Gaussian 09 GINC-KIMIK2019 CBGUSER 000227866 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.03119999999984 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30BrOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19557.inp" -scrdir="/scratch/" chk=000227866.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 000227866 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 15 13 14 13 5 6 7 16 8 9 17 18 19 20 21 22 11 23 12 24 11 12 13 25 26 15 27 28 29 30 1.9605 1.3856 1.4521 1.2118 1.5178 1.5331 1.5332 1.122 1.4052 1.4047 1.0958 1.0957 1.0965 1.0964 1.0957 1.0958 1.394 1.0891 1.394 1.0891 1.4049 1.4041 1.4757 1.0934 1.0941 1.5164 1.1083 1.1078 1.1039 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 6 6 7 4 4 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 2 2 3 2 2 2 15 15 27 1 1 1 14 14 29 2 4 4 4 4 4 4 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 14 14 14 15 15 15 15 15 15 14 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 12 13 13 10 25 25 10 26 26 3 10 10 15 27 28 27 28 28 14 29 30 29 30 30 117.6669 110.3272 110.3701 108.9474 111.5559 107.769 107.7663 119.5563 121.0041 119.4395 112.0433 111.0921 111.2925 107.2829 107.2843 107.616 111.2989 111.0734 112.035 107.6196 107.3177 107.2677 120.3984 120.0958 119.5057 120.4369 119.8325 119.7306 120.0463 118.4441 121.5067 119.8422 120.6089 119.5488 119.8361 120.6764 119.4873 120.6193 110.3695 129.0087 110.7566 108.7942 101.1361 111.2248 113.5933 110.8338 111.1705 107.376 106.9757 111.7762 111.1657 108.1603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 6 6 7 7 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 9 9 4 4 8 8 5 5 23 23 5 5 24 24 12 12 13 13 11 11 13 13 11 11 12 12 2 2 2 27 27 27 28 28 28 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 3 10 15 27 28 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 2 3 2 3 1 29 30 1 29 30 1 29 30 2.7452 -177.7866 71.8103 -50.7332 -167.4698 -117.8729 62.0297 118.3823 -61.7152 0.2437 -179.8537 -64.5527 175.4664 55.5686 58.5031 -61.4777 178.6245 176.6098 56.6289 -63.2689 -55.5973 -175.4914 64.5656 -178.6286 61.4772 -58.4658 63.2631 -56.631 -176.574 179.9153 0.0476 0.0112 -179.8564 -179.9844 -0.0874 -0.0818 179.8152 0.1867 -179.6752 -179.9449 0.1932 -0.0465 179.7935 -179.9436 -0.1036 -0.3153 179.5481 -179.7063 0.157 0.2453 -179.5966 179.6173 -0.2246 -169.1924 10.2186 11.4258 -169.1631 58.0844 178.0566 -60.9738 179.202 -60.8258 60.1438 -54.927 65.0453 -173.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 35590 LenC2= 6479 LenP2D= 21432. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.31D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00326 0.00374 0.00535 0.00702 0.01070 0.01417 0.01746 0.02004 0.02030 0.02064 0.02077 0.02098 0.02104 0.02117 0.02120 0.03915 0.04852 0.05176 0.05319 0.05466 0.05476 0.05555 0.05569 0.05616 0.05698 0.05873 0.06208 0.11669 0.13981 0.14621 0.15765 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16030 0.16155 0.16396 0.16997 0.18207 0.21779 0.22079 0.22493 0.22988 0.24251 0.24466 0.25001 0.25030 0.25368 0.28745 0.29132 0.29692 0.30793 0.31195 0.31436 0.32750 0.32871 0.33040 0.33318 0.34075 0.34092 0.34151 0.34159 0.34169 0.34307 0.34407 0.34425 0.34694 0.34918 0.34953 0.40446 0.41321 0.41642 0.44832 0.45312 0.45607 0.47990 0.50182 0.87895 RFO step: Lambda=-2.29880985D-07. 1 2 3 0.00143749 0.00000103 0.00000000 0.00000060 0.00000012 0.00000012 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 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 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 3.83185 2.66190 2.79515 2.37705 2.89062 2.93438 2.93438 2.09497 2.68287 2.68720 2.08943 2.08924 2.08750 2.08750 2.08924 2.08942 2.66155 2.07238 2.65875 2.07127 2.68040 2.68413 2.80525 2.06943 2.06659 2.88067 2.09375 2.07981 2.08136 2.07634 2.02106 1.94487 1.94563 1.87722 1.93500 1.87854 1.87912 2.10636 2.11397 2.06286 1.93945 1.92661 1.94193 1.88136 1.88179 1.89064 1.94206 1.92680 1.93875 1.89073 1.88227 1.88118 2.11477 2.08083 2.08758 2.11494 2.08915 2.07910 2.08464 2.06511 2.13342 2.09494 2.11647 2.07178 2.09421 2.10985 2.07911 2.13113 1.95471 2.19732 1.96660 1.90237 1.82427 1.88837 1.95334 1.92837 1.95707 1.83198 1.84723 1.93033 1.96036 1.93127 0.02197 -3.12722 1.40684 -0.68962 -2.75148 -2.04609 1.09319 2.06506 -1.07885 0.00892 -3.13499 -1.09991 3.09688 0.99721 1.07810 -1.00830 -3.10797 3.12907 1.04267 -1.05700 -0.99690 -3.09691 1.10043 3.10871 1.00871 -1.07714 1.05809 -1.04191 -3.12776 3.14030 -0.00042 0.00096 -3.13976 3.14079 -0.00263 -0.00306 3.13671 0.00283 -3.13935 -3.13964 0.00137 0.00137 3.13730 -3.13841 -0.00248 -0.00453 3.13763 3.14149 0.00046 0.00246 -3.13358 3.13945 0.00341 -3.08065 0.05300 0.06549 -3.08404 1.13757 -3.10730 -0.94013 -3.04111 -1.00280 1.16437 -0.91244 1.12587 -2.99015 -0.00008 0.00006 0.00005 -0.00012 0.00005 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00015 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00008 -0.00004 -0.00004 -0.00006 