Gaussian 09 GINC-KIMIK2078 CBGUSER 000256432 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.0586999999998 0 1 AuxInfo=1/0/N:17,18,13,16,10,11,19,7,9,6,15,12,8,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s2s6;s7;s6;s8;s5s11;s7;s2s3s9;s1s10s12;s9;s13;s16s17;s4s5;s10;s11;s13;s16;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6470.inp" -scrdir="/scratch/" chk=000256432.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256432 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 16 16 17 17 18 19 15 8 14 14 19 12 19 26 7 8 10 9 13 11 14 16 15 20 12 21 15 17 22 18 23 18 24 25 27 1.8961 1.3672 1.4338 1.2 1.2085 1.4141 1.4243 1.0297 1.4569 1.4144 1.41 1.412 1.4107 1.4038 1.4636 1.4104 1.3833 1.0949 1.3957 1.1001 1.4264 1.3905 1.0896 1.3888 1.0945 1.4058 1.0918 1.089 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 12 19 7 7 8 6 6 9 2 2 6 7 7 14 6 6 15 8 8 12 5 5 11 7 7 17 2 2 3 1 1 10 9 9 18 13 13 18 16 16 17 4 4 5 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 19 26 26 8 10 10 9 13 13 6 11 11 14 16 16 15 20 20 12 21 21 11 15 15 17 22 22 3 9 9 10 12 12 18 23 23 18 24 24 17 25 25 5 27 27 121.4121 125.3515 117.6733 116.9751 119.1366 123.5648 117.2986 118.4473 122.7621 118.7906 122.3238 114.5853 123.0909 121.4972 120.35 118.1528 120.3163 119.3275 120.3561 118.674 119.3949 121.9311 123.5009 117.6467 118.8524 120.3358 119.7848 119.8794 112.2029 117.1829 130.6142 120.8276 117.4046 121.7678 120.1071 119.0698 120.8231 120.6947 119.8564 119.4489 119.7218 120.3518 119.9264 123.1934 124.7466 112.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 19 19 26 26 12 12 26 26 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 9 9 2 2 6 6 7 7 16 16 7 7 14 14 6 6 20 20 8 8 21 21 5 5 11 11 7 7 22 22 9 9 23 23 13 13 24 24 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 8 8 14 14 12 12 12 12 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 6 11 3 9 11 15 11 15 4 27 4 27 9 13 9 13 2 11 2 11 15 20 15 20 14 16 14 16 17 22 17 22 12 21 12 21 2 3 2 3 18 23 18 23 1 12 1 12 5 15 5 15 1 10 1 10 18 24 18 24 17 25 17 25 16 25 16 25 0.0066 -179.9937 179.9864 -0.012 0.0122 -179.9879 -179.9865 0.0135 -0.0021 179.9996 179.9965 -0.0018 -0.0089 179.9905 179.9916 -0.009 0.0042 -179.9955 -179.9963 0.004 179.9967 -0.0043 -0.0029 179.9962 0.0032 -179.9977 -179.9962 0.0028 179.9989 -0.0018 -0.0017 179.9976 179.9981 -0.0006 -0.0022 179.9991 0.007 -179.9911 -179.9921 0.0098 -0.0022 179.997 179.9969 -0.0039 179.9987 0.0 -0.0003 -179.9991 179.999 -0.0009 -0.0022 179.9978 0.0032 -179.998 -179.9968 0.002 -0.0001 179.9998 -179.9994 0.0005 0.0004 -179.9998 -179.9988 0.001 0.0008 -179.9991 -179.9991 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 8385 NPrTT= 43479 LenC2= 7495 LenP2D= 25105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.35D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01259 0.01371 0.01427 0.01438 0.01506 0.01627 0.01734 0.01741 0.01813 0.01822 0.01908 0.01922 0.02000 0.02022 0.02041 0.02050 0.02089 0.02094 0.02113 0.02119 0.02127 0.02162 0.02166 0.07520 0.13176 0.14495 0.16000 0.16000 0.16000 0.16001 0.16039 0.16067 0.16311 0.18594 0.22002 0.22134 0.22635 0.23186 0.23685 0.23938 0.24426 0.24975 0.24999 0.25012 0.25349 0.27366 0.29854 0.33311 0.33739 0.34239 0.34303 0.34612 0.34690 0.34896 0.34948 0.36771 0.36942 0.38328 0.39328 0.40881 0.41257 0.41737 0.42854 0.43481 0.44037 0.44407 0.44712 0.46183 0.46337 0.47269 0.47784 0.49401 0.54562 0.84517 1.03074 RFO step: Lambda=-6.44175413D-08. 