Gaussian 09 GINC-KIMIK2065 CBGUSER 000079138 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 175.98959999999994 0 1 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5924.inp" -scrdir="/scratch/" chk=000079138.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000079138 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 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 3 4 10 11 5 12 13 6 14 7 15 16 8 17 18 9 19 20 21 22 23 24 25 26 1.9678 1.5342 1.5337 1.0983 1.097 1.5313 1.0956 1.0949 1.5297 1.0963 1.5286 1.0969 1.0968 1.522 1.0979 1.0961 1.5203 1.0962 1.0963 1.0947 1.094 1.0946 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 2 2 2 5 5 12 1 1 1 2 2 6 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 21 21 22 7 7 7 24 24 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 10 11 10 11 11 5 12 13 12 13 13 2 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.4674 108.546 108.9075 108.9955 108.72 105.77 111.0487 110.0364 110.738 108.7655 108.8445 107.3078 108.8163 108.5329 103.7636 116.7429 108.8325 109.3664 111.331 109.6518 109.5099 109.435 109.6603 107.1592 112.9074 109.3542 111.1652 107.7377 109.4899 105.8891 111.4973 109.8622 109.8709 109.0862 109.2015 107.2202 110.0974 111.3505 111.0549 107.6816 108.0362 108.4956 110.2602 111.0062 110.993 108.0784 108.0874 108.3097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 2 2 2 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 12 13 5 12 13 5 12 13 1 6 14 1 6 14 1 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -178.1462 -57.6654 60.8042 59.166 179.6468 -61.8837 -55.5377 64.9431 -176.5873 -65.0315 58.1788 -177.4755 57.4172 -179.3726 -55.0269 172.2603 -64.5294 59.8163 -178.1064 -56.8579 60.4573 60.6635 -178.0879 -60.7727 -55.9493 65.2992 -177.3856 -172.4659 -52.533 64.0288 64.1779 -175.8892 -59.3274 -59.8959 60.037 176.5988 -178.6332 -57.5723 60.1548 59.9917 -178.9474 -61.2203 -57.2846 63.7762 -178.4967 175.2607 -65.3802 55.6479 54.4033 173.7624 -65.2096 -60.3127 59.0464 -179.9255 -179.9431 60.3165 -60.2 58.5445 -61.1959 178.2876 -58.3421 -178.0824 61.4011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 3828 NPrTT= 18180 LenC2= 3667 LenP2D= 12608. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.06D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00306 0.00328 0.00387 0.00423 0.00467 0.00493 0.03020 0.03244 0.03486 0.03549 0.03564 0.03784 0.04722 0.04821 0.04826 0.04881 0.04912 0.05028 0.05479 0.05547 0.05624 0.05688 0.08233 0.08371 0.08429 0.08526 0.08972 0.10547 0.12025 0.12169 0.12254 0.12268 0.12341 0.14319 0.15989 0.16001 0.16007 0.16021 0.16056 0.16473 0.17658 0.21787 0.21902 0.21926 0.22436 0.23072 0.24429 0.29165 0.29254 0.29542 0.29619 0.30117 0.30340 0.32501 0.33891 0.33915 0.34017 0.34049 0.34067 0.34098 0.34120 0.34148 0.34180 0.34253 0.34274 0.34282 0.34286 0.34346 0.34414 0.34455 0.37793 RFO step: Lambda=-3.96585525D-08. 1 2 3 0.00138430 0.00000130 0.00000000 0.00000104 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 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 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 3.92407 2.91721 2.90649 2.09136 2.10189 2.92083 2.09563 2.09298 2.90684 2.08707 2.92082 2.09760 2.09917 2.92906 2.08851 2.08794 2.91771 2.09618 2.09575 2.08754 2.08776 2.09024 2.08908 2.09100 2.09087 2.02911 1.91242 1.90513 1.89668 1.86089 1.85103 1.96017 1.92025 1.90474 1.90296 1.91069 1.86245 1.90249 1.88284 1.76209 2.03768 1.92439 1.93324 1.97365 1.90696 1.91347 1.90538 1.90588 1.85469 1.95421 1.89819 1.91572 1.90972 1.92114 1.86243 1.97157 1.90580 1.90406 1.91225 1.91211 1.85435 1.91914 1.95284 1.94435 1.87956 1.87951 1.88571 1.94600 1.93816 1.93666 1.88115 1.88090 1.87818 3.08356 -1.07650 0.96146 0.92524 3.04836 -1.19686 -1.09478 1.02835 3.06631 -1.21944 0.91851 -3.13871 0.94701 3.08495 -0.97227 2.93539 -1.20986 1.01611 3.12910 -1.02819 0.99785 0.99613 3.12203 -1.13512 -1.03539 1.09051 3.11655 -3.05466 -0.94215 1.08944 1.08041 -3.09027 -1.05867 -1.14122 0.97129 3.00288 3.14004 -1.01070 1.00902 1.01325 -3.13749 -1.11777 -1.00767 1.12479 -3.13868 3.06097 -1.13435 0.97863 0.95515 3.04301 -1.12720 -1.08622 1.00164 3.11462 -3.13193 1.05309 -1.03509 1.02243 -1.07574 3.11927 -1.00543 -3.10360 1.09141 -0.00009 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 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 -0.00059 -0.00001 0.00009 0.00001 0.00002 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00004 0.00004 0.00001 0.00001 0.00001 