Gaussian 09 GINC-KIMIK2069 CBGUSER 000071149 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.01249999999987 0 1 AuxInfo=1/0/N:8,9,10,13,7,11,12,14,6,1,4,5,2,3/E:(1,2,3)/CRV:4.3,7.3,8.3,12.2/rA:29BrOONN2CCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s6;s6;s2s7;s3s11;s12;s1s5s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12354.inp" -scrdir="/scratch/" chk=000071149.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 000071149 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 79 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 11 29 5 12 6 7 15 14 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 12 27 13 14 28 1.877 1.4269 0.9725 1.3896 1.3383 1.4667 1.4531 1.0199 1.336 1.5324 1.5323 1.5333 1.5335 1.0944 1.0948 1.0964 1.0961 1.0964 1.0952 1.0967 1.0974 1.0965 1.0973 1.0949 1.5129 1.0972 1.3393 1.4055 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 6 6 7 3 4 4 4 8 8 9 4 4 4 11 11 16 6 6 6 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 2 2 2 7 7 12 3 3 11 12 12 14 1 1 5 2 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 29 12 7 15 15 14 8 9 10 9 10 10 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 12 27 12 27 27 11 13 13 14 28 28 5 13 13 107.3286 107.56 110.5753 109.9753 109.6906 104.9921 108.5882 108.5713 109.3791 110.0666 110.097 110.1018 110.8318 112.7436 111.2918 106.8978 106.2818 108.4874 111.3236 111.202 111.4033 107.5059 107.721 107.4882 113.667 111.7873 110.0633 108.6068 105.6458 106.6641 111.7528 110.0831 113.627 106.7331 108.5066 105.7452 110.2885 108.2042 107.3854 111.4842 110.4799 108.8771 114.8183 112.7574 132.4243 102.3689 128.5434 129.0876 123.8189 123.8593 112.3216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 29 29 29 12 5 5 7 7 7 15 15 15 6 6 6 15 15 15 3 3 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 4 16 16 16 17 17 17 2 2 7 7 27 27 3 3 11 11 12 12 28 28 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 5 12 12 6 6 6 6 6 6 7 7 7 7 7 7 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 12 27 14 11 13 8 9 10 8 9 10 11 16 17 11 16 17 1 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 12 27 2 12 27 2 12 27 3 13 3 13 3 13 14 28 14 28 1 5 1 5 55.9403 178.1229 -64.4991 0.006 179.9819 -0.0055 -179.5735 -59.9122 60.255 59.1357 178.7971 -61.0357 -179.8356 -60.0522 62.1149 -58.3764 61.407 -176.4259 179.8962 -0.0047 59.499 179.3523 -60.7634 -59.2242 60.6291 -179.4865 179.2233 -60.9234 58.961 74.7577 -48.634 -166.9774 -166.5089 70.0995 -48.244 -44.9592 -168.3509 73.3057 49.5414 167.9621 -73.6589 -69.7017 48.719 167.098 168.7668 -72.8125 45.5665 -59.777 179.9949 58.7862 176.9998 56.7717 -64.437 61.2795 -58.9486 179.8427 146.3458 -33.6701 -92.207 87.7771 29.9308 -150.085 0.0025 179.9241 -179.9819 -0.0603 -179.8993 0.0016 0.1797 -179.9195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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 29 29 29 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= 6441 NPrTT= 31950 LenC2= 5973 LenP2D= 19924. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.90D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00170 0.00296 0.00339 0.00357 0.00741 0.00829 0.01576 0.02062 0.02153 0.02346 0.02783 0.02924 0.04904 0.05009 0.05108 0.05281 0.05383 0.05456 0.05497 0.05517 0.05532 0.05580 0.05636 0.05892 0.06155 0.06423 0.08121 0.08717 0.12465 0.12890 0.14917 0.15365 0.15685 0.15878 0.15945 0.15995 0.16004 0.16004 0.16021 0.16030 0.16077 0.16147 0.18071 0.18942 0.19391 0.19669 0.23491 0.23768 0.24779 0.25440 0.26941 0.28653 0.29122 0.29395 0.29890 0.31138 0.33769 0.33971 0.33990 0.34017 0.34068 0.34077 0.34088 0.34141 0.34153 0.34239 0.34244 0.34351 0.34963 0.35987 0.38186 0.38872 0.40783 0.44202 0.45155 0.47827 0.50617 0.54785 0.55512 0.56729 RFO step: Lambda=-2.50197930D-08. 1 2 0.00045549 0.00000010 0.00000006 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.63107 2.74545 1.92739 2.79836 2.65501 2.85125 2.80146 1.94760 2.55708 2.92546 2.92558 2.93847 2.97725 2.09252 2.08309 2.08738 2.08626 2.09296 2.08773 2.08653 2.08741 2.09106 2.08889 2.08871 2.83245 2.10487 2.61060 2.71387 2.04921 1.76509 1.89568 2.07965 1.92120 1.94702 1.79023 1.85113 1.91007 1.94887 1.90972 1.91657 1.92584 1.86530 1.99991 1.89668 1.92050 1.89322 1.88583 1.93097 1.92759 1.94093 1.89325 1.89060 1.87887 1.95942 1.93038 1.91640 1.88757 1.87351 1.89455 1.93558 1.93236 1.94246 1.88391 1.88813 1.87920 1.88845 1.89554 1.93224 1.95615 1.89388 1.89796 2.03994 1.91746 2.32570 1.81898 2.21961 2.24446 2.07825 2.20252 2.00242 0.47471 2.60198 -1.59857 0.00096 3.12937 -0.00073 3.07300 -1.15179 0.98569 0.79223 2.85062 -1.29509 2.53564 -1.61518 0.49580 -1.47833 0.65404 2.76503 3.13891 -0.00089 1.03318 3.12960 -1.06870 -1.02545 1.07097 -3.12733 3.14151 -1.04525 1.03963 1.14802 -0.96207 -3.05251 -3.11376 1.05934 -1.03110 -1.00314 -3.11323 1.07951 1.04579 3.13664 -1.05710 -1.00246 1.08839 -3.10535 -3.10898 -1.01813 1.07131 -0.67202 -2.76159 1.42543 -2.85349 1.34012 -0.75604 1.37010 -0.71947 -2.81563 3.02477 -0.13167 -1.17300 1.95375 0.92079 -2.23565 0.00019 -3.12508 -3.12732 0.03060 -3.13917 0.00049 -0.01422 3.12543 0.00000 -0.00004 -0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 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 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00007 0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00003 0.00003 0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00005 0.00000 -0.00001 -0.00001 0.00003 0.00007 -0.00004 -0.00001 -0.00004 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00000 0.00002 -0.00014 0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00006 -0.00006 0.00000 0.00013 0.00000 0.00001 0.00011 -0.00018 -0.00010 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00049 