Gaussian 09 GINC-KIMIK2073 CBGUSER 000277920 EM64L-G09RevD.01 25-Mar-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 266.0491999999998 0 1 AuxInfo=1/0/N:16,7,8,5,6,11,13,10,15,4,9,12,14,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:32BrO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s1s10;s11;s3s12s13;s2s3;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9163.inp" -scrdir="/scratch/" chk=000277920.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277920 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 16 16 12 15 14 15 29 5 6 9 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 26 13 27 14 14 28 16 30 31 32 1.9061 1.2139 1.4232 1.4169 1.0272 1.5504 1.5507 1.5098 1.1166 1.5375 1.1042 1.1016 1.5378 1.1034 1.1025 1.538 1.1017 1.1043 1.1018 1.1042 1.404 1.4042 1.3899 1.0924 1.3939 1.0914 1.411 1.4069 1.0973 1.5033 1.0983 1.1037 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 4 4 10 9 9 12 9 9 13 1 1 10 11 11 14 3 3 12 2 2 3 15 15 15 30 30 31 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 29 29 6 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 12 26 26 13 27 27 10 14 14 14 28 28 12 13 13 3 16 16 30 31 32 31 32 32 125.0537 117.3327 117.6136 106.898 111.7599 108.4553 112.2322 108.227 109.1336 106.8341 111.1784 110.8726 110.5691 111.5226 105.9338 107.1999 109.8331 111.9154 110.6673 111.3478 105.9165 106.2465 111.5842 110.5351 111.649 110.4812 106.4098 106.3274 111.574 110.5351 111.5927 110.5077 106.3688 120.6499 120.3068 119.0432 119.5599 119.7814 120.6587 121.3697 119.8173 118.8129 120.5291 117.6689 121.802 119.8944 120.1061 119.9996 117.9675 123.7018 118.3307 122.7662 123.8061 113.4278 112.6126 109.6875 112.5724 106.8116 108.0286 106.8062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 29 29 14 14 29 29 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 11 11 4 4 10 10 9 9 26 26 9 9 27 27 1 1 10 10 11 11 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 12 13 12 13 2 16 2 16 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 10 11 10 11 10 11 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 12 26 12 26 13 27 13 27 1 14 1 14 14 28 14 28 3 13 3 13 3 12 3 12 30 31 32 30 31 32 179.995 -0.0068 0.008 -179.9938 0.0005 -179.9924 179.9875 -0.0054 10.6263 -110.0963 132.3341 133.7899 13.0673 -104.5023 -105.8612 133.4163 15.8466 5.4532 -114.8388 127.8167 -117.4168 122.2911 4.9466 122.0921 1.8 -115.5445 -63.2122 116.6786 56.8712 -123.238 176.8363 -3.2729 -22.684 -144.5898 97.2063 98.4265 -23.4793 -141.6832 -143.9805 94.1137 -24.0902 -19.4536 -141.3367 100.5171 100.306 -21.5772 -139.7234 -142.1698 95.947 -22.1992 26.0933 147.9646 -93.8951 147.9579 -90.1709 27.9695 -93.8319 28.0393 146.1797 179.9421 -0.0545 0.0499 -179.9467 -179.9233 0.0688 -0.0308 179.9614 179.9673 -0.0363 -0.0362 179.9602 -0.0032 179.9997 -179.9954 0.0075 -0.0029 179.9988 -179.9994 0.0023 -179.9807 0.0175 0.0164 -179.9854 119.0261 0.2234 -118.547 -60.9811 -179.7838 61.4458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8128 NPrTT= 40555 LenC2= 7306 LenP2D= 24160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 4.22D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00141 0.00267 0.00566 0.01279 0.01428 0.01481 0.01558 0.01652 0.01803 0.01849 0.01956 0.02083 0.02102 0.02114 0.02164 0.02370 0.02455 0.03750 0.03962 0.04241 0.04458 0.04639 0.04945 0.05007 0.05296 0.05375 0.05641 0.06468 0.06876 0.06942 0.07172 0.07331 0.07505 0.08680 0.09132 0.09765 0.11542 0.12307 0.15348 0.15562 0.15975 0.16021 0.16050 0.16108 0.16690 0.17869 0.19671 0.21471 0.22088 0.22606 0.23300 0.23541 0.23698 0.24388 0.25061 0.26079 0.26719 0.27783 0.28161 0.28695 0.29561 0.31548 0.32086 0.32303 0.33190 0.33209 0.33342 0.33424 0.33485 0.33550 0.33636 0.33715 0.33956 0.34012 0.34508 0.34559 0.34709 0.36748 0.38509 0.41389 0.42771 0.43237 0.44173 0.44851 0.46534 0.47230 0.53710 0.58574 0.90368 RFO step: Lambda=-2.60590412D-08. 1 2 0.00078114 0.00000082 0.00000110 0.00000077 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 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 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 3.74561 2.39325 2.67826 2.64166 1.93647 2.94469 2.94360 2.87419 2.09648 2.94218 2.09274 2.08712 2.93727 2.08724 2.09315 2.96633 2.08738 2.08867 2.08929 2.08725 2.68439 2.67607 2.64931 2.06829 2.66177 2.07207 2.69173 2.68779 2.06292 2.88507 2.08569 2.08561 2.08568 2.24307 2.00277 2.03734 1.77945 2.01095 1.88505 2.01183 1.88320 1.88588 1.82818 1.90583 1.96008 1.92763 1.97305 1.86916 1.82139 1.96246 1.90693 1.97415 1.92836 1.87060 1.84869 1.94244 1.92892 1.95435 1.92582 1.86481 1.84658 1.92293 1.94832 1.92345 1.95787 1.86562 2.10912 2.12258 2.05148 2.09924 2.09981 2.08413 2.13274 2.07941 2.07103 2.05591 2.08802 2.13925 2.10311 2.12243 2.05765 2.09000 2.15264 2.04054 2.16188 2.12507 1.99624 1.98976 1.90055 1.90051 1.89963 1.89945 1.87032 -3.14134 0.00031 0.00004 -3.14150 0.00031 -3.14135 -3.14106 0.00046 0.68065 -1.38410 2.82848 2.87267 0.80791 -1.26269 -1.30074 2.91769 0.84708 -0.70492 -2.85100 1.35758 -2.89635 1.24076 -0.83385 1.27785 -0.86823 -2.94284 -1.03413 2.10803 1.03220 -2.10883 3.13973 -0.00130 -0.39978 -2.52781 1.68625 1.65012 -0.47791 -2.54704 -2.53920 1.61595 -0.45318 0.46287 -1.61590 2.59728 2.60132 0.52255 -1.54745 -1.58490 2.61951 0.54951 -0.03884 2.03959 -2.16713 2.08154 -2.12321 -0.04675 -2.12690 -0.04847 