0.00004 0.00001 0.00002 0.00004 0.00002 0.00002 0.00005 -0.00008 0.00000 -0.00013 0.00010 0.00007 -0.00011 0.00001 0.00005 0.00002 -0.00001 0.00005 -0.00001 0.00014 0.00026 -0.00005 -0.00014 -0.00014 -0.00014 0.00000 0.00003 0.00005 0.00000 0.00008 0.00008 -0.00004 -0.00001 -0.00006 0.00007 -0.00005 -0.00004 -0.00007 0.00004 0.00000 -0.00001 0.00008 -0.00005 0.00004 0.00001 -0.00004 0.00004 -0.00001 -0.00004 -0.00001 -0.00003 0.00003 0.00002 0.00003 -0.00026 -0.00030 -0.00020 -0.00006 -0.00010 0.00000 -0.00009 -0.00013 -0.00004 0.00006 0.00020 -0.00018 -0.00012 0.00002 -0.00035 -0.00005 0.00009 -0.00028 -0.00120 -0.00123 -0.00112 -0.00115 -0.00119 -0.00108 -0.00122 -0.00125 -0.00115 -0.00002 -0.00007 -0.00015 -0.00009 -0.00013 -0.00022 0.00029 0.00024 0.00016 -0.00036 -0.00043 -0.00035 -0.00030 -0.00037 -0.00029 -0.00041 -0.00049 -0.00041 0.00043 0.00039 0.00041 0.00047 0.00042 0.00044 0.00052 0.00047 0.00050 0.00028 0.00028 0.00026 0.00039 0.00039 0.00037 0.00030 0.00030 0.00028 -0.00022 -0.00003 0.00010 0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00016 0.00001 0.00002 0.00000 0.00000 -0.00010 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00006 0.00014 0.00002 0.00010 -0.00019 -0.00001 0.00007 0.00011 -0.00007 -0.00003 -0.00003 -0.00006 0.00001 -0.00006 0.00005 -0.00007 -0.00003 0.00011 0.00005 -0.00004 -0.00003 0.00002 0.00003 -0.00004 -0.00005 0.00005 -0.00006 0.00004 -0.00005 0.00008 0.00005 -0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00008 0.00004 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00017 -0.00008 -0.00013 -0.00037 -0.00028 -0.00033 -0.00045 -0.00036 -0.00041 -0.00060 -0.00072 -0.00065 -0.00038 -0.00050 -0.00043 -0.00044 -0.00055 -0.00049 -0.00041 -0.00038 -0.00047 -0.00057 -0.00054 -0.00063 -0.00047 -0.00044 -0.00053 -0.00011 -0.00006 0.00004 -0.00003 0.00002 0.00012 -0.00002 0.00003 0.00012 -0.00050 -0.00047 -0.00056 -0.00050 -0.00046 -0.00055 -0.00048 -0.00044 -0.00053 0.00020 0.00027 0.00024 0.00015 0.00021 0.00019 0.00005 0.00012 0.00009 0.00013 0.00010 0.00015 0.00012 0.00009 0.00014 0.00015 0.00012 0.00017 -0.00081 -0.00004 0.00018 0.00004 -0.00002 0.00002 0.00003 0.00002 0.00015 0.00003 0.00005 0.00000 0.00002 -0.00013 0.00004 0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00006 0.00001 -0.00002 -0.00009 0.00006 -0.00004 0.00012 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00008 0.00032 -0.00012 -0.00017 -0.00003 -0.00009 -0.00004 0.00000 0.00007 0.00003 0.00003 0.00003 0.00001 -0.00007 -0.00002 0.00001 0.00003 0.00001 -0.00010 0.00002 0.00002 0.00002 0.00003 -0.00003 0.00004 -0.00007 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00006 0.00004 0.00004 0.00001 -0.00043 -0.00038 -0.00033 -0.00043 -0.00038 -0.00033 -0.00054 -0.00050 -0.00045 -0.00055 -0.00052 -0.00083 -0.00050 -0.00048 -0.00079 -0.00048 -0.00046 -0.00077 -0.00161 -0.00161 -0.00159 -0.00173 -0.00173 -0.00171 -0.00169 -0.00169 -0.00167 -0.00013 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 0.00026 0.00027 0.00028 -0.00086 -0.00090 -0.00091 -0.00080 -0.00083 -0.00085 -0.00090 -0.00093 -0.00094 0.00064 0.00066 0.00065 0.00062 0.00063 0.00063 0.00058 0.00059 0.00059 0.00041 0.00038 0.00041 0.00051 0.00048 0.00051 0.00045 0.00042 0.00045 3.92326 2.91717 2.90668 2.09140 2.10188 2.92086 2.09566 2.09300 2.90699 2.08710 2.92087 2.09760 2.09918 2.92893 2.08855 2.08796 2.91771 2.09620 2.09577 2.08757 2.08777 2.09026 2.08909 2.09102 2.09089 2.02910 1.91248 1.90514 1.89665 1.86080 1.85109 1.96013 1.92038 1.90473 1.90295 1.91065 1.86244 1.90249 1.88293 1.76240 2.03756 1.92421 1.93321 1.97356 1.90692 1.91347 1.90545 1.90592 1.85473 1.95424 1.89820 1.91565 1.90971 1.92115 1.86246 1.97158 1.90570 1.90408 1.91227 1.91213 1.85437 1.91910 1.95288 1.94428 1.87957 1.87955 1.88572 1.94598 1.93814 1.93661 1.88119 1.88094 1.87819 3.08313 -1.07688 0.96113 0.92481 3.04798 -1.19719 -1.09532 1.02785 3.06586 -1.21998 0.91799 -3.13954 0.94651 3.08448 -0.97306 2.93490 -1.21031 1.01534 3.12749 -1.02979 0.99626 0.99440 3.12030 -1.13683 -1.03708 1.08882 3.11488 -3.05480 -0.94228 1.08933 1.08029 -3.09037 -1.05877 -1.14096 0.97156 3.00316 3.13917 -1.01159 1.00811 1.01245 -3.13832 -1.11862 -1.00856 1.12386 -3.13962 3.06161 -1.13370 0.97928 0.95576 3.04364 -1.12657 -1.08564 1.00223 3.11521 -3.13152 1.05347 -1.03468 1.02294 -1.07526 3.11978 -1.00498 -3.10317 1.09186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000011 0.005919 