0.00054 0.00054 0.00048 0.00054 0.00053 -0.00004 -0.00010 0.00017 0.00018 0.00018 0.00020 0.00022 0.00021 0.00021 0.00023 0.00023 0.00038 0.00038 0.00038 0.00036 0.00036 0.00036 0.00034 0.00034 0.00034 -0.00008 -0.00010 -0.00011 -0.00009 -0.00012 -0.00012 -0.00008 -0.00010 -0.00011 -0.00035 -0.00029 -0.00025 -0.00045 -0.00039 -0.00035 -0.00040 -0.00035 -0.00031 -0.00009 -0.00020 -0.00011 -0.00022 -0.00011 -0.00022 0.00004 0.00008 0.00014 0.00019 -0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00009 0.00004 0.00003 -0.00006 0.00003 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00019 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 0.00008 -0.00001 0.00008 -0.00003 0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00007 -0.00003 0.00003 -0.00005 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00009 0.00001 -0.00005 -0.00005 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00004 -0.00003 0.00004 -0.00006 0.00002 -0.00022 -0.00024 -0.00016 0.00012 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-0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00009 0.00003 -0.00019 0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00006 -0.00002 0.00010 -0.00012 0.00002 -0.00009 -0.00024 -0.00015 0.00023 -0.00042 -0.00033 0.00016 0.00019 0.00016 -0.00003 -0.00001 -0.00003 -0.00009 -0.00007 -0.00010 0.00004 0.00007 0.00004 -0.00012 -0.00006 0.00005 0.00005 0.00006 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00017 0.00015 0.00015 0.00020 0.00018 0.00018 0.00019 0.00018 0.00017 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00029 0.00027 0.00036 0.00022 0.00020 0.00028 0.00032 0.00030 0.00039 -0.00018 -0.00030 -0.00019 -0.00031 -0.00028 -0.00039 0.00028 0.00027 0.00039 0.00038 -0.00007 -0.00013 -0.00006 -0.00012 3.63108 2.74532 1.92737 2.79841 2.65489 2.85129 2.80140 1.94759 2.55708 2.92546 2.92560 2.93847 2.97740 2.09253 2.08310 2.08739 2.08627 2.09297 2.08773 2.08653 2.08742 2.09107 2.08890 2.08872 2.83250 2.10486 2.61065 2.71393 2.04921 1.76514 1.89572 2.07972 1.92118 1.94712 1.79019 1.85115 1.91008 1.94886 1.90974 1.91657 1.92582 1.86540 1.99995 1.89668 1.92045 1.89319 1.88578 1.93099 1.92760 1.94094 1.89324 1.89058 1.87886 1.95941 1.93038 1.91638 1.88759 1.87351 1.89456 1.93559 1.93234 1.94245 1.88391 1.88814 1.87922 1.88848 1.89563 1.93227 1.95597 1.89390 1.89797 2.03996 1.91749 2.32566 1.81894 2.21967 2.24444 2.07835 2.20239 2.00244 0.47461 2.60174 -1.59872 0.00119 3.12895 -0.00106 3.07316 -1.15160 0.98585 0.79219 2.85062 -1.29512 2.53554 -1.61524 0.49570 -1.47828 0.65412 2.76506 3.13880 -0.00095 1.03322 3.12966 -1.06864 -1.02543 1.07100 -3.12730 3.14154 -1.04521 1.03968 1.14819 -0.96192 -3.05236 -3.11356 1.05952 -1.03092 -1.00295 -3.11306 1.07968 1.04576 3.13660 -1.05713 -1.00250 1.08835 -3.10539 -3.10902 -1.01818 1.07127 -0.67173 -2.76132 1.42579 -2.85327 1.34032 -0.75575 1.37042 -0.71917 -2.81524 3.02459 -0.13197 -1.17319 1.95344 0.92051 -2.23605 0.00047 -3.12481 -3.12694 0.03097 -3.13924 0.00036 -0.01428 3.12531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.002006 0.000456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.585388e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 11 29 5 12 6 7 15 14 8 9 10 11 16 17 18 19 20 21 22 23 24 25 26 12 27 13 14 28 1.9215 1.4528 1.0199 1.4808 1.405 1.5088 1.4825 1.0306 1.3531 1.5481 1.5481 1.555 1.5755 1.1073 1.1023 1.1046 1.104 1.1075 1.1048 1.1041 1.1046 1.1065 1.1054 1.1053 1.4989 1.1138 1.3815 1.4361 1.0844 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 6 6 7 3 4 4 4 8 8 9 4 4 4 11 11 16 6 6 6 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 2 2 2 7 7 12 3 3 11 12 12 14 1 1 5 2 3 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 29 12 7 15 15 14 8 9 10 9 10 10 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 12 27 12 27 27 11 13 13 14 28 28 5 13 13 101.1324 108.6147 119.1551 110.0768 111.5558 102.5724 106.0622 109.4388 111.6622 109.4192 109.8116 110.3424 106.8741 114.5867 108.672 110.0363 108.4736 108.0501 110.6366 110.4428 111.2071 108.475 108.3233 107.6512 112.2668 110.6026 109.8014 108.1499 107.3441 108.5496 110.9008 110.7159 111.2946 107.94 108.1821 107.6701 108.2 108.6066 110.7094 112.0793 108.5115 108.745 116.8801 109.8626 133.2529 104.22 127.1743 128.5981 119.0749 126.1948 114.7302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 29 29 29 12 5 5 7 7 7 15 15 15 6 6 6 15 15 15 3 3 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 4 16 16 16 17 17 17 2 2 7 7 27 27 3 3 11 11 12 12 28 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 11 11 11 5 12 12 6 6 6 6 6 6 7 7 7 7 7 7 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 7 12 27 14 11 13 8 9 10 8 9 10 11 16 17 11 16 17 1 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 12 27 2 12 27 2 12 27 3 13 3 13 3 13 14 28 14 28 1 5 1 27.1987 149.0825 -91.5914 0.055 179.2996 -0.0416 176.0699 -65.9925 56.4756 45.3912 163.3288 -74.2032 145.2813 -92.543 28.4075 -84.7019 37.4739 158.4244 179.8464 -0.0508 59.1968 179.313 -61.2319 -58.7539 61.3623 -179.1826 179.9951 -59.8886 59.5665 65.7765 -55.1226 -174.8961 -178.4052 60.6957 -59.0778 -57.4759 -178.3751 61.8514 59.9195 179.7165 -60.5673 -57.4367 62.3603 -177.9234 -178.1314 -58.3344 61.3818 -38.5039 -158.2277 81.6713 -163.4929 76.7833 -43.3177 78.5011 -41.2227 -161.3237 173.3066 -7.5441 -67.2077 111.9416 52.7572 -128.0935 0.0108 -179.0538 -179.1825 1.753 -179.8609 0.0278 -0.8146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.01249999999987 AuxInfo=1/0/N:8,9,10,13,7,11,12,14,6,1,4,5,2,3/E:(1,2,3)/CRV:4.3,7.3,8.3,12.2/rA:29BrOONN2CCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s6;s6;s2s7;s3s11;s12;s1s5s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.813080 