999,-0.2113013,-2.2255211,9.5065863 C01 [X(C22H15Br1N2O3)] -0.5812683 -0.7926361 -0.0655874 @ 0.000003415 -0.000000604 -0.000009588 0.000090308 -0.000084616 0.000127136 -0.000160932 -0.000100538 -0.000036013 0.000049677 -0.000018809 0.000029630 -0.000010605 0.000054414 -0.000108804 0.000129040 -0.000022669 -0.000133669 0.000070951 -0.000015300 0.000055234 -0.000113144 -0.000051644 0.000058978 0.000050974 -0.000156340 -0.000106569 -0.000198882 0.000111505 -0.000076685 0.000187044 0.000212084 0.000263437 -0.000016128 -0.000021300 0.000011079 0.000017284 0.000034916 -0.000051955 0.000044114 0.000000365 0.000014135 -0.000070835 0.000039519 0.000010923 -0.000016103 -0.000030703 0.000069721 -0.000036282 -0.000001421 -0.000032844 -0.000167885 -0.000011174 0.000012775 0.000009960 -0.000026444 -0.000001311 0.000030954 0.000034770 0.000009315 0.000020725 0.000005084 0.000008528 -0.000015989 -0.000016872 -0.000013539 0.000093666 -0.000003052 -0.000065364 0.000047544 -0.000001935 -0.000007357 -0.000015355 0.000010107 -0.000012649 -0.000050160 0.000009668 0.000055681 0.000007780 -0.000002668 -0.000031326 0.000052187 -0.000001800 -0.000002500 -0.000006304 0.000022676 0.000016688 0.000010934 0.000054970 -0.000012414 0.000000571 -0.000009590 0.000003537 -0.000015476 -0.000012023 -0.000006734 0.000001270 0.000001053 0.000006214 -0.000003226 0.000006808 -0.000008557 0.000004215 0.000001436 -0.000012627 -0.000005249 -0.000000205 -0.000008611 0.000000685 0.000002366 -0.000004065 -0.000014502 -0.000014542 -0.000017996 -0.000008771 -0.000000544 0.000010038 -0.000002259 -0.000000394 -0.000001872 0.000010956 0.000005971 -0.000008358 0.000002043 -0.000003677 0.000010900 -0.000008210 0.000001153 -0.000002541 420.15099999999967 AuxInfo=1/0/N:28,25,26,27,21,22,23,24,19,20,17,14,13,9,18,16,12,8,7,10,11,15,1,5,6,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43BrO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s5s9;s3s6s9;s5;s7;s8;s4s6;s1s13;s14s16;s15;s12;s12;s19;s20;s18;s18;s21s22;s23;s24;s26s27;s9;s9;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000212747 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H15BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.15099999999967 0 1 AuxInfo=1/0/N:28,25,26,27,21,22,23,24,19,20,17,14,13,9,18,16,12,8,7,10,11,15,1,5,6,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43BrO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s5s9;s3s6s9;s5;s7;s8;s4s6;s1s13;s14s16;s15;s12;s12;s19;s20;s18;s18;s21s22;s23;s24;s26s27;s9;s9;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12951.inp" -scrdir="/scratch/" chk=000212747-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 000212747 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000307 0.000076 0.089165 0.026378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.701923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2463.5527358965 311 727 311 96 96 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 43 43 43 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 0 0 0 0 420.15099999999967 AuxInfo=1/0/N:28,25,26,27,21,22,23,24,19,20,17,14,13,9,18,16,12,8,7,10,11,15,1,5,6,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43BrO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s5s9;s3s6s9;s5;s7;s8;s4s6;s1s13;s14s16;s15;s12;s12;s19;s20;s18;s18;s21s22;s23;s24;s26s27;s9;s9;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.527696 