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.001035e-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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 3 4 10 11 5 12 13 6 14 7 15 16 8 17 18 9 19 20 21 22 23 24 25 26 2.0765 1.5437 1.538 1.1067 1.1123 1.5456 1.109 1.1076 1.5382 1.1044 1.5456 1.11 1.1108 1.55 1.1052 1.1049 1.544 1.1093 1.109 1.1047 1.1048 1.1061 1.1055 1.1065 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 10 2 2 2 5 5 12 1 1 1 2 2 6 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 21 21 22 7 7 7 24 24 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 10 11 10 11 11 5 12 13 12 13 13 2 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 116.2597 109.5735 109.1557 108.6717 106.6209 106.0562 112.3094 110.0225 109.1338 109.0313 109.4747 106.7106 109.0045 107.879 100.9601 116.7507 110.2591 110.7668 113.0818 109.261 109.6337 109.1704 109.199 106.2662 111.9679 108.7581 109.7628 109.4191 110.0734 106.7091 112.9627 109.1943 109.0947 109.564 109.5556 106.2462 109.9586 111.8895 111.4031 107.691 107.6879 108.0432 111.4975 111.0483 110.9627 107.7818 107.7678 107.6116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 2 2 2 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 12 13 5 12 13 5 12 13 1 6 14 1 6 14 1 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 176.675 -61.679 55.0878 53.0124 174.6584 -68.5748 -62.726 58.92 175.6868 -69.8685 52.6267 -179.835 54.2595 176.7547 -55.707 168.1852 -69.3196 58.2187 179.2841 -58.9107 57.1728 57.0739 178.8792 -65.0373 -59.3237 62.4815 178.5651 -175.0194 -53.9813 62.4205 61.9028 -177.0592 -60.6574 -65.3873 55.6507 172.0526 179.9108 -57.9088 57.8125 58.0547 -179.7648 -64.0435 -57.735 64.4455 -179.8333 175.3809 -64.9936 56.0712 54.7259 174.3514 -64.5838 -62.2358 57.3897 178.4545 -179.4462 60.3378 -59.306 58.5808 -61.6352 178.721 -57.607 -177.823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858563 0.000000 3.347848 1.534238 0.000000 1.967837 1.533676 2.594154 0.000000 4.711698 2.527146 1.531321 3.929794 0.000000 2.850605 2.608361 3.177077 1.529701 4.579367 0.000000 5.611822 3.887682 2.526742 5.119753 1.528581 5.548195 0.000000 4.264118 3.174521 3.846623 2.543444 4.954307 1.522039 5.991324 0.000000 6.990172 5.047292 3.879968 6.420093 2.520164 6.917221 1.520331 7.194416 0.000000 2.973983 1.098278 2.152208 2.157522 2.742879 3.526404 4.150416 4.141382 5.149778 0.000000 3.838845 1.096976 2.155917 2.153005 2.719015 2.889774 4.156703 2.888383 5.129328 1.750553 0.000000 3.759845 2.169307 1.095553 2.837641 2.150480 2.847151 2.758387 3.375975 4.157419 3.064244 2.522318 0.000000 2.908082 2.177675 1.094880 2.871615 2.151000 3.532777 2.721640 4.526021 4.147861 2.507259 3.071398 1.764288 0.000000 2.469963 2.153941 3.515042 1.096278 4.680767 2.157315 5.999682 2.785551 7.200795 2.441307 2.467374 3.835800 3.841886 0.000000 4.788125 2.740191 2.162849 4.199625 1.096899 5.145887 2.157672 5.600103 2.759223 2.497847 3.012029 3.059326 2.515172 4.798122 0.000000 5.355770 2.766797 2.160958 4.198858 1.096795 4.711500 2.160472 4.738806 2.741203 3.098320 2.502270 2.481995 3.057928 4.827666 1.765228 0.000000 2.923761 3.529111 4.148260 2.158382 5.604723 1.097922 6.533396 2.130788 7.941263 4.309792 3.877017 3.844296 4.325114 2.483351 6.115612 5.793922 0.000000 3.059883 2.886807 2.883753 2.179953 4.308188 1.096100 5.008521 2.152037 6.442676 3.873154 3.286664 2.289491 3.120371 3.076454 5.020562 4.545018 1.750946 0.000000 5.847514 4.186273 2.750003 5.246217 2.162630 5.364580 1.096240 5.713492 2.145485 4.694615 4.379075 2.527506 3.029080 6.197260 3.066017 2.518296 6.338691 4.682495 0.000000 5.358403 4.179965 2.770700 5.265381 2.162763 5.772719 1.096271 6.462283 2.146983 4.327950 4.693685 3.120023 2.510512 6.188571 2.498329 3.068003 6.659274 5.173177 1.764969 0.000000 4.998998 4.187207 4.651373 3.485355 5.761635 2.158706 6.634798 1.094695 7.850097 5.191299 3.923589 3.988735 5.275695 3.759356 6.507391 5.526337 2.425652 2.489495 6.199462 7.106736 0.000000 4.690027 2.918969 3.410107 2.855934 4.259403 2.173878 5.281805 1.093959 6.366506 3.923523 2.378856 2.895477 4.279053 3.221874 4.976684 3.874303 3.055188 2.499742 4.986153 5.896020 1.767078 0.000000 4.550428 3.489208 4.493784 2.776353 5.527035 2.170649 6.721703 1.094565 7.852322 4.272722 3.075896 4.223479 5.187088 2.570190 6.022477 5.247029 2.510508 3.070015 6.560786 7.209082 1.771555 1.776101 0.000000 7.704096 5.973122 4.679864 7.267502 3.470813 7.663184 2.159074 7.985596 1.094447 6.119070 6.113310 4.832630 4.808567 8.113655 3.758984 