0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00029 -0.00007 0.00000 -0.00010 0.00008 -0.00001 -0.00003 -0.00007 0.00011 0.00008 0.00010 0.00008 0.00009 0.00009 0.00008 0.00010 0.00012 0.00004 0.00012 0.00004 0.00009 0.00009 0.00027 0.00004 0.00001 0.00011 -0.00001 -0.00003 0.00002 0.00008 -0.00030 -0.00015 0.00000 -0.00003 0.00006 0.00007 0.00005 0.00002 -0.00003 0.00001 0.00006 0.00006 -0.00003 0.00000 -0.00004 -0.00006 -0.00002 0.00004 0.00011 -0.00006 -0.00002 -0.00004 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00010 0.00015 0.00005 -0.00007 0.00002 0.00003 -0.00002 -0.00002 0.00024 -0.00021 -0.00002 -0.00017 -0.00001 0.00013 -0.00007 0.00018 -0.00006 0.00001 -0.00001 0.00015 0.00036 -0.00017 -0.00035 -0.00038 -0.00004 0.00076 0.00096 0.00097 0.00055 0.00051 0.00058 0.00055 0.00054 0.00050 -0.00038 -0.00046 -0.00041 -0.00044 -0.00052 -0.00047 -0.00031 -0.00039 -0.00034 0.00064 0.00071 0.00067 0.00079 0.00086 0.00082 0.00064 0.00071 0.00067 -0.00006 0.00003 -0.00002 0.00006 0.00006 0.00015 0.00003 0.00011 0.00000 -0.00005 -0.00008 -0.00014 -0.00002 -0.00005 -0.00010 -0.00014 0.00001 0.00006 -0.00011 -0.00006 0.00000 0.00003 0.00012 0.00016 -0.00100 -0.00064 -0.00112 -0.00076 0.00059 0.00082 0.00050 0.00042 0.00065 0.00033 0.00041 0.00064 0.00032 -0.00044 0.00018 0.00017 -0.00017 0.00012 -0.00005 -0.00016 -0.00004 -0.00009 -0.00003 0.00001 0.00004 0.00003 0.00002 0.00005 0.00001 -0.00005 0.00000 -0.00006 -0.00001 -0.00006 -0.00017 0.00029 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00007 0.00025 -0.00023 0.00029 -0.00007 0.00009 -0.00004 -0.00006 -0.00001 -0.00001 0.00002 -0.00019 0.00012 0.00008 -0.00001 0.00002 -0.00002 0.00012 0.00001 -0.00001 -0.00005 0.00006 -0.00013 -0.00006 0.00006 0.00000 0.00005 0.00002 -0.00007 0.00010 -0.00020 0.00010 0.00000 -0.00011 0.00011 -0.00010 0.00000 0.00010 0.00018 -0.00005 -0.00013 -0.00027 0.00025 0.00021 -0.00009 -0.00002 -0.00006 0.00020 0.00033 0.00041 -0.00041 -0.00018 -0.00029 0.00026 0.00006 0.00002 0.00013 -0.00003 0.00171 0.00110 0.00155 0.00094 0.00150 0.00088 -0.00017 -0.00011 -0.00021 0.00011 0.00017 0.00007 0.00007 0.00012 0.00002 0.00050 0.00048 0.00064 0.00051 0.00050 0.00066 0.00055 0.00053 0.00069 -0.00044 -0.00059 0.00015 0.00001 0.00063 0.00047 0.00003 -0.00013 -0.00026 -0.00008 -0.00011 0.00007 -0.00010 -0.00013 0.00005 0.00003 0.00018 0.00001 0.00032 0.00014 0.00000 0.00002 -0.00014 -0.00012 -0.00029 -0.00051 -0.00015 -0.00037 -0.00003 0.00024 -0.00057 0.00005 0.00032 -0.00049 -0.00010 0.00017 -0.00064 -0.00073 0.00010 0.00017 -0.00026 0.00020 -0.00005 -0.00020 -0.00010 0.00002 0.00004 0.00011 0.00012 0.00012 0.00012 0.00013 0.00011 0.00007 0.00004 0.00006 0.00004 0.00003 -0.00008 0.00056 0.00003 0.00004 0.00008 0.00001 -0.00004 0.00003 0.00015 -0.00004 -0.00037 0.00029 -0.00009 0.00014 0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00013 0.00018 0.00005 -0.00001 -0.00002 -0.00008 0.00009 0.00005 0.00010 -0.00012 0.00004 -0.00017 -0.00010 0.00010 0.00000 0.00004 0.00002 -0.00006 0.00005 -0.00030 0.00025 0.00005 -0.00018 0.00013 -0.00007 -0.00002 0.00009 0.00042 -0.00026 -0.00016 -0.00044 0.00024 0.00034 -0.00016 0.00016 -0.00012 0.00021 0.00032 0.00056 -0.00004 -0.00035 -0.00065 -0.00011 0.00002 0.00077 0.00110 0.00094 0.00226 0.00161 0.00214 0.00149 0.00204 0.00139 -0.00054 -0.00057 -0.00062 -0.00033 -0.00036 -0.00041 -0.00024 -0.00026 -0.00032 0.00114 0.00119 0.00131 0.00130 0.00136 0.00148 0.00118 0.00124 0.00136 -0.00050 -0.00056 0.00013 0.00007 0.00069 0.00062 0.00006 -0.00001 -0.00026 -0.00013 -0.00020 -0.00007 -0.00012 -0.00018 -0.00005 -0.00011 0.00019 0.00007 0.00021 0.00008 -0.00001 0.00005 -0.00002 0.00004 -0.00129 -0.00115 -0.00127 -0.00113 0.00056 0.00106 -0.00007 0.00047 0.00097 -0.00016 0.00031 0.00081 -0.00032 3.83112 2.66201 2.79532 2.37679 2.89082 2.93432 2.93418 2.09487 2.68290 2.68724 2.08955 2.08936 2.08763 2.08762 2.08937 2.08953 2.66162 2.07242 2.65881 2.07131 2.68043 2.68405 2.80581 2.06946 2.06663 2.88075 2.09376 2.07977 2.08140 2.07650 2.02102 1.94449 1.94592 1.87713 1.93515 1.87857 1.87911 2.10637 2.11393 2.06289 1.93932 1.92679 1.94198 1.88135 1.88177 1.89056 1.94216 1.92685 1.93885 1.89062 1.88230 1.88101 2.11468 2.08093 2.08758 2.11498 2.08917 2.07903 2.08469 2.06481 2.13368 2.09498 2.11630 2.07191 2.09414 2.10983 2.07920 2.13155 1.95445 2.19717 1.96616 1.90261 1.82461 1.88821 1.95350 1.92824 1.95728 1.83230 1.84779 1.93029 1.96001 1.93063 0.02186 -3.12720 1.40761 -0.68852 -2.75054 -2.04382 1.09481 2.06719 -1.07736 0.01095 -3.13360 -1.10045 3.09631 0.99659 1.07777 -1.00866 -3.10838 3.12883 1.04241 -1.05732 -0.99577 -3.09571 1.10174 3.11001 1.01007 -1.07566 1.05928 -1.04067 -3.12640 3.13981 -0.00098 0.00109 -3.13969 3.14148 -0.00201 -0.00301 3.13669 0.00257 -3.13948 -3.13984 0.00130 0.00125 3.13712 -3.13846 -0.00259 -0.00433 3.13770 -3.14149 0.00054 0.00245 -3.13352 3.13943 0.00345 -3.08194 0.05185 0.06422 -3.08517 1.13813 -3.10624 -0.94020 -3.04065 -1.00183 