2.02800 -3.14095 0.00055 0.00010 -3.14159 3.14089 -0.00062 -0.00016 3.14151 -3.14143 0.00001 0.00026 -3.14149 0.00010 -3.14142 -3.14157 0.00009 -0.00018 3.14137 3.14157 -0.00007 3.14156 0.00002 -0.00011 3.14154 3.14116 1.01641 -1.01752 -0.00036 -2.12512 2.12414 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00007 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00006 -0.00006 0.00003 0.00003 0.00007 -0.00001 0.00007 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00008 0.00004 -0.00002 0.00000 0.00003 0.00004 0.00000 -0.00006 0.00008 0.00003 -0.00003 -0.00002 -0.00005 -0.00003 0.00002 -0.00001 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00006 -0.00002 -0.00001 -0.00005 -0.00006 0.00009 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00007 0.00002 -0.00005 -0.00019 -0.00023 -0.00018 -0.00022 -0.00027 -0.00022 -0.00025 -0.00029 -0.00024 -0.00037 -0.00033 -0.00039 -0.00027 -0.00023 -0.00029 -0.00033 -0.00030 -0.00035 0.00015 0.00014 0.00004 0.00004 0.00015 0.00014 0.00066 0.00065 0.00067 0.00069 0.00068 0.00069 0.00067 0.00066 0.00068 0.00079 0.00085 0.00086 0.00078 0.00083 0.00085 0.00085 0.00090 0.00091 -0.00089 -0.00096 -0.00092 -0.00094 -0.00101 -0.00097 -0.00097 -0.00104 -0.00100 -0.00001 -0.00006 0.00000 -0.00005 0.00001 0.00006 0.00001 0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00005 0.00003 -0.00005 -0.00003 -0.00005 -0.00003 0.00245 0.00255 0.00252 0.00252 0.00262 0.00259 0.00014 -0.00003 0.00000 0.00007 -0.00001 0.00006 -0.00010 0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00005 0.00000 0.00011 0.00001 0.00002 -0.00006 0.00004 -0.00006 0.00001 0.00004 -0.00002 0.00005 -0.00004 0.00008 -0.00009 0.00000 0.00000 -0.00003 0.00001 0.00012 -0.00009 0.00002 0.00006 0.00001 -0.00001 0.00001 -0.00009 0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00009 -0.00002 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00006 -0.00002 0.00007 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00006 -0.00005 0.00009 -0.00004 -0.00023 0.00015 0.00014 -0.00014 -0.00004 0.00014 0.00005 -0.00003 -0.00002 -0.00010 -0.00035 -0.00028 -0.00028 -0.00021 -0.00014 -0.00015 -0.00002 -0.00017 -0.00018 -0.00005 -0.00027 -0.00027 -0.00014 0.00006 0.00002 0.00009 0.00008 0.00004 0.00011 0.00015 0.00011 0.00018 0.00001 0.00006 0.00001 0.00006 0.00003 0.00008 0.00018 0.00017 0.00021 0.00018 0.00017 0.00022 0.00015 0.00014 0.00019 0.00005 0.00006 0.00005 0.00014 0.00014 0.00013 0.00002 0.00003 0.00002 -0.00012 -0.00009 -0.00003 -0.00014 -0.00010 -0.00005 -0.00017 -0.00014 -0.00008 -0.00007 0.00010 -0.00012 0.00005 -0.00001 -0.00007 0.00004 -0.00002 0.00014 0.00012 -0.00002 -0.00004 0.00004 -0.00004 0.00010 0.00001 -0.00014 -0.00006 -0.00012 -0.00004 0.00004 -0.00004 0.00012 0.00004 -0.00002 0.00020 -0.00013 -0.00009 0.00013 -0.00020 0.00015 -0.00005 -0.00003 0.00007 -0.00001 0.00011 -0.00012 0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00004 -0.00001 0.00001 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0.00080 0.00086 0.00084 0.00090 0.00091 0.00092 0.00098 0.00098 0.00087 0.00093 0.00093 -0.00101 -0.00105 -0.00095 -0.00108 -0.00112 -0.00102 -0.00114 -0.00118 -0.00108 -0.00008 0.00003 -0.00012 -0.00001 0.00001 -0.00001 0.00004 0.00003 0.00014 0.00011 0.00002 -0.00001 0.00005 -0.00003 0.00007 -0.00001 -0.00009 -0.00004 -0.00006 -0.00001 -0.00001 -0.00007 0.00007 0.00001 0.00243 0.00275 0.00239 0.00243 0.00275 0.00239 3.74576 2.39320 2.67824 2.64173 1.93645 2.94480 2.94348 2.87419 2.09647 2.94216 2.09272 2.08714 2.93723 2.08724 2.09316 2.96628 2.08738 2.08866 2.08925 2.08726 2.68438 2.67610 2.64930 2.06828 2.66174 2.07207 2.69170 2.68785 2.06292 2.88519 2.08571 2.08565 2.08558 2.24310 2.00274 2.03734 1.77942 2.01086 1.88513 2.01183 1.88335 1.88579 1.82825 1.90582 1.96000 1.92765 1.97315 1.86906 1.82133 1.96256 1.90692 1.97414 1.92840 1.87054 1.84874 1.94234 1.92902 1.95438 1.92578 1.86476 1.84651 1.92295 1.94825 1.92343 1.95800 1.86565 2.10913 2.12259 2.05146 2.09921 2.09983 2.08415 2.13277 2.07938 2.07104 2.05586 2.08799 2.13934 2.10312 2.12242 2.05765 2.09004 2.15267 2.04047 2.16185 2.12520 1.99613 1.98951 1.90070 1.90060 1.89943 1.89951 1.87052 -3.14129 0.00030 0.00000 3.14159 -0.00003 3.14149 -3.14132 0.00020 0.68032 -1.38448 2.82828 2.87227 0.80746 -1.26296 -1.30126 2.91712 0.84670 -0.70523 -2.85131 1.35727 -2.89654 1.24056 -0.83403 1.27767 -0.86841 -2.94301 -1.03397 2.10822 1.03226 -2.10873 3.13991 -0.00108 -0.39894 -2.52699 1.68713 1.65100 -0.47706 -2.54612 -2.53838 1.61675 -0.45232 0.46371 -1.61500 2.59819 2.60223 0.52353 -1.54647 -1.58404 2.62044 0.55044 -0.03985 2.03854 -2.16808 2.08047 -2.12433 -0.04777 -2.12804 -0.04965 2.02691 -3.14103 0.00058 -0.00002 -3.14159 3.14090 -0.00063 -0.00011 3.14154 -3.14129 0.00012 0.00028 -3.14150 0.00015 -3.14145 -3.14150 0.00008 -0.00027 3.14133 3.14151 -0.00008 3.14154 -0.00005 -0.00004 3.14155 -3.13960 1.01916 -1.01513 0.00207 -2.12237 2.12653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.004509 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.595885e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 16 16 12 15 14 15 29 5 6 9 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 26 13 27 14 14 28 16 30 31 32 1.9821 1.2665 1.4173 1.3979 1.0247 1.5583 1.5577 1.521 1.1094 1.5569 1.1074 1.1045 1.5543 1.1045 1.1076 1.5697 1.1046 1.1053 1.1056 1.1045 