0.000000 8.272120 4.036080 0.000000 6.854035 6.273931 3.892956 0.000000 5.359381 2.350169 4.258819 4.920707 0.000000 6.224317 4.034248 2.354029 2.365722 2.910011 0.000000 4.245414 3.655456 4.390349 4.173442 1.440273 2.487277 0.000000 4.777745 4.324020 3.627243 2.897759 2.504575 1.447138 1.424789 0.000000 6.659219 2.444411 2.453680 4.820962 2.495047 2.485055 2.835795 2.830266 0.000000 6.482653 1.260057 3.462647 5.283510 1.416050 2.984326 2.493297 3.104283 1.533915 0.000000 7.072493 3.367441 1.252514 3.549845 3.110016 1.431306 3.148632 2.492917 1.529715 2.501396 0.000000 5.611915 2.843367 5.500216 5.842874 1.456058 4.123027 2.480394 3.679007 3.858404 2.493528 4.435363 0.000000 2.911656 4.685675 5.737390 5.107231 2.456917 3.782351 1.419118 2.458452 4.010507 3.622968 4.490042 2.969218 0.000000 4.240017 5.698828 4.553151 2.874340 3.787516 2.487633 2.454403 1.417384 3.991456 4.455685 3.574333 4.845189 2.823382 0.000000 7.038050 5.144313 2.849718 1.257642 4.087854 1.464506 3.652997 2.513497 3.844715 4.248446 2.506503 5.060121 4.838250 3.085695 0.000000 1.959930 5.967099 6.342904 5.060866 3.743905 4.264491 2.439836 2.817826 4.891833 4.821071 5.150871 4.317717 1.403331 2.427265 5.126156 0.000000 2.924949 6.411992 5.863370 4.106049 4.282900 3.781998 2.843107 2.459577 4.903730 5.178110 4.800516 5.114071 2.455972 1.409048 4.418848 1.411328 0.000000 8.308730 5.178278 2.946835 2.414089 4.645945 2.514685 4.626323 3.755238 4.396518 4.596063 3.030601 5.412888 5.913454 4.535018 1.490337 6.401524 5.833317 0.000000 5.638616 4.039595 6.117111 5.631628 2.471175 4.436289 2.993888 3.969590 4.878895 3.648876 5.095747 1.416378 3.326354 4.961601 5.022590 4.441958 5.165707 5.312219 0.000000 6.304617 2.918617 6.393756 7.211285 2.499183 5.342877 3.644369 4.928616 4.524902 3.053799 5.395417 1.414908 3.902375 6.087420 6.363711 5.285469 6.248524 6.616081 2.455363 0.000000 6.343030 4.998473 7.432635 6.867842 3.767366 5.823252 4.343327 5.358213 6.188544 4.848426 6.458205 2.446377 4.433941 6.268989 6.305521 5.480361 6.327696 6.454384 1.410952 2.831472 0.000000 6.945222 4.143649 7.657267 8.206116 3.783538 6.535321 4.813229 6.099640 5.912433 4.416360 6.693307 2.441524 4.882011 7.190581 7.411086 6.184818 7.238050 7.554896 2.823551 1.411954 2.444724 0.000000 8.597707 4.297343 3.130119 3.644508 4.198695 2.969918 4.612775 4.143137 4.194897 4.015756 3.148963 4.742895 5.951438 5.228884 2.549095 6.718074 6.432407 1.420174 4.716950 5.782624 5.744402 6.637625 0.000000 9.423465 6.516141 3.859389 2.891802 6.061232 3.768687 5.967200 4.978086 5.684991 5.989428 4.233700 6.786509 7.201300 5.522432 2.492133 7.550542 6.826378 1.419655 6.569227 7.991029 7.623601 8.868429 2.456332 0.000000 6.965386 5.045506 8.119769 8.065465 4.283107 6.744912 5.101297 6.285042 6.629187 5.162995 7.155349 2.827324 5.108795 7.274610 7.394305 6.273659 7.277820 7.493104 2.449466 2.454419 1.414272 1.413961 6.629484 8.713712 0.000000 9.919891 5.068390 4.119649 4.813205 5.361532 4.367487 5.936681 5.547516 5.356703 5.076924 4.386566 5.693995 7.255091 6.624250 3.830238 8.072309 7.817909 2.449617 5.588561 6.570503 6.392779 7.255893 1.409221 2.828190 7.184376 0.000000 10.645342 7.043253 4.689869 4.274983 6.916029 4.943462 7.040244 6.195439 6.583045 6.742568 5.214541 7.482039 8.311429 6.858857 3.793359 8.778368 8.146425 2.450529 7.223205 8.577234 8.126999 9.340268 2.831306 1.408309 9.145244 2.452009 