1.16421 -0.91214 1.12668 -2.99046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000026 0.006186 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.590638e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 14 14 14 15 15 15 13 14 13 5 6 7 16 8 9 17 18 19 20 21 22 11 23 12 24 11 12 13 25 26 15 27 28 29 30 2.0277 1.4086 1.4791 1.2579 1.5297 1.5528 1.5528 1.1086 1.4197 1.422 1.1057 1.1056 1.1047 1.1047 1.1056 1.1057 1.4084 1.0967 1.407 1.0961 1.4184 1.4204 1.4845 1.0951 1.0936 1.5244 1.108 1.1006 1.1014 1.0988 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 5 5 5 6 6 7 4 4 8 4 4 4 17 17 18 4 4 4 20 20 21 5 5 11 5 5 12 11 11 12 8 8 10 9 9 10 2 2 3 2 2 2 15 15 27 1 1 1 14 14 29 2 4 4 4 4 4 4 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 14 14 14 15 15 15 15 15 15 14 6 7 16 7 16 16 8 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 12 13 13 10 25 25 10 26 26 3 10 10 15 27 28 27 28 28 14 29 30 29 30 30 115.7984 111.4326 111.4766 107.5568 110.8676 107.6322 107.6655 120.6853 121.1215 118.1931 111.1221 110.3867 111.2644 107.7939 107.8188 108.3258 111.272 110.3975 111.082 108.331 107.846 107.7837 121.1676 119.2229 119.6095 121.1769 119.6996 119.1234 119.4413 118.3222 122.2361 120.0309 121.265 118.704 119.9895 120.8855 119.1243 122.1046 111.9965 125.8973 112.6779 108.9977 104.5227 108.1958 111.9182 110.4872 112.1318 104.9645 105.8388 110.5999 112.3203 110.6537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 13 13 13 6 6 7 7 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 4 4 9 9 4 4 8 8 5 5 23 23 5 5 24 24 12 12 13 13 11 11 13 13 11 11 12 12 2 2 2 27 27 27 28 28 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 3 10 15 27 28 8 9 8 9 8 9 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 2 3 2 3 1 29 30 1 29 30 1 29 1.2588 -179.1764 80.6059 -39.5124 -157.6481 -117.2321 62.6353 118.3191 -61.8135 0.5109 -179.6217 -63.02 177.4381 57.1358 61.7705 -57.7714 -178.0737 179.2826 59.7406 -60.5617 -57.1184 -177.4396 63.05 178.116 57.7948 -61.7155 60.6243 -59.6969 -179.2073 179.9262 -0.024 0.055 -179.8952 179.9538 -0.1505 -0.1755 179.7202 0.1619 -179.8713 -179.8881 0.0786 0.0784 179.7542 -179.8179 -0.142 -0.2595 179.7729 -180.0061 0.0263 0.1409 -179.5407 179.8772 0.1956 -176.5085 3.0365 3.7524 -176.7026 65.1778 -178.0354 -53.8657 -174.2431 -57.4563 66.7134 -52.2791 64.5076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.03119999999984 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30BrOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.172326 0.000000 4.324629 2.258030 0.000000 8.270726 6.439744 6.607375 0.000000 6.923323 4.955830 5.115183 1.517811 0.000000 8.325716 7.043226 7.341222 1.533150 2.504203 0.000000 9.012157 6.955878 7.407128 1.533178 2.504878 2.535436 0.000000 6.919032 4.765122 4.317771 2.526377 1.405220 3.568104 3.572587 0.000000 5.921613 4.095383 4.839286 2.544264 1.404675 3.096383 3.094546 2.426540 0.000000 4.734000 2.349631 2.428407 4.321908 2.804172 5.067587 5.068403 2.422006 2.421225 0.000000 5.933830 3.642405 2.928669 3.813068 2.429060 4.732441 4.737142 1.394008 2.801085 1.404904 0.000000 4.730329 2.705057 3.656209 3.825172 2.429053 4.387348 4.386607 2.801622 1.394008 1.404090 2.433227 0.000000 3.932642 1.385582 1.211805 5.797013 4.279465 6.498700 6.503043 3.759182 3.783890 1.475655 2.475118 2.512892 0.000000 2.879320 1.452059 2.688623 7.885527 6.393984 8.463004 8.396986 6.111777 5.538862 3.707529 4.887730 4.146994 2.428319 0.000000 1.960539 2.443075 3.038566 8.474177 6.993561 8.851531 9.188527 6.663146 6.179239 4.336454 5.426973 4.819279 3.059738 1.516392 0.000000 8.977163 7.057342 6.888168 1.121995 2.160679 2.158553 2.158543 2.580329 3.452622 4.797203 3.973303 4.589731 6.236321 8.476810 9.036933 0.000000 7.881834 6.800720 7.422145 2.193721 2.815004 1.095811 2.800045 4.075712 2.880628 5.090522 5.057352 4.152816 6.465460 8.198008 8.587218 3.093472 0.000000 9.391888 8.125356 8.390480 2.181780 3.463721 1.095697 2.808940 4.451490 4.129055 6.126139 5.702933 5.454774 7.569416 9.550437 9.946477 2.477368 1.764871 0.000000 7.992746 6.961499 7.051633 2.184883 2.733082 1.096483 3.494701 3.493695 3.368436 4.958306 4.552291 4.457506 6.314859 8.330717 8.546826 2.524518 1.765520 1.769183 0.000000 9.179898 6.809540 7.168860 2.184889 2.734211 3.494627 1.096351 3.501648 3.365604 4.959864 4.560794 4.456354 6.322654 8.215632 9.135831 2.524488 3.806382 3.819307 4.342663 0.000000 10.029548 8.046693 8.450500 2.181604 3.464128 2.808682 1.095743 4.455111 4.127596 6.126806 5.706911 5.454147 7.573276 9.489630 10.259555 2.477104 3.165892 2.638133 3.819143 1.769154 0.000000 8.626677 6.707645 7.489869 2.193630 2.815803 2.799632 1.095793 4.080008 2.878834 5.091730 5.062225 4.152343 6.470371 8.128023 8.945702 3.093369 2.618215 3.165523 3.806119 1.765778 1.764721 0.000000 7.873558 5.736567 4.990164 2.726380 2.166933 3.802265 3.809576 1.089089 3.415915 3.407017 2.150542 3.890705 4.624655 7.028470 7.538509 2.304996 4.541642 4.496518 3.671313 3.684376 