1 2 0.00025896 0.00000013 0.00000018 0.00000014 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 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 3.72293 2.65479 2.71559 2.35104 2.37646 2.66887 2.63703 1.93979 2.77461 2.68786 2.68570 2.70514 2.68855 2.65615 2.79815 2.68287 2.63997 2.06426 2.67575 2.06224 2.70455 2.65642 2.06784 2.65397 2.06840 2.68273 2.06997 2.06835 2.10339 2.12978 2.24047 2.01396 2.02875 2.07853 2.16655 2.03810 2.06963 2.15230 2.06125 2.12722 2.00848 2.14748 2.12884 2.10625 2.04809 2.10915 2.09861 2.07542 2.08823 2.09942 2.09553 2.13947 2.08766 2.05605 2.10940 2.09802 2.07577 2.04330 2.03235 2.20753 2.06302 2.09280 2.12736 2.09939 2.06183 2.12196 2.10512 2.08696 2.09110 2.08495 2.10017 2.09807 2.20256 2.14422 1.93640 -0.00006 3.14152 3.14129 0.00017 -0.00001 3.14159 3.14159 0.00000 0.00004 3.14157 -3.14155 -0.00003 0.00004 -3.14152 3.14159 0.00003 -0.00005 3.14155 3.14158 0.00000 -3.14156 0.00003 -0.00001 3.14158 0.00008 -3.14153 -3.14154 0.00003 3.14155 -0.00003 -0.00002 -3.14159 -3.14157 0.00001 0.00001 3.14159 -0.00018 -3.14125 3.14143 0.00036 -0.00003 3.14159 3.14155 -0.00002 -3.14159 0.00001 0.00001 -3.14158 3.14159 -0.00001 0.00000 -3.14159 0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14157 -0.00001 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00002 -0.00002 -0.00003 0.00010 -0.00010 -0.00006 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00003 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 -0.00008 -0.00002 -0.00016 0.00009 -0.00012 -0.00013 0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00003 0.00006 -0.00004 -0.00001 0.00000 -0.00008 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00004 -0.00003 0.00014 -0.00011 -0.00003 0.00006 -0.00003 -0.00001 0.00005 -0.00003 0.00005 -0.00004 -0.00002 -0.00001 0.00005 -0.00004 0.00003 0.00001 -0.00004 0.00002 -0.00012 0.00011 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00005 0.00003 -0.00008 0.00008 -0.00005 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00014 -0.00013 0.00025 0.00029 0.00126 -0.00070 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00015 -0.00028 0.00003 -0.00011 0.00020 0.00015 0.00004 -0.00001 -0.00013 -0.00011 0.00004 0.00006 -0.00034 -0.00026 -0.00021 -0.00013 0.00020 0.00013 0.00007 0.00000 -0.00007 -0.00004 -0.00003 0.00000 0.00075 -0.00142 0.00067 -0.00150 0.00012 0.00001 0.00020 0.00009 0.00000 -0.00004 -0.00002 -0.00006 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00008 0.00004 -0.00004 -0.00006 0.00007 0.00005 -0.00002 0.00000 0.00002 0.00004 -0.00011 -0.00005 -0.00013 0.00009 -0.00016 -0.00014 0.00004 -0.00001 -0.00004 0.00002 0.00004 -0.00002 -0.00001 0.00005 0.00009 -0.00004 -0.00001 0.00000 -0.00012 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00012 -0.00004 -0.00003 0.00018 -0.00015 -0.00003 0.00006 -0.00003 -0.00001 0.00005 -0.00003 0.00007 -0.00005 -0.00002 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00002 -0.00015 0.00013 -0.00005 0.00001 0.00004 0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00005 0.00008 -0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00020 -0.00017 0.00024 0.00028 0.00123 -0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00014 -0.00027 0.00003 -0.00010 0.00020 0.00015 0.00004 -0.00001 -0.00013 -0.00011 0.00004 0.00006 -0.00033 -0.00025 -0.00021 -0.00013 0.00020 0.00013 0.00007 0.00000 -0.00007 -0.00004 -0.00003 0.00000 0.00074 -0.00139 0.00066 -0.00147 0.00011 0.00001 0.00019 0.00009 0.00000 -0.00003 -0.00002 -0.00006 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00007 0.00004 -0.00004 -0.00006 0.00007 0.00005 -0.00002 0.00000 0.00002 0.00004 3.72281 2.65474 2.71546 2.35113 2.37630 2.66873 2.63707 1.93978 2.77457 2.68787 2.68574 2.70513 2.68853 2.65619 2.79824 2.68283 2.63996 2.06427 2.67563 2.06224 2.70453 2.65642 2.06785 2.65398 2.06841 2.68276 2.06997 2.06835 2.10351 2.12975 2.24044 2.01414 2.02861 2.07850 2.16661 2.03807 2.06962 2.15234 2.06122 2.12729 2.00844 2.14746 2.12884 2.10630 2.04805 2.10918 2.09862 2.07538 2.08825 2.09927 2.09567 2.13943 2.08766 2.05609 2.10942 2.09799 2.07578 2.04334 2.03237 2.20747 2.06311 2.09275 2.12733 2.09939 2.06185 2.12195 2.10511 2.08697 2.09110 2.08493 2.10016 2.09809 2.20254 2.14442 1.93623 0.00018 -3.14138 -3.14066 -0.00052 0.00000 3.14158 3.14159 -0.00001 0.00004 3.14155 -3.14155 -0.00004 -0.00011 3.14139 -3.14157 -0.00007 0.00015 -3.14148 -3.14157 -0.00001 3.14149 -0.00008 0.00003 -3.14155 -0.00025 3.14140 3.14143 -0.00010 -3.14144 0.00010 0.00005 -3.14159 3.14155 -0.00003 -0.00002 -3.14159 0.00055 3.14054 -3.14110 -0.00111 0.00009 -3.14158 -3.14145 0.00007 -3.14159 -0.00002 -0.00001 3.14155 -3.14158 0.00002 -0.00001 -3.14159 -0.00002 -3.14158 3.14156 0.00000 0.00000 3.14157 -3.14154 0.00003 -0.00003 3.14155 -3.14154 0.00004 -0.00002 3.14159 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.001515 0.000259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.910381e-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 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 13 16 16 17 17 18 19 15 8 14 14 19 12 19 26 7 8 10 9 13 11 14 16 15 20 12 21 15 17 22 18 23 18 24 25 27 1.9701 1.4049 1.437 1.2441 1.2576 1.4123 1.3955 1.0265 1.4683 1.4224 1.4212 1.4315 1.4227 1.4056 1.4807 1.4197 1.397 1.0924 1.4159 1.0913 1.4312 1.4057 1.0943 1.4044 1.0945 1.4196 1.0954 1.0945 1.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 12 19 7 7 8 6 6 9 2 2 6 7 7 14 6 6 15 8 8 12 5 5 11 7 7 17 2 2 3 1 1 10 9 9 18 13 13 18 16 16 17 4 4 5 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 19 26 26 8 10 10 9 13 13 6 11 11 14 16 16 15 20 20 12 21 21 11 15 15 17 22 22 3 9 9 10 12 12 18 23 23 18 24 24 17 25 25 5 27 27 122.0276 128.3693 115.3916 116.239 119.0913 124.1344 116.7744 118.5812 123.3176 118.1012 121.881 115.0776 123.0414 121.9737 120.6794 117.3469 120.8455 120.2418 118.9127 119.6468 120.2879 120.0653 122.5829 119.6139 117.8033 120.8597 120.2074 118.9328 117.0727 116.4452 126.4821 118.2026 119.9088 121.8886 120.2864 118.134 121.5796 120.6147 119.5741 119.8112 119.4586 120.3309 120.2105 126.1976 122.8549 110.9475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 19 19 26 26 12 12 26 26 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 9 9 2 2 6 6 7 7 16 16 7 7 14 14 6 6 20 20 8 8 21 21 5 5 11 11 7 7 22 22 9 9 23 23 13 13 24 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 8 8 14 14 12 12 12 12 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 6 11 3 9 11 15 11 15 4 27 4 27 