Gaussian 09 GINC-KIMIK2031 CBGUSER 000193245 EM64L-G09RevD.01 22-Oct-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 274.02659999999986 0 1 AuxInfo=1/0/N:15,13,14,10,11,7,16,8,6,12,9,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28BrOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s1s12;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25821.inp" -scrdir="/scratch/" chk=000193245.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 000193245 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 16 9 28 9 12 6 12 20 7 9 17 8 18 19 10 11 13 21 14 22 16 15 23 15 24 25 26 27 1.9416 1.3766 0.9955 1.2039 1.2163 1.4747 1.3942 1.0208 1.543 1.5329 1.1358 1.5051 1.1109 1.1118 1.4029 1.4027 1.3974 1.0884 1.3975 1.0885 1.5118 1.3986 1.0891 1.3984 1.0889 1.0881 1.1076 1.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 5 5 5 7 7 9 6 6 6 8 8 18 7 7 10 2 2 3 8 8 13 8 8 14 4 4 5 10 10 15 11 11 15 13 13 14 1 1 1 12 12 26 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 28 12 20 20 7 9 17 9 17 17 8 18 19 18 19 19 10 11 11 3 6 6 13 21 21 14 22 22 5 16 16 15 23 23 15 24 24 14 25 25 12 26 27 26 27 27 112.7427 119.7187 115.597 124.6822 111.8351 109.5185 109.3244 108.5046 109.796 107.7714 110.8726 110.3751 109.5362 110.6165 110.2096 105.076 120.0356 120.1614 119.8027 120.2712 110.8744 128.8369 119.9469 120.2838 119.7686 119.9627 120.1927 119.8425 122.3024 122.6293 115.0627 120.2302 119.8025 119.967 120.2213 119.8049 119.9736 119.8358 120.0633 120.1006 110.7024 109.0663 108.7419 111.2527 109.9333 107.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 12 12 12 20 20 20 6 6 20 20 5 5 5 9 9 9 17 17 17 5 5 7 7 17 17 6 6 18 18 19 19 7 7 11 11 7 7 10 10 8 8 21 21 8 8 22 22 4 4 4 5 5 5 10 10 23 23 11 11 24 24 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 3 6 7 9 17 7 9 17 4 16 4 16 8 18 19 8 18 19 8 18 19 2 3 2 3 2 3 10 11 10 11 10 11 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 26 27 1 26 27 14 25 14 25 13 25 13 25 -2.0235 179.3694 118.6497 -121.0328 -3.1626 -60.8462 59.4713 177.3415 5.9859 -174.8476 -174.5669 4.5995 -70.2484 52.6816 167.9078 168.8437 -68.2263 46.9999 51.2923 174.2223 -70.5514 -41.5642 139.9802 80.764 -97.6915 -160.4 21.1444 -90.054 89.7268 147.1557 -33.0635 31.3948 -148.8244 -179.9701 0.3573 0.2483 -179.4243 179.985 -0.5422 -0.2337 179.2391 -0.062 -179.8496 179.6123 -0.1752 0.0326 179.8593 -179.442 0.3846 -152.0702 86.4849 -31.9095 28.7663 -92.6785 148.927 -0.1393 -179.9179 179.6478 -0.1307 0.1541 179.9326 -179.6723 0.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6662 LenP2D= 22356. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 1.03D-03 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00130 0.00284 0.00517 0.00702 0.01039 0.01522 0.01954 0.02008 0.02062 0.02087 0.02092 0.02108 0.02110 0.02114 0.02117 0.02120 0.03551 0.03904 0.04217 0.04876 0.05517 0.05579 0.06070 0.06673 0.06841 0.09108 0.12620 0.14034 0.14814 0.15995 0.15999 0.16000 0.16001 0.16001 0.16055 0.16320 0.16801 0.17799 0.18398 0.21833 0.21994 0.22001 0.22263 0.23101 0.23615 0.24437 0.24898 0.25115 0.26550 0.26938 0.29595 0.30600 0.31768 0.32294 0.32496 0.32550 0.32801 0.32908 0.34922 0.34960 0.34993 0.35021 0.35079 0.35175 0.40420 0.41647 0.41658 0.44060 0.45318 0.45875 0.45913 0.46869 0.47918 0.48701 0.49955 0.89584 0.99103 RFO step: Lambda=-1.94388766D-08. 1 2 0.00150477 0.00000098 0.00000058 0.00000005 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 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 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 3.85351 2.65006 1.88041 2.35687 2.40143 2.76431 2.59096 1.93550 2.97550 2.88552 2.08775 2.87115 2.09073 2.09009 2.68049 2.67850 2.66699 2.07366 2.67199 2.07346 2.88955 2.67357 2.07037 2.67101 2.07095 2.07060 2.07830 2.07922 1.91717 2.12115 2.07425 2.08626 1.96631 1.96253 1.87092 1.88559 1.89207 1.88365 1.96007 1.89159 1.86591 1.92968 1.93473 1.87874 2.10209 2.10926 2.07176 2.14174 1.95295 2.18649 2.10759 2.08805 2.08754 2.10728 2.08680 2.08909 2.17222 2.03221 2.07875 2.09643 2.09198 2.09477 2.09558 2.09206 2.09554 2.08773 2.09767 2.09779 2.04142 1.84080 1.83863 1.91125 1.90701 1.92151 -0.02291 -3.09982 1.89781 -2.24949 -0.18211 -1.30347 0.83242 2.89979 0.01929 -3.11824 -3.06221 0.08344 -1.05089 1.08600 3.10665 3.05369 -1.09261 0.92804 1.01669 -3.12961 -1.10896 -0.41394 2.79432 1.76691 -1.30801 -2.47381 0.73445 -1.36772 1.76089 2.80029 -0.35428 0.71820 -2.43637 3.13089 -0.00954 0.00200 -3.13843 -3.13049 0.01717 -0.00165 -3.13718 -0.00123 -3.14098 3.13921 -0.00055 0.00052 -3.13756 3.13604 -0.00204 3.10023 1.00847 -1.09740 -0.04511 -2.13687 2.04045 0.00006 3.14092 3.13982 -0.00251 0.00029 -3.14057 3.13837 -0.00249 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00003 -0.00008 -0.00003 0.00001 0.00007 -0.00004 -0.00002 0.00008 -0.00005 0.00007 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00009 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00001 -0.00009 0.00012 -0.00005 0.00002 0.00006 -0.00008 0.00004 0.00001 0.00000 0.00006 0.00000 -0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00015 -0.00020 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00011 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00005 0.00006 0.00000 -0.00009 -0.00014 0.00001 0.00072 0.00059 0.00065 0.00116 0.00103 0.00109 0.00020 0.00038 -0.00024 -0.00006 -0.00025 -0.00024 -0.00028 -0.00018 -0.00018 -0.00021 -0.00017 -0.00016 -0.00020 -0.00097 -0.00082 -0.00108 -0.00093 -0.00106 -0.00092 0.00114 0.00119 0.00108 0.00112 0.00116 0.00120 0.00011 0.00002 0.00007 -0.00002 -0.00009 -0.00012 -0.00005 -0.00007 -0.00003 -0.00005 0.00005 