4.502792 4.548147 0.000000 6.264115 4.730537 5.781747 2.751445 2.163644 2.972075 2.969025 3.414254 1.089108 3.407746 3.890189 2.152964 4.662934 6.128895 6.768645 3.827477 2.409613 3.905964 3.452683 3.448198 3.903558 2.405865 4.317536 0.000000 6.274652 4.009141 2.641163 4.691279 3.423605 5.630732 5.639059 2.165882 3.894450 2.164368 1.093424 3.420771 2.669559 5.038010 5.491834 4.651546 6.050794 6.549552 5.355405 5.370537 6.556910 6.059135 2.487150 4.983548 0.000000 4.073516 2.347511 3.933621 4.709723 3.424500 5.112021 5.111947 3.895647 2.167148 2.163520 3.421099 1.094087 2.730982 3.674023 4.370910 5.569020 4.673367 6.164244 5.213252 5.213214 6.164205 4.673616 4.984712 2.492316 4.317926 0.000000 3.883414 2.091339 2.533743 8.277878 6.773905 9.007620 8.760481 6.311413 6.076888 4.027443 5.011056 4.711291 2.644156 1.108282 2.178204 8.766662 8.843498 10.082485 8.887445 8.453874 9.853304 8.583726 7.134177 6.765504 4.964514 4.411974 0.000000 3.058966 1.989237 3.721220 8.258489 6.820193 8.807479 8.611535 6.727837 5.805913 4.327614 5.611178 4.460700 3.259569 1.107800 2.207116 8.949783 8.425936 9.880049 8.775757 8.436230 9.698695 8.214530 7.703196 6.230665 5.894859 3.765445 1.824509 0.000000 2.520879 3.410675 3.877811 9.572341 8.087287 9.952480 10.263177 7.726746 7.264223 5.400768 6.458343 5.895981 4.063419 2.181721 1.103858 10.127571 9.673159 11.047189 9.639683 10.182541 11.339148 10.003220 8.578570 7.829859 6.440843 5.398831 2.549740 2.610910 0.000000 2.519387 2.732273 2.467121 8.228721 6.749157 8.612526 9.085683 6.242344 6.127779 4.092312 4.965873 4.821327 2.811165 2.178936 1.110221 8.677559 8.470476 9.698056 8.205081 9.037078 10.137334 8.966814 7.019679 6.840663 4.874095 4.608864 2.539611 3.125013 1.793050 0.000000 0.9202041 0.1740256 0.1571745 -9.92070 -9.91892 -9.91273 -9.91236 -9.91132 -9.90723 -9.90687 -9.88481 -9.88444 -1.03077 -0.94817 -0.79902 -0.76918 -0.74322 -0.70152 -0.68669 -0.67246 -0.62279 -0.60890 -0.57241 -0.55886 -0.51800 -0.50672 -0.48191 -0.44234 -0.44201 -0.43522 -0.41229 -0.40220 -0.39646 -0.38789 -0.38680 -0.37890 -0.37589 -0.36749 -0.35703 -0.34544 -0.34052 -0.32341 -0.31522 -0.30388 -0.30269 -0.29135 -0.28636 -0.26565 -0.24489 -0.23985 -0.23626 -0.23228 -0.22739 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4.459315 2.821501 1.406952 1.420378 2.451510 0.000000 4.320117 1.408619 1.257880 5.866503 4.336988 6.600766 6.602492 3.791623 3.823840 1.484472 2.492676 2.543724 0.000000 2.960481 1.479128 2.733981 8.021140 6.514880 8.616584 8.594509 6.186073 5.657631 3.759925 4.934175 4.250837 2.446540 0.000000 2.027725 2.500044 3.235070 8.679561 7.188380 9.079499 9.447479 6.809945 6.376881 4.479833 5.551571 5.010317 3.191588 1.524386 0.000000 9.499897 7.148596 6.899119 1.108609 2.142877 2.164047 2.164487 2.593784 3.453609 4.831753 4.000839 4.607227 6.278969 8.574539 9.202467 0.000000 8.426200 6.889516 7.518471 2.207064 2.838964 1.105680 2.832876 4.112182 2.920054 5.152629 5.107872 4.202443 6.540017 8.333096 8.796211 3.096747 0.000000 9.983546 8.251890 8.503932 2.197630 3.504863 1.105577 2.789412 4.520075 4.185318 6.221449 5.789025 5.529678 7.677180 9.710233 10.185007 2.501329 1.786604 0.000000 8.602053 7.095278 7.200155 2.208093 2.794351 1.104660 3.526123 3.564234 3.459794 5.078149 4.648508 4.568870 6.448316 8.495884 8.790184 2.519427 1.786146 1.791805 0.000000 9.783890 7.039502 7.243193 2.208188 2.795184 3.526191 1.104658 3.579459 3.449604 5.079202 4.662177 4.560643 6.450914 8.456915 9.431157 2.520465 3.853902 3.802227 4.384764 0.000000 10.601432 8.224239 8.525452 2.197771 3.505432 2.789768 1.105580 4.527131 4.180773 6.222185 5.795540 5.526064 7.678698 9.690650 10.515375 2.501722 3.164848 2.564933 3.802324 1.791865 0.000000 9.175379 6.855289 7.543960 2.206552 2.839425 2.831824 1.105675 4.120249 2.912963 5.153655 5.115672 4.197432 6.542052 8.309618 9.190550 3.096713 2.658846 3.163344 3.853049 1.786450 1.786486 0.000000 8.366920 5.824023 4.973873 2.759103 2.176803 3.850876 3.864630 1.096658 3.433156 3.440209 2.170861 3.918159 4.662603 7.099711 7.676522 2.322700 4.574211 4.560059 3.718918 3.743451 4.571650 4.586254 0.000000 6.778458 4.810491 5.845683 2.778746 2.183554 3.033234 3.022956 3.435433 1.096069 3.436640 3.916902 2.163782 4.704411 6.259398 6.975874 3.834578 2.454347 3.957172 3.543104 3.527467 3.949498 2.440826 4.344177 0.000000 6.678934 4.051883 2.570997 4.749550 3.461017 5.712063 5.723662 2.187208 3.915826 2.168675 1.095095 3.436830 2.671177 5.045510 5.573023 4.692236 6.104815 6.644965 5.453031 5.473710 6.654918 6.116279 2.518687 5.011797 0.000000 4.561494 2.405510 4.016899 4.750370 3.458146 5.186977 5.181842 3.915030 2.180617 2.173807 3.438031 1.093593 2.760853 3.798635 4.584450 5.584516 4.723597 6.236013 5.326421 5.317243 6.231866 4.717813 5.011679 2.501841 4.331353 0.000000 3.938225 2.117164 2.434321 8.350186 6.828925 9.096466 8.905633 6.311631 6.138126 4.009684 4.979526 4.757957 2.583085 1.107967 2.146196 8.796650 8.920800 10.177051 8.979921 8.645240 