0.000000 3.991071 3.522338 0.000000 7.542244 2.878051 4.507705 0.000000 2.846006 4.523757 1.389578 5.751303 0.000000 8.401099 4.230813 5.548745 1.466659 6.707639 0.000000 6.142545 2.430074 3.255096 1.453108 4.398597 2.400123 0.000000 9.828198 5.114708 6.849080 2.435607 8.082761 1.532400 3.740640 0.000000 8.135709 4.501131 5.967693 2.435266 6.926965 1.532297 2.838521 2.511473 0.000000 8.491303 5.121059 5.453625 2.448373 6.560484 1.533308 2.858515 2.512769 2.512759 0.000000 5.433374 1.426904 2.404153 2.459302 3.606114 3.767690 1.533526 4.893411 4.241365 4.259841 0.000000 3.964412 2.381996 1.338338 3.799116 2.200965 4.918076 2.517969 6.210418 5.144160 5.164403 1.512942 0.000000 2.904864 2.962515 2.229701 4.742727 2.277427 5.754145 3.431214 7.088164 5.651860 6.094820 2.610860 1.339289 0.000000 1.877031 4.232319 2.162506 5.825235 1.336035 6.775694 4.436108 8.171756 6.732477 6.858328 3.644072 2.139024 1.405463 0.000000 7.956435 3.182123 4.545205 1.019852 5.885781 2.052595 2.037224 2.627968 3.334135 2.658633 2.649242 4.052871 5.172118 6.151017 0.000000 6.112735 3.345507 2.992953 2.130449 4.105970 2.690794 1.094384 4.103718 3.253484 2.510570 2.127206 2.692650 3.690650 4.393868 2.437358 0.000000 5.802077 2.645225 3.652403 2.113151 4.548474 2.685912 1.094786 4.085917 2.481663 3.286654 2.119351 2.700749 3.194200 4.295069 2.955084 1.776533 0.000000 9.996598 4.936927 7.202730 2.699578 8.426921 2.184553 4.054111 1.096407 2.765212 3.478398 5.028554 6.405064 7.187107 8.384716 2.986951 4.656241 4.283336 0.000000 10.556734 6.115846 7.687969 3.400048 8.872974 2.182811 4.568879 1.096117 2.774523 2.778109 5.846934 7.081727 7.907551 8.955960 3.642406 4.805570 4.789284 1.768216 0.000000 10.205887 5.349495 6.912913 2.710794 8.220878 2.185520 4.066748 1.096370 3.477735 2.765518 5.043169 6.419939 7.441043 8.459464 2.467204 4.322390 4.651844 1.770850 1.767986 0.000000 7.339248 4.531217 5.471353 2.855633 6.277953 2.212375 2.684709 3.482003 1.095171 2.698140 4.097196 4.697852 5.072211 6.040399 3.776581 2.910008 2.072465 3.826610 3.723644 4.350790 0.000000 8.107034 4.129940 6.185199 2.624808 7.122968 2.190443 3.078590 2.861430 1.096670 3.473510 4.226476 5.176510 5.550841 6.767865 3.583421 3.784924 2.579337 2.678434 3.260958 3.851224 1.780034 0.000000 9.061594 5.579488 6.982522 3.381261 7.911978 2.169342 3.892400 2.661816 1.097428 2.866372 5.326733 6.207760 6.683298 7.724148 4.174610 4.177925 3.538844 2.957497 2.471165 3.698191 1.747001 1.759908 0.000000 8.718794 5.230807 5.313284 2.647629 6.505993 2.190803 3.115219 2.858962 3.473530 1.096530 4.263673 5.217517 6.312185 6.988857 2.425727 2.644426 3.830916 3.847946 3.260641 2.674624 3.693701 4.323068 3.892063 0.000000 9.412436 6.144028 6.497128 3.392638 7.554374 2.170405 3.907021 2.667103 2.862517 1.097322 5.342380 6.224266 7.099158 7.842585 3.599089 3.561629 4.201283 3.703264 2.479265 2.962509 3.125252 3.890685 2.786118 1.760499 0.000000 7.711917 5.119177 4.918532 2.860955 5.878592 2.212560 2.698019 3.483490 2.701762 1.094872 4.107289 4.711144 5.537755 6.168454 3.212170 2.075284 2.956964 4.351324 3.729672 3.825684 2.423917 3.693994 3.137855 1.778558 1.747826 0.000000 6.041309 2.043423 2.504191 2.716502 3.845793 4.080790 2.175554 5.025651 4.879222 4.420759 1.097226 2.137071 3.393441 4.192300 2.472204 2.494334 3.044501 5.225569 6.025539 4.933669 4.856193 4.949532 5.923081 4.147962 5.509739 4.403632 0.000000 3.214030 2.945541 3.274570 4.914009 3.321271 5.871709 3.730729 7.146510 5.544782 6.426329 3.045124 2.182421 1.080078 2.248584 5.484177 4.210937 3.243591 7.107560 7.943909 7.615840 4.997351 5.261641 6.548942 6.776281 7.386054 5.922440 3.971393 0.000000 6.774471 0.972539 4.268908 2.458565 5.381357 3.812737 2.547555 4.452694 4.220923 4.874855 1.951552 3.222951 3.903486 5.171502 2.696321 3.544069 2.881914 4.165724 5.490105 4.645448 4.485342 3.788323 5.247658 4.961143 5.843741 5.077537 2.302382 3.846738 0.000000 1.3195691 0.1605932 0.1584432 -9.98211 -9.97583 -9.94704 -9.92747 -9.92613 -9.88876 -9.88843 -9.88696 -1.10926 -0.95674 -0.86130 -0.84315 -0.77775 -0.75167 -0.72925 -0.67673 -0.63582 -0.63359 -0.59771 -0.57696 -0.53400 -0.51712 -0.47936 -0.47515 -0.45411 -0.43877 -0.43476 -0.42239 -0.41064 -0.39870 -0.38808 -0.38304 -0.36456 -0.36226 -0.34456 -0.33937 -0.32841 -0.32658 -0.32083 -0.30685 -0.30024 -0.29060 -0.27155 -0.26026 -0.25776 -0.24521 -0.22705 -0.19321 -0.06196 -0.05133 0.00193 0.04242 0.04866 0.05257 0.05339 0.06626 0.06856 0.08581 0.09924 0.10163 0.10958 0.11521 0.11828 0.12675 0.13176 0.13930 0.14324 0.15828 0.15872 0.16978 0.17274 0.18068 0.18203 0.19567 0.20215 0.20852 0.21641 0.21852 0.23531 0.24446 0.27200 0.27640 0.28034 0.28930 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21472 0.80650 1.07152 1.36672 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0.02003 0.17818 0.22412 1.17437 0.81404 0.76448 0.56518 0.85848 0.87011 0.86274 -0.00694 0.21939 0.06585 0.51373 0.24389 0.52223 0.26164 0.51813 0.23659 0.51223 0.25178 0.51386 0.27212 0.51507 0.27887 0.51701 0.26095 0.51153 0.24610 0.51357 0.26446 0.51456 0.27355 0.51363 0.25946 0.51624 0.25469 0.52015 0.26323 0.50501 0.19212 0.48797 0.14945 -4.8836 0.0084 0.7860 4.9464 -97.4762 -98.1968 -92.7637 -3.7740 9.0762 4.2317 -1.3306 -2.0513 3.3819 -3.7740 9.0762 4.2317 -132.5031 -23.6177 -36.1742 -42.6522 -16.2966 15.9687 -35.9305 -15.8420 -13.9098 3.5465 -5887.5945 -600.1052 -575.4103 -130.0182 -37.2266 -36.7190 -16.0913 -133.3499 -18.8201 -1109.8458 -1067.6637 -196.1464 33.0534 -53.9812 -24.3841 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 0 248.01249999999987 AuxInfo=1/0/N:8,9,10,13,7,11,12,14,6,1,4,5,2,3/E:(1,2,3)/CRV:4.3,7.3,8.3,12.2/rA:29BrOONN2CCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s6;s6;s2s7;s3s11;s12;s1s5s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.918170 