3.747692 8.656724 7.072655 2.472828 2.473306 8.557252 7.172506 8.719421 0.000000 7.464998 5.204494 4.194205 6.616628 2.782616 7.026018 2.168652 7.068454 1.094723 5.385959 5.052862 4.354454 4.704259 7.329363 3.128450 2.550826 8.095596 6.617994 2.501171 3.065784 7.694400 6.136334 7.683079 1.771955 0.000000 7.086626 5.198699 4.207742 6.631751 2.781483 7.344347 2.168466 7.689537 1.094695 5.066626 5.328177 4.725355 4.386917 7.321487 2.568989 3.095663 8.350808 6.976367 3.064599 2.504039 8.446646 6.899707 8.246154 1.772034 1.774747 0.000000 1.4222907 0.4554899 0.3686040 -9.88238 -9.88198 -9.87308 -0.77540 -0.72677 -0.70126 -0.68220 -0.62991 -0.58518 -0.55196 -0.51732 -0.49936 -0.43618 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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 O|O|O|O|O|O|O|O|O|O|O|O|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 -9.94844 -9.89976 -9.89798 -9.88851 -9.88337 -9.88238 -9.88198 -9.87308 -0.77540 -0.72677 -0.70126 -0.68220 -0.62991 -0.58518 -0.55196 -0.51732 -0.49936 -0.43618 -0.42634 -0.40849 -0.38566 -0.37986 -0.37501 -0.35493 -0.34660 -0.33739 -0.32212 -0.30819 -0.30058 -0.29469 -0.28554 -0.28435 -0.27755 -0.26848 -0.23267 -0.23046 -0.02736 0.03587 0.04215 0.05694 0.08552 0.09404 0.10503 0.11446 0.11752 0.12870 0.13617 0.14401 0.15529 0.15945 0.16618 0.17004 0.17735 0.18434 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.21113 0.77015 1.35542 1.02182 1.29338 0.54614 0.24213 0.48942 0.04096 0.02641 0.03318 1.17427 0.81418 0.72445 0.61741 0.85052 0.92955 0.89366 0.01290 0.23043 0.14315 1.17425 0.81421 0.72460 0.60616 0.86291 0.93222 0.88420 0.04540 0.20492 0.11657 1.17450 0.81397 0.72398 0.77488 0.92353 0.73283 0.89617 0.17059 0.08151 0.20199 1.17427 0.81422 0.72605 0.60007 0.86848 0.91933 0.88502 0.03816 0.18969 0.13412 1.17426 0.81424 0.72733 0.59275 0.93145 0.85433 0.89295 0.17318 0.03306 0.14949 1.17426 0.81426 0.72607 0.58984 0.86547 0.92314 0.88719 0.04439 0.20129 0.14400 1.17421 0.81437 0.72651 0.67439 0.92879 0.87806 0.92058 0.23383 0.13793 0.21521 1.17422 0.81433 0.72676 0.66921 0.88762 0.92089 0.91458 0.15387 0.22761 0.21218 0.51585 0.24412 0.51700 0.26583 0.52053 0.27564 0.51666 0.25788 0.51806 0.18900 0.51866 0.28591 0.51921 0.29151 0.51597 0.25266 0.51697 0.24639 0.51945 0.28136 0.51907 0.27543 0.51388 0.25835 0.51638 0.25949 0.51480 0.26798 0.51613 0.26541 0.51573 0.27368 0.51559 0.27188 0.4883 2.3596 -0.6532 2.4965 -69.5353 -71.8353 -67.5914 -6.1379 1.5612 0.9455 0.1187 -2.1813 2.0626 -6.1379 1.5612 0.9455 41.1774 56.1880 -10.4259 26.5457 29.7123 -3.9443 14.5021 17.3901 -0.9767 -1.5178 -2675.9299 -786.0217 -237.8515 -162.2702 41.5759 -123.2387 11.3916 25.9895 24.1223 -589.2431 -469.4062 -166.1548 13.5539 -2.8471 -41.9514 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 0 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959330 0.000000 3.506339 1.543719 0.000000 2.076527 1.538050 2.617184 0.000000 4.811513 2.565848 1.545638 3.973255 0.000000 2.939286 2.619461 3.159561 1.538234 4.626990 0.000000 5.787913 3.951837 2.578982 5.194593 1.545630 5.590083 0.000000 4.384640 3.160867 3.748446 2.559779 4.954588 1.549991 5.937769 0.000000 7.138765 5.141623 3.958528 6.521775 2.575830 7.021039 1.543984 7.237308 0.000000 3.024350 1.106700 2.180037 2.163391 2.755715 3.541547 4.216248 4.159456 5.218326 0.000000 3.937019 1.112273 2.178776 2.140424 2.828233 2.912718 4.255245 2.871734 5.289578 1.772809 0.000000 4.012875 2.187499 1.108961 2.899120 2.176383 2.867379 2.795809 3.230583 4.237871 3.098340 2.509187 0.000000 3.002222 2.174990 1.107556 2.835350 2.181084 3.397010 2.819892 4.348503 4.255614 2.563619 3.090657 1.778428 0.000000 2.530570 2.182142 3.554851 1.104429 4.746879 2.188755 6.092600 2.862620 7.322606 2.474529 2.461240 3.891775 3.841506 0.000000 4.790962 2.798422 2.180135 4.230513 1.110000 5.180330 2.178954 5.645465 2.802785 2.528999 3.183489 3.092263 2.525951 4.871351 0.000000 5.475024 2.790828 2.185576 4.260890 1.110831 4.845545 2.179942 4.829944 2.801048 3.045687 2.596639 2.543334 3.099160 4.891205 1.776733 0.000000 2.995841 3.541083 4.158481 2.163560 5.661246 1.105191 6.600828 2.182431 8.058665 4.320662 3.883236 3.907578 4.221544 2.482800 6.144051 5.928394 0.000000 3.095658 2.889520 2.852746 2.176303 4.346015 1.104890 5.040289 2.190626 6.540720 3.859796 3.342601 2.352856 2.912080 3.095209 5.011326 4.713648 1.773246 0.000000 6.103574 4.236896 2.805030 5.333502 2.178707 5.421656 1.109250 5.614055 2.182046 4.749314 