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00065 -0.00077 -0.00069 -0.00081 -0.00094 -0.00086 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00000 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00007 0.00000 0.00002 0.00010 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00009 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00005 0.00006 0.00001 0.00006 0.00000 -0.00003 -0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00002 0.00002 0.00006 0.00001 0.00007 0.00003 0.00005 -0.00001 -0.00003 -0.00007 -0.00012 -0.00015 -0.00004 -0.00007 0.00007 0.00005 -0.00020 -0.00018 -0.00016 -0.00016 -0.00015 -0.00013 -0.00017 -0.00016 -0.00014 -0.00035 -0.00038 -0.00035 -0.00039 -0.00030 -0.00034 0.00092 0.00101 0.00089 0.00098 0.00089 0.00099 0.00000 0.00013 -0.00009 0.00004 0.00001 -0.00005 0.00010 0.00004 0.00002 0.00009 -0.00011 -0.00004 -0.00004 -0.00004 0.00002 0.00002 -0.00014 -0.00007 -0.00013 -0.00012 -0.00004 -0.00010 0.00005 -0.00001 -0.00002 -0.00008 -0.00004 0.00002 -0.00004 0.00002 0.00005 -0.00003 -0.00002 -0.00008 -0.00001 -0.00006 0.00007 -0.00002 0.00008 0.00010 -0.00006 0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00011 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00017 0.00003 -0.00010 0.00009 -0.00002 0.00000 0.00003 -0.00013 0.00011 0.00001 0.00006 0.00006 -0.00003 -0.00005 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00013 -0.00018 0.00004 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00008 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00008 0.00008 0.00006 -0.00009 -0.00007 0.00004 0.00076 0.00058 0.00062 0.00109 0.00091 0.00095 0.00016 0.00031 -0.00017 -0.00001 -0.00045 -0.00043 -0.00044 -0.00034 -0.00032 -0.00034 -0.00035 -0.00032 -0.00034 -0.00132 -0.00121 -0.00143 -0.00132 -0.00137 -0.00126 0.00206 0.00220 0.00197 0.00211 0.00205 0.00219 0.00011 0.00016 -0.00002 0.00002 -0.00009 -0.00017 0.00005 -0.00003 -0.00002 0.00004 -0.00006 0.00000 -0.00004 -0.00005 0.00004 0.00003 -0.00079 -0.00084 -0.00082 -0.00093 -0.00098 -0.00096 0.00003 0.00001 -0.00003 -0.00005 0.00000 0.00002 0.00001 0.00003 3.85356 2.65003 1.88039 2.35678 2.40142 2.76425 2.59102 1.93548 2.97558 2.88562 2.08769 2.87119 2.09073 2.09009 2.68050 2.67850 2.66700 2.07365 2.67201 2.07346 2.88944 2.67358 2.07037 2.67102 2.07095 2.07061 2.07830 2.07925 1.91734 2.12118 2.07415 2.08635 1.96629 1.96254 1.87095 1.88546 1.89218 1.88366 1.96013 1.89165 1.86588 1.92963 1.93471 1.87872 2.10213 2.10923 2.07176 2.14187 1.95277 2.18653 2.10760 2.08808 2.08751 2.10728 2.08682 2.08907 2.17222 2.03229 2.07867 2.09644 2.09197 2.09478 2.09558 2.09206 2.09554 2.08772 2.09768 2.09779 2.04146 1.84077 1.83855 1.91133 1.90707 1.92142 -0.02298 -3.09978 1.89857 -2.24891 -0.18150 -1.30238 0.83333 2.90074 0.01945 -3.11792 -3.06238 0.08343 -1.05134 1.08557 3.10621 3.05335 -1.09293 0.92771 1.01634 -3.12993 -1.10930 -0.41526 2.79311 1.76548 -1.30934 -2.47518 0.73319 -1.36566 1.76309 2.80226 -0.35217 0.72025 -2.43418 3.13101 -0.00938 0.00198 -3.13841 -3.13058 0.01700 -0.00160 -3.13721 -0.00124 -3.14094 3.13915 -0.00056 0.00048 -3.13761 3.13608 -0.00202 3.09944 1.00763 -1.09822 -0.04604 -2.13785 2.03948 0.00009 3.14093 3.13979 -0.00256 0.00029 -3.14055 3.13838 -0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.006217 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.102372e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 16 16 16 9 28 9 12 6 12 20 7 9 17 8 18 19 10 11 13 21 14 22 16 15 23 15 24 25 26 27 2.0392 1.4024 0.9951 1.2472 1.2708 1.4628 1.3711 1.0242 1.5746 1.527 1.1048 1.5193 1.1064 1.106 1.4185 1.4174 1.4113 1.0973 1.414 1.0972 1.5291 1.4148 1.0956 1.4134 1.0959 1.0957 1.0998 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 12 5 5 5 7 7 9 6 6 6 8 8 18 7 7 10 2 2 3 8 8 13 8 8 14 4 4 5 10 10 15 11 11 15 13 13 14 1 1 1 12 12 26 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 28 12 20 20 7 9 17 9 17 17 8 18 19 18 19 19 10 11 11 3 6 6 13 21 21 14 22 22 5 16 16 15 23 23 15 24 24 14 25 25 12 26 27 26 27 27 109.8458 121.5328 118.8459 119.5337 112.661 112.4449 107.1958 108.0366 108.4078 107.925 112.3039 108.3799 106.9088 110.5624 110.8516 107.6441 120.4409 120.8517 118.7033 122.7128 111.896 125.2766 120.7561 119.6365 119.6074 120.7381 119.5649 119.6961 124.4592 116.4369 119.1035 120.1167 119.8616 120.0216 120.0678 119.8663 120.0656 119.6179 120.1877 120.1944 116.965 105.4698 105.3456 109.5063 109.2633 110.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 12 12 12 20 20 20 6 6 20 20 5 5 5 9 9 9 17 17 17 5 5 7 7 17 17 6 6 18 18 19 19 7 7 11 11 7 7 10 10 8 8 21 21 8 8 22 22 4 4 4 5 5 5 10 10 23 23 11 11 24 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 3 6 7 9 17 7 9 17 4 16 4 16 8 18 19 8 18 19 8 18 19 2 3 2 3 2 3 10 11 10 11 10 11 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 26 27 1 26 27 14 25 14 25 13 25 13 -1.3126 -177.6065 108.7364 -128.8861 -10.4344 -74.6835 47.694 166.1457 1.1052 -178.6619 -175.4519 4.781 -60.2115 62.223 177.9978 174.9637 -62.6018 53.173 58.2519 -179.3136 -63.5388 -23.717 160.1029 101.2365 -74.9436 -141.739 42.0809 -78.3647 100.8917 160.4447 -20.2988 41.1501 -139.5935 179.387 -0.5465 0.1148 -179.8187 -179.3637 0.9839 -0.0946 -179.747 -0.0703 -179.9651 179.8633 -0.0316 0.0299 -179.769 179.6818 -0.1171 177.6298 57.7811 -62.8764 -2.5847 -122.4334 116.9091 0.0035 179.9615 179.8982 -0.1438 0.0165 -179.9415 179.8151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,7,16,8,6,12,9,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28BrOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s1s12;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.887747 