0.000000 10.871047 6.420670 4.799397 5.069120 6.622150 5.185399 7.029139 6.434614 6.444725 6.357930 5.278106 7.012947 8.336866 7.332635 4.316458 9.009875 8.582859 2.828498 6.799537 7.952529 7.579132 8.617245 2.447494 2.445715 8.455643 1.414940 1.415834 0.000000 7.615779 2.546421 2.555816 5.658696 3.393265 3.396243 3.905556 3.904383 1.098398 2.144550 2.138679 4.628900 5.020254 5.006143 4.628937 5.912127 5.924549 4.976996 5.743747 5.063302 6.983113 6.434686 4.668895 6.171097 7.283312 5.653443 6.938028 6.714215 0.000000 5.906130 3.233136 3.173796 4.975512 2.728991 2.780415 2.624499 2.639988 1.105330 2.190999 2.179818 4.137154 3.523056 3.529977 4.217596 4.232745 4.253391 5.062319 5.161600 4.801340 6.486641 6.204592 5.062004 6.327055 6.934108 6.311092 7.359138 7.353462 1.801959 0.000000 3.020357 4.698272 6.466997 6.105181 2.657973 4.657645 2.173448 3.445008 4.509018 3.837840 5.217708 2.721670 1.092866 3.916182 5.749031 2.179137 3.448988 6.693728 3.181574 3.320842 4.047529 4.161257 6.542041 8.024842 4.475101 7.763703 9.048634 8.935994 5.423621 4.072331 0.000000 5.096494 6.382738 4.497684 2.363873 4.666697 2.696783 3.437957 2.166987 4.484383 5.164285 3.760702 5.774521 3.914266 1.090937 2.890651 3.420563 2.171555 4.377827 5.834673 7.049443 7.145745 8.164568 5.325930 5.137151 8.213056 6.678957 6.530058 7.195935 5.407531 4.091899 5.007062 0.000000 3.035426 7.488977 6.670285 4.577203 5.375781 4.661405 3.936042 3.449354 5.873993 6.247681 5.691974 6.175986 3.446254 2.176290 5.119403 2.183924 1.092936 6.571689 6.147882 7.297051 7.244167 8.241400 7.308049 7.425132 8.223221 8.681760 8.782392 9.343325 6.858228 5.167431 4.353339 2.507854 0.000000 5.455417 4.496090 5.778106 4.705929 2.680621 3.871381 2.780154 3.420869 4.868448 3.892445 4.783258 2.179375 3.226605 4.288091 4.236026 4.105959 4.584204 4.609433 1.095282 3.445526 2.179763 3.918804 4.243495 5.796244 3.443607 5.208393 6.539712 6.289277 5.825228 5.126369 3.411748 5.065564 5.515658 0.000000 6.631331 2.529297 6.287502 7.622516 2.730495 5.542469 3.927545 5.183480 4.224503 2.847007 5.336242 2.178551 4.225664 6.363715 6.708302 5.611284 6.557778 6.983498 3.444826 1.092331 3.923738 2.179032 6.146552 8.380017 3.444937 6.942290 8.977125 8.341973 4.576786 4.470981 3.648511 7.311668 7.609601 4.346756 0.000000 6.686135 5.968456 8.063205 7.036196 4.640682 6.341559 5.028449 5.887458 7.031139 5.766667 7.128107 3.436611 5.064278 6.663601 6.610015 5.925528 6.683720 6.712405 2.171158 3.926656 1.095199 3.439915 6.087346 7.752331 2.181647 6.648412 8.205755 7.707693 7.870924 7.326759 4.768766 7.470710 7.511482 2.504063 5.018905 0.000000 7.676618 4.663751 8.431713 9.242454 4.665917 7.476691 5.740614 7.056633 6.597699 5.114822 7.506643 3.431761 5.751402 8.154066 8.408372 7.052233 8.164013 8.515794 3.918786 2.170309 3.438742 1.095245 7.534272 9.831598 2.179381 8.074410 10.250794 9.453151 6.993180 6.880940 4.939951 9.142432 9.159788 5.014025 2.502160 4.347925 0.000000 7.934591 3.283279 3.085345 3.959359 3.202848 2.672184 3.828094 3.647162 3.473203 3.023440 2.764773 3.714120 5.167114 4.906138 2.789454 6.089995 6.003393 2.189321 3.856059 4.708225 4.934640 5.616711 1.095160 3.452189 5.721418 2.170078 3.926281 3.436899 4.008855 4.361634 5.653540 5.216587 6.968976 3.553249 5.051440 5.425496 6.501485 0.000000 9.428447 7.284689 4.281194 2.606460 6.623608 4.056392 6.305745 5.150019 6.151908 6.623797 4.646126 7.439189 