9 13 9 13 2 11 2 11 15 20 15 20 14 16 14 16 17 22 17 22 12 21 12 21 2 3 2 3 18 23 18 23 1 12 1 12 5 15 5 15 1 10 1 10 18 24 18 24 17 25 17 25 16 25 16 -0.0035 -180.0041 -180.0173 0.0098 -0.0003 179.9997 179.9999 -0.0001 0.0025 179.9987 -179.9977 -0.0015 0.0022 180.004 -180.0001 0.0017 -0.0029 -180.0022 -180.0007 0.0 180.0018 0.0016 -0.0005 -180.0007 0.0046 180.0034 180.0029 0.0017 -180.0027 -0.0017 -0.0009 -179.9999 180.0011 0.0006 0.0005 -180.0001 -0.0104 180.0195 -180.0093 0.0207 -0.0016 -180.0001 -180.0027 -0.0012 -179.9998 0.0006 0.0004 180.0008 -180.0004 -0.0004 0.0001 -179.9999 0.0003 -180.0001 180.0003 -0.0001 -0.0001 180.0005 -180.0011 -0.0005 0.0006 180.0008 -180.001 -0.0007 0.0003 180.0 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.0586999999998 AuxInfo=1/0/N:17,18,13,16,10,11,19,7,9,6,15,12,8,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s2s6;s7;s6;s8;s5s11;s7;s2s3s9;s1s10s12;s9;s13;s16s17;s4s5;s10;s11;s13;s16;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.017173 0.000000 8.059494 2.190016 0.000000 5.285267 4.636923 6.581122 0.000000 2.986480 4.806747 6.991584 2.318137 0.000000 4.183387 2.436747 4.058614 5.259836 4.257690 0.000000 5.386543 2.857228 3.656259 6.588115 5.714090 1.456948 0.000000 4.653170 1.367206 3.456564 4.154819 3.732695 1.414392 2.475859 0.000000 6.627722 2.472903 2.422571 6.902485 6.480235 2.465045 1.412024 2.818232 0.000000 2.863005 3.687250 5.460042 5.295795 3.714692 1.410000 2.526332 2.412028 3.781817 0.000000 4.156899 2.331711 4.517270 2.801216 2.475114 2.477734 3.788046 1.403786 4.219644 2.828524 0.000000 2.849467 3.615482 5.798674 2.907528 1.414065 2.845963 4.301447 2.408063 5.088179 2.454702 1.395691 0.000000 5.641139 4.267690 4.845815 7.777065 6.609359 2.517385 1.410695 3.785099 2.429515 2.999931 4.991419 5.237136 0.000000 6.937186 1.433791 1.200018 6.069574 6.130050 2.870905 2.509072 2.443025 1.463611 4.278044 3.678712 4.846848 3.785365 0.000000 1.896104 4.122908 6.170760 4.317848 2.430228 2.422923 3.780083 2.757630 4.885900 1.383267 2.429787 1.426386 4.381873 5.064409 0.000000 7.834073 3.754542 2.929207 8.288574 7.879601 3.766433 2.448626 4.228220 1.410442 4.971880 5.628504 6.480429 2.804163 2.465667 6.178652 0.000000 7.003868 5.097813 5.102187 9.007943 7.965823 3.781545 2.429994 4.904874 2.793269 4.389388 6.206830 6.577791 1.390469 4.256330 5.770259 2.416807 0.000000 7.996331 4.898199 4.314991 9.239797 8.530947 4.276804 2.820597 5.089842 2.425525 5.215859 6.480629 7.117160 2.430100 3.746496 6.548224 1.388776 1.405820 0.000000 4.373233 5.191242 7.282743 1.208542 1.424255 5.256487 6.678777 4.408811 7.226892 4.968827 3.008480 2.521634 7.723335 6.608106 3.780404 8.636431 9.034592 9.445746 0.000000 2.987496 4.592580 6.150624 6.334629 4.584765 2.167784 2.764011 3.409458 4.160346 1.094917 3.923414 3.446425 2.680080 4.950639 2.154787 5.139126 4.022253 5.085877 5.915223 0.000000 5.036303 2.528657 4.549640 2.112566 2.768936 3.459895 4.643065 2.167218 4.814887 3.928080 1.100108 2.186857 5.933090 3.962430 3.445589 6.188467 7.071641 7.186873 2.741065 5.022995 0.000000 4.967637 4.913237 5.794408 7.855606 6.396901 2.754602 2.168968 4.156294 3.419586 2.682339 5.161616 5.111406 1.089615 4.672616 4.019981 3.893734 2.151793 3.415478 7.633015 1.998661 6.194828 0.000000 8.776836 4.078162 2.634671 8.712662 8.562866 4.629320 