0.000000 4.070826 3.693433 0.000000 7.642826 2.627251 4.525632 0.000000 2.837270 4.726223 1.480828 5.843878 0.000000 8.478677 3.781623 5.661978 1.508816 6.865743 0.000000 6.401159 2.454122 3.117226 1.482471 4.422790 2.579467 0.000000 9.792377 4.535105 6.944774 2.442465 8.213742 1.548088 3.847645 0.000000 7.940230 3.795269 5.843589 2.495606 6.811000 1.548150 3.132320 2.527255 0.000000 8.977302 4.980983 5.960142 2.535067 7.133858 1.554973 3.092920 2.538953 2.547239 0.000000 5.558609 1.452830 2.474827 2.456789 3.746808 3.798660 1.575493 4.823590 4.109112 4.608218 0.000000 4.101221 2.397276 1.404969 3.768598 2.344141 4.922902 2.550310 6.123312 4.932355 5.553289 1.498869 0.000000 3.002273 2.936644 2.280637 4.767625 2.349335 5.751081 3.670041 6.949946 5.408570 6.478729 2.644380 1.381467 0.000000 1.921481 4.300984 2.212736 5.865342 1.353149 6.823940 4.576368 8.128907 6.513180 7.319794 3.713987 2.223868 1.436118 0.000000 8.327530 3.160954 4.912659 1.030624 6.327734 2.099125 2.093467 2.525061 3.380824 2.863717 2.880998 4.298787 5.429566 6.482767 0.000000 6.708837 3.397319 3.006393 2.188579 4.373102 3.168731 1.107316 4.397935 3.962453 3.197577 2.214443 2.948295 4.210963 4.844655 2.406593 0.000000 5.985920 2.842557 3.236297 2.111682 4.285989 2.648257 1.102325 4.119288 2.701621 3.032000 2.190413 2.651203 3.470236 4.307137 2.961942 1.788207 0.000000 9.701036 4.161383 7.075677 2.679756 8.315205 2.195916 4.116180 1.104592 2.765404 3.508079 4.760453 6.089395 6.803494 8.089755 2.797082 4.839531 4.432238 0.000000 10.520549 5.482026 7.829550 3.420506 9.042363 2.193007 4.727431 1.104003 2.783683 2.783336 5.799835 7.019630 7.770828 8.928138 3.576510 5.248240 4.821539 1.792157 0.000000 10.328599 4.964171 7.151706 2.706706 8.513332 2.205379 4.101760 1.107545 3.504491 2.793816 5.074899 6.461229 7.440067 8.570865 2.349311 4.430523 4.591044 1.793319 1.785217 0.000000 7.090763 3.785185 5.214514 2.823381 6.036497 2.216637 2.901107 3.509834 1.104777 2.802644 3.882148 4.398707 4.772599 5.739122 3.808012 3.684575 2.121978 3.798618 3.798058 4.383111 0.000000 7.780016 3.305143 5.957782 2.712682 6.888858 2.195202 3.425801 2.780647 1.104145 3.513283 3.999211 4.847560 5.172671 6.417693 3.582050 4.420883 3.119851 2.560311 3.151511 3.798028 1.788753 0.000000 8.801665 4.868237 6.864895 3.453746 7.780222 2.185306 4.160712 2.755271 1.104611 2.800369 5.210273 5.995767 6.409008 7.469909 4.227680 4.892226 3.672733 3.092519 2.552628 3.782021 1.779970 1.793127 0.000000 9.570967 5.398164 6.211521 2.804520 7.486697 2.206822 3.413583 2.773437 3.516387 1.106544 4.890226 5.939770 7.017882 7.820239 2.727912 3.246059 3.649260 3.795583 3.109691 2.569402 3.834500 4.370787 3.804444 0.000000 9.727944 5.855990 6.942093 3.492803 8.038175 2.203604 4.119812 2.810224 2.787735 1.105393 5.612480 6.505998 7.326379 8.164324 3.841369 4.271935 3.900763 3.821824 2.600455 3.174444 3.119660 3.812524 2.586233 1.788814 0.000000 8.235817 4.958790 5.297506 2.815042 6.365447 2.210875 2.803932 3.512177 2.821078 1.105298 4.367324 5.055111 5.949463 6.626414 3.293418 2.757488 2.503818 4.372086 3.811109 3.805623 2.625561 3.826386 3.192187 1.791481 1.784739 0.000000 6.126290 2.120348 2.700610 2.874205 4.068986 4.357588 2.199353 5.189249 4.951968 5.089825 1.113847 2.135481 3.360592 4.256688 2.903367 2.434792 3.080946 5.121927 6.239254 5.215657 4.845714 4.852348 6.038742 5.139508 6.154834 4.929547 0.000000 3.322618 2.824113 3.331116 4.958703 3.389284 5.834424 4.115881 6.917089 5.287418 6.751988 3.072347 2.212406 1.084395 2.276275 5.687416 4.857349 3.860217 6.629035 7.693410 7.513693 4.733753 4.858339 6.242523 7.379897 7.523350 6.333734 3.867645 0.000000 6.796945 1.019933 4.350617 1.878556 5.494170 2.926660 2.272585 3.535116 3.082414 4.257154 1.929554 3.160208 3.815965 5.156541 2.438144 3.278131 2.723554 3.145451 4.491492 3.993628 3.324374 2.598935 4.125685 4.667877 5.086224 4.422576 2.514236 3.696751 0.000000 1.3111762 0.1565732 0.1540938 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6441 NPrTT= 31950 LenC2= 5958 LenP2D= 19851. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 2.34D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -624.097189903884 -624.161929286396 -0.064739382512 -624.361321645565 -0.199392359169 -624.363646529768 -0.002324884203 -624.393775536088 -0.030129006320 -624.395686596722 -0.001911060634 -624.395732668299 -0.000046071577 -624.395781858489 -0.000049190191 -624.395782804916 -0.000000946427 -624.395782900673 -0.000000095757 -624.395782906905 -0.000000006233 -624.395782907389 -0.000000000484 -624.395782907401 -0.000000000011 -624.395782907415 -0.000000000014 -624.395782907 14 6.137262098106e+02 -3.233496344467e+03 1.104362218219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793092. IVT= 108383 IEndB= 108383 NGot= 402653184 MDV= 294404231 LenX= 294404231 LenY= 294374549 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.92134960e+00 3.30959224e-03 3.09230640e-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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015148360 0.005556991 0.004317616 0.019443671 -0.016676653 0.015211732 -0.009038819 0.009813513 -0.032968881 0.008737449 -0.015836030 0.006489660 0.050977194 0.031951723 -0.012997930 -0.009463616 0.003100156 0.005110609 0.022307797 -0.003171943 -0.006272012 -0.003022020 -0.002165147 0.001255461 -0.008909900 0.003370418 0.010359755 -0.012302445 0.014810917 -0.000511964 0.006195038 0.004996574 0.000269721 -0.077184408 -0.038749525 -0.003535433 0.007465000 -0.009831503 0.033810251 0.009739341 0.001853915 0.006454008 -0.002974282 -0.002605290 -0.011739797 0.003583167 0.012083785 -0.003180295 -0.002343879 0.000223643 