10.006372 8.718594 7.127960 6.847044 4.887503 4.488613 0.000000 3.083705 2.053183 3.748624 8.487673 7.026499 9.064662 8.907331 6.868751 6.018621 4.431951 5.707022 4.644275 3.294089 1.100588 2.188053 9.133451 8.673113 10.142489 9.040966 8.768155 10.001791 8.502197 7.837273 6.467404 5.933890 3.980399 1.814517 0.000000 2.545225 3.449528 3.982315 9.755872 8.255116 10.178946 10.500804 7.826554 7.451164 5.500988 6.526757 6.071285 4.136677 2.172169 1.101410 10.259826 9.895036 11.284507 9.883165 10.444046 11.576559 10.239021 8.661401 8.043282 6.450107 5.616061 2.470091 2.567963 0.000000 2.556384 2.751298 2.756985 8.343933 6.862741 8.723960 9.256718 6.338277 6.228274 4.194874 5.063935 4.927495 2.952206 2.191628 1.098754 8.766921 8.548859 9.822932 8.327890 9.261197 10.300399 9.113025 7.115915 6.934260 4.962712 4.719066 2.555092 3.108343 1.809440 0.000000 0.9044514 0.1560007 0.1413739 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 35590 LenC2= 6447 LenP2D= 21210. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.91D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -628.999157644390 -629.019108479482 -0.019950835092 -629.205315076981 -0.186206597499 -629.159046889284 0.046268187696 -629.290199992812 -0.131153103528 -629.300208027158 -0.010008034346 -629.300898603616 -0.000690576457 -629.301059033317 -0.000160429701 -629.301064164753 -0.000005131436 -629.301064485103 -0.000000320350 -629.301064560826 -0.000000075723 -629.301064565511 -0.000000004685 -629.301064566883 -0.000000001371 -629.301064566920 -0.000000000037 -629.301064566928 -0.000000000008 -629.301064567 15 6.179796842414e+02 -3.314612667243e+03 1.140639572084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788414. IVT= 119065 IEndB= 119065 NGot= 939524096 MDV= 803749876 LenX= 803749876 LenY= 803716674 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.76486701e-01 -5.04701378e-02 5.68082281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002705231 -0.016166509 -0.010290875 0.009755381 -0.017711307 0.008559365 -0.022819697 0.063524671 -0.019361591 0.003207696 0.007355329 -0.001229160 0.013356115 0.004871185 -0.001099267 0.003596079 -0.001466933 -0.005318319 0.004050775 0.000161927 0.005132856 0.001171621 0.003943277 -0.000708947 0.000675695 -0.005375236 0.000756490 -0.005845781 0.006472650 -0.001764128 -0.004123124 0.009909011 -0.002159223 -0.005680527 -0.011420578 0.002751355 0.022597876 -0.045367262 0.015190540 -0.002557265 -0.004725059 0.009313736 -0.010464454 0.021801622 -0.001378608 -0.005497349 -0.006117028 0.001156019 -0.003191292 -0.005412343 0.001924554 0.006854085 -0.000724046 0.000344054 -0.001865328 0.002337626 -0.004857161 -0.001544719 0.003786594 0.004099015 0.006807274 -0.000872336 -0.000579639 -0.003274402 -0.005702117 0.000064553 0.004026210 0.002680586 -0.000491813 0.000997105 -0.004209356 0.000473509 -0.001919249 0.000741459 -0.000115081 -0.000136603 0.001115168 -0.000259864 -0.003592318 -0.000379900 -0.002460635 -0.006691353 0.004623626 -0.003416159 0.000925667 -0.002116163 0.001714028 -0.001523351 -0.005558560 0.004010394 0.063524671 0.010842719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.311357365371 -629.311392783161 -0.000035417790 -629.311390542654 0.000002240507 -629.311393296925 -0.000002754271 -629.311393315249 -0.000000018324 -629.311393327773 -0.000000012524 -629.311393328598 -0.000000000825 -629.311393328627 -0.000000000029 -629.311393328632 -0.000000000005 -629.311393329 9 6.172854827056e+02 -3.279798464025e+03 1.123624020084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788414. IVT= 119065 IEndB= 119065 NGot= 939524096 MDV= 803749876 LenX= 803749876 LenY= 803716674 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= 16471 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810523 -18.763156 -10.032592 -9.974089 -9.960826 -9.927907 -9.925912 -9.917458 -9.917281 -9.917105 -9.913381 -9.912698 -9.890598 -9.890285 -1.011366 -0.933684 -0.793457 -0.760098 -0.738815 -0.698504 -0.684499 -0.674106 -0.620189 -0.608480 -0.571810 -0.558288 -0.521907 -0.506979 -0.480152 -0.443549 -0.440271 -0.428415 -0.412536 -0.400367 -0.397709 -0.386416 -0.381684 -0.379242 -0.373051 -0.369204 -0.357634 -0.344937 -0.337772 -0.322265 -0.315946 -0.304405 -0.302387 -0.294988 -0.288453 -0.265916 -0.244073 -0.240775 -0.236377 -0.233406 -0.229199 -0.088312 -0.056632 -0.046235 0.000869 0.039390 0.041733 0.047878 0.055798 0.082645 0.097179 0.099459 0.105160 0.106349 0.107198 0.119563 0.127628 0.141322 0.148153 0.155374 0.156523 0.161486 0.162684 0.170688 0.180894 0.182437 0.188361 0.197014 0.202882 0.207033 0.212664 0.215114 0.239854 0.245853 0.251425 0.264641 0.266514 0.275044 0.280810 0.288206 0.295751 0.300943 0.306670 0.314007 0.319065 0.326070 0.344210 0.351729 0.359385 0.362332 0.376810 0.385568 0.389096 0.396639 0.402088 0.407150 0.425312 0.427544 0.434141 0.439349 0.443041 0.445476 0.467911 0.469006 0.477132 0.481468 0.510003 0.525309 0.533380 0.545061 0.573828 0.608744 0.626583 