4.422912 2.563930 3.146505 6.284652 3.093242 2.535401 6.437107 4.769538 0.000000 5.501510 4.242087 2.802618 5.310722 2.177247 5.725167 1.109024 6.330359 2.181770 4.435184 4.789944 3.111692 2.588285 6.269837 2.530199 3.093128 6.639008 5.067468 1.774457 0.000000 5.121377 4.188372 4.563057 3.511197 5.774101 2.188997 6.578492 1.104680 7.900899 5.218630 3.929861 3.856881 5.086004 3.835106 6.557190 5.655172 2.485829 2.543648 6.099410 6.945503 0.000000 4.806803 2.903087 3.267177 2.878805 4.234978 2.213567 5.175095 1.104793 6.377516 3.941278 2.391425 2.660682 4.073623 3.318437 5.022804 3.957561 3.112841 2.542039 4.804065 5.713932 1.783993 0.000000 4.697310 3.474116 4.408897 2.802108 5.523534 2.208452 6.672076 1.106110 7.887026 4.301791 3.010849 4.082216 5.057021 2.661441 6.085656 5.288453 2.571583 3.117122 6.448066 7.116764 1.785021 1.789148 0.000000 7.893198 6.082542 4.776828 7.386654 3.538947 7.766210 2.203862 8.004573 1.105496 6.215572 6.273353 4.924267 4.944328 8.251123 3.816295 3.819916 8.780999 7.170004 2.532691 2.526318 8.575187 7.147797 8.733551 0.000000 7.639623 5.302088 4.286645 6.742289 2.847999 7.201963 2.198963 7.187164 1.106511 5.425048 5.215759 4.467527 4.823429 7.461602 3.173529 2.620375 8.283091 6.820015 2.546080 3.108630 7.844143 6.230655 7.762750 1.787072 0.000000 7.158339 5.297279 4.278908 6.716435 2.838607 7.428964 2.197826 7.757008 1.106440 5.139756 5.522559 4.801019 4.472669 7.439975 2.612170 3.156621 8.436546 7.029209 3.108255 2.550395 8.518035 6.954661 8.322445 1.786855 1.785897 0.000000 1.3595306 0.4378129 0.3535903 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 3828 NPrTT= 18180 LenC2= 3662 LenP2D= 12568. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.26D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -327.694384638499 -327.774581882212 -0.080197243714 -327.973441603019 -0.198859720807 -327.973601341752 -0.000159738733 -327.976362349047 -0.002761007295 -327.976388324201 -0.000025975154 -327.976390828860 -0.000002504659 -327.976390961293 -0.000000132433 -327.976390965105 -0.000000003812 -327.976390965578 -0.000000000473 -327.976390965602 -0.000000000024 -327.976390965606 -0.000000000004 -327.976390966 12 3.177120076552e+02 -1.634392928369e+03 5.487043666182e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32084180. IVT= 66977 IEndB= 66977 NGot= 402653184 MDV= 371574458 LenX= 371574458 LenY= 371558392 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.92094831e-01 9.28328539e-01 -2.57000254e-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 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004226276 -0.026102785 0.009704287 0.000548291 -0.003572662 0.006137069 -0.000200247 0.002789006 -0.007922773 0.002609194 0.016283695 -0.008417008 -0.003379640 -0.001564870 0.008532132 -0.003191630 -0.001532032 0.004620886 0.001074077 0.001240176 -0.005099346 0.002475178 0.004873738 -0.002287280 0.005970822 0.000108149 0.002887486 -0.000366931 -0.004517321 -0.004180088 -0.001611246 0.008108110 -0.003362626 -0.001569226 0.005188904 0.006243870 -0.002304574 -0.006215176 0.003316215 -0.004432321 -0.000285929 -0.004159108 0.001635696 -0.004966731 -0.006069869 0.001050811 0.007033751 -0.004452740 -0.004260657 -0.004688799 0.001133793 0.004753921 -0.002539340 0.004169203 -0.002991653 0.004254929 0.006280030 -0.001699927 -0.006510787 0.004084706 -0.002766126 0.004470875 0.003720504 0.005741566 0.004113847 -0.002720270 -0.003873744 0.001646950 -0.006391167 0.007458183 0.000301889 0.003362982 0.001091585 0.006312461 -0.003629009 0.002464871 -0.004230051 -0.005501879 0.026102785 0.005601727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -327.982773730154 -327.982825636590 -0.000051906436 -327.982825633953 0.000000002638 -327.982825680044 -0.000000046091 -327.982825687667 -0.000000007623 -327.982825688152 -0.000000000485 -327.982825688165 -0.000000000013 -327.982825688167 -0.000000000002 -327.982825688 8 3.172017297295e+02 -1.622787394661e+03 5.431944601799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32083004. IVT= 66977 IEndB= 66977 NGot= 402653184 MDV= 371574458 LenX= 371574458 LenY= 371558392 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= 7875 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 O O O O O O O O O O O O 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 -9.958111 -9.907026 -9.905235 -9.896695 -9.891192 -9.889287 -9.889039 -9.879832 -0.762821 -0.719444 -0.695304 -0.678303 -0.629922 -0.586860 -0.553518 -0.515688 -0.498009 -0.432708 -0.424233 -0.403510 -0.383949 -0.376434 -0.370297 -0.353494 -0.347213 -0.336652 -0.323966 -0.305738 -0.302392 -0.294508 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0.39511 -0.37509 -0.07743 -0.39617 0.22686 0.02248 -0.07072 -0.02575 -0.13307 0.29203 0.00053 0.11914 -0.27876 -0.31737 -0.24895 0.32332 -0.24549 0.33406 -0.10084 -0.05370 0.38414 -0.21774 -0.43743 -0.88938 0.15117 -0.12398 0.02387 0.18359 -0.25700 -0.35148 -0.81350 0.06343 -0.98613 -0.65057 -0.34171 0.47433 0.66285 0.68534 0.09264 -0.72723 -0.88779 -0.95321 1.30154 -0.22321 -0.13080 -0.33730 -0.41096 -0.38544 0.30238 0.18869 0.34986 -0.03235 -0.18821 -0.13225 -0.10615 -0.04099 -0.05363 -0.05444 -0.09079 -0.06665 0.06255 0.04234 -0.01072 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.21311 0.76733 1.34646 1.00295 1.30392 0.56172 0.26061 0.52256 0.04263 0.02507 0.03575 1.17430 0.81420 0.72445 0.62797 0.84774 0.92174 0.89005 0.01828 0.21489 0.14640 1.17428 0.81423 0.72342 0.62061 0.85592 0.92593 0.87820 0.04526 0.19536 0.12166 1.17462 0.81395 0.73036 0.76878 0.91873 0.68553 0.89251 0.15036 0.11996 0.18218 1.17431 0.81424 0.72436 0.61772 0.85809 0.91438 0.87770 0.03994 0.18759 0.13483 1.17430 0.81426 0.72661 0.61363 0.92990 0.84322 0.88633 0.17476 0.03387 0.14262 1.17431 0.81428 0.72440 0.60834 0.85366 0.91756 0.87854 0.04461 0.19649 0.14561 1.17425 0.81439 0.72476 0.69085 0.92338 0.86252 0.91687 0.23298 0.13716 0.22217 1.17426 0.81436 0.72499 0.68454 0.87573 0.91579 0.90776 0.15287 0.23117 0.21325 0.51151 0.25072 0.51015 0.27720 0.51498 0.28940 0.51119 0.26850 0.51398 0.20302 0.51325 0.29466 0.51336 0.30407 0.51243 0.25775 0.51295 0.25031 0.51412 0.29252 0.51382 0.28608 0.50970 0.26303 0.51199 0.26406 0.51012 0.27308 0.51124 0.27212 0.51098 0.28035 0.51079 0.27807 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 Br C C C C C C C C H H H H H H H H H H H H H H H H H -0.082107 -0.380035 -0.354879 -0.436990 -0.343147 -0.339486 -0.357797 -0.699327 -0.694727 0.237769 0.212647 0.195617 0.220318 0.282995 0.192087 0.182573 0.229824 0.236738 0.193354 0.200103 0.227266 0.223953 0.216804 0.216637 0.208672 0.211138 0.00000 2.23588897e-01 1.09151717e+00 -2.52852256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5683 2.7744 -0.6427 2.9040 -69.4792 -73.0184 -67.6342 -6.9905 1.4093 0.6018 0.5648 -2.9745 2.4097 -6.9905 1.4093 0.6018 47.7692 65.0140 -4.9554 29.3067 34.8922 -2.1565 15.0129 19.8070 0.6769 -1.0292 -2729.9036 -848.0831 -239.7792 -193.4880 30.6466 -159.2997 -4.9951 16.9193 6.4896 -615.7634 -481.2001 -177.1643 5.7932 -6.5161 -52.2894 0 -327.9828257 2.797E-9 2.347E-5 0.4198903,-2.2114702,1.7915798,-5.1972555,1.0477535,0.4474437 C01 [X(C8H17Br1)] 0.2235889 1.0915172 -0.2528523 @ 0.000018949 0.000082358 -0.000004387 0.000076278 -0.000009258 0.000007767 -0.000013610 0.000017312 -0.000021417 -0.000037228 -0.000119232 0.000022038 -0.000002693 -0.000001591 0.000003368 -0.000018847 0.000066448 0.000029792 0.000015609 0.000003864 -0.000004561 0.000007857 -0.000032052 -0.000004963 0.000004374 0.000005610 0.000005991 0.000000308 -0.000026657 0.000004807 -0.000019523 -0.000007011 -0.000005132 0.000006297 0.000009403 0.000015553 -0.000004720 -0.000009754 0.000015912 0.000003024 -0.000003084 -0.000009691 0.000000605 -0.000014309 -0.000000608 -0.000006669 0.000001955 -0.000014937 -0.000012636 -0.000000377 -0.000002822 0.000011785 0.000003951 0.000001833 -0.000006012 0.000025926 -0.000001604 -0.000002062 0.000006315 0.000018176 -0.000006137 0.000006067 -0.000004509 0.000003855 -0.000001660 -0.000018910 -0.000009181 -0.000015613 -0.000019313 -0.000001240 0.000010065 0.000005734 -0.000004656 0.000009800 -0.000014420 -0.000003726 -0.000008476 -0.000003698 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000079138 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H17Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.98959999999994 0 1 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4288.inp" -scrdir="/scratch/" chk=000079138-Freq.chk nprocshared=8 mem=31GB #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 000079138 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 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000045 0.030653 0.010500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.131157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 434.4083921731 125 279 125 36 36 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 26 26 26 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 