0.004219868 0.001727362 -0.004779470 0.002651944 -0.003359502 0.004275775 0.001274438 -0.000521385 -0.001035956 -0.007339922 0.005005757 0.002502372 -0.000182140 0.001661951 -0.005520907 0.000181497 -0.005362181 0.002764838 0.000843882 0.000622648 -0.001856270 -0.006671848 -0.005112241 0.003736234 0.000778600 0.005341536 0.001475164 0.001270974 0.000229174 0.006656813 -0.013308610 -0.000164518 -0.002188445 0.001288427 -0.018426247 -0.004755691 0.002920390 0.077184408 0.014425067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -624.426340739851 -624.426356328435 -0.000015588584 -624.426356330527 -0.000000002091 -624.426356419601 -0.000000089074 -624.426356469484 -0.000000049883 -624.426356472762 -0.000000003278 -624.426356472821 -0.000000000059 -624.426356472837 -0.000000000016 -624.426356472849 -0.000000000013 -624.426356473 9 6.126229858765e+02 -3.209141142177e+03 1.093021431686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793092. IVT= 108383 IEndB= 108383 NGot= 402653184 MDV= 294404231 LenX= 294404231 LenY= 294374549 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= 14706 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 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 -18.854604 -18.751595 -14.062159 -14.016312 -9.991468 -9.984254 -9.975954 -9.962645 -9.946163 -9.928413 -9.901321 -9.899084 -9.897065 -1.043899 -0.933328 -0.848591 -0.828706 -0.758128 -0.736276 -0.729834 -0.671875 -0.637635 -0.634113 -0.594683 -0.548118 -0.523799 -0.516446 -0.469660 -0.455145 -0.442510 -0.438742 -0.432250 -0.406406 -0.403697 -0.399587 -0.388256 -0.381164 -0.361142 -0.349804 -0.348983 -0.342505 -0.335718 -0.328955 -0.311965 -0.310967 -0.304193 -0.287990 -0.274896 -0.265447 -0.248035 -0.240772 -0.221702 -0.208901 -0.070622 -0.067905 0.000638 0.021200 0.032586 0.051786 0.055227 0.057774 0.069675 0.074066 0.090572 0.097042 0.098896 0.100697 0.111926 0.115102 0.120100 0.140116 0.145717 0.146665 0.150020 0.160269 0.166294 0.170063 0.182557 0.188313 0.191818 0.192944 0.202917 0.213062 0.227599 0.234076 0.250353 0.266231 0.271657 0.278652 0.289271 0.290288 0.298831 0.308004 0.327350 0.340079 0.349051 0.354792 0.362125 0.366796 0.371142 0.378643 0.392122 0.403403 0.405125 0.421059 0.435586 0.441730 0.453919 0.462372 0.468987 0.477106 0.480813 0.496427 0.508470 0.514903 0.542143 0.570520 0.598113 0.607556 0.628857 0.663627 0.679763 0.694327 0.727338 0.747897 0.783146 0.806086 0.830406 0.850812 0.867554 0.915834 0.924170 0.940327 0.950405 0.966817 0.980187 1.000892 1.024167 1.027849 1.059442 1.070511 1.092227 1.120250 1.123250 1.130749 1.154809 1.164905 1.220096 1.245848 1.256279 1.276041 1.291702 1.339771 1.358058 1.499570 1.691748 1.745044 8.044984 22.337163 22.459168 22.485703 22.564077 22.613659 22.622041 22.631125 22.633176 22.687080 31.444828 31.491014 41.484132 41.536226 29.116035 29.117981 22.048175 22.049075 15.955041 15.954296 15.958602 15.962726 15.957868 15.953626 15.956029 15.956316 15.956156 2.384661 2.393835 1.795674 1.877256 1.303466 1.522331 1.547868 1.680873 1.347862 1.336491 1.607417 1.846129 1.410178 1.534470 1.254463 1.364761 1.359428 1.263140 1.283259 1.185220 1.318578 1.429231 1.257738 1.322686 1.093009 1.164445 1.199489 2.138234 1.079235 1.339829 1.265154 1.325814 1.314979 2.072007 1.919172 1.013679 1.322850 1.498944 2.104193 1.891523 2.038623 1.915258 1.642301 2.472059 1.421638 0.421934 0.288244 0.446263 1.496594 1.408057 1.360773 1.384592 1.220116 1.174353 1.349603 1.321622 1.463135 1.338125 1.186498 1.112863 1.075589 1.079458 1.336496 1.677468 1.082699 1.341943 1.320465 1.559019 1.498040 1.556983 1.472874 1.638024 1.615582 1.386905 1.602698 1.264378 1.977799 1.503277 1.428591 1.511886 1.633149 1.423523 2.252177 2.050674 1.859304 1.533097 1.268662 1.872796 2.179681 2.634646 2.079248 2.044581 1.522908 1.743785 2.604594 1.353520 2.138784 2.042238 1.703805 2.060353 1.931649 1.958827 2.281952 2.142592 1.943763 2.163329 2.547840 2.275946 2.239483 1.936452 2.344352 2.600953 2.540197 2.668260 3.039052 2.437200 2.706169 2.930300 2.995025 2.921582 2.917846 2.951854 2.966819 2.930210 2.730200 2.906474 2.719407 2.647658 2.762977 2.633295 2.748490 2.642605 2.840151 2.764332 2.790902 2.802701 2.946199 2.898367 2.739954 3.199847 3.681491 3.677014 5.173848 5.060292 3.474065 57.406279 57.404371 57.413454 57.405301 57.385226 57.397886 57.392445 57.375747 57.390927 80.062837 80.071418 105.841588 105.848056 6.126229858765D+02 PT2757.800S Thu Jun 8 20:29:20 2017 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H H H 0.045373 -0.439458 -0.159152 -0.311721 0.005575 0.310437 -0.394491 -0.737532 -0.747566 -0.738839 -0.202003 0.317347 -0.356446 -0.187701 0.242379 0.216128 0.245287 0.235988 0.214020 0.206058 0.222046 0.242368 0.221965 0.211891 0.226911 0.229066 0.216624 0.302864 0.362583 0.00000 -9.98425 -9.97595 -9.96265 -9.94616 -9.92841 -9.90132 -9.89908 -9.89707 -1.04390 -0.93333 -0.84859 -0.82871 -0.75813 -0.73628 -0.72983 -0.67187 -0.63764 -0.63411 -0.59468 -0.54812 -0.52380 -0.51645 -0.46966 -0.45514 -0.44251 -0.43874 -0.43225 -0.40641 -0.40370 -0.39959 -0.38826 -0.38116 -0.36114 -0.34980 -0.34898 -0.34250 -0.33572 -0.32895 -0.31196 -0.31097 -0.30419 -0.28799 -0.27490 -0.26545 -0.24803 -0.24077 -0.22170 -0.20890 -0.07062 -0.06790 0.00064 0.02120 0.03259 0.05179 0.05523 0.05777 0.06968 0.07407 0.09057 0.09704 0.09890 0.10070 0.11193 0.11510 0.12010 0.14012 0.14572 0.14666 0.15002 0.16027 0.16629 0.17006 0.18256 0.18831 0.19182 0.19294 0.20292 0.21306 0.22760 0.23408 0.25035 0.26623 0.27166 0.27865 0.28927 0.29029 0.29883 0.30800 0.32735 0.34008 0.34905 0.35479 0.36213 0.36680 0.37114 0.37864 0.39212 0.40340 0.40512 0.42106 0.43559 0.44173 0.45392 0.46237 0.46899 0.47711 0.48081 0.49643 0.50847 0.51490 0.54214 