0.000000 6.375455 2.239510 0.000000 3.972520 4.588719 4.498774 0.000000 2.941027 2.691075 3.541127 2.288172 0.000000 4.326092 2.397620 2.472615 2.789333 1.474702 0.000000 4.729555 3.083382 3.332120 3.924557 2.499688 1.543045 0.000000 4.734468 4.480284 4.615307 3.871218 3.075030 2.510231 1.505105 0.000000 5.225311 1.376606 1.203933 3.860494 2.456630 1.532885 2.496424 3.832167 0.000000 5.936410 5.488419 5.086430 4.313863 4.136604 3.340441 2.519369 1.402893 4.579780 0.000000 3.959540 5.093761 5.683139 4.122342 3.291890 3.338970 2.520821 1.402729 4.726361 2.427321 0.000000 2.851436 3.931681 4.433468 1.216313 1.394226 2.481365 3.561923 3.678431 3.539659 4.493019 3.700089 0.000000 6.425197 6.778177 6.431284 4.923431 5.108812 4.562196 3.803149 2.424511 5.902496 1.397440 2.797678 5.194443 0.000000 4.666489 6.463744 6.911543 4.756859 4.454531 4.561141 3.804242 2.424599 6.016639 2.797952 1.397482 4.528066 2.420312 0.000000 5.881529 7.198279 7.235089 5.126582 5.244230 5.066295 4.307049 2.801945 6.518355 2.424274 2.424016 5.213119 1.398634 1.398420 0.000000 1.941595 4.814123 5.731844 2.397492 2.452588 3.828645 4.736955 4.738735 4.763912 5.665123 4.342889 1.511804 6.173796 4.991956 5.879638 0.000000 4.934387 3.326101 2.664240 2.318573 2.138564 1.135839 2.204147 2.703951 2.168573 3.075675 3.672568 2.546320 4.213905 4.666166 4.892988 4.047907 0.000000 4.451822 2.879519 3.786373 4.588941 2.715137 2.192876 1.110898 2.162616 2.813028 3.380827 2.683992 3.955900 4.542627 4.052517 4.812404 4.878425 3.130200 0.000000 5.823947 3.366375 3.105926 4.694990 3.441624 2.182765 1.111801 2.158147 2.626755 2.667506 3.384301 4.496020 4.038432 4.542653 4.805235 5.764509 2.604243 1.764283 0.000000 2.524795 2.437827 3.913783 3.220378 1.020808 2.125456 2.795123 3.511430 2.734646 4.751131 3.514956 2.146072 5.724856 4.752388 5.728852 2.670057 3.036316 2.584920 3.748225 0.000000 6.687560 5.465512 4.649162 4.609090 4.504649 3.413784 2.729373 2.166236 4.394920 1.088364 3.416064 4.927580 2.155839 3.886283 3.408255 6.252904 2.982851 3.710693 2.475079 5.179600 0.000000 3.145727 4.734798 5.746603 4.282564 3.017492 3.408519 2.730286 2.165218 4.660455 3.415579 1.088481 3.563068 3.886115 2.156764 3.408616 3.940182 4.005440 2.498809 3.719998 2.937136 4.318826 0.000000 7.447329 7.612446 7.007548 5.590963 6.021179 5.366050 4.674676 3.410729 6.627522 2.156819 3.886782 6.029859 1.089110 3.407614 2.159649 7.057613 4.861270 5.486455 4.736597 6.703703 2.479112 4.975205 0.000000 4.554670 7.108843 7.778648 5.328230 5.011731 5.364284 4.675974 3.410579 6.807542 3.886859 2.156719 4.982851 3.407510 1.088913 2.159364 5.130800 5.547837 4.754006 5.489309 5.177311 4.975180 2.480379 4.307515 0.000000 6.599470 8.268812 8.284410 5.907181 6.224142 6.117029 5.395131 3.890027 7.583931 3.409810 3.409859 6.058375 2.159823 2.160028 1.088082 6.595680 5.884545 5.879692 5.872065 6.708799 4.305325 4.306310 2.487728 2.488138 0.000000 2.530109 4.937070 5.898327 2.930108 3.008634 4.372712 5.469821 5.674120 5.014106 6.602845 5.379893 2.173975 7.191493 6.091286 6.965538 1.107571 4.599647 5.571251 6.440475 3.114646 7.094868 4.922149 8.048263 6.226302 7.686666 0.000000 2.527729 5.845579 6.575497 2.609107 3.331714 4.576830 5.391635 5.108583 5.660439 5.865034 4.587053 2.159697 6.135645 4.932072 5.713834 1.110744 4.599009 5.632608 6.419187 3.670750 6.520195 4.326351 6.950154 4.959732 6.278469 1.783689 0.000000 5.725704 0.995486 2.371724 5.407432 3.638245 3.293826 3.949223 5.396594 1.986355 6.339718 6.061815 4.804668 7.665697 7.438221 8.147224 5.638367 4.112461 3.719626 4.045383 3.361018 6.212808 5.695742 8.459002 8.089248 9.223644 5.625763 6.691697 0.000000 0.4002207 0.3400747 0.2207827 -10.02031 -9.96974 -9.96718 -9.91878 -9.91434 -9.90319 -9.90283 -9.90257 -9.90211 -9.90125 -1.05025 -0.99204 -0.96260 -0.86423 -0.79144 -0.78466 -0.73277 -0.68689 -0.67950 -0.65735 -0.61877 -0.57367 -0.55523 -0.54724 -0.53198 -0.49648 -0.46493 -0.45610 -0.43596 -0.42995 -0.42646 -0.42105 -0.41190 -0.40291 -0.38647 -0.37777 -0.37173 -0.36869 -0.35985 -0.35087 -0.34375 -0.33496 -0.32245 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22.39125 22.43271 22.53761 22.55974 22.58217 22.59561 22.64751 22.68544 22.69038 22.79989 31.48030 41.44087 41.52644 41.53940 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82118 -18.77900 -18.75259 -14.03369 -10.04765 -10.02031 -9.96974 -9.96718 -9.91878 -9.91434 -9.90319 -9.90283 -9.90257 -9.90211 -9.90125 -1.05025 -0.99204 -0.96260 -0.86423 -0.79144 -0.78466 -0.73277 -0.68689 -0.67950 -0.65735 -0.61877 -0.57367 -0.55523 -0.54724 -0.53198 -0.49648 -0.46493 -0.45610 -0.43596 -0.42995 -0.42646 -0.42105 -0.41190 -0.40291 -0.38647 -0.37777 -0.37173 -0.36869 -0.35985 -0.35087 -0.34375 -0.33496 -0.32245 -0.30220 -0.30070 -0.29295 -0.27279 -0.26278 -0.25886 -0.23154 -0.22724 -0.22424 -0.21643 -0.06362 -0.05601 -0.03582 -0.03386 -0.02419 0.01495 0.03010 0.03684 0.05133 0.07533 0.09065 0.09961 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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 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 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 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0.19828 0.50998 0.25452 0.50900 0.25478 0.48331 0.18066 0.51967 0.23978 0.51910 0.23763 0.51929 0.25156 0.51940 0.24982 0.51939 0.24817 0.50267 0.19135 0.49957 0.18801 0.46831 0.14308 -0.5153 -0.1543 -2.7650 2.8168 -93.1219 -99.7669 -108.1920 2.3453 10.6579 -0.2319 7.2383 0.5934 -7.8318 2.3453 10.6579 -0.2319 12.6868 54.3191 76.5459 2.5255 10.0257 2.4227 17.5512 45.4551 39.6534 25.8993 -2402.2581 -2036.1989 -890.8970 -144.8062 132.3353 -80.3229 -358.4218 -55.4066 -278.3238 -839.6841 -603.2030 -552.9234 -134.5353 19.2833 -45.9209 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 0 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,7,16,8,6,12,9,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28BrOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s1s12;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631552 0.000000 6.483647 2.326484 0.000000 4.224717 4.662271 4.874592 0.000000 3.182218 2.665252 3.650418 2.338042 0.000000 4.616709 2.428019 2.467142 2.862153 1.462811 0.000000 5.352679 3.336547 3.156776 3.862496 2.528617 1.574569 0.000000 5.504636 4.671255 4.535713 3.674494 3.046765 2.569734 1.519345 0.000000 5.253892 1.402352 1.247200 4.067627 2.485355 1.526954 2.509922 3.877537 0.000000 6.500241 5.646568 5.035602 3.753276 3.931697 3.307511 2.550332 1.418453 4.615433 0.000000 5.103308 5.300872 5.661733 4.202779 3.464854 3.515666 2.554636 1.417402 4.821940 2.439721 0.000000 3.053547 3.876088 4.656548 1.270785 1.371075 2.473357 3.511757 3.537940 3.614063 4.081568 3.829434 0.000000 7.064785 6.925492 6.430491 4.341607 4.926758 4.572987 3.851200 2.459932 5.963211 1.411311 2.821083 4.788671 0.000000 5.803560 6.648322 6.934906 4.737084 4.563835 4.727993 3.856228 2.461095 6.126940 2.821490 1.413955 4.576322 2.444593 0.000000 6.757091 7.361675 7.266280 4.802085 5.196502 5.164538 4.365872 2.846582 6.614269 2.448917 2.449432 5.010948 1.414793 1.413440 0.000000 2.039188 4.769469 5.987180 2.383946 2.501471 3.868281 4.783884 4.671664 4.862354 5.295001 4.549560 1.529083 5.757026 5.079083 5.661442 0.000000 5.202197 3.264629 2.691999 2.378138 2.077484 1.104789 2.190539 2.788255 2.142556 3.028096 3.918719 2.517155 4.248665 4.926131 5.064744 4.040545 0.000000 5.150083 3.143133 3.505280 4.588732 2.790837 2.191324 1.106365 2.171001 2.747587 3.443111 2.670484 3.963818 4.615578 4.073048 4.870145 5.014957 3.092820 0.000000 6.395796 3.704227 2.829688 4.561383 3.442094 2.171542 1.106026 2.174396 2.645437 2.754285 3.381342 4.400302 4.126780 4.572176 4.872614 5.769138 2.504130 1.785815 0.000000 2.602837 2.398257 3.991937 3.238451 1.024224 2.152795 2.966393 3.605894 2.746531 4.697847 3.754400 2.076855 5.667460 4.914045 5.762522 2.658746 2.995336 2.833980 3.915228 0.000000 7.065510 5.608637 4.568110 3.890648 4.207084 3.291337 2.753997 2.180717 4.397399 1.097332 3.435994 4.393901 2.173982 3.918806 3.440416 5.763624 2.760026 3.789498 2.596673 5.059920 0.000000 4.594543 4.973281 5.727132 4.642769 3.402964 3.657561 2.760276 2.178909 4.776978 3.435579 1.097226 3.974909 3.918293 2.177229 3.441279 4.495609 4.319419 2.436767 3.685093 3.380888 4.345014 0.000000 7.965615 7.740411 7.013598 4.854978 5.770254 5.337245 4.724532 3.449498 6.676719 2.175284 3.916663 5.513990 1.095590 3.438665 2.180138 6.499629 4.831939 5.574397 4.843771 6.586324 2.498957 5.013877 0.000000 5.884439 7.295847 7.821482 5.476047 5.214289 5.572901 4.731300 3.450731 6.935518 3.917375 2.177968 5.186230 3.439465 1.095898 2.179648 5.405689 5.866148 4.762637 5.508131 5.405549 5.014698 2.503256 4.346948 0.000000 7.476820 8.424978 8.338087 5.573755 6.176653 6.222562 5.461583 3.942296 7.689173 3.442320 3.443356 5.855350 2.182024 2.180876 1.095715 6.349848 6.070888 5.945889 5.947997 6.731334 4.345054 4.346857 2.513910 2.513551 0.000000 2.562069 5.216048 6.384356 2.678337 3.226737 4.506811 5.623717 5.592882 5.337071 6.084864 5.591584 2.161175 6.539461 6.082806 6.540943 1.099786 4.528531 5.921121 6.535788 3.416829 6.429800 5.582089 7.175792 6.425813 7.179551 0.000000 2.560552 5.661250 6.762970 2.708682 3.191939 4.467666 5.119028 4.675913 5.650437 5.195632 4.325034 2.158424 5.390784 4.555946 5.094874 1.100276 4.576959 5.372731 6.133419 3.401974 5.806992 4.361206 6.112436 4.757802 5.644931 1.803225 0.000000 5.421829 0.995069 2.416959 5.549897 3.649054 3.296590 4.115612 5.532643 1.975912 6.471175 6.207093 4.817026 7.792850 7.576861 8.281275 5.673600 4.037128 3.872140 4.293621 3.356608 6.341106 5.853231 8.577799 8.226642 9.355161 6.034093 6.604338 0.000000 0.4245947 0.2793748 0.1980352 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= 181 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6659 LenP2D= 22251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 1.10D-03 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -718.942862692478 -718.690299162076 0.252563530402 -719.106334249012 -0.416035086936 -719.138966388366 -0.032632139355 -719.271782603129 -0.132816214763 -719.285622510504 -0.013839907374 -719.287472336659 -0.001849826155 -719.287705130033 -0.000232793374 -719.287735754115 -0.000030624082 -719.287737860003 -0.000002105888 -719.287738046410 -0.000000186407 -719.287738076770 -0.000000030360 -719.287738078534 -0.000000001765 -719.287738078697 -0.000000000163 -719.287738078679 0.000000000018 -719.287738078719 -0.000000000040 -719.287738079 16 7.077678977110e+02 -3.787081556352e+03 1.303929733551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 939524096 MDV= 791385981 LenX= 791385981 LenY= 791351315 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.02747818e-01 -6.06878564e-02 -1.08783089e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007038485 -0.010675404 -0.030521251 -0.004244085 -0.012039883 -0.029173375 -0.027436119 0.039214650 0.053237442 0.014483126 0.000306203 0.069804228 0.002243360 0.011843506 0.015831922 -0.010794077 -0.003212032 0.013780388 0.001366353 0.011731052 -0.007621595 -0.007882989 0.005195554 -0.004983370 0.026384740 -0.028076072 -0.025803461 -0.000880593 0.001979599 0.003174060 -0.001110110 -0.002300723 -0.003352587 -0.016661531 0.011121608 -0.064845976 0.004541191 0.004750242 0.009141207 0.005359399 -0.007588653 -0.005862599 0.009490385 -0.002376323 0.001969517 -0.001257146 -0.017487344 0.021160436 -0.005191614 -0.002322684 -0.019189048 -0.001627896 -0.003072970 0.002880233 -0.000575068 -0.003636410 0.002360476 0.001414093 -0.004665071 0.000252527 -0.003373465 0.004062728 0.002488711 -0.002251740 -0.001063969 -0.003978663 0.002423703 0.002048658 0.003455748 0.002502783 -0.003170763 -0.002763164 0.005065804 -0.001050541 0.000964355 0.000919877 0.003053927 -0.002569338 -0.002969730 0.006276829 -0.003147234 0.003022863 0.001154288 0.003310411 0.069804228 0.016154693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.307797573673 -719.307824365846 -0.000026792173 -719.307823977784 0.000000388062 -719.307824498167 -0.000000520383 -719.307824545536 -0.000000047370 -719.307824553252 -0.000000007716 -719.307824553654 -0.000000000402 -719.307824553674 -0.000000000019 -719.307824553693 -0.000000000020 -719.307824554 9 7.070327040465e+02 -3.759095055027e+03 1.290278689272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 939524096 MDV= 791385981 LenX= 791385981 LenY= 791351315 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= 17205 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833889 -18.788190 -18.752369 -14.045962 -10.058618 -10.023996 -9.977713 -9.970088 -9.926055 -9.922479 -9.910731 -9.910371 -9.909730 -9.909410 -9.908792 -1.038871 -0.966436 -0.959587 -0.870979 -0.784308 -0.767085 -0.734906 -0.690165 -0.678041 -0.657786 -0.623137 -0.577825 -0.557061 -0.548443 -0.534571 -0.502821 -0.464971 -0.446455 -0.439439 -0.433351 -0.429817 -0.424190 -0.408894 -0.406019 -0.379356 -0.376067 -0.374744 -0.369321 -0.354528 -0.353167 -0.343609 -0.335115 -0.321499 -0.306354 -0.302780 -0.296436 -0.267981 -0.264763 -0.256003 -0.235704 -0.229142 -0.224588 -0.219951 -0.075782 -0.070634 -0.042296 -0.041422 -0.037455 0.010016 0.031683 0.039689 0.052017 0.076479 0.083290 0.091386 0.100509 0.108100 0.117281 0.121235 0.128281 0.134924 0.137646 0.140637 0.149729 0.154795 0.165965 0.172584 0.181105 0.181901 0.208530 0.211626 0.222995 0.232657 0.244499 0.256529 0.263984 0.272603 0.276986 0.285503 0.291051 0.303864 0.310680 0.316153 0.331889 0.335031 0.339549 0.352507 0.356505 0.365215 0.368694 0.381721 0.389198 0.394183 0.398610 0.410371 0.420771 0.429010 0.434684 0.444934 0.452964 0.461499 0.467587 0.487304 0.491849 0.502740 0.505273 0.520007 0.536368 0.555980 0.578051 0.585987 0.595858 0.608190 0.622299 0.636509 0.648890 0.658869 0.679339 0.699004 0.720618 0.732637 0.753007 0.759663 0.777559 0.803755 0.816750 0.846512 0.857250 0.878598 0.894324 0.902321 0.914537 0.925153 0.938210 0.985178 1.007392 1.027824 1.037827 1.069584 1.081968 1.098400 1.127449 1.129084 1.156736 1.206179 1.243672 1.254154 1.315936 1.392697 1.470280 1.497490 1.599301 1.672579 1.685564 6.605670 22.301864 22.378055 22.418081 22.533278 22.550677 22.564997 22.592025 22.631091 22.663663 22.675178 22.773556 31.482975 41.434861 41.516638 41.536800 29.116166 29.116845 29.117607 22.044713 15.956538 15.958018 15.957509 15.956846 15.956200 15.955464 15.955571 15.955216 15.956040 15.955960 15.954941 2.508901 2.438450 2.853401 2.105186 1.474766 0.887492 1.466108 1.597943 1.604743 1.392637 1.656195 1.697343 1.614883 1.510552 1.437286 1.494247 1.043778 1.422004 1.462313 1.359319 2.099567 1.374347 1.386448 1.433037 1.318316 1.688195 1.318962 1.519365 1.913883 1.694787 1.424547 1.472343 1.045025 1.519982 1.454745 2.249337 0.833751 1.980667 1.117400 1.773185 1.217878 1.983688 1.755715 2.203986 1.491331 1.718539 1.416404 1.874733 1.293433 0.491727 0.492573 0.522716 1.530468 1.528788 1.162166 1.281725 1.324841 1.843781 1.866778 1.137322 1.245976 1.106983 1.249864 1.367159 1.342653 1.395348 1.755966 1.489110 1.541003 1.583794 1.136725 1.533967 1.158666 1.529352 2.021852 1.234935 1.453532 1.331934 1.356158 1.473289 1.471036 1.431579 1.715023 1.720770 1.838906 1.532714 1.697089 1.773579 1.783841 1.598525 1.637809 2.220184 2.089040 1.871195 1.936780 1.778617 1.718864 2.142375 2.169192 1.926712 1.820443 2.004592 1.872323 2.140299 2.204621 2.314371 2.157855 2.082607 2.255842 2.259261 2.425732 2.439555 2.293869 3.135166 2.110146 2.138416 1.959768 2.183098 2.337027 2.646776 2.338414 2.546658 2.745516 2.604567 2.611437 2.899339 2.704653 2.941511 2.754988 2.823297 2.925443 2.937151 2.974668 2.976910 2.987044 2.765578 2.900641 3.066303 2.824539 2.696811 2.780303 2.731449 2.662422 2.528797 2.738855 2.844495 2.924822 2.754717 2.886216 3.411881 3.189640 4.866995 5.116516 5.175142 3.137003 57.406558 57.405028 57.405812 57.407896 57.404576 57.385213 57.399250 57.395717 57.385413 57.395396 57.381887 80.073980 105.853261 105.841960 105.845351 7.070327040465D+02 PT3204.900S 2017-10-22T18:10:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.011117 -0.433524 -0.180130 -0.211399 -0.408253 -0.146219 -0.635125 0.527599 0.157849 -0.411536 -0.389822 0.327214 -0.224655 -0.234473 -0.245175 -0.805656 0.311237 0.235503 0.236218 0.336033 0.240551 0.243268 0.229157 0.230772 0.232440 0.305988 0.312418 0.388604 0.00000 -10.02400 -9.97771 -9.97009 -9.92606 -9.92248 -9.91073 -9.91037 -9.90973 -9.90941 -9.90879 -1.03887 -0.96644 -0.95959 -0.87098 -0.78431 -0.76708 -0.73491 -0.69017 -0.67804 -0.65779 -0.62314 -0.57783 -0.55706 -0.54844 -0.53457 -0.50282 -0.46497 -0.44645 -0.43944 -0.43335 -0.42982 -0.42419 -0.40889 -0.40602 -0.37936 -0.37607 -0.37474 -0.36932 -0.35453 -0.35317 -0.34361 -0.33511 -0.32150 -0.30635 -0.30278 -0.29644 -0.26798 -0.26476 -0.25600 -0.23570 -0.22914 -0.22459 -0.21995 -0.07578 -0.07063 -0.04230 -0.04142 -0.03745 0.01002 0.03168 0.03969 0.05202 0.07648 0.08329 0.09139 0.10051 0.10810 0.11728 0.12124 0.12828 0.13492 0.13765 0.14064 0.14973 0.15479 0.16597 0.17258 0.18110 0.18190 0.20853 0.21163 0.22299 0.23266 0.24450 0.25653 0.26398 0.27260 0.27699 0.28550 0.29105 0.30386 0.31068 0.31615 0.33189 0.33503 0.33955 0.35251 0.35651 0.36522 0.36869 0.38172 0.38920 0.39418 0.39861 0.41037 0.42077 0.42901 0.43468 0.44493 0.45296 0.46150 0.46759 0.48730 0.49185 0.50274 0.50527 0.52001 0.53637 0.55598 0.57805 0.58599 0.59586 0.60819 0.62230 0.63651 0.64889 0.65887 0.67934 0.69900 0.72062 0.73264 0.75301 0.75966 0.77756 0.80375 0.81675 0.84651 0.85725 0.87860 0.89432 0.90232 0.91454 0.92515 0.93821 0.98518 1.00739 1.02782 1.03783 1.06958 1.08197 1.09840 1.12745 1.12908 1.15674 1.20618 1.24367 1.25415 1.31594 1.39270 1.47028 1.49749 1.59930 1.67258 1.68556 6.60567 22.30186 22.37805 22.41808 22.53328 22.55068 22.56500 22.59202 22.63109 22.66366 22.67518 22.77356 31.48298 41.43486 41.51664 41.53680 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 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-0.13468 -0.10171 -0.08737 0.42694 0.14336 0.06093 -0.02193 0.17263 -0.10704 -0.00948 -0.35352 0.25296 -0.05841 0.07409 -0.04014 -0.16048 0.02566 0.16257 0.19169 -0.00355 0.04891 -0.18353 -0.11163 0.06590 0.00595 -0.01304 -0.00144 -0.14349 0.00688 -0.25738 0.03327 0.07232 -0.46980 -0.06483 0.31444 -0.95994 0.17492 -0.57894 -1.10173 -0.50425 -0.63921 -0.15152 -0.15889 -0.89167 -0.15011 -0.48892 -0.40415 0.10724 0.22317 -0.47957 0.00844 -0.42012 -0.06550 0.26856 0.26020 -0.34787 -0.01590 0.01887 0.01570 0.39070 -0.03688 0.22312 0.08813 -0.06481 0.36676 0.05912 -0.34589 -0.05228 -0.00109 -0.00595 0.01941 0.03221 -0.00359 -0.00515 -0.06879 0.03247 0.01203 -0.00944 -0.00174 -0.01379 -0.00381 -0.00047 0.00033 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.21449 0.76973 1.32539 1.34135 0.98891 0.53034 0.56639 0.23868 0.02471 0.01834 0.02253 1.13236 0.85939 0.95322 0.88547 1.07187 1.22289 1.15259 0.29805 0.45381 0.39518 1.13255 0.85912 0.97966 0.85168 1.21226 1.03951 1.11982 0.38175 0.27293 0.36466 1.13255 0.85916 0.97543 0.86814 1.06715 1.27185 1.02906 0.38046 0.43714 0.23467 1.15913 0.83114 0.82472 0.70599 1.14302 0.95562 1.02295 0.42208 0.12524 0.18393 1.17432 0.81405 0.73434 0.59725 0.86209 0.78298 0.96696 0.03500 -0.01932 0.19907 1.17428 0.81410 0.72228 0.72385 0.85525 0.89575 0.91972 0.08223 0.18935 0.23013 1.17440 0.81397 0.75597 0.38943 0.87721 0.80452 0.89948 -0.12116 0.09009 -0.20725 1.17469 0.81383 0.81169 0.24576 0.87129 0.79913 0.74818 0.12986 0.11744 0.11934 1.17439 0.81404 0.75259 0.55359 0.90735 0.80422 0.89997 0.10094 0.23862 0.12344 1.17440 0.81404 0.75297 0.55283 0.90357 0.79667 0.90873 0.09293 0.20593 0.20390 1.17454 0.81419 0.79521 0.20546 0.75525 0.88339 0.84607 0.13746 0.04224 0.03157 1.17442 0.81414 0.75642 0.52324 0.90009 0.79054 0.91253 0.02976 0.18224 0.14137 1.17442 0.81415 0.75555 0.52278 0.90185 0.79775 0.90374 0.06226 0.22782 0.07374 1.17442 0.81417 0.75564 0.53578 0.91908 0.79279 0.88944 0.15079 0.19095 0.01363 1.17448 0.81404 0.73174 0.86354 0.95683 0.91202 0.72558 0.26864 0.17786 0.12447 0.50251 0.18947 0.51263 0.26389 0.50917 0.24234 0.48008 0.18136 0.51559 0.25388 0.51625 0.25347 0.51585 0.25729 0.51597 0.25713 0.51573 0.25513 0.50430 0.18701 0.50388 0.18316 0.46974 0.13832 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 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H -0.040849 -0.424838 -0.213944 -0.255618 -0.373833 -0.146754 -0.606924 0.523336 0.168795 -0.369165 -0.405968 0.314627 -0.224738 -0.234063 -0.236695 -0.749203 0.308027 0.223481 0.248486 0.338558 0.230526 0.230284 0.226863 0.226895 0.229141 0.308684 0.312956 0.391934 0.00000 1.59695263e-02 8.76557340e-02 -9.18133668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0406 0.2228 -2.3337 2.3446 -92.7445 -108.4833 -104.5085 -0.6242 7.3168 -2.1956 9.1676 -6.5712 -2.5964 -0.6242 7.3168 -2.1956 47.6639 76.7412 78.1167 35.3831 14.7294 7.3338 23.3961 52.9948 45.5288 27.5939 -2528.9769 -2431.7736 -873.4388 -261.7009 -13.4837 -207.3370 -389.1647 -162.7270 -261.8171 -992.7145 -579.3185 -576.9820 -140.5035 -54.2070 -77.0423 0 -719.3078246 5.937E-9 1.385E-5 6.8158747,-4.8855195,-1.9303553,-0.4640944,5.4398278,-1.6323978 C01[X(C11H12Br1N1O3)] 0.0159695 0.0876557 -0.9181337 @ 0.000000375 -0.000005843 -0.000010521 0.000009855 0.000003992 0.000007269 0.000021683 -0.000024080 -0.000004721 0.000003368 0.000004155 0.000007095 -0.000023702 0.000016040 -0.000014250 -0.000004339 -0.000054671 0.000029353 0.000011158 0.000024511 -0.000020185 -0.000002336 0.000005522 0.000005720 -0.000043179 0.000038311 0.000001193 -0.000002128 -0.000003026 0.000001866 -0.000002963 0.000014009 -0.000005776 0.000022237 -0.000038084 0.000014585 0.000002315 0.000004216 0.000004133 0.000004149 -0.000001982 -0.000004317 0.000002882 -0.000001161 0.000003682 -0.000008441 0.000042654 0.000003519 -0.000004084 -0.000000046 -0.000013099 0.000001685 -0.000005271 -0.000000814 -0.000003592 -0.000003159 -0.000002152 0.000000859 0.000010986 0.000001233 -0.000000341 -0.000002996 0.000004270 0.000000574 -0.000000604 -0.000000542 -0.000001385 -0.000000006 0.000004013 0.000001529 0.000001648 -0.000000780 0.000002619 0.000001943 0.000000826 0.000002543 -0.000010541 -0.000006240 0.000002185 -0.000005901 -0.000000617 0.000006473 -0.000010616 -0.000004744 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,7,16,8,6,12,9,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28BrOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s1s12;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000193245 