3.432804 4.837840 2.165061 5.918743 6.198235 7.195512 3.898596 2.653890 7.050912 1.094528 3.416652 2.164349 9.188366 6.174306 6.600966 4.988194 0.000000 7.441253 6.165195 6.176082 9.926432 8.726380 4.667212 3.418848 5.884241 3.885031 5.048739 7.134646 7.372485 2.153334 5.347981 6.424502 3.402136 1.091772 2.162750 9.870248 4.474427 8.048079 2.476804 4.315308 0.000000 9.034766 5.866588 4.998538 10.290512 9.619467 5.365809 3.909564 6.150510 3.416064 6.283093 7.547426 8.205577 3.412779 4.619374 7.625814 2.154782 2.165597 1.089009 10.523269 6.092081 8.220858 4.308333 2.499885 2.485887 0.000000 2.405640 5.684481 7.874178 3.199762 1.029654 4.784438 6.226279 4.508583 7.142532 3.959602 3.376107 2.100519 6.951810 6.946058 2.578230 8.515010 8.336456 9.039539 2.102166 4.644495 3.784989 6.581845 9.273289 9.002039 10.126155 0.000000 4.713810 6.294588 8.383095 2.049103 2.104066 6.250074 7.691348 5.483051 8.299925 5.815421 4.090525 3.434346 8.671430 7.709948 4.528589 9.710347 10.008622 10.481621 1.103595 6.682893 3.836675 8.497614 10.282237 10.803696 11.564085 2.308193 0.000000 0.4873075 0.1851262 0.1341595 -10.02276 -9.98903 -9.98689 -9.97774 -9.95178 -9.94422 -9.94286 -9.94070 -9.93408 -9.93128 -9.93078 -9.92767 -9.92141 -1.04275 -1.00423 -0.97503 -0.89113 -0.82906 -0.81541 -0.78512 -0.74330 -0.72318 -0.69923 -0.69239 -0.62792 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0.71172 0.72433 0.75852 0.77543 0.81352 0.83129 0.84313 0.84928 0.85035 0.86311 0.88522 0.89219 0.92234 0.94422 0.95602 0.97600 0.98324 0.99499 1.01757 1.03242 1.04349 1.08199 1.10712 1.12309 1.12758 1.14333 1.17100 1.20593 1.23583 1.23985 1.25734 1.35686 1.41970 1.43251 1.49039 1.61606 1.69547 1.76732 8.56155 22.22722 22.39791 22.42597 22.48036 22.54457 22.55216 22.57175 22.60608 22.64858 22.68174 22.72390 22.73181 22.76914 22.80326 31.47637 41.48951 41.52841 41.55938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82243 -18.76937 -18.76472 -14.06020 -10.03777 -10.02276 -9.98903 -9.98689 -9.97774 -9.95178 -9.94422 -9.94286 -9.94070 -9.93408 -9.93128 -9.93078 -9.92767 -9.92141 -1.04275 -1.00423 -0.97503 -0.89113 -0.82906 -0.81541 -0.78512 -0.74330 -0.72318 -0.69923 -0.69239 -0.62792 -0.61660 -0.60069 -0.57689 -0.55898 -0.53752 -0.52129 -0.49889 -0.47129 -0.46438 -0.44998 -0.43678 -0.43535 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AuxInfo=1/0/N:17,18,13,16,10,11,19,7,9,6,15,12,8,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s2s6;s7;s6;s8;s5s11;s7;s2s3s9;s1s10s12;s9;s13;s16s17;s4s5;s10;s11;s13;s16;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.152170 0.000000 8.262970 2.289155 0.000000 5.502223 4.770239 6.815906 0.000000 3.148196 4.851787 7.137462 2.366758 0.000000 4.252520 2.471322 4.158773 5.394622 4.293379 0.000000 5.449696 2.879618 3.711588 6.730107 5.760618 1.468259 0.000000 4.748965 1.404854 3.582967 4.277559 3.750045 1.422353 2.491912 0.000000 6.719458 2.480485 2.435359 7.043766 6.531005 2.493193 1.431500 2.844681 0.000000 2.904177 3.731737 5.573291 5.420441 3.747998 1.421211 2.552935 2.421607 3.824596 0.000000 4.267549 2.371311 4.658365 2.926365 2.480585 2.485730 3.805663 1.405571 4.247683 2.830409 0.000000 2.956573 3.682754 5.961604 3.016215 1.412305 2.881757 4.348509 2.439150 5.148553 2.472318 1.415944 0.000000 5.696650 4.301477 4.881606 7.939153 6.681942 2.544545 