0.636653 0.667545 0.687493 0.717459 0.730437 0.751767 0.777692 0.821022 0.840471 0.868099 0.887321 0.897365 0.911693 0.922228 0.945258 0.951136 0.967879 0.993105 1.024292 1.031212 1.055054 1.074324 1.080723 1.090907 1.102983 1.110027 1.123210 1.127634 1.165213 1.200170 1.206381 1.225121 1.253483 1.279906 1.360048 1.387323 1.485306 1.681616 1.751887 6.066960 22.292072 22.454484 22.478041 22.544751 22.572724 22.579331 22.609768 22.617142 22.664757 22.676933 22.732953 22.781760 41.514189 41.555133 29.115581 29.117087 15.956091 15.958715 15.958220 15.953468 15.955563 15.954269 15.958719 15.954148 15.954476 15.954181 15.957138 15.957180 2.470243 2.801374 1.488229 0.998795 1.412061 1.335637 1.613575 1.475063 1.349749 1.589315 1.501671 1.441861 1.543485 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2.842346 2.973848 2.878680 3.176246 2.903102 2.848559 3.011571 2.943553 2.680533 2.939002 2.900732 2.636280 2.641511 2.564810 2.724352 2.564677 2.859915 2.832540 2.624686 2.825665 2.531459 2.791611 2.982401 2.807274 2.896695 2.984306 5.058133 5.370082 2.968720 57.409752 57.402661 57.411350 57.407861 57.406522 57.378943 57.401104 57.397217 57.390168 57.383105 57.400148 57.382345 105.848431 105.839742 6.172854827056D+02 PT1553.200S Sun Jan 7 09:11:08 2018 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 Br O O C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.017260 -0.265637 -0.231426 -0.234511 0.580695 -0.703768 -0.704842 -0.470254 -0.396743 0.232026 -0.364785 -0.345419 0.189674 -0.270425 -0.696724 0.208858 0.214991 0.219391 0.232695 0.231833 0.219681 0.214745 0.245550 0.241683 0.264427 0.272984 0.242005 0.251796 0.284029 0.320210 0.00000 -9.92791 -9.92591 -9.91746 -9.91728 -9.91710 -9.91338 -9.91270 -9.89060 -9.89029 -1.01137 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0.58519 0.94059 0.92791 0.73600 0.07584 0.11712 0.22144 1.17463 0.81379 0.80473 0.25083 0.90838 0.80481 0.73142 0.06418 0.09275 0.16701 1.17441 0.81417 0.75000 0.59441 0.68320 0.99353 0.91155 0.03704 0.20996 0.09294 1.17445 0.81419 0.73128 0.78746 0.95811 0.75689 0.87792 0.24833 0.16537 0.13521 0.51774 0.27073 0.51129 0.27586 0.51070 0.27394 0.51065 0.25989 0.51071 0.26046 0.51068 0.27368 0.51137 0.27629 0.51567 0.24559 0.51620 0.24875 0.51095 0.22196 0.51160 0.21802 0.50535 0.24757 0.51177 0.23165 0.50775 0.21252 0.50704 0.18042 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 Br O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.015604 -0.269630 -0.262627 -0.238212 0.561252 -0.688487 -0.689547 -0.454065 -0.389544 0.228785 -0.347383 -0.345199 0.187460 -0.261194 -0.649212 0.211528 0.212856 0.215360 0.229463 0.228830 0.215640 0.212346 0.238735 0.235046 0.267096 0.270382 0.247077 0.256574 0.279729 0.312542 0.00000 7.27992335e-01 1.70335135e-02 5.24166960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8504 0.0433 1.3323 2.2805 -82.3566 -102.3065 -103.1283 -3.6133 -6.6503 -3.6464 13.5739 -6.3760 -7.1979 -3.6133 -6.6503 -3.6464 88.8933 73.7979 99.9577 69.7573 55.7352 57.8520 40.9385 33.7132 35.1643 11.3315 -6180.2375 -986.0646 -703.2160 -335.2575 -576.7395 -132.6620 -154.1350 -474.8671 -162.1159 -1370.3053 -1284.4908 -284.4576 -123.1953 -165.1600 -75.6811 0 -629.3113933 4.788E-9 5.759E-5 10.0918368,-4.7404113,-5.3514255,-2.68638,-4.944348,-2.7110279 C01 [X(C12H15Br1O2)] 0.7279923 0.0170335 0.524167 @ -0.000011557 0.000074494 0.000038154 0.000059064 -0.000098232 -0.000014151 0.000093022 -0.000084162 0.000022418 0.000082103 -0.000029144 0.000061878 -0.000037630 0.000027843 -0.000009123 -0.000032184 0.000043098 0.000015775 -0.000040328 0.000038531 -0.000074381 0.000024580 0.000001927 -0.000024776 0.000007516 0.000011455 0.000000499 0.000169082 -0.000126839 0.000015196 -0.000055958 0.000006317 0.000004261 -0.000026728 0.000030690 -0.000002700 -0.000242264 0.000234383 -0.000048343 -0.000022104 -0.000003241 0.000066673 0.000046697 -0.000188357 -0.000087854 -0.000016630 -0.000024781 0.000013007 -0.000016996 -0.000027668 0.000014255 0.000035373 -0.000007735 -0.000010783 -0.000006137 0.000009598 -0.000030791 -0.000002142 0.000014199 0.000029320 0.000037659 -0.000009140 0.000007734 0.000001383 -0.000038148 0.000002847 0.000006177 0.000014255 0.000003597 -0.000002243 -0.000014054 0.000005451 0.000015405 0.000013579 0.000000884 -0.000004271 -0.000014182 -0.000000899 -0.000029790 0.000005948 -0.000008863 -0.000016532 0.000026798 -0.000002052 -0.000001080 0.000046220 0.000006955 -0.000013488 0.000066349 0.000005811 256.03119999999984 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30BrOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000227866 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.03119999999984 0 1 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30BrOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20108.inp" -scrdir="/scratch/" chk=000227866-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 000227866 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000071 