7.449681 5.417562 2.667365 7.600596 6.703607 2.170481 7.195018 8.708992 8.292339 9.626244 3.440580 1.094718 9.448921 3.922677 2.184926 3.445462 6.678925 6.647638 8.360520 4.838184 7.157948 6.333863 9.096287 8.379231 10.619436 4.347529 0.000000 7.708045 6.039610 9.167803 9.018605 5.378299 7.799564 6.166017 7.339089 7.713373 6.234334 8.228544 3.922536 6.090525 8.284347 8.381070 7.189311 8.225470 8.417330 3.441930 3.445911 2.180965 2.180990 7.520840 9.581670 1.095212 7.959413 9.932576 9.189536 8.341814 8.023141 5.404843 9.218127 9.129510 4.349151 4.349166 2.516221 2.513283 6.661160 10.331511 0.000000 10.312514 4.848908 4.703147 5.759841 5.471092 5.025930 6.275123 6.113748 5.623291 5.116145 4.906948 5.603728 7.562696 7.303228 4.715455 8.518644 8.426115 3.440474 5.554217 6.279039 6.196768 6.842716 2.170801 3.923028 6.813035 1.094874 3.445167 2.181456 5.826094 6.639303 7.932788 7.479546 9.352071 5.371513 6.629470 6.499085 7.566965 2.492035 5.017460 7.518886 0.000000 11.528692 8.120360 5.567723 4.952496 7.988862 5.897967 8.051289 7.134901 7.588412 7.816956 6.178045 8.558400 9.296520 7.680473 4.664069 9.682112 8.964569 3.442792 8.250623 9.664318 9.119203 10.404629 3.926409 2.173021 10.164086 3.444451 1.095110 2.181160 7.912348 8.336033 10.065764 7.244863 9.520858 7.528099 10.072089 9.131377 11.317025 5.021383 2.520185 10.920819 4.350607 0.000000 11.897226 7.146999 5.732156 6.140211 7.534869 6.256668 8.034854 7.501979 7.375840 7.223396 6.274207 7.822432 9.337590 8.422221 5.411972 10.053119 9.660929 3.924153 7.585296 8.665241 8.239801 9.231770 3.438961 3.438028 9.042988 2.179525 2.181060 1.095669 7.563174 8.328261 9.886302 8.289719 10.426076 7.139766 9.052136 8.325774 10.009777 4.338973 4.353057 9.698176 2.512433 2.512555 0.000000 C22H15BrN2O3 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 0 0 0 0 420.15099999999967 AuxInfo=1/0/N:28,25,26,27,21,22,23,24,19,20,17,14,13,9,18,16,12,8,7,10,11,15,1,5,6,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43BrO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s2s5s9;s3s6s9;s5;s7;s8;s4s6;s1s13;s14s16;s15;s12;s12;s19;s20;s18;s18;s21s22;s23;s24;s26s27;s9;s9;s13;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2041125 0.1018538 0.0822837 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= 19503 NPrTT= 100746 LenC2= 17009 LenP2D= 53214. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 4.61D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 302 302 302 302 302 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1193.84470044253 -1193.16455819994 0.680142242590 -1193.99933192193 -0.834773721988 -1194.37511589070 -0.375783968774 -1194.38203139785 -0.006915507149 -1194.38958938322 -0.007557985366 -1194.39075043951 -0.001161056291 -1194.39089772193 -0.000147282419 -1194.39096481725 -0.000067095325 -1194.39096825131 -0.000003434060 -1194.39096903337 -0.000000782055 -1194.39096921355 -0.000000180188 -1194.39096923127 -0.000000017714 -1194.39096923380 -0.000000002529 -1194.39096923411 -0.000000000312 -1194.39096923410 0.000000000004 -1194.39096923415 -0.000000000051 -1194.39096923 17 1.179724540844e+03 -7.703441279461e+03 2.865773033486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 313039 IEndB= 313039 NGot= 939524096 MDV= 939324730 LenX= 939324730 LenY= 939227568 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523351 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= 770000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 130 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 6.98D+02 1.12D+01. AX will form 130 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.22D+02 2.94D+00. 