0.57052 0.59811 0.60756 0.62886 0.66363 0.67976 0.69433 0.72734 0.74790 0.78315 0.80609 0.83041 0.85081 0.86755 0.91583 0.92417 0.94033 0.95041 0.96682 0.98019 1.00089 1.02417 1.02785 1.05944 1.07051 1.09223 1.12025 1.12325 1.13075 1.15481 1.16490 1.22010 1.24585 1.25628 1.27604 1.29170 1.33977 1.35806 1.49957 1.69175 1.74504 8.04498 22.33716 22.45917 22.48570 22.56408 22.61366 22.62204 22.63113 22.63318 22.68708 31.44483 31.49101 41.48413 41.53623 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 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 -18.85460 -18.75159 -14.06216 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0.14072 0.16608 -0.35639 -0.05216 -0.16591 0.11426 -0.45481 -0.18327 0.37537 0.39087 0.53096 -0.36166 -0.39207 0.05525 0.02524 -0.04304 0.58142 0.91745 0.59805 -0.32437 0.27756 -0.62230 -0.34258 0.39886 -0.19228 0.33948 -0.24357 -0.40926 -1.22440 0.26926 -1.71448 -0.80284 -0.02387 1.11414 0.80622 -0.39881 0.27164 -0.39141 -0.71369 -0.09024 0.27622 0.09300 -0.05520 0.78219 0.02353 -0.21128 -0.32620 -0.03663 0.10715 -0.22378 -0.05070 -0.01073 -0.00218 0.01215 0.02422 -0.04760 0.01213 0.00148 0.00203 -0.00437 -0.04209 0.00837 -0.06138 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21634 0.79900 1.08509 1.37446 1.20078 0.29269 0.53585 0.39687 0.01529 0.01720 0.02228 1.13236 0.85944 0.94462 0.92426 1.07324 1.18344 1.17808 0.29422 0.43921 0.42939 1.13265 0.85892 0.97938 0.92255 0.98882 1.16316 1.18289 0.25455 0.36640 0.37707 1.15937 0.83102 0.82338 0.79860 0.91264 1.10792 1.01813 0.12581 0.40473 0.23859 1.16046 0.82953 0.94908 0.85084 0.77405 0.98753 0.93246 0.12784 0.26603 0.12514 1.17449 0.81408 0.73881 0.45076 0.81065 0.85010 0.84925 0.00528 0.00372 0.04317 1.17433 0.81422 0.73145 0.64294 0.78461 0.88258 0.96408 0.03514 0.11584 0.27580 1.17426 0.81425 0.72516 0.70227 0.88126 0.90723 0.91727 0.16351 0.20397 0.22089 1.17426 0.81427 0.72588 0.68871 0.91905 0.92819 0.86020 0.20702 0.23435 0.12799 1.17427 0.81428 0.72536 0.69139 0.92057 0.87406 0.90870 0.21644 0.14784 0.20798 1.17439 0.81402 0.73730 0.60173 0.86139 0.83003 0.87671 0.04380 0.09509 0.10029 1.17452 0.81389 0.78653 0.33904 0.89389 0.78248 0.83163 -0.06922 0.11255 0.01323 1.17429 0.81415 0.75013 0.51755 0.85192 0.87035 0.92998 0.03172 0.20050 0.20580 1.17450 0.81405 0.77055 0.56498 0.84485 0.85846 0.83364 0.03636 0.20176 0.05152 0.50318 0.22334 0.51333 0.24539 0.51419 0.25287 0.50911 0.25937 0.50973 0.27218 0.51070 0.28345 0.51224 0.27403 0.50943 0.26237 0.50978 0.27438 0.51043 0.28075 0.50948 0.27230 0.51201 0.26262 0.51237 0.26647 0.50297 0.19484 0.45572 0.17480 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H H H 0.044161 -0.458257 -0.226390 -0.420205 -0.002954 0.259679 -0.420988 -0.710056 -0.679925 -0.680884 -0.134742 0.321446 -0.346396 -0.150662 0.273478 0.241278 0.232936 0.231517 0.218099 0.205851 0.213728 0.228205 0.215837 0.208820 0.218222 0.225369 0.221157 0.302193 0.369485 0.00000 -2.41800045e+00 1.68919609e-01 5.10681555e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1459 0.4294 0.1298 6.1623 -95.3318 -100.3273 -91.3106 -5.5350 7.5084 3.2420 0.3247 -4.6707 4.3460 -5.5350 7.5084 3.2420 -168.5959 -1.8150 -68.8133 -39.9118 -19.6719 5.0660 -37.5879 -10.8211 -22.3167 1.6050 -5995.2551 -584.4373 -702.9243 -51.7581 -203.7679 25.7542 2.2199 -291.3719 -0.1212 -1121.7374 -1073.8172 -205.4817 32.6734 -114.1127 2.4787 0 -624.4263565 4.102E-9 1.936E-5 0.2414328,-3.4725768,3.2311441,-4.1151008,5.5822895,2.4103552 C01 [X(C9H15Br1N2O2)] -2.4180005 0.1689196 0.0510682 @ -0.000000648 -0.000008833 0.000000727 0.000000231 0.000027728 -0.000030209 -0.000038876 -0.000060829 0.000020680 0.000026573 0.000029038 -0.000008397 0.000020311 0.000016902 0.000003338 -0.000017071 -0.000003290 0.000005982 -0.000040068 0.000006187 -0.000013851 -0.000001145 0.000002625 0.000005613 0.000004496 0.000001549 0.000010438 -0.000002617 0.000008395 0.000002721 0.000014088 -0.000064621 0.000059918 0.000010800 0.000062837 -0.000075632 -0.000004414 -0.000025961 0.000026650 0.000007844 0.000018459 -0.000016662 -0.000006071 -0.000003529 0.000007768 -0.000000463 0.000000107 0.000003645 0.000004075 0.000002346 0.000002085 0.000000191 -0.000000343 0.000002640 -0.000000080 0.000001878 0.000003987 -0.000001997 0.000000448 0.000002748 0.000001904 0.000002183 -0.000000467 0.000001643 0.000000844 0.000001502 0.000001213 0.000000417 -0.000001218 -0.000000373 -0.000000316 0.000001417 0.000001168 -0.000000204 0.000003082 0.000002104 -0.000000788 0.000000949 -0.000001798 -0.000000433 -0.000008975 0.000009263 -0.000004853 -0.000004239 0.000009716 -0.000007944 -0.000006239 248.01249999999987 AuxInfo=1/0/N:8,9,10,13,7,11,12,14,6,1,4,5,2,3/E:(1,2,3)/CRV:4.3,7.3,8.3,12.2/rA:29BrOONN2CCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s6;s6;s2s7;s3s11;s12;s1s5s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000071149 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H15BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.01249999999987 0 1 AuxInfo=1/0/N:8,9,10,13,7,11,12,14,6,1,4,5,2,3/E:(1,2,3)/CRV:4.3,7.3,8.3,12.2/rA:29BrOONN2CCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s6;s6;s2s7;s3s11;s12;s1s5s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15070.inp" -scrdir="/scratch/" chk=000071149-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 000071149 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 79 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000162 0.000050 0.083718 0.031650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.007853e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.0703534163 171 391 171 53 53 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 29 29 29 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 