1.4205 1.4161 1.402 1.0945 1.4085 1.0965 1.4244 1.4223 1.0917 1.5267 1.1037 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 5 5 5 6 6 9 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 4 4 10 9 9 12 9 9 13 1 1 10 11 11 14 3 3 12 2 2 3 15 15 15 30 30 31 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 29 29 6 9 17 9 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 12 26 26 13 27 27 10 14 14 14 28 28 12 13 13 3 16 16 30 31 32 31 32 32 128.5183 114.7505 116.7312 101.9547 115.2187 108.0055 115.2693 107.8996 108.0531 104.7468 109.1961 112.3041 110.4451 113.0472 107.0951 104.3582 112.4407 109.2589 113.1102 110.4867 107.1776 105.9219 111.2934 110.5189 111.9758 110.3413 106.8456 105.8015 110.1757 111.6303 110.2058 112.1778 106.8923 120.8438 121.615 117.5412 120.2779 120.3101 119.412 122.1972 119.1416 118.6612 117.7951 119.6349 122.57 120.4991 121.6064 117.8945 119.7482 123.3372 116.9146 123.8667 121.7574 114.3759 114.0047 108.8937 108.8914 108.8406 108.8307 107.1617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 29 29 14 14 29 29 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 11 11 4 4 10 10 9 9 26 26 9 9 27 27 1 1 10 10 11 11 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 12 13 12 13 2 16 2 16 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 10 11 10 11 10 11 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 12 26 12 26 13 27 13 27 1 14 1 14 14 28 14 28 3 13 3 13 3 12 3 12 30 31 32 30 31 -179.9854 0.0177 0.0022 180.0053 0.018 180.0138 -179.9694 0.0264 38.9986 -79.3032 162.0599 164.5916 46.2898 -72.347 -74.5271 167.1711 48.5343 -40.389 -163.3502 77.7834 -165.9487 71.0902 -47.7763 73.2153 -49.7458 -168.6123 -59.2512 120.7811 59.1409 -120.8268 179.8934 -0.0743 -22.9056 -144.8328 96.6147 94.5452 -27.382 -145.9345 -145.4855 92.5873 -25.9652 26.5207 -92.5843 148.8134 149.0446 29.9397 -88.6626 -90.8082 150.0869 31.4845 -2.2254 116.8596 -124.1675 119.2637 -121.6512 -2.6784 -121.8623 -2.7772 116.1956 -179.9632 0.0313 0.0058 -179.9997 179.9598 -0.0357 -0.009 179.9955 -179.9906 0.0006 0.0148 -179.994 0.0057 -179.9902 -179.9988 0.0053 -0.0101 179.987 179.9989 -0.004 179.9979 0.0009 -0.006 179.997 -180.0247 58.2358 -58.2997 -0.0207 -121.7602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.0491999999998 AuxInfo=1/0/N:16,7,8,5,6,11,13,10,15,4,9,12,14,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:32BrO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s1s10;s11;s3s12s13;s2s3;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.282874 0.000000 2.994741 2.311472 0.000000 5.399905 6.608624 5.757435 0.000000 5.764228 7.490126 6.489335 1.550417 0.000000 5.707800 7.542764 6.500926 1.550711 2.491219 0.000000 6.466304 8.830304 7.653816 2.479586 1.537490 2.461708 0.000000 6.090075 8.709751 7.425419 2.485932 2.460158 1.537799 1.537984 0.000000 4.183883 5.212150 4.247718 1.509759 2.533513 2.540810 3.676622 3.555423 0.000000 2.873467 5.270132 3.721007 2.532127 3.131463 3.087525 4.020582 3.742308 1.403970 0.000000 4.677242 4.130223 3.752819 2.528002 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21212 0.79649 1.33274 0.98986 1.36114 0.49352 0.20280 0.55230 0.02273 0.00936 0.02220 1.13242 0.85927 0.97032 0.83745 1.33377 1.07362 1.01312 0.43109 0.19779 0.37344 1.15915 0.83110 0.82204 0.75736 0.95713 0.99493 1.16325 0.12660 0.16157 0.49478 1.17430 0.81400 0.72206 0.64119 0.86941 0.91345 0.85035 0.02258 0.21787 0.05016 1.17431 0.81418 0.72650 0.62981 0.87177 0.90761 0.88198 0.12020 0.21656 0.14788 1.17430 0.81418 0.72623 0.63340 0.88516 0.89126 0.88600 0.14710 0.17134 0.15820 1.17430 0.81425 0.72726 0.59878 0.88781 0.90665 0.86750 0.13649 0.20711 0.11329 1.17430 0.81425 0.72756 0.59925 0.89598 0.90106 0.86424 0.19046 0.17459 0.10820 1.17438 0.81390 0.75969 0.37332 0.92036 0.91051 0.76526 -0.14116 -0.36422 0.20757 1.17430 0.81392 0.74862 0.52820 0.91699 0.94018 0.79001 0.10533 0.12785 0.22440 1.17436 0.81396 0.74992 0.56981 0.92683 0.93939 0.76436 0.13612 0.19549 0.25195 1.17438 0.81385 0.73122 0.79212 0.95077 0.76284 0.86803 0.22302 -0.08865 0.30232 1.17432 0.81401 0.75060 0.54785 0.95736 0.91661 0.76454 0.07871 0.07576 0.23336 1.17433 0.81401 0.76225 0.28072 0.82247 0.94056 0.82976 -0.11545 -0.33886 0.18077 1.17451 0.81414 0.79573 0.21778 0.89500 0.86869 0.73696 0.06385 0.05427 0.14985 1.17415 0.81428 0.72476 0.72306 0.89107 0.93562 0.93139 0.17776 0.23850 0.20893 0.51703 0.24001 0.51697 0.24200 0.51748 0.25332 0.51757 0.25759 0.51654 0.24426 0.51710 0.26242 0.51698 0.26671 0.51714 0.25609 0.51735 0.26828 0.51443 0.22840 0.51803 0.24131 0.50122 0.18466 0.48695 0.21590 0.50738 0.24768 0.50383 0.23283 0.50732 0.24755 0.8435 -1.6902 0.0271 1.8892 -91.6178 -105.5293 -107.2621 13.4297 -0.3627 -0.2240 9.8519 -4.0596 -5.7924 13.4297 -0.3627 -0.2240 -34.1692 81.6655 0.6112 19.2395 -22.8735 -0.2970 2.7579 27.0359 0.6287 -0.5604 -5478.8790 -1301.4488 -339.9577 116.3003 -12.8952 -71.1515 -5.3972 4.7923 -4.2765 -1242.2865 -1029.2848 -288.8624 -5.8758 4.6354 -38.4781 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 0 266.0491999999998 AuxInfo=1/0/N:16,7,8,5,6,11,13,10,15,4,9,12,14,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:32BrO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s1s10;s11;s3s12s13;s2s3;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482506 0.000000 3.146483 2.351845 0.000000 5.458483 