129 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 8.63D-01 1.57D-01. 129 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 9.65D-04 3.13D-03. 115 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.19D-07 4.22D-05. 23 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.02D-11 4.75D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 5.53D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 658 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.990 2.378 297.874 6.917 10.746 198.044 595.154 16.582 622.168 41.617 70.439 394.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8696.500S 2017-11-18T05:07:28.000+01:00 -18.77796 -18.77210 -18.76220 -14.07530 -14.07378 -10.03860 -10.03851 -10.03114 -9.98912 -9.98492 -9.98395 -9.96805 -9.94423 -9.94071 -9.93881 -9.93859 -9.93662 -9.92598 -9.92542 -9.92478 -9.92330 -9.92261 -9.92255 -9.92204 -9.92142 -9.92089 -9.92061 -0.99730 -0.98067 -0.97657 -0.90923 -0.88131 -0.81858 -0.79474 -0.79115 -0.76464 -0.73492 -0.71640 -0.71089 -0.69578 -0.69344 -0.69126 -0.67906 -0.61615 -0.61072 -0.59591 -0.57922 -0.57230 -0.56260 -0.55850 -0.53711 -0.51694 -0.49766 -0.49059 -0.47330 -0.47146 -0.46063 -0.45004 -0.44679 -0.43683 -0.42495 -0.42075 -0.41756 -0.41000 -0.40457 -0.39765 -0.39567 -0.39191 -0.38975 -0.38485 -0.37823 -0.37395 -0.37194 -0.36327 -0.36121 -0.35332 -0.34722 -0.34045 -0.33126 -0.33092 -0.32757 -0.32259 -0.31587 -0.30690 -0.28229 -0.27022 -0.26719 -0.26215 -0.25476 -0.24451 -0.24275 -0.23727 -0.23412 -0.23072 -0.22375 -0.21441 -0.11038 -0.08134 -0.07598 -0.06877 -0.06174 -0.05989 -0.05249 -0.05001 -0.02787 -0.01487 0.03609 0.03827 0.04341 0.05912 0.05999 0.07526 0.08009 0.08378 0.09070 0.09187 0.10889 0.11110 0.11691 0.11963 0.12202 0.12547 0.12934 0.13115 0.13178 0.13962 0.14251 0.14411 0.15218 0.15818 0.15927 0.16535 0.17478 0.18013 0.18880 0.20079 0.20417 0.20934 0.21350 0.21929 0.22477 0.23014 0.23906 0.24172 0.24895 0.25109 0.25440 0.26221 0.26446 0.27013 0.27390 0.28302 0.28953 0.28976 0.29126 0.30270 0.30689 0.30815 0.31431 0.32247 0.32911 0.33140 0.33714 0.33837 0.34291 0.34664 0.34858 0.35287 0.35456 0.35625 0.36181 0.36571 0.36695 0.37331 0.37687 0.38123 0.38415 0.38563 0.38761 0.40166 0.40467 0.40649 0.41126 0.41236 0.41421 0.41723 0.42013 0.42540 0.42760 0.43598 0.43765 0.44250 0.44600 0.45771 0.46478 0.47177 0.47537 0.47936 0.49270 0.49713 0.50606 0.51203 0.51662 0.51878 0.52559 0.53690 0.54410 0.55342 0.56523 0.58625 0.58711 0.59897 0.60234 0.61088 0.61233 0.61416 0.62575 0.63341 0.63828 0.65001 0.65836 0.66766 0.67970 0.68522 0.69133 0.69805 0.70803 0.71881 0.73533 0.74486 0.75247 0.77416 0.78660 0.82146 0.83572 0.85270 0.87085 0.87854 0.88716 0.89961 0.90397 0.90717 0.91532 0.92779 0.93191 0.94067 0.94602 0.95131 0.96490 0.96699 0.98018 0.99033 0.99733 1.00906 1.01881 1.04147 1.05986 1.07166 1.07835 1.09963 1.11079 1.11800 1.12415 1.13291 1.15407 1.17286 1.18486 1.19343 1.20947 1.25342 1.27952 1.29433 1.33692 1.34894 1.36693 1.40887 1.47972 1.48621 1.51496 1.59088 1.65907 1.71379 1.73069 7.61740 22.24759 22.31948 22.33210 22.38245 22.47823 22.50293 22.52326 22.52986 22.54399 22.54714 22.56470 22.57816 22.61201 