0 248.01249999999987 AuxInfo=1/0/N:8,9,10,13,7,11,12,14,6,1,4,5,2,3/E:(1,2,3)/CRV:4.3,7.3,8.3,12.2/rA:29BrOONN2CCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s6;s6;s2s7;s3s11;s12;s1s5s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.918170 0.000000 4.070826 3.693434 0.000000 7.642826 2.627251 4.525632 0.000000 2.837271 4.726223 1.480827 5.843877 0.000000 8.478678 3.781623 5.661979 1.508816 6.865743 0.000000 6.401160 2.454122 3.117226 1.482471 4.422790 2.579468 0.000000 9.792378 4.535105 6.944775 2.442465 8.213741 1.548088 3.847645 0.000000 7.940230 3.795269 5.843590 2.495607 6.811000 1.548150 3.132320 2.527256 0.000000 8.977302 4.980982 5.960143 2.535067 7.133858 1.554973 3.092920 2.538952 2.547239 0.000000 5.558609 1.452830 2.474828 2.456789 3.746808 3.798660 1.575492 4.823590 4.109112 4.608217 0.000000 4.101221 2.397276 1.404969 3.768598 2.344141 4.922902 2.550310 6.123312 4.932355 5.553290 1.498869 0.000000 3.002274 2.936644 2.280638 4.767624 2.349335 5.751081 3.670041 6.949946 5.408569 6.478729 2.644380 1.381467 0.000000 1.921482 4.300984 2.212737 5.865342 1.353149 6.823940 4.576368 8.128907 6.513180 7.319794 3.713988 2.223868 1.436118 0.000000 8.327531 3.160954 4.912660 1.030624 6.327735 2.099125 2.093468 2.525060 3.380825 2.863717 2.880998 4.298788 5.429566 6.482768 0.000000 6.708838 3.397319 3.006394 2.188578 4.373102 3.168731 1.107316 4.397934 3.962453 3.197576 2.214443 2.948295 4.210963 4.844655 2.406593 0.000000 5.985920 2.842556 3.236297 2.111682 4.285988 2.648258 1.102325 4.119288 2.701621 3.032000 2.190412 2.651204 3.470236 4.307137 2.961942 1.788206 0.000000 9.701037 4.161383 7.075678 2.679757 8.315205 2.195916 4.116180 1.104593 2.765404 3.508079 4.760453 6.089396 6.803494 8.089755 2.797082 4.839531 4.432238 0.000000 10.520549 5.482026 7.829550 3.420506 9.042362 2.193007 4.727430 1.104003 2.783683 2.783336 5.799834 7.019630 7.770828 8.928137 3.576510 5.248240 4.821539 1.792157 0.000000 10.328600 4.964171 7.151707 2.706706 8.513332 2.205379 4.101760 1.107545 3.504491 2.793815 5.074898 6.461229 7.440067 8.570865 2.349311 4.430524 4.591044 1.793319 1.785216 0.000000 7.090763 3.785184 5.214514 2.823381 6.036497 2.216637 2.901107 3.509834 1.104777 2.802644 3.882147 4.398707 4.772598 5.739122 3.808012 3.684575 2.121979 3.798617 3.798057 4.383111 0.000000 7.780017 3.305143 5.957783 2.712682 6.888858 2.195202 3.425802 2.780646 1.104145 3.513282 3.999211 4.847561 5.172671 6.417693 3.582049 4.420882 3.119851 2.560311 3.151510 3.798028 1.788752 0.000000 8.801666 4.868237 6.864896 3.453747 7.780222 2.185307 4.160713 2.755271 1.104611 2.800369 5.210272 5.995768 6.409009 7.469909 4.227680 4.892226 3.672733 3.092519 2.552628 3.782020 1.779971 1.793127 0.000000 9.570968 5.398164 6.211521 2.804520 7.486696 2.206822 3.413583 2.773436 3.516388 1.106544 4.890226 5.939770 7.017882 7.820239 2.727912 3.246059 3.649260 3.795583 3.109691 2.569403 3.834499 4.370787 3.804444 0.000000 9.727944 5.855990 6.942094 3.492803 8.038175 2.203604 4.119812 2.810223 2.787735 1.105393 5.612479 6.505999 7.326379 8.164324 3.841369 4.271934 3.900763 3.821823 2.600455 3.174444 3.119659 3.812523 2.586232 1.788814 0.000000 8.235817 4.958789 5.297505 2.815042 6.365446 2.210875 2.803932 3.512177 2.821078 1.105298 4.367323 5.055111 5.949462 6.626414 3.293418 2.757487 2.503817 4.372086 3.811109 3.805623 2.625561 3.826386 3.192188 1.791481 1.784739 0.000000 6.126291 2.120348 2.700610 2.874205 4.068986 4.357587 2.199353 5.189248 4.951968 5.089825 1.113848 2.135481 3.360593 4.256689 2.903367 2.434792 3.080946 5.121927 6.239254 5.215658 4.845713 4.852348 6.038742 5.139508 6.154834 4.929546 0.000000 3.322618 2.824113 3.331116 4.958703 3.389284 5.834424 4.115881 6.917089 5.287418 6.751988 3.072347 2.212406 1.084395 2.276275 5.687416 4.857349 3.860217 6.629035 7.693410 7.513693 4.733753 4.858340 6.242523 7.379897 7.523350 6.333734 3.867645 0.000000 6.796946 1.019933 4.350618 1.878556 5.494170 2.926659 2.272586 3.535116 3.082414 4.257154 1.929554 3.160209 3.815965 5.156542 2.438144 3.278131 2.723554 3.145451 4.491491 3.993628 3.324373 2.598934 4.125685 4.667877 5.086224 4.422575 2.514236 3.696751 0.000000 C9H15BrN2O2 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 0 248.01249999999987 AuxInfo=1/0/N:8,9,10,13,7,11,12,14,6,1,4,5,2,3/E:(1,2,3)/CRV:4.3,7.3,8.3,12.2/rA:29BrOONN2CCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s6;s6;s6;s2s7;s3s11;s12;s1s5s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3111763 0.1565732 0.1540938 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= 6441 NPrTT= 31950 LenC2= 5958 LenP2D= 19851. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 2.34D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 169 169 169 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -624.155178765876 -623.813807513030 0.341371252846 -624.224833130070 -0.411025617040 -624.405530764493 -0.180697634422 -624.402169182501 0.003361581991 -624.421371087127 -0.019201904626 -624.426186281366 -0.004815194239 -624.426348571638 -0.000162290272 -624.426362628796 -0.000014057158 -624.426370874199 -0.000008245403 -624.426371214186 -0.000000339987 -624.426371266661 -0.000000052475 -624.426371270630 -0.000000003968 -624.426371270797 -0.000000000168 -624.426371270787 0.000000000010 -624.426371270796 -0.000000000009 -624.426371271 16 6.126230312724e+02 -3.209141330615e+03 1.093021574655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793376. IVT= 108667 IEndB= 108667 NGot= 939524096 MDV= 831274859 LenX= 831274859 LenY= 831245177 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523631 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110693452. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.95D-15 1.11D-09 XBig12= 2.31D+02 6.23D+00. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.95D-15 1.11D-09 XBig12= 1.00D+02 3.08D+00. 87 vectors produced by pass 2 Test12= 6.95D-15 1.11D-09 XBig12= 6.05D-01 1.38D-01. 87 vectors produced by pass 3 Test12= 6.95D-15 1.11D-09 XBig12= 2.64D-04 2.01D-03. 48 vectors produced by pass 4 Test12= 6.95D-15 1.11D-09 XBig12= 2.58D-08 2.03D-05. 6 vectors produced by pass 5 Test12= 6.95D-15 1.11D-09 XBig12= 4.31D-12 4.59D-07. 2 vectors produced by pass 6 Test12= 6.95D-15 1.11D-09 XBig12= 6.60D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.587 14.727 111.392 -5.153 8.305 100.701 281.582 40.822 209.105 -14.932 33.224 177.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1464.400S Thu Jun 8 20:36:12 2017 -18.85460 -18.75160 -14.06216 -14.01631 -9.99146 -9.98425 -9.97596 -9.96265 -9.94616 -9.92841 -9.90132 -9.89908 -9.89707 -1.04390 -0.93333 -0.84859 -0.82870 -0.75812 -0.73627 -0.72983 -0.67187 -0.63764 -0.63411 -0.59468 -0.54812 -0.52380 -0.51644 -0.46966 -0.45514 -0.44251 -0.43874 -0.43225 -0.40640 -0.40369 -0.39959 -0.38825 -0.38116 -0.36114 -0.34981 -0.34898 -0.34250 -0.33572 -0.32895 -0.31196 -0.31097 -0.30420 -0.28799 -0.27489 -0.26544 -0.24803 -0.24077 -0.22170 -0.20890 -0.07062 -0.06790 0.00064 0.02120 0.03259 0.05177 0.05520 0.05777 0.06968 0.07407 0.09057 0.09705 0.09890 0.10069 0.11193 0.11510 0.12010 0.14011 0.14572 0.14667 0.15003 0.16027 0.16629 0.17007 0.18255 0.18832 0.19182 0.19295 0.20292 0.21307 0.22762 0.23408 0.25037 0.26623 0.27166 0.27866 0.28927 0.29030 0.29882 0.30800 0.32736 0.34010 0.34905 0.35479 0.36213 0.36680 0.37114 0.37864 0.39213 0.40341 0.40512 0.42104 0.43560 0.44175 0.45392 0.46239 0.46900 0.47711 0.48083 0.49646 0.50847 0.51491 0.54213 0.57052 0.59811 0.60755 0.62886 0.66363 0.67975 0.69430 0.72734 0.74791 0.78314 0.80609 0.83042 0.85082 0.86756 0.91584 0.92417 0.94032 0.95041 0.96681 0.98020 1.00090 1.02417 1.02785 1.05945 1.07052 1.09223 1.12025 1.12324 1.13075 1.15481 1.16490 1.22010 1.24586 1.25628 1.27605 1.29170 1.33977 1.35805 1.49956 1.69174 1.74505 8.04500 22.33717 22.45917 22.48570 22.56408 22.61366 22.62204 22.63112 22.63317 22.68709 31.44483 31.49102 41.48413 41.53622 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H H H 0.044145 -0.458264 -0.226371 -0.420245 -0.002994 0.259722 -0.421021 -0.710072 -0.679989 -0.680833 -0.134717 0.321535 -0.346435 -0.150614 0.273482 0.241298 0.232931 0.231508 0.218090 0.205849 0.213753 0.228214 0.215833 0.208804 0.218218 0.225377 0.221147 0.302162 0.369484 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 Br O O N N C C C C C C C C C 0.044145 -0.088780 -0.226371 -0.146762 -0.002994 0.259722 0.053208 -0.054624 -0.022189 -0.028434 0.086430 0.321535 -0.044273 -0.150614 0.00000 -2.37620473e+00 4.63449957e-01 -1.30354903e-01 1.91587050e+02 1.47269670e+01 1.11391862e+02 -5.15306923e+00 8.30510479e+00 1.00700806e+02 -12.6136 -2.4306 -0.0005 0.0003 0.0004 7.8902 16.7409 25.8601 49.5572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9198 25.3002 49.4035 59.8025 101.4812 123.4906 164.1229 182.7339 219.0242 242.8060 250.5320 256.3811 270.4862 288.7783 332.7112 345.5964 374.7955 414.0854 429.9321 449.0250 496.5521 527.1419 602.6537 648.4983 657.9171 734.6843 768.4356 793.6245 833.2368 848.9387 864.2126 894.1905 907.7738 909.4913 925.4898 943.6759 950.7882 1002.2124 1020.7015 1034.8220 1055.5684 1077.6087 1087.8405 1160.6250 1179.0003 1212.2539 1238.5655 1271.9490 1277.6457 1292.7673 1310.0415 1332.6916 1365.1155 1375.4887 1381.4476 1405.0808 1406.6581 1441.9283 1451.7277 1459.9734 1461.9215 1469.2034 1485.4476 1488.4007 1493.8942 1591.6919 2922.0719 2973.0529 2976.5695 2988.2446 2990.4986 3066.4497 3073.3145 3076.5003 3081.4421 3085.9853 3089.9856 3090.3304 3097.6364 3276.3778 3424.4937 4.6017 3.6806 4.6111 4.1339 3.7241 6.0781 1.6402 2.5489 1.9027 2.3840 1.2195 1.1768 7.5759 5.6512 2.7712 2.7180 3.3820 5.3700 2.8534 2.3465 2.9361 3.3821 8.2402 2.3665 2.2969 2.5823 3.8098 14.1148 1.1635 1.3496 2.5564 2.4079 2.5872 3.5703 1.5796 1.2325 3.9591 1.8323 1.4759 2.4814 2.2771 1.8190 3.5320 3.0376 1.4293 2.4560 2.9774 2.0405 1.2661 2.0547 1.7103 1.2591 5.0819 1.2144 1.2276 1.2114 1.6649 1.1868 1.0629 1.0533 1.0499 1.0682 1.0626 1.0999 1.0586 7.7508 1.0821 1.0362 1.0365 1.0396 1.0614 1.0985 1.0986 1.0995 1.0986 1.0967 1.0689 1.0995 1.0951 1.1005 1.0741 0.0007 0.0014 0.0066 0.0087 0.0226 0.0546 0.0260 0.0501 0.0538 0.0828 0.0451 0.0456 0.3266 0.2777 0.1807 0.1913 0.2799 0.5425 0.3108 0.2787 0.4265 0.5537 1.7633 0.5864 0.5858 0.8212 1.3254 5.2379 0.4759 0.5731 1.1249 1.1343 1.2561 1.7400 0.7971 0.6467 2.1087 1.0843 0.9060 1.5656 1.4948 1.2445 2.4626 2.4108 1.1706 2.1265 2.6911 1.9450 1.2177 2.0232 1.7294 1.3176 5.5798 1.3537 1.3803 1.4091 1.9410 1.4538 1.3198 1.3228 1.3220 1.3585 1.3814 1.4357 1.3919 11.5694 5.4436 5.3963 5.4108 5.4694 5.5924 6.0858 6.1139 6.1311 6.1459 6.1533 6.0132 6.1866 6.1909 6.9605 7.4214 0.6484 1.3976 4.0867 2.6216 2.8336 3.5634 1.7262 0.5744 5.1558 1.6746 0.9971 0.7838 4.5548 0.9752 0.7929 1.7029 2.2998 2.4481 0.2224 0.9277 0.4567 1.5070 0.3913 13.4737 13.4482 11.2011 7.0941 13.6393 109.2842 83.0998 17.9818 3.1760 16.9904 28.3403 4.5441 0.7171 21.8489 9.1414 10.1562 44.3958 11.8729 19.7763 32.6930 11.3820 74.4111 78.8432 24.2444 7.9621 21.1155 69.8997 28.6465 16.0865 77.7324 34.2854 24.2969 29.0680 100.4786 17.7915 3.7727 1.8889 1.1791 4.1951 12.8472 7.7901 21.0308 63.3340 45.9762 21.9462 33.9081 16.7815 25.2050 6.8842 41.8777 6.7493 43.2350 19.8182 398.9954 10.1084 17.7104 5.4329 0.2853 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.07 -0.02 -0.03 -0.13 0.01 0.03 -0.09 0.04 0.01 -0.04 -0.01 0.01 -0.04 0.04 0.10 0.05 -0.01 -0.01 -0.15 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