6.775870 5.822474 0.000000 5.836981 7.749735 6.632423 1.558264 0.000000 5.836541 7.749580 6.632278 1.557688 2.420775 0.000000 7.077988 9.144520 8.054883 2.467259 1.556937 2.491733 0.000000 7.092796 9.135607 8.055131 2.458287 2.495783 1.554337 1.569713 0.000000 4.258845 5.362678 4.301604 1.520958 2.600219 2.600458 3.863751 3.859781 0.000000 2.913032 5.394440 3.758404 2.558636 3.194280 3.194029 4.473827 4.481032 1.420520 0.000000 4.764200 4.260390 3.775256 2.564535 3.708161 3.708659 4.962498 4.951009 1.416118 2.425606 0.000000 1.982093 4.396936 2.457840 3.845093 4.508317 4.508038 5.856375 5.862650 2.447769 1.401957 2.782535 0.000000 4.270691 2.907512 2.499461 3.869231 4.902809 4.903060 6.252489 6.244081 2.472862 2.824279 1.408546 2.426119 0.000000 2.957988 2.986831 1.417276 4.406050 5.262995 5.262923 6.664664 6.663899 2.885093 2.478798 2.457751 1.424402 1.422318 0.000000 4.497961 1.266452 1.397905 6.809734 7.694244 7.694120 9.123876 9.120123 5.310177 5.007215 4.476385 3.794546 3.070954 2.535838 0.000000 5.042724 2.443370 2.458993 8.219842 9.039848 9.039750 10.484358 10.483170 6.703439 6.214952 5.970025 4.884414 4.573899 3.836582 1.526712 0.000000 6.356648 6.844512 6.264867 1.109411 2.174333 2.172432 2.794836 2.771458 2.142411 3.449188 2.611480 4.590179 4.018982 4.865097 7.079147 8.557101 0.000000 5.108371 7.770581 6.359215 2.188469 1.107430 2.804405 2.203409 3.039950 2.757795 2.818106 4.025865 4.085625 5.011799 5.066625 7.537064 8.776286 3.080666 0.000000 6.249626 7.663453 6.737709 2.225836 1.104455 3.408768 2.233888 3.419891 2.996300 3.698043 3.798614 4.847400 4.941160 5.415652 7.694617 9.051137 2.472568 1.779130 0.000000 6.230011 7.652280 6.722215 2.227079 3.412906 1.104521 3.432010 2.232403 2.988854 3.683419 3.793884 4.830830 4.932133 5.401476 7.680679 9.035729 2.479442 3.864275 4.301953 0.000000 5.118228 7.789828 6.376660 2.188939 2.790416 1.107647 3.002725 2.201810 2.769260 2.828377 4.041226 4.099144 5.029376 5.083469 7.555806 8.794966 3.081889 2.726044 3.854257 1.780305 0.000000 7.312356 9.914543 8.645965 3.377937 2.212069 3.251808 1.104596 2.232003 4.633149 4.981117 5.835558 6.343488 7.047941 7.298232 9.790942 11.085486 3.856159 2.395399 2.810830 4.248398 3.463543 0.000000 7.988449 9.555358 8.689105 3.030197 2.202739 3.255484 1.105276 2.211747 4.468321 5.286694 5.354243 6.633245 6.701617 7.289568 9.660464 11.070998 2.961009 3.059803 2.421077 4.022433 3.965840 1.774648 0.000000 7.982337 9.496759 8.649835 2.981067 3.221809 2.196300 2.210250 1.105605 4.423841 5.264343 5.292919 6.608008 6.645267 7.248749 9.612384 11.027968 2.882035 3.971955 3.957373 2.427942 3.068885 2.972232 2.336328 0.000000 7.379835 9.932589 8.684051 3.390329 3.291514 2.213959 2.234483 1.104523 4.658466 5.030543 5.845901 6.392834 7.065990 7.333383 9.820667 11.121224 3.840361 3.556899 4.273128 2.788118 2.415012 2.400485 2.945666 1.775390 0.000000 2.973355 6.425578 4.618710 2.776249 3.046303 3.045723 4.137938 4.153757 2.187484 1.094490 3.427390 2.161126 3.918535 3.458709 5.939107 7.038947 3.836298 2.382059 3.736557 3.720859 2.384624 4.435223 5.091902 5.088425 4.501450 0.000000 5.860691 4.672518 4.655945 2.768030 3.937431 3.938228 5.019481 5.000712 2.172551 3.422296 1.096491 3.878972 2.160516 3.441204 5.139619 6.664282 2.349111 4.512367 3.897457 3.899141 4.526736 6.001400 5.197103 5.121483 5.994815 4.341000 0.000000 5.118263 2.166463 2.720776 4.751577 5.808731 5.809041 7.131562 7.119617 3.465558 3.915857 2.188013 3.411747 1.091651 2.160443 2.752836 4.269218 4.708729 6.007188 5.738383 5.731123 6.025647 7.979370 7.475829 7.411910 7.989637 5.010008 2.506778 0.000000 2.535799 3.231932 1.024735 6.294299 6.990103 6.989826 8.397409 8.401977 4.798768 3.971085 4.525302 2.571355 3.375766 2.067569 2.071931 2.533937 6.872585 6.563062 7.160923 7.143378 6.579170 8.882453 9.119379 9.089453 8.929888 4.644905 5.489561 3.725765 0.000000 4.471122 3.365888 2.566378 8.362058 9.093574 9.093385 10.529383 10.532098 6.844698 6.136624 6.322713 4.744545 4.987567 3.974276 2.218103 1.103699 8.831224 8.701557 9.172018 9.154804 8.719070 11.039344 11.201042 11.166508 11.083546 6.829057 7.141289 4.905500 2.185047 0.000000 5.765731 2.751712 3.188726 8.800037 9.747859 9.524733 11.140830 11.012653 7.300486 6.877512 6.498874 5.578849 5.108732 4.494901 2.154097 1.103655 9.085122 9.536554 9.813201 9.400768 9.298555 11.789395 11.723128 11.499033 11.640697 7.717776 7.122181 4.695435 3.310329 1.795257 0.000000 5.765297 2.752082 3.188386 8.799717 9.524307 9.747409 11.015055 11.138523 7.300010 6.877053 6.498378 5.578420 5.108273 4.494481 2.154097 1.103695 9.085152 9.277142 9.415970 9.798901 9.553351 11.610772 11.541522 11.674592 11.825714 7.717343 7.121677 4.695035 3.310032 1.795178 1.776245 0.000000 0.6264740 0.2030734 0.1601902 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8128 NPrTT= 40555 LenC2= 7237 LenP2D= 23788. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 4.70D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -647.129070646049 -647.102227736161 0.026842909888 -647.385479790443 -0.283252054282 -647.394828484467 -0.009348694024 -647.496769048245 -0.101940563777 -647.499039329556 -0.002270281311 -647.499494674802 -0.000455345247 -647.499580251872 -0.000085577070 -647.499583472410 -0.000003220538 -647.499583820351 -0.000000347941 -647.499583838988 -0.000000018637 -647.499583844236 -0.000000005248 -647.499583845166 -0.000000000930 -647.499583845191 -0.000000000026 -647.499583845189 0.000000000003 -647.499583845 15 6.360189640737e+02 -3.541509295494e+03 1.237911978030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030553. IVT= 132677 IEndB= 132677 NGot= 402653184 MDV= 227273227 LenX= 227273227 LenY= 227235537 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.31845793e-01 -6.64983853e-01 1.06629782e-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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000233720 -0.028315374 0.000289782 0.000023105 0.072405152 -0.000745384 -0.006703226 0.012812612 -0.000040660 -0.002965786 0.009916916 -0.000919391 0.001768787 -0.000858711 0.008919323 0.003549676 0.001503848 -0.009653963 0.009769029 -0.000105949 0.004557763 0.005248988 -0.007755845 -0.003724640 0.005626142 0.013680336 -0.000095122 0.005129489 -0.006379427 0.000116031 0.002587563 0.001852349 -0.000065614 0.002019491 0.010399575 -0.000252776 -0.009451604 0.014187550 0.000067215 -0.018297182 -0.008713650 0.000302946 0.009497794 -0.067849032 0.000573215 -0.018665654 -0.001101873 0.000214854 -0.003576014 -0.006463084 0.000584766 -0.001602554 -0.000817904 -0.001708278 -0.000070243 0.001393263 0.001933625 0.001242517 0.001306402 -0.000178459 -0.001371008 0.000141635 -0.000389001 0.001583941 -0.001444456 0.001669790 0.000746469 0.001824065 -0.001045525 0.002039848 -0.001309941 -0.001155015 -0.001433619 -0.001780773 0.000890729 0.000223925 -0.002169968 -0.000001733 0.001757694 0.002554137 -0.000094520 0.002277702 -0.005942408 0.000023817 0.001868053 0.003560791 -0.000088471 0.001921053 -0.003798681 -0.003588062 0.003051323 0.000947643 -0.000035293 0.001970578 -0.003679199 0.003638050 0.072405152 0.011710614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.514630411088 -647.514639685629 -0.000009274541 -647.514639471834 0.000000213796 -647.514639736422 -0.000000264588 -647.514639763535 -0.000000027113 -647.514639763992 -0.000000000457 -647.514639764218 -0.000000000226 -647.514639764216 0.000000000002 -647.514639764217 -0.000000000001 -647.514639764 9 6.353467737227e+02 -3.502990471308e+03 1.218935309593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030553. IVT= 132677 IEndB= 132677 NGot= 402653184 MDV= 227273227 LenX= 227273227 LenY= 227235537 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742222 -14.049824 -10.014708 -9.969921 -9.969097 -9.920706 -9.920067 -9.910277 -9.909258 -9.909219 -9.908763 -9.893385 -9.893333 -9.891986 -9.891916 -0.956830 -0.873645 -0.798661 -0.767375 -0.750395 -0.706787 -0.676592 -0.671508 -0.638906 -0.632405 -0.585279 -0.555162 -0.533652 -0.505671 -0.504818 -0.495396 -0.448956 -0.435318 -0.429348 -0.411191 -0.411103 -0.398182 -0.384594 -0.380136 -0.370120 -0.366541 -0.363870 -0.356528 -0.350739 -0.331112 -0.317480 -0.308224 -0.301082 -0.296837 -0.295133 -0.280963 -0.280498 -0.274235 -0.271821 -0.265161 -0.227218 -0.209412 -0.199498 -0.061023 -0.058709 -0.048202 -0.007656 0.020346 0.044454 0.045525 0.070706 0.081967 0.088111 0.090789 0.102423 0.104272 0.105391 0.121463 0.130089 0.132917 0.139028 0.143600 0.146988 0.153619 0.165583 0.175030 0.175970 0.183667 0.188215 0.195751 0.199367 0.207458 0.218314 0.230490 0.236694 0.247542 0.250009 0.262567 0.265156 0.265901 0.273694 0.277311 0.282727 0.292377 0.294506 0.298503 0.303340 0.311244 0.329532 0.332656 0.339734 0.340536 0.352087 0.361690 0.364312 0.378764 0.381325 0.391154 0.395787 0.408383 0.412018 0.415354 0.419380 0.426452 0.428055 0.442411 0.450081 0.460868 0.471068 0.475727 0.496241 0.498964 0.500554 0.508599 0.526034 0.539418 0.567383 0.573544 0.593610 0.613139 0.634261 0.640399 0.659205 0.665748 0.703063 0.736015 0.767706 0.768401 0.798934 0.817927 0.831576 0.859815 0.904458 0.934941 0.940054 0.946920 0.950673 0.960180 0.990928 1.004809 1.017414 1.031561 1.052261 1.054501 1.080828 1.101662 1.106458 1.116250 1.130925 1.143697 1.149120 1.183687 1.223633 1.235312 1.252059 1.286028 1.344510 1.409224 1.435424 1.468664 1.474343 1.679846 8.122942 22.306588 22.406749 22.508501 22.552921 22.586154 22.605434 22.605723 22.634157 22.659093 22.681774 22.696828 22.727830 22.787468 31.492020 41.539602 29.117442 22.044383 15.958847 15.956359 15.955783 15.954751 15.953584 15.954252 15.953924 15.955097 15.957474 15.957688 15.957840 15.959356 15.957909 2.445230 2.071272 1.408533 1.086622 1.126430 1.571632 1.535964 1.478668 1.399398 1.543724 1.523010 1.508277 1.561287 1.320404 1.286229 1.451198 1.178827 1.309620 1.165356 1.112906 1.241081 1.238826 1.240296 1.204879 0.989626 0.994445 1.176588 1.233876 2.157319 1.227283 1.294394 1.225829 1.395377 1.281624 1.264986 1.028733 1.217961 1.104663 0.843829 1.583636 1.109635 2.378796 1.560431 1.461809 1.782655 1.408070 1.966187 0.584702 0.234354 0.303545 1.114637 0.966826 1.131395 1.725473 1.332142 1.077956 1.032207 1.307272 1.196901 1.087985 1.384495 1.175547 1.115411 1.168238 0.984921 1.333705 1.536941 1.503212 1.357058 1.449323 1.432779 1.539770 1.378485 1.400188 1.452550 1.308511 1.638978 1.055731 1.154318 1.329132 1.288114 1.512806 1.518250 1.393057 1.259521 1.677743 1.392092 1.487835 1.396066 1.514328 1.370150 1.659006 1.508504 1.474869 1.681532 1.627674 1.398443 2.136858 2.671735 2.037116 1.643973 2.075987 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0.03452 0.06536 -0.03035 -0.14127 -0.12899 0.03687 0.04454 0.09785 