0.068307 0.022544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.312056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.5775302527 181 415 181 55 55 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 30 30 30 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 0 256.03119999999984 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30BrOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.377853 0.000000 4.776444 2.334493 0.000000 8.823056 6.557260 6.658006 0.000000 7.462222 5.062176 5.156271 1.529652 0.000000 8.905401 7.163828 7.450600 1.552806 2.546941 0.000000 9.590931 7.131974 7.475089 1.552805 2.547607 2.557381 0.000000 7.414590 4.846403 4.311746 2.563578 1.419716 3.627160 3.635936 0.000000 6.443923 4.179459 4.890498 2.571076 1.422007 3.158159 3.151957 2.438295 0.000000 5.187915 2.398807 2.444511 4.382741 2.853096 5.158325 5.159161 2.448500 2.448419 0.000000 6.390325 3.705355 2.904653 3.864455 2.463535 4.809190 4.817020 1.408432 2.820873 1.418407 0.000000 5.228840 2.772902 3.715440 3.868551 2.464359 4.463914 4.459315 2.821502 1.406952 1.420378 2.451510 0.000000 4.320117 1.408619 1.257881 5.866504 4.336989 6.600766 6.602492 3.791624 3.823841 1.484473 2.492676 2.543724 0.000000 2.960481 1.479128 2.733980 8.021141 6.514880 8.616585 8.594509 6.186073 5.657631 3.759924 4.934174 4.250838 2.446539 0.000000 2.027726 2.500044 3.235069 8.679562 7.188381 9.079500 9.447479 6.809945 6.376882 4.479833 5.551571 5.010318 3.191588 1.524385 0.000000 9.499897 7.148597 6.899120 1.108609 2.142877 2.164047 2.164487 2.593784 3.453609 4.831753 4.000840 4.607226 6.278970 8.574539 9.202467 0.000000 8.426200 6.889516 7.518471 2.207063 2.838964 1.105681 2.832876 4.112183 2.920054 5.152629 5.107872 4.202443 6.540017 8.333096 8.796211 3.096747 0.000000 9.983546 8.251890 8.503933 2.197630 3.504863 1.105577 2.789412 4.520076 4.185318 6.221449 5.789026 5.529678 7.677180 9.710233 10.185007 2.501329 1.786604 0.000000 8.602054 7.095279 7.200156 2.208093 2.794351 1.104659 3.526122 3.564235 3.459794 5.078149 4.648508 4.568870 6.448317 8.495884 8.790185 2.519427 1.786146 1.791806 0.000000 9.783890 7.039503 7.243193 2.208189 2.795185 3.526192 1.104658 3.579460 3.449605 5.079202 4.662178 4.560643 6.450915 8.456915 9.431158 2.520465 3.853902 3.802227 4.384764 0.000000 10.601432 8.224239 8.525452 2.197770 3.505431 2.789768 1.105580 4.527131 4.180773 6.222185 5.795540 5.526064 7.678698 9.690649 10.515375 2.501721 3.164849 2.564932 3.802323 1.791865 0.000000 9.175378 6.855289 7.543960 2.206552 2.839425 2.831824 1.105676 4.120250 2.912962 5.153655 5.115673 4.197432 6.542052 8.309618 9.190550 3.096713 2.658846 3.163343 3.853049 1.786451 1.786487 0.000000 8.366919 5.824022 4.973873 2.759103 2.176803 3.850875 3.864629 1.096657 3.433156 3.440208 2.170861 3.918158 4.662603 7.099710 7.676522 2.322700 4.574211 4.560059 3.718918 3.743451 4.571649 4.586254 0.000000 6.778458 4.810491 5.845684 2.778746 2.183555 3.033235 3.022956 3.435434 1.096069 3.436641 3.916903 2.163783 4.704411 6.259399 6.975875 3.834578 2.454347 3.957172 3.543105 3.527467 3.949499 2.440826 4.344178 0.000000 6.678935 4.051884 2.570998 4.749550 3.461017 5.712064 5.723662 2.187208 3.915826 2.168676 1.095095 3.436830 2.671177 5.045511 5.573023 4.692236 6.104815 6.644965 5.453031 5.473710 6.654918 6.116280 2.518686 5.011798 0.000000 4.561494 2.405510 4.016899 4.750371 3.458147 5.186978 5.181842 3.915031 2.180618 2.173807 3.438032 1.093594 2.760853 3.798635 4.584451 5.584517 4.723597 6.236013 5.326422 5.317244 6.231866 4.717813 5.011679 2.501841 4.331354 0.000000 3.938225 2.117164 2.434320 8.350186 6.828925 9.096467 8.905633 6.311631 6.138127 4.009684 4.979525 4.757957 2.583084 1.107967 2.146196 8.796650 8.920799 10.177052 8.979922 8.645240 10.006372 8.718594 7.127959 6.847044 4.887503 4.488613 0.000000 3.083705 2.053182 3.748623 8.487673 7.026499 9.064663 8.907331 6.868751 6.018621 4.431951 5.707021 4.644275 3.294089 1.100589 2.188053 9.133451 8.673113 10.142488 9.040966 8.768155 10.001790 8.502196 7.837272 6.467404 5.933890 3.980399 1.814517 0.000000 2.545225 3.449528 3.982315 9.755872 8.255116 10.178946 10.500804 7.826554 7.451164 5.500988 6.526757 6.071285 4.136676 2.172169 1.101410 10.259827 9.895036 11.284507 9.883165 10.444047 11.576559 10.239021 8.661401 8.043282 6.450107 5.616061 2.470091 2.567963 0.000000 2.556383 2.751298 2.756984 8.343933 6.862741 8.723960 9.256718 6.338277 6.228274 4.194874 5.063934 4.927494 2.952205 2.191628 1.098754 8.766921 8.548859 9.822932 8.327890 9.261197 10.300398 9.113024 7.115915 6.934260 4.962712 4.719066 2.555092 3.108342 1.809440 0.000000 C12H15BrO2 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 0 256.03119999999984 AuxInfo=1/0/N:6,7,8,9,11,12,15,14,4,5,10,13,1,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.1/rA:30BrOO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;;s8s10;s9s10;s2s3s10;s2;s1s14;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9044513 0.1560007 0.1413739 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= 35590 LenC2= 6447 LenP2D= 21210. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.91D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 176 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -629.019404320663 -628.993113270883 0.026291049780 -629.184438585453 -0.191325314571 -629.178850406243 0.005588179210 -629.283995188659 -0.105144782415 -629.310155832090 -0.026160643431 -629.311061805485 -0.000905973395 -629.311380242770 -0.000318437285 -629.311391520015 -0.000011277245 -629.311392163040 -0.000000643025 -629.311392318168 -0.000000155128 -629.311392325181 -0.000000007014 -629.311392327420 -0.000000002238 -629.311392327449 -0.000000000030 -629.311392327483 -0.000000000034 -629.311392327 15 6.172854124396e+02 -3.279798014683e+03 1.123623679663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788714. IVT= 119365 IEndB= 119365 NGot= 939524096 MDV= 803749576 LenX= 803749576 LenY= 803716374 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138678368. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 7.45D-15 1.08D-09 XBig12= 3.38D+02 1.35D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.45D-15 1.08D-09 XBig12= 9.05D+01 1.97D+00. 90 vectors produced by pass 2 Test12= 7.45D-15 1.08D-09 XBig12= 2.87D-01 5.94D-02. 90 vectors produced by pass 3 Test12= 7.45D-15 1.08D-09 XBig12= 8.82D-05 8.04D-04. 53 vectors produced by pass 4 Test12= 7.45D-15 1.08D-09 XBig12= 1.04D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 7.45D-15 1.08D-09 XBig12= 1.09D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 7.45D-15 1.08D-09 XBig12= 5.48D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.615 -17.281 150.536 -8.607 -14.213 103.157 317.302 -34.658 298.923 -22.607 -61.114 182.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1524.400S Sun Jan 7 09:17:41 2018 -18.81052 -18.76316 -10.03259 -9.97409 -9.96083 -9.92792 -9.92592 -9.91746 -9.91728 -9.91712 -9.91339 -9.91271 -9.89059 -9.89028 -1.01137 -0.93368 -0.79346 -0.76011 -0.73882 -0.69851 -0.68450 -0.67411 -0.62019 -0.60848 -0.57181 -0.55829 -0.52191 -0.50698 -0.48015 -0.44355 -0.44027 -0.42842 -0.41254 -0.40037 -0.39771 -0.38642 -0.38169 -0.37924 -0.37305 -0.36921 -0.35764 -0.34494 -0.33778 -0.32227 -0.31595 -0.30441 -0.30239 -0.29499 -0.28846 -0.26592 -0.24407 -0.24079 -0.23638 -0.23341 -0.22920 -0.08831 -0.05664 -0.04624 0.00087 0.03936 0.04170 0.04787 0.05578 0.08264 0.09717 0.09946 0.10516 0.10634 0.10720 0.11957 0.12763 0.14132 0.14815 0.15537 0.15652 0.16149 0.16268 0.17069 0.18090 0.18244 0.18835 0.19703 0.20289 0.20702 0.21266 0.21512 0.23987 0.24586 0.25141 0.26463 0.26649 0.27504 0.28081 0.28820 0.29575 0.30094 0.30666 0.31399 0.31905 0.32607 0.34420 0.35165 0.35939 0.36229 0.37680 0.38555 0.38908 0.39663 0.40208 0.40713 0.42527 0.42754 0.43411 0.43933 0.44302 0.44547 0.46793 0.46896 0.47711 0.48140 0.51000 0.52530 0.53338 0.54507 0.57382 0.60875 0.62658 0.63668 0.66752 0.68752 0.71746 0.73045 0.75176 0.77770 0.82106 0.84046 0.86809 0.88731 0.89735 0.91169 0.92220 0.94525 0.95114 0.96788 0.99311 1.02431 1.03122 1.05505 1.07434 1.08072 1.09091 1.10298 1.11002 1.12320 1.12761 1.16520 1.20015 1.20638 1.22510 1.25350 1.27992 1.36005 1.38728 1.48529 1.68162 1.75190 6.06696 22.29207 22.45448 22.47804 22.54475 22.57272 22.57933 22.60977 22.61715 22.66475 22.67694 22.73295 22.78175 41.51419 41.55513 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 Br O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.015621 -0.269630 -0.262648 -0.238027 0.561282 -0.688571 -0.689587 -0.454023 -0.389569 0.228631 -0.347477 -0.345087 0.187469 -0.261105 -0.649243 0.211507 0.212856 0.215355 0.229469 0.228822 0.215627 0.212334 0.238772 0.235014 0.267172 0.270380 0.247064 0.256553 0.279737 0.312544 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 Br O O C C C C C C C C C C C C -0.015621 -0.269630 -0.262648 -0.026520 0.561282 -0.030891 -0.032803 -0.215251 -0.154555 0.228631 -0.080305 -0.074706 0.187469 0.242511 -0.056963 0.00000 8.04993076e-01 9.69122532e-02 3.84927572e-01 2.07615212e+02 -1.72812011e+01 1.50536293e+02 -8.60722534e+00 -1.42130794e+01 1.03156774e+02 -15.4905 -4.2165 -1.3730 -0.0006 -0.0002 0.0006 11.3989 23.6832 37.7380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.8678 23.6236 37.2374 49.8515 85.2499 103.3607 126.0046 173.7205 193.0671 210.6591 221.8912 243.0734 252.9643 338.7279 346.8297 359.3130 406.8617 437.9766 467.3853 488.3011 532.4853 539.7931 600.8488 632.7659 687.6053 723.1376 766.1747 769.7559 821.3147 858.8703 865.4340 889.1286 919.3524 920.3446 952.8993 973.5797 986.4916 994.0031 1008.3092 1034.0970 1050.4836 1069.6521 1108.1943 1114.8190 1155.2762 1166.3585 1188.3355 1220.5143 1225.0019 1248.9241 1287.7486 1293.4258 1308.4160 1328.4152 1366.5086 1378.7591 1392.7390 1398.3721 1414.8273 1429.1792 1436.0816 1466.1730 1467.2163 1478.3741 1482.8641 1501.2792 1572.9735 1618.6921 1619.6314 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