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.02659999999986 0 1 AuxInfo=1/0/N:15,13,14,10,11,7,16,8,6,12,9,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28BrOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s1s12;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26631.inp" -scrdir="/scratch/" chk=000193245-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 000193245 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000050 0.178759 0.032458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.191996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.4758093240 185 427 185 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 28 28 28 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 0 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,7,16,8,6,12,9,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28BrOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s1s12;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631552 0.000000 6.483647 2.326484 0.000000 4.224718 4.662272 4.874592 0.000000 3.182218 2.665252 3.650419 2.338042 0.000000 4.616709 2.428019 2.467142 2.862153 1.462811 0.000000 5.352679 3.336547 3.156776 3.862496 2.528617 1.574568 0.000000 5.504636 4.671255 4.535713 3.674495 3.046765 2.569733 1.519345 0.000000 5.253892 1.402352 1.247200 4.067626 2.485356 1.526954 2.509922 3.877537 0.000000 6.500241 5.646568 5.035603 3.753276 3.931697 3.307511 2.550333 1.418453 4.615433 0.000000 5.103308 5.300872 5.661733 4.202780 3.464853 3.515665 2.554636 1.417402 4.821940 2.439721 0.000000 3.053548 3.876088 4.656548 1.270784 1.371075 2.473357 3.511757 3.537940 3.614063 4.081567 3.829434 0.000000 7.064785 6.925492 6.430491 4.341608 4.926757 4.572987 3.851200 2.459932 5.963211 1.411311 2.821083 4.788671 0.000000 5.803560 6.648323 6.934907 4.737085 4.563835 4.727993 3.856229 2.461096 6.126940 2.821491 1.413956 4.576323 2.444593 0.000000 6.757091 7.361675 7.266280 4.802086 5.196501 5.164537 4.365872 2.846581 6.614269 2.448917 2.449432 5.010948 1.414793 1.413440 0.000000 2.039188 4.769470 5.987181 2.383947 2.501471 3.868281 4.783884 4.671665 4.862354 5.295001 4.549560 1.529084 5.757026 5.079083 5.661443 0.000000 5.202197 3.264630 2.692000 2.378137 2.077483 1.104790 2.190539 2.788256 2.142556 3.028096 3.918719 2.517155 4.248665 4.926132 5.064744 4.040545 0.000000 5.150082 3.143133 3.505281 4.588732 2.790837 2.191324 1.106365 2.171001 2.747587 3.443111 2.670483 3.963817 4.615577 4.073049 4.870144 5.014956 3.092821 0.000000 6.395796 3.704227 2.829688 4.561383 3.442094 2.171542 1.106026 2.174396 2.645437 2.754285 3.381342 4.400302 4.126780 4.572177 4.872614 5.769138 2.504130 1.785815 0.000000 2.602837 2.398257 3.991937 3.238452 1.024225 2.152795 2.966392 3.605894 2.746531 4.697847 3.754399 2.076856 5.667460 4.914045 5.762522 2.658747 2.995336 2.833980 3.915227 0.000000 7.065510 5.608638 4.568111 3.890648 4.207084 3.291338 2.753998 2.180717 4.397400 1.097332 3.435994 4.393901 2.173981 3.918807 3.440415 5.763625 2.760026 3.789499 2.596673 5.059920 0.000000 4.594542 4.973281 5.727132 4.642769 3.402963 3.657560 2.760276 2.178908 4.776978 3.435579 1.097225 3.974909 3.918292 2.177229 3.441278 4.495609 4.319419 2.436766 3.685093 3.380888 4.345014 0.000000 7.965615 7.740411 7.013599 4.854978 5.770253 5.337245 4.724532 3.449498 6.676720 2.175285 3.916663 5.513990 1.095591 3.438666 2.180138 6.499629 4.831939 5.574397 4.843771 6.586325 2.498957 5.013877 0.000000 5.884439 7.295847 7.821483 5.476048 5.214289 5.572900 4.731301 3.450731 6.935519 3.917375 2.177969 5.186230 3.439465 1.095898 2.179647 5.405690 5.866149 4.762637 5.508131 5.405550 5.014697 2.503256 4.346948 0.000000 7.476820 8.424978 8.338087 5.573755 6.176653 6.222562 5.461583 3.942296 7.689173 3.442320 3.443356 5.855349 2.182024 2.180876 1.095715 6.349848 6.070888 5.945889 5.947996 6.731334 4.345053 4.346857 2.513910 2.513550 0.000000 2.562069 5.216048 6.384356 2.678337 3.226737 4.506811 5.623717 5.592882 5.337071 6.084864 5.591585 2.161176 6.539461 6.082806 6.540943 1.099787 4.528531 5.921120 6.535788 3.416830 6.429800 5.582088 7.175793 6.425813 7.179551 0.000000 2.560553 5.661250 6.762970 2.708682 3.191939 4.467666 5.119028 4.675913 5.650437 5.195632 4.325035 2.158424 5.390784 4.555947 5.094875 1.100276 4.576959 5.372731 6.133419 3.401975 5.806992 4.361206 6.112436 4.757803 5.644931 1.803225 0.000000 5.421828 0.995069 2.416959 5.549897 3.649055 3.296590 4.115611 5.532643 1.975912 6.471174 6.207093 4.817026 7.792850 7.576861 8.281275 5.673600 4.037129 3.872140 4.293621 3.356608 6.341107 5.853230 8.577800 8.226643 9.355161 6.034093 6.604338 0.000000 C11H12BrNO3 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 0 274.02659999999986 AuxInfo=1/0/N:15,13,14,10,11,7,16,8,6,12,9,1,5,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,16.1/rA:28BrOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s10;s11;s13s14;s1s12;s6;s7;s7;s5;s10;s11;s13;s14;s15;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4245946 0.2793748 0.1980352 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= 7140 NPrTT= 36135 LenC2= 6659 LenP2D= 22251. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 1.10D-03 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 180 180 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -718.963731983738 -718.484568825194 0.479163158544 -719.015867697495 -0.531298872301 -719.273601206405 -0.257733508910 -719.283870765878 -0.010269559472 -719.305328717123 -0.021457951246 -719.307504786737 -0.002176069614 -719.307713046616 -0.000208259879 -719.307793898258 -0.000080851643 -719.307815689242 -0.000021790984 -719.307819730839 -0.000004041597 -719.307820109496 -0.000000378657 -719.307820141182 -0.000000031687 -719.307820147799 -0.000000006616 -719.307820148189 -0.000000000390 -719.307820148206 -0.000000000018 -719.307820148203 0.000000000004 -719.307820148 17 7.070324771293e+02 -3.759094548716e+03 1.290278442115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151355755. IVT= 123805 IEndB= 123805 NGot= 939524096 MDV= 791385677 LenX= 791385677 LenY= 791351011 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523627 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151240444. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 8.47D-15 1.15D-09 XBig12= 2.58D+02 5.80D+00. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.47D-15 1.15D-09 XBig12= 8.51D+01 2.40D+00. 84 vectors produced by pass 2 Test12= 8.47D-15 1.15D-09 XBig12= 4.06D-01 7.72D-02. 84 vectors produced by pass 3 Test12= 8.47D-15 1.15D-09 XBig12= 1.88D-04 1.47D-03. 63 vectors produced by pass 4 Test12= 8.47D-15 1.15D-09 XBig12= 2.95D-08 1.85D-05. 8 vectors produced by pass 5 Test12= 8.47D-15 1.15D-09 XBig12= 2.68D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 8.47D-15 1.15D-09 XBig12= 9.04D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.771 -7.233 161.031 34.260 1.318 121.007 255.552 -2.119 284.756 111.740 10.697 259.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735.600S 2017-10-22T18:17:55.000+02:00 -18.83389 -18.78818 -18.75238 -14.04598 -10.05861 -10.02400 -9.97771 -9.97008 -9.92605 -9.92250 -9.91074 -9.91038 -9.90974 -9.90942 -9.90881 -1.03887 -0.96644 -0.95958 -0.87098 -0.78432 -0.76708 -0.73491 -0.69017 -0.67805 -0.65778 -0.62314 -0.57782 -0.55707 -0.54845 -0.53458 -0.50282 -0.46498 -0.44646 -0.43944 -0.43335 -0.42981 -0.42419 -0.40890 -0.40602 -0.37936 -0.37607 -0.37474 -0.36932 -0.35452 -0.35317 -0.34361 -0.33512 -0.32151 -0.30636 -0.30279 -0.29643 -0.26797 -0.26476 -0.25598 -0.23571 -0.22914 -0.22459 -0.21996 -0.07578 -0.07063 -0.04230 -0.04142 -0.03746 0.01003 0.03172 0.03969 0.05202 0.07648 0.08329 0.09136 0.10050 0.10808 0.11729 0.12124 0.12828 0.13492 0.13766 0.14062 0.14973 0.15479 0.16596 0.17257 0.18112 0.18189 0.20851 0.21163 0.22293 0.23264 0.24441 0.25654 0.26398 0.27258 0.27696 0.28549 0.29101 0.30385 0.31067 0.31614 0.33188 0.33501 0.33953 0.35248 0.35649 0.36516 0.36867 0.38172 0.38919 0.39413 0.39855 0.41036 0.42077 0.42901 0.43467 0.44492 0.45301 0.46154 0.46757 0.48731 0.49184 0.50273 0.50527 0.51998 0.53636 0.55592 0.57804 0.58598 0.59586 0.60817 0.62228 0.63650 0.64880 0.65883 0.67930 0.69898 0.72059 0.73261 0.75301 0.75966 0.77754 0.80375 0.81675 0.84651 0.85725 0.87860 0.89432 0.90232 0.91454 0.92515 0.93820 0.98517 1.00740 1.02784 1.03775 1.06958 1.08197 1.09838 1.12743 1.12909 1.15674 1.20618 1.24366 1.25412 1.31592 1.39269 1.47027 1.49746 1.59931 1.67258 1.68558 6.60568 22.30185 22.37805 22.41808 22.53327 22.55066 22.56500 22.59202 22.63109 22.66366 22.67516 22.77354 31.48296 41.43486 41.51664 41.53680 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 Br O O O N C C C C C C C C C C C H H H H H H H H H H H H -0.040865 -0.424795 -0.213963 -0.255535 -0.373878 -0.146797 -0.606947 0.523224 0.168854 -0.369274 -0.405794 0.314496 -0.224694 -0.234056 -0.236674 -0.749093 0.308067 0.223480 0.248465 0.338582 0.230556 0.230237 0.226853 0.226894 0.229139 0.308667 0.312929 0.391924 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 O O N C C C C C C C C C C C -0.040865 -0.032871 -0.213963 -0.255535 -0.035296 0.161271 -0.135002 0.523224 0.168854 -0.138719 -0.175557 0.314496 0.002159 -0.007162 -0.007535 -0.127498 0.00000 -2.30076536e-01 -7.97971393e-02 -8.89752965e-01 1.50770758e+02 -7.23278247e+00 1.61031160e+02 3.42604596e+01 1.31779564e+00 1.21006559e+02 -7.9573 -0.0006 -0.0005 -0.0002 6.3456 9.4984 16.1020 22.6124 31.7334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8210 22.3619 31.6619 34.1493 56.9562 73.9673 79.4950 95.7167 145.0052 194.0790 236.9217 283.8433 318.9907 340.9212 387.7201 403.1007 455.8547 489.7306 537.0606 552.3938 589.6249 601.0096 614.3124 617.6271 637.2750 652.2165 692.6877 702.6464 758.4282 804.1136 849.4939 867.3168 871.0238 879.0148 925.0500 939.9846 974.6468 990.5729 995.1443 998.9810 1026.8183 1076.3293 1088.0516 1112.8486 1143.9288 1173.1753 1188.1944 1194.1207 1217.0076 1227.5178 1252.7103 1265.7646 1300.3864 1311.0912 1328.4686 1335.5558 1385.1722 1411.1228 1441.9916 1470.0263 1484.7255 1508.0344 1595.0775 1600.6393 1615.3853 1668.6412 2997.2965 3042.8548 3063.4093 3069.2482 3117.2599 3118.5592 3134.0003 3147.0278 3152.2884 3164.6967 3509.8403 3523.4982 9.1178 3.9166 8.0849 6.0400 5.5633 4.7117 6.4474 3.9593 7.0809 7.2543 4.9533 5.9433 10.1756 2.6322 3.0644 2.7907 5.2844 3.5809 3.6971 3.4686 1.8674 3.8981 2.3801 5.6115 3.7312 1.3517 3.8418 1.7718 1.8459 4.9843 1.2624 2.5945 1.7879 2.3740 1.8549 4.1211 1.3956 6.0249 1.3339 2.7952 2.1825 2.1811 1.7741 2.5015 1.1358 1.0561 1.1225 1.3579 2.5160 1.2217 1.7002 1.4896 1.8138 1.3547 1.4885 1.3441 7.4522 1.0959 2.1594 1.1329 2.3216 1.9608 6.0551 9.2055 6.1997 9.3425 1.0595 1.0866 1.1009 1.0566 1.0875 1.0874 1.0907 1.0958 1.1087 1.1015 1.0779 1.0643 0.0013 0.0012 0.0048 0.0042 0.0106 0.0152 0.0240 0.0214 0.0877 0.1610 0.1638 0.2821 0.6100 0.1802 0.2714 0.2672 0.6470 0.5060 0.6283 0.6236 0.3825 0.8296 0.5292 1.2612 0.8928 0.3388 1.0861 0.5154 0.6256 1.8989 0.5367 1.1499 0.7992 1.0808 0.9352 2.1454 0.7811 3.4832 0.7783 1.6435 1.3558 1.4887 1.2375 1.8253 0.8757 0.8564 0.9337 1.1408 2.1956 1.0846 1.5720 1.4061 1.8071 1.3720 1.5477 1.4126 8.4245 1.2858 2.6455 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