0.04762 0.07721 0.05986 0.18734 -0.03580 -0.41944 0.18792 -0.28918 0.06256 0.02184 0.28368 -0.07205 -0.12025 0.20909 0.16984 0.45007 -0.05140 -0.16682 -0.25628 0.20408 0.20995 -0.05559 0.28514 -0.27560 0.16539 -0.05149 -0.12138 0.64969 -0.44941 -0.08617 -0.44436 -0.38445 0.19473 0.39513 -0.99218 0.14262 -0.15641 0.02647 0.24477 -0.29773 -1.91089 -0.16875 -0.85403 -0.57554 -0.17832 0.03264 -0.38606 -0.46615 -0.10550 -0.22608 0.47879 0.04391 0.01057 0.15556 0.27433 0.10899 0.29118 -0.05704 0.08224 -0.05297 -0.04390 -0.03413 -0.10524 -0.01380 -0.01365 0.01101 0.01110 -0.13301 -0.00871 -0.00033 0.00086 -0.00151 0.00857 -0.01077 0.01104 -0.00392 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21426 0.78842 1.32164 0.98048 1.36066 0.50420 0.22435 0.56219 0.02495 0.00909 0.02275 1.13251 0.85921 0.97271 0.86233 1.32288 1.03444 1.02267 0.44569 0.21837 0.38541 1.15915 0.83109 0.82606 0.73895 0.96336 1.00236 1.15457 0.12488 0.15730 0.48395 1.17433 0.81401 0.72185 0.64053 0.85837 0.91274 0.85218 0.02762 0.21581 0.04230 1.17433 0.81420 0.72510 0.63758 0.84957 0.90888 0.88763 0.07970 0.23520 0.17088 1.17433 0.81420 0.72534 0.63559 0.85016 0.90685 0.88937 0.07943 0.22275 0.17921 1.17432 0.81427 0.72448 0.61674 0.87017 0.92278 0.85307 0.11977 0.22706 0.10091 1.17432 0.81426 0.72459 0.61723 0.87072 0.92225 0.85339 0.11977 0.23248 0.10087 1.17441 0.81393 0.75775 0.40017 0.91348 0.90355 0.76276 -0.16757 -0.38895 0.20266 1.17434 0.81394 0.75006 0.54487 0.90652 0.94092 0.78172 0.11719 0.13079 0.22984 1.17438 0.81399 0.75003 0.58184 0.91971 0.93542 0.75975 0.12234 0.18070 0.25528 1.17448 0.81384 0.73322 0.79224 0.93241 0.73820 0.86031 0.21357 -0.04962 0.29377 1.17435 0.81402 0.75179 0.55492 0.94478 0.91642 0.76220 0.07977 0.09627 0.23532 1.17435 0.81405 0.76149 0.30985 0.81829 0.93588 0.82804 -0.10296 -0.32984 0.18610 1.17458 0.81417 0.79479 0.24347 0.88682 0.85278 0.72795 0.08443 0.04064 0.16047 1.17419 0.81431 0.72623 0.72154 0.88194 0.91573 0.94082 0.16857 0.19645 0.24227 0.51784 0.25354 0.51619 0.26959 0.51535 0.24886 0.51527 0.24755 0.51592 0.27309 0.51563 0.27383 0.51630 0.26287 0.51618 0.26331 0.51550 0.27387 0.51290 0.23818 0.51532 0.24722 0.50318 0.18155 0.48829 0.21127 0.51096 0.26743 0.50348 0.23810 0.50346 0.23813 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 Br O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.013001 -0.256232 -0.441675 -0.259722 -0.483075 -0.477223 -0.423560 -0.429874 0.627815 -0.390190 -0.493427 -0.502422 -0.329845 0.604756 0.219913 -0.782064 0.228623 0.214215 0.235786 0.237178 0.210989 0.210533 0.220834 0.220505 0.210632 0.248919 0.237453 0.315271 0.300442 0.221615 0.258423 0.258407 0.00000 4.91689859e-01 -6.89180995e-01 1.28313817e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2498 -1.7517 0.0326 2.1521 -91.3493 -107.8115 -107.8686 12.8847 -0.2596 -0.0056 10.9938 -5.4683 -5.5255 12.8847 -0.2596 -0.0056 -21.6939 83.7005 -2.2169 37.4294 -26.8426 0.5201 8.2833 32.7525 -0.4416 -0.3697 -5974.1574 -1348.8273 -336.7295 96.0783 1.5090 -58.2891 9.3420 6.4241 11.5614 -1362.3814 -1116.5185 -296.7486 5.5404 0.8340 -46.9025 0 -647.5146398 2.719E-9 1.767E-5 8.1736281,-4.0655695,-4.1080586,9.5794752,-0.1930315,-0.0041509 C01 [X(C13H16Br1N1O1)] 0.4916899 -0.689181 0.0128314 @ -0.000004271 -0.000021812 0.000000130 0.000009407 -0.000042945 0.000013958 0.000023743 -0.000018067 0.000006517 0.000018835 0.000008282 -0.000026525 0.000036572 -0.000002878 0.000001784 -0.000011608 -0.000001083 0.000014532 -0.000020147 -0.000014449 -0.000015642 0.000016888 0.000044309 0.000006623 0.000005107 -0.000003871 0.000004567 0.000002954 -0.000013405 -0.000009149 -0.000022280 0.000002063 -0.000004052 0.000013210 0.000054982 -0.000001370 0.000024966 0.000015456 -0.000002573 -0.000027209 -0.000044342 0.000003392 -0.000000456 0.000071210 -0.000023874 -0.000054391 0.000025259 0.000032617 -0.000014690 -0.000000737 0.000004633 0.000000000 0.000000726 0.000005041 -0.000012417 -0.000000534 0.000008706 0.000002876 -0.000004122 -0.000000593 -0.000005758 0.000003251 -0.000003071 -0.000001867 0.000003067 0.000003551 0.000002218 0.000000351 -0.000001522 -0.000004489 -0.000009556 0.000009207 -0.000005574 -0.000005911 -0.000008562 -0.000000146 0.000000592 0.000000637 0.000001549 0.000000012 0.000003760 0.000000135 -0.000000097 0.000002757 0.000003951 0.000002714 0.000002244 0.000014726 -0.000008154 -0.000008397 -0.000003248 -0.000020570 -0.000010880 0.000011416 -0.000019742 -0.000008444 266.0491999999998 AuxInfo=1/0/N:16,7,8,5,6,11,13,10,15,4,9,12,14,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:32BrO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s1s10;s11;s3s12s13;s2s3;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000277920 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0491999999998 0 1 AuxInfo=1/0/N:16,7,8,5,6,11,13,10,15,4,9,12,14,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:32BrO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s1s10;s11;s3s12s13;s2s3;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11301.inp" -scrdir="/scratch/" chk=000277920-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277920 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000053 0.046336 0.010698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.757507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1001.1937643261 193 443 193 