0 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959329 0.000000 3.506338 1.543719 0.000000 2.076527 1.538049 2.617184 0.000000 4.811513 2.565848 1.545638 3.973255 0.000000 2.939287 2.619460 3.159561 1.538234 4.626990 0.000000 5.787912 3.951837 2.578982 5.194593 1.545630 5.590082 0.000000 4.384640 3.160866 3.748446 2.559779 4.954588 1.549991 5.937769 0.000000 7.138764 5.141623 3.958528 6.521774 2.575830 7.021039 1.543984 7.237308 0.000000 3.024350 1.106700 2.180037 2.163391 2.755715 3.541547 4.216248 4.159455 5.218326 0.000000 3.937020 1.112274 2.178776 2.140424 2.828233 2.912718 4.255245 2.871734 5.289578 1.772809 0.000000 4.012875 2.187499 1.108961 2.899119 2.176384 2.867379 2.795809 3.230582 4.237871 3.098340 2.509187 0.000000 3.002222 2.174990 1.107556 2.835350 2.181084 3.397010 2.819892 4.348503 4.255614 2.563619 3.090657 1.778427 0.000000 2.530571 2.182142 3.554850 1.104429 4.746878 2.188754 6.092599 2.862619 7.322605 2.474529 2.461240 3.891775 3.841506 0.000000 4.790962 2.798423 2.180135 4.230513 1.109999 5.180330 2.178954 5.645465 2.802785 2.528999 3.183489 3.092263 2.525951 4.871350 0.000000 5.475023 2.790828 2.185576 4.260889 1.110830 4.845545 2.179942 4.829944 2.801048 3.045686 2.596638 2.543334 3.099160 4.891204 1.776733 0.000000 2.995841 3.541082 4.158481 2.163560 5.661246 1.105191 6.600827 2.182431 8.058665 4.320662 3.883236 3.907578 4.221544 2.482799 6.144051 5.928394 0.000000 3.095658 2.889520 2.852746 2.176302 4.346015 1.104889 5.040289 2.190626 6.540720 3.859796 3.342601 2.352856 2.912080 3.095209 5.011327 4.713648 1.773246 0.000000 6.103573 4.236895 2.805030 5.333501 2.178707 5.421656 1.109250 5.614055 2.182046 4.749314 4.422911 2.563930 3.146504 6.284651 3.093242 2.535401 6.437107 4.769538 0.000000 5.501509 4.242087 2.802618 5.310722 2.177247 5.725166 1.109024 6.330358 2.181770 4.435184 4.789944 3.111692 2.588284 6.269837 2.530199 3.093128 6.639008 5.067468 1.774456 0.000000 5.121377 4.188372 4.563056 3.511197 5.774101 2.188997 6.578491 1.104681 7.900898 5.218629 3.929861 3.856881 5.086004 3.835105 6.557189 5.655171 2.485830 2.543648 6.099410 6.945502 0.000000 4.806803 2.903088 3.267177 2.878805 4.234979 2.213567 5.175095 1.104792 6.377515 3.941278 2.391425 2.660682 4.073623 3.318436 5.022805 3.957561 3.112841 2.542039 4.804065 5.713932 1.783992 0.000000 4.697311 3.474116 4.408897 2.802108 5.523534 2.208452 6.672075 1.106110 7.887025 4.301791 3.010849 4.082216 5.057021 2.661441 6.085656 5.288453 2.571583 3.117122 6.448066 7.116764 1.785021 1.789148 0.000000 7.893197 6.082542 4.776828 7.386653 3.538946 7.766210 2.203862 8.004572 1.105496 6.215572 6.273352 4.924266 4.944328 8.251122 3.816295 3.819916 8.780998 7.170003 2.532690 2.526318 8.575186 7.147796 8.733550 0.000000 7.639624 5.302089 4.286645 6.742289 2.847999 7.201963 2.198964 7.187164 1.106512 5.425048 5.215759 4.467528 4.823429 7.461602 3.173530 2.620375 8.283092 6.820015 2.546080 3.108630 7.844143 6.230656 7.762750 1.787072 0.000000 7.158338 5.297279 4.278908 6.716435 2.838606 7.428964 2.197826 7.757007 1.106441 5.139755 5.522558 4.801019 4.472669 7.439974 2.612170 3.156621 8.436545 7.029209 3.108254 2.550395 8.518034 6.954661 8.322444 1.786856 1.785897 0.000000 C8H17Br 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 0 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/rA:26BrCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s6;s7;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3595304 0.4378130 0.3535904 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= 3828 NPrTT= 18180 LenC2= 3662 LenP2D= 12568. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 2.26D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -327.724329460159 -327.794412184521 -0.070082724363 -327.978867056931 -0.184454872409 -327.978779875890 0.000087181041 -327.982779222786 -0.003999346896 -327.982857766857 -0.000078544071 -327.982861200515 -0.000003433659 -327.982861422119 -0.000000221604 -327.982861429601 -0.000000007482 -327.982861430412 -0.000000000811 -327.982861430462 -0.000000000049 -327.982861430467 -0.000000000005 -327.982861430 12 3.172016888279e+02 -1.622787390073e+03 5.431944476416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32083466. IVT= 67439 IEndB= 67439 NGot= 4160749568 MDV= 4129670380 LenX= 4129670380 LenY= 4129654314 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749179 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32082921. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 3.96D-15 1.23D-09 XBig12= 1.22D+02 3.53D+00. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.96D-15 1.23D-09 XBig12= 1.12D+01 6.01D-01. 78 vectors produced by pass 2 Test12= 3.96D-15 1.23D-09 XBig12= 3.47D-02 2.22D-02. 77 vectors produced by pass 3 Test12= 3.96D-15 1.23D-09 XBig12= 3.40D-06 2.84D-04. 27 vectors produced by pass 4 Test12= 3.96D-15 1.23D-09 XBig12= 1.04D-10 9.46D-07. 3 vectors produced by pass 5 Test12= 3.96D-15 1.23D-09 XBig12= 2.48D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 343 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.853 -6.034 113.352 -3.200 4.370 82.897 146.874 -20.439 189.222 -7.349 14.814 137.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.300S 2017-06-12T10:58:37.000+02:00 -9.95811 -9.90702 -9.90524 -9.89669 -9.89120 -9.88929 -9.88904 -9.87983 -0.76282 -0.71945 -0.69530 -0.67831 -0.62992 -0.58686 -0.55352 -0.51569 -0.49801 -0.43271 -0.42423 -0.40351 -0.38395 -0.37644 -0.37030 -0.35349 -0.34722 -0.33665 -0.32397 -0.30574 -0.30239 -0.29451 -0.28476 -0.28251 -0.27628 -0.27426 -0.23184 -0.23005 -0.05035 0.03642 0.04313 0.05408 0.08203 0.09111 0.10053 0.10896 0.11323 0.12308 0.13228 0.14107 0.15369 0.15426 0.15866 0.16426 0.17062 0.17881 0.17926 0.18242 0.19098 0.19609 0.20496 0.21229 0.22915 0.23417 0.24493 0.25116 0.26644 0.27499 0.28185 0.29387 0.29965 0.31508 0.31528 0.31855 0.32453 0.34697 0.36744 0.38030 0.40432 0.40761 0.41862 0.43985 0.44505 0.45114 0.47033 0.48307 0.48909 0.50290 0.52115 0.53586 0.56132 0.59155 0.71356 0.76121 0.85783 0.88155 0.91462 0.95295 0.96691 0.98387 1.00217 1.00960 1.02136 1.07171 1.07257 1.08280 1.09286 1.12193 1.12268 1.14493 1.15510 1.17836 1.20372 1.20763 1.23860 1.32414 1.34533 1.47151 6.72094 22.45794 22.52849 22.58256 22.60766 22.64056 22.64527 22.66746 22.68423 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 Br C C C C C C C C H H H H H H H H H H H H H H H H H -0.082145 -0.380002 -0.355016 -0.436826 -0.343198 -0.339638 -0.357869 -0.699268 -0.694656 0.237766 0.212640 0.195663 0.220346 0.282970 0.192112 0.182596 0.229842 0.236771 0.193380 0.200131 0.227263 0.223939 0.216796 0.216622 0.208659 0.211124 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br C C C C C C C C -0.082145 0.070403 0.060993 -0.153857 0.031510 0.126975 0.035642 -0.031270 -0.058252 0.00000 -4.99576576e-01 1.00500565e+00 2.13996887e-01 1.12853374e+02 -6.03432638e+00 1.13352012e+02 -3.20039166e+00 4.37031375e+00 8.28967043e+01 -8.6852 -0.0005 -0.0004 0.0002 8.2477 10.3456 38.3213 64.5247 85.9512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9011 64.2702 85.8290 102.4082 123.9443 133.9903 176.7224 203.7579 223.6021 246.2591 286.8824 299.0931 353.5247 394.9760 538.4754 593.6758 726.9743 751.9299 790.9967 824.3307 854.2508 891.8910 943.3565 962.3663 1003.6563 1031.6022 1047.9995 1064.9680 1079.3286 1097.6818 1135.7029 1163.6859 1178.8736 1206.4520 1234.2397 1258.8177 1266.6961 1290.7856 1295.3431 1310.1728 1319.5397 1341.4439 1355.0395 1368.7040 1388.6783 1389.2983 1447.9451 1465.1505 1470.0035 1475.7219 1475.9134 1478.9483 1479.5941 1487.9016 1490.9328 2951.7189 2954.7258 2966.9528 2972.2306 2973.7963 2980.7169 2994.3071 3010.8752 3018.0320 3028.2180 3044.8834 3048.4620 3061.6202 3068.8544 3071.9318 3080.8414 3087.0278 3.7491 1.6935 3.3576 2.4522 2.5070 1.8230 2.2600 2.0411 1.1357 1.7061 3.3295 2.3898 3.1644 2.8173 2.7600 2.8691 1.0724 1.1592 1.4019 1.5045 1.5779 1.8375 1.6909 1.3404 2.4153 2.8039 2.1438 1.4688 2.0792 1.6643 2.0208 1.9524 1.4828 1.4696 1.3256 1.2524 1.2307 1.0486 1.1257 1.3729 1.3291 1.4549 1.5750 1.4966 1.2164 1.2094 1.0746 1.0699 1.0711 1.0467 1.0428 1.0703 1.0550 1.0829 1.0834 1.0612 1.0633 1.0598 1.0366 1.0613 1.0357 1.0969 1.0611 1.0975 1.0975 1.0907 1.1022 1.0980 1.1008 1.0992 1.0991 1.1015 0.0032 0.0041 0.0146 0.0152 0.0227 0.0193 0.0416 0.0499 0.0335 0.0610 0.1614 0.1260 0.2330 0.2590 0.4715 0.5958 0.3339 0.3861 0.5168 0.6024 0.6784 0.8612 0.8866 0.7314 1.4335 1.7581 1.3872 0.9815 1.4271 1.1815 1.5357 1.5578 1.2141 1.2603 1.1898 1.1692 1.1634 1.0294 1.1129 1.3885 1.3635 1.5425 1.7039 1.6519 1.3820 1.3754 1.3274 1.3532 1.3637 1.3430 1.3384 1.3793 1.3608 1.4125 1.4189 5.4477 5.4693 5.4964 5.3954 5.5299 5.4214 5.7947 5.6676 5.8900 5.9298 5.9582 6.0350 6.0642 6.1081 6.1116 6.1462 6.1849 0.4649 0.0419 0.2114 0.1475 0.1335 0.1413 0.1865 1.2963 0.0094 1.1168 5.1797 0.9623 0.8192 0.1022 9.6061 22.2648 14.1530 1.6709 8.8515 0.1578 21.1907 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