22.62184 22.64080 22.64522 22.66535 22.67060 22.67986 22.75246 22.75716 22.76738 31.51578 31.55506 41.51763 41.54679 41.55196 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 40 41 42 43 Br O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.029162 -0.206556 -0.164035 -0.199209 -0.322994 -0.331316 0.236484 0.294522 -0.667175 0.130375 0.166370 0.417265 -0.242752 -0.276002 0.108983 -0.240973 -0.220046 0.340017 -0.362107 -0.335733 -0.214160 -0.221169 -0.320803 -0.348688 -0.241319 -0.237207 -0.225256 -0.223463 0.294540 0.282612 0.291543 0.295048 0.258808 0.257775 0.270101 0.233822 0.233088 0.253004 0.263592 0.234286 0.239957 0.234454 0.235159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O N N C C C C C C C C C C C C C C C C C C C C C C 0.029162 -0.206556 -0.164035 -0.199209 -0.322994 -0.331316 0.236484 0.294522 -0.090024 0.130375 0.166370 0.417265 0.048790 0.019046 0.108983 -0.240973 0.038761 0.340017 -0.104332 -0.065633 0.019662 0.011919 -0.067800 -0.085096 -0.007033 0.002750 0.009198 0.011696 0.00000 -5.13601726e-01 4.79501781e-01 -6.90422519e-01 3.44990394e+02 2.37802846e+00 2.97873794e+02 6.91668897e+00 1.07463093e+01 1.98044425e+02 -7.2716 -5.3543 -0.2504 -0.0006 -0.0005 0.0005 14.5023 21.9743 40.6627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4258 21.9298 40.6576 41.5529 45.4113 57.7665 60.0244 92.0928 104.6141 123.6940 138.1118 150.9281 177.9310 191.6501 205.0990 233.8001 258.7887 268.1671 293.9395 318.2625 352.1857 369.9895 390.6961 403.9002 404.6967 414.6670 445.4936 460.5938 469.4465 482.2761 506.2656 512.1397 548.5063 571.8106 595.9762 612.9086 614.3438 625.9540 636.8657 664.1610 668.5985 690.2724 694.5914 703.0857 724.4090 733.8716 744.2802 765.5660 792.9389 814.3976 840.9969 849.8737 855.5761 879.8602 903.2404 915.1641 940.8591 948.8482 952.7748 971.4732 972.6108 974.2931 986.7151 989.5293 989.8365 995.5670 1005.3836 1016.0290 1026.9306 1040.9953 1079.2745 1084.8896 1089.8569 1099.4077 1133.1955 1174.6570 1175.8943 1182.6134 1184.5419 1193.3375 1197.6984 1228.5564 1244.0235 1261.6102 1276.0163 1289.5971 1291.6693 1317.5910 1321.9021 1367.1382 1384.2252 1387.9898 1389.0468 1436.6875 1437.8129 1442.4276 1471.3353 1477.1941 1481.1428 1568.4373 1577.6270 1582.8268 1595.1321 1602.3918 1603.9832 1610.0847 1616.0629 1639.0466 3022.4837 3133.0018 3133.1949 3138.3638 3141.3226 3141.9120 3151.4991 3153.4595 3162.7711 3168.2011 3172.5883 3172.9965 3173.5752 3185.8595 3202.8044 7.1108 6.3789 4.4268 5.6285 6.7014 7.7068 6.2584 5.6962 6.9857 8.7594 7.6342 6.6058 7.1046 6.0174 5.4958 7.4680 7.3901 5.1538 7.9900 7.2730 9.0180 6.7132 4.2350 2.8183 2.8454 4.7341 3.8578 6.0916 4.9071 3.3033 3.7803 5.0065 5.4595 5.7194 5.4409 6.4396 6.3112 6.1156 6.0911 6.0506 6.8026 3.6449 1.9937 1.9218 4.2080 6.2615 4.5225 1.7754 2.3524 1.4835 1.2532 5.7825 1.2549 1.4765 4.3183 1.4504 1.5951 1.3755 2.7023 5.4437 1.5824 3.6201 1.4021 5.7320 6.1567 1.3405 1.3474 3.4478 2.1378 2.5536 2.0440 1.6394 1.5889 1.8138 1.8456 1.0508 1.0578 1.4874 1.3548 1.4954 1.7968 4.0317 4.0130 1.5984 1.7712 2.1341 4.9664 1.3243 1.3979 9.3789 8.5085 6.7825 5.1013 2.0900 1.1419 2.2637 2.6753 2.2582 2.3005 8.5965 7.1800 6.9682 6.6209 7.8164 7.2780 6.6878 7.8524 11.6686 1.0653 1.0854 1.0854 1.0979 1.0890 1.0884 1.0926 1.0944 1.0966 1.0992 1.0918 1.1014 1.0921 1.0970 1.0954 0.0009 0.0018 0.0043 0.0057 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