58 58 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 32 32 32 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 0 266.0491999999998 AuxInfo=1/0/N:16,7,8,5,6,11,13,10,15,4,9,12,14,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:32BrO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s1s10;s11;s3s12s13;s2s3;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482505 0.000000 3.146483 2.351844 0.000000 5.458483 6.775871 5.822475 0.000000 5.836980 7.749735 6.632423 1.558264 0.000000 5.836541 7.749581 6.632278 1.557688 2.420775 0.000000 7.077988 9.144521 8.054883 2.467259 1.556938 2.491733 0.000000 7.092796 9.135607 8.055132 2.458287 2.495784 1.554337 1.569713 0.000000 4.258845 5.362678 4.301604 1.520958 2.600219 2.600459 3.863752 3.859781 0.000000 2.913032 5.394440 3.758404 2.558636 3.194279 3.194029 4.473827 4.481032 1.420520 0.000000 4.764200 4.260391 3.775256 2.564534 3.708161 3.708659 4.962498 4.951008 1.416117 2.425605 0.000000 1.982092 4.396936 2.457840 3.845093 4.508317 4.508038 5.856375 5.862650 2.447769 1.401957 2.782535 0.000000 4.270691 2.907512 2.499461 3.869232 4.902809 4.903060 6.252489 6.244081 2.472862 2.824280 1.408546 2.426119 0.000000 2.957987 2.986831 1.417276 4.406050 5.262995 5.262923 6.664664 6.663900 2.885092 2.478797 2.457751 1.424401 1.422319 0.000000 4.497961 1.266452 1.397904 6.809734 7.694243 7.694119 9.123876 9.120123 5.310176 5.007214 4.476385 3.794545 3.070953 2.535838 0.000000 5.042725 2.443370 2.458993 8.219842 9.039847 9.039750 10.484359 10.483171 6.703438 6.214952 5.970026 4.884415 4.573899 3.836582 1.526712 0.000000 6.356647 6.844512 6.264867 1.109411 2.174334 2.172432 2.794837 2.771458 2.142411 3.449187 2.611480 4.590180 4.018982 4.865097 7.079146 8.557101 0.000000 5.108371 7.770581 6.359215 2.188468 1.107429 2.804405 2.203408 3.039950 2.757795 2.818106 4.025865 4.085625 5.011800 5.066625 7.537063 8.776286 3.080666 0.000000 6.249625 7.663453 6.737709 2.225835 1.104454 3.408767 2.233888 3.419891 2.996300 3.698043 3.798614 4.847400 4.941160 5.415651 7.694616 9.051137 2.472567 1.779130 0.000000 6.230011 7.652281 6.722215 2.227080 3.412906 1.104522 3.432010 2.232403 2.988855 3.683420 3.793884 4.830830 4.932134 5.401476 7.680679 9.035729 2.479442 3.864275 4.301953 0.000000 5.118227 7.789828 6.376659 2.188939 2.790416 1.107648 3.002725 2.201811 2.769260 2.828376 4.041226 4.099144 5.029376 5.083469 7.555805 8.794965 3.081889 2.726044 3.854257 1.780305 0.000000 7.312355 9.914543 8.645965 3.377936 2.212069 3.251807 1.104596 2.232002 4.633149 4.981117 5.835557 6.343488 7.047941 7.298231 9.790941 11.085486 3.856158 2.395399 2.810829 4.248398 3.463543 0.000000 7.988449 9.555358 8.689105 3.030197 2.202739 3.255484 1.105277 2.211746 4.468321 5.286694 5.354243 6.633246 6.701618 7.289568 9.660464 11.070998 2.961010 3.059803 2.421077 4.022433 3.965841 1.774648 0.000000 7.982337 9.496759 8.649835 2.981067 3.221810 2.196300 2.210250 1.105604 4.423841 5.264342 5.292918 6.608008 6.645267 7.248749 9.612384 11.027967 2.882035 3.971955 3.957372 2.427942 3.068885 2.972231 2.336328 0.000000 7.379836 9.932589 8.684052 3.390329 3.291515 2.213959 2.234483 1.104523 4.658467 5.030543 5.845901 6.392835 7.065991 7.333383 9.820668 11.121224 3.840361 3.556900 4.273128 2.788118 2.415013 2.400485 2.945667 1.775390 0.000000 2.973355 6.425578 4.618710 2.776249 3.046303 3.045723 4.137938 4.153758 2.187485 1.094491 3.427390 2.161126 3.918536 3.458709 5.939107 7.038948 3.836298 2.382060 3.736557 3.720859 2.384624 4.435223 5.091902 5.088424 4.501451 0.000000 5.860691 4.672518 4.655945 2.768030 3.937431 3.938228 5.019481 5.000711 2.172550 3.422296 1.096492 3.878972 2.160517 3.441204 5.139619 6.664283 2.349111 4.512366 3.897457 3.899141 4.526736 6.001399 5.197102 5.121483 5.994815 4.341001 0.000000 5.118263 2.166464 2.720776 4.751577 5.808730 5.809041 7.131562 7.119617 3.465557 3.915857 2.188013 3.411748 1.091650 2.160444 2.752836 4.269219 4.708728 6.007188 5.738382 5.731123 6.025647 7.979369 7.475829 7.411910 7.989637 5.010008 2.506778 0.000000 2.535799 3.231932 1.024735 6.294299 6.990102 6.989826 8.397409 8.401977 4.798768 3.971085 4.525302 2.571355 3.375766 2.067568 2.071930 2.533938 6.872585 6.563061 7.160922 7.143378 6.579170 8.882453 9.119379 9.089452 8.929888 4.644905 5.489561 3.725765 0.000000 4.471122 3.365887 2.566378 8.362058 9.093574 9.093385 10.529383 10.532098 6.844698 6.136623 6.322713 4.744545 4.987566 3.974275 2.218103 1.103699 8.831223 8.701556 9.172017 9.154804 8.719070 11.039343 11.201042 11.166507 11.083546 6.829056 7.141289 4.905500 2.185047 0.000000 5.765730 2.751711 3.188725 8.800037 9.747859 9.524732 11.140830 11.012652 7.300486 6.877512 6.498873 5.578849 5.108732 4.494900 2.154097 1.103654 9.085121 9.536553 9.813200 9.400768 9.298554 11.789394 11.723128 11.499033 11.640697 7.717776 7.122181 4.695435 3.310328 1.795257 0.000000 5.765297 2.752081 3.188386 8.799717 9.524307 9.747408 11.015055 11.138523 7.300010 6.877053 6.498378 5.578420 5.108273 4.494480 2.154097 1.103696 9.085151 9.277141 9.415969 9.798901 9.553350 11.610772 11.541522 11.674591 11.825714 7.717343 7.121677 4.695035 3.310032 1.795178 1.776245 0.000000 C13H16BrNO 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 0 266.0491999999998 AuxInfo=1/0/N:16,7,8,5,6,11,13,10,15,4,9,12,14,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.1/rA:32BrO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s9;s9;s1s10;s11;s3s12s13;s2s3;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s13;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6264741 0.2030734 0.1601902 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= 8128 NPrTT= 40555 LenC2= 7237 LenP2D= 23788. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 4.70D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 186 188 188 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -647.156326514962 -646.505919732411 0.650406782551 -647.080462567372 -0.574542834961 -647.357205404382 -0.276742837010 -647.478316264392 -0.121110860010 -647.509575126513 -0.031258862121 -647.514232808587 -0.004657682074 -647.514607712936 -0.000374904349 -647.514661873290 -0.000054160354 -647.514672956954 -0.000011083664 -647.514674220963 -0.000001264009 -647.514674287784 -0.000000066821 -647.514674302863 -0.000000015079 -647.514674303838 -0.000000000975 -647.514674303949 -0.000000000112 -647.514674303930 0.000000000019 -647.514674304 16 6.353468348015e+02 -3.502990775176e+03 1.218935501744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030873. IVT= 132997 IEndB= 132997 NGot= 402653184 MDV= 227272907 LenX= 227272907 LenY= 227235217 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652667 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178907459. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 7.91D-15 1.01D-09 XBig12= 4.08D+02 1.46D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.91D-15 1.01D-09 XBig12= 1.01D+02 1.95D+00. 96 vectors produced by pass 2 Test12= 7.91D-15 1.01D-09 XBig12= 3.83D-01 8.11D-02. 96 vectors produced by pass 3 Test12= 7.91D-15 1.01D-09 XBig12= 1.98D-04 2.46D-03. 62 vectors produced by pass 4 Test12= 7.91D-15 1.01D-09 XBig12= 3.39D-08 2.94D-05. 8 vectors produced by pass 5 Test12= 7.91D-15 1.01D-09 XBig12= 2.13D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 7.91D-15 1.01D-09 XBig12= 5.85D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.510 -1.531 174.522 -0.021 -0.007 96.490 377.413 -0.698 360.242 -0.064 -0.134 148.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1776S 2018-03-26T00:32:04.000+02:00 -18.74221 -14.04982 -10.01470 -9.96992 -9.96910 -9.92071 -9.92007 -9.91028 -9.90925 -9.90921 -9.90877 -9.89339 -9.89333 -9.89199 -9.89192 -0.95682 -0.87364 -0.79866 -0.76737 -0.75039 -0.70679 -0.67659 -0.67151 -0.63891 -0.63240 -0.58528 -0.55516 -0.53365 -0.50567 -0.50482 -0.49539 -0.44896 -0.43532 -0.42935 -0.41119 -0.41110 -0.39818 -0.38459 -0.38013 -0.37012 -0.36654 -0.36387 -0.35653 -0.35073 -0.33111 -0.31748 -0.30822 -0.30108 -0.29684 -0.29513 -0.28095 -0.28050 -0.27424 -0.27182 -0.26516 -0.22721 -0.20941 -0.19950 -0.06101 -0.05871 -0.04820 -0.00765 0.02033 0.04444 0.04555 0.07071 0.08198 0.08811 0.09079 0.10242 0.10427 0.10540 0.12146 0.13009 0.13291 0.13903 0.14361 0.14699 0.15362 0.16560 0.17504 0.17601 0.18367 0.18821 0.19575 0.19940 0.20747 0.21831 0.23049 0.23672 0.24755 0.25001 0.26257 0.26518 0.26591 0.27376 0.27733 0.28276 0.29240 0.29452 0.29851 0.30335 0.31127 0.32955 0.33268 0.33975 0.34056 0.35211 0.36170 0.36432 0.37877 0.38133 0.39115 0.39579 0.40837 0.41202 0.41535 0.41938 0.42643 0.42807 0.44241 0.45009 0.46089 0.47105 0.47572 0.49625 0.49897 0.50056 0.50862 0.52604 0.53944 0.56740 0.57355 0.59362 0.61312 0.63426 0.64040 0.65920 0.66574 0.70306 0.73604 0.76771 0.76841 0.79894 0.81793 0.83158 0.85983 0.90446 0.93495 0.94005 0.94692 0.95068 0.96018 0.99093 1.00481 1.01742 1.03157 1.05227 1.05449 1.08085 1.10167 1.10646 1.11625 1.13100 1.14371 1.14912 1.18370 1.22363 1.23532 1.25206 1.28605 1.34453 1.40923 1.43543 1.46867 1.47434 1.67985 8.12292 22.30659 22.40676 22.50850 22.55292 22.58615 22.60543 22.60573 22.63416 22.65909 22.68177 22.69682 22.72783 22.78747 31.49203 41.53961 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 Br O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.013040 -0.256307 -0.441691 -0.259823 -0.482969 -0.477163 -0.423542 -0.429913 0.627770 -0.390277 -0.493388 -0.502232 -0.330024 0.604938 0.219982 -0.782022 0.228636 0.214186 0.235770 0.237165 0.210988 0.210534 0.220823 0.220508 0.210645 0.248947 0.237432 0.315241 0.300428 0.221594 0.258409 0.258395 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 Br O N C C C C C C C C C C C C C -0.013040 -0.256307 -0.141262 -0.031187 -0.033013 -0.029011 0.007814 0.001241 0.627770 -0.141330 -0.255956 -0.502232 -0.014783 0.604938 0.219982 -0.043624 0.00000 -4.23490002e-01 7.33048003e-01 -2.33741441e-04 2.50509555e+02 -1.53140485e+00 1.74522454e+02 -2.09399471e-02 -7.02580973e-03 9.64895048e+01 -22.7646 -6.1761 -0.0005 -0.0004 -0.0004 0.8121 5.2234 31.5557 45.2384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.6686 31.4126 45.1654 63.3143 65.0352 74.3091 108.1166 112.9467 153.6335 170.0482 218.9857 245.6658 253.9283 309.8706 397.2041 402.9512 404.6920 438.9111 503.3999 542.6439 583.2968 606.2782 620.8247 651.4296 671.5799 691.3586 736.5662 755.4246 806.3188 815.8915 854.9219 860.2035 875.0396 886.8700 920.6451 937.0527 955.5842 966.7736 969.7102 988.3670 995.9850 1024.7205 1040.7698 1066.1952 1079.7675 1133.4978 1162.8485 1173.3421 1194.4109 1217.7733 1223.5280 1223.8668 1252.3331 1268.9428 1276.9922 1292.5276 1300.4160 1301.9408 1303.9919 1331.6842 1375.6473 1389.9950 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