1.422718 3.816381 2.447844 3.047247 5.025937 5.301578 0.000000 7.065462 1.437028 1.244116 6.205376 6.183155 2.918195 2.546872 2.485947 1.480719 4.335912 3.720139 4.919874 3.825307 0.000000 1.970088 4.182082 6.312679 4.431081 2.457749 2.451011 3.821084 2.779125 4.941612 1.397010 2.437958 1.431186 4.442896 5.133712 0.000000 7.926917 3.765584 2.884426 8.436457 7.941139 3.804173 2.477639 4.263920 1.419714 5.026774 5.665723 6.550652 2.826234 2.477805 6.245770 0.000000 7.070118 5.136567 5.109736 9.181875 8.051463 3.824468 2.460052 4.950678 2.818601 4.451901 6.255516 6.657411 1.405716 4.298216 5.846443 2.439020 0.000000 8.083201 4.929227 4.288119 9.409432 8.613664 4.325812 2.858452 5.139115 2.449303 5.283824 6.532160 7.201452 2.454384 3.778445 6.629352 1.404418 1.419641 0.000000 4.498559 5.259534 7.461158 1.257569 1.395456 5.296713 6.730018 4.444824 7.289267 4.992878 3.042627 2.527563 7.792150 6.679637 3.792396 8.707944 9.118103 9.532401 0.000000 2.960777 4.643314 6.264702 6.448287 4.606763 2.185612 2.808436 3.423886 4.222151 1.092361 3.922450 3.450180 2.752324 5.022641 2.149534 5.218181 4.111062 5.180041 5.923563 0.000000 5.134376 2.572664 4.712525 2.209655 2.734266 3.466669 4.663021 2.171119 4.848488 3.921597 1.091289 2.178086 5.966818 4.009666 3.435701 6.231982 7.121543 7.242547 2.755166 5.013711 0.000000 5.020149 4.966468 5.853289 8.037212 6.492913 2.793951 2.188170 4.201949 3.447700 2.744919 5.212797 5.190861 1.094255 4.726893 4.096883 3.920247 2.159110 3.437336 7.718424 2.087002 6.241768 0.000000 8.865481 4.066093 2.534696 8.834761 8.603697 4.655820 3.454391 4.858567 2.163124 5.962678 6.219484 7.250192 3.920369 2.639352 7.104731 1.094549 3.444194 2.186422 9.242401 6.244827 6.630286 5.014518 0.000000 7.491034 6.207048 6.184230 10.101844 8.814548 4.708339 3.447853 5.929844 3.913979 5.109129 7.182930 7.450108 2.166986 5.393512 6.498778 3.430966 1.095380 2.182063 9.952584 4.561410 8.096811 2.475729 4.353558 0.000000 9.125245 5.898485 4.953609 10.462567 9.707285 5.420311 3.952954 6.204271 3.443457 6.357894 7.603392 8.295174 3.444239 4.650398 7.713440 2.173221 2.185650 1.094522 10.614523 6.195213 8.281268 4.335676 2.530371 2.514946 0.000000 2.548417 5.718757 8.006764 3.234918 1.026492 4.802318 6.257349 4.510661 7.180561 3.973088 3.366648 2.071613 7.010381 6.988868 2.579235 8.564990 8.409296 9.110354 2.065812 4.645475 3.743465 6.663973 9.304193 9.077961 10.203211 0.000000 4.796366 6.370907 8.573472 2.083067 2.072876 6.280765 7.734430 5.518521 8.361494 5.820560 4.125730 3.426054 8.727375 7.788140 4.517121 9.781200 10.080988 10.562708 1.113066 6.665445 3.864721 8.565389 10.339726 10.871853 11.650439 2.250357 0.000000 0.4647954 0.1802823 0.1298981 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8385 NPrTT= 43479 LenC2= 7473 LenP2D= 24943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.57D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 199 199 199 199 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -830.756751791885 -830.571299942927 0.185451848958 -830.970868750475 -0.399568807548 -831.015961283657 -0.045092533182 -831.067905691293 -0.051944407636 -831.076307275408 -0.008401584114 -831.077932818130 -0.001625542722 -831.078075448363 -0.000142630233 -831.078106314621 -0.000030866257 -831.078107671206 -0.000001356585 -831.078107812146 -0.000000140941 -831.078107836986 -0.000000024840 -831.078107839071 -0.000000002085 -831.078107839348 -0.000000000277 -831.078107839408 -0.000000000059 -831.078107839398 0.000000000009 -831.078107839 16 8.192515508487e+02 -4.484103683092e+03 1.558550033374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387143. IVT= 149635 IEndB= 149635 NGot= 402653184 MDV= 170765394 LenX= 170765394 LenY= 170722104 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.93298426e-02 -2.67555640e+00 7.68685457e-06 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 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009641772 -0.028652184 -0.000006351 0.000728863 0.003069387 0.000003666 0.044357784 0.061334157 -0.000000704 0.017273725 0.069285243 -0.000000299 -0.012992198 0.015406855 0.000003171 0.001382881 0.001044262 0.000001076 -0.009177524 -0.003707737 -0.000000339 -0.013456717 -0.010313485 0.000000472 0.004696554 0.004886467 0.000002812 0.005836641 -0.007687251 -0.000000163 0.003969022 0.013499851 0.000001772 -0.016331246 -0.008011803 0.000000202 -0.004665883 -0.004801564 -0.000001926 -0.029530923 -0.035931964 -0.000004051 0.002375261 0.012150261 0.000002428 0.002931338 0.012650645 -0.000000299 0.005840847 -0.010551725 0.000000439 0.010666299 -0.001050970 -0.000001089 -0.004528964 -0.071129932 0.000002904 -0.003320635 0.000474592 0.000000551 0.002490033 -0.007618905 -0.000001785 0.000219216 -0.002938681 -0.000000118 -0.001122919 0.000887780 0.000001671 0.000943074 -0.002412977 0.000000048 0.003774082 0.000204301 0.000000132 0.003198900 0.003307704 -0.000003256 -0.005915740 -0.003392327 -0.000000965 0.071129932 0.016200860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -831.093800109341 -831.093822905454 -0.000022796113 -831.093817657437 0.000005248017 -831.093823625904 -0.000005968467 -831.093823780747 -0.000000154843 -831.093823809973 -0.000000029227 -831.093823812779 -0.000000002806 -831.093823812902 -0.000000000123 -831.093823812916 -0.000000000014 -831.093823812915 0.000000000001 -831.093823813 10 8.183640464401e+02 -4.450865828643e+03 1.542360861432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387143. IVT= 149635 IEndB= 149635 NGot= 402653184 MDV= 170765394 LenX= 170765394 LenY= 170722104 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831026 -18.768305 -18.768166 -14.072353 -10.043752 -10.025185 -9.999092 -9.997268 -9.990178 -9.958511 -9.953841 -9.949273 -9.948995 -9.939005 -9.936530 -9.934314 -9.933254 -9.931958 -1.027168 -0.977775 -0.958279 -0.897926 -0.827571 -0.811334 -0.780713 -0.743123 -0.720598 -0.704061 -0.696825 -0.633881 -0.616194 -0.602306 -0.580565 -0.560274 -0.543104 -0.518425 -0.499020 -0.472463 -0.465223 -0.450464 -0.437062 -0.429671 -0.423783 -0.419972 -0.408705 -0.407343 -0.391150 -0.380664 -0.373741 -0.368068 -0.365584 -0.358372 -0.356375 -0.332563 -0.330539 -0.311204 -0.304176 -0.291432 -0.291044 -0.260621 -0.256382 -0.241852 -0.236138 -0.230715 -0.215268 -0.107299 -0.094218 -0.078001 -0.069497 -0.056957 -0.019586 -0.005852 0.009801 0.033840 0.035157 0.054339 0.057905 0.063866 0.083062 0.096037 0.111165 0.113700 0.121246 0.124566 0.131405 0.139387 0.162429 0.166430 0.178468 0.183554 0.188320 0.200927 0.204563 0.213963 0.227512 0.229714 0.235549 0.242015 0.245439 0.257670 0.268000 0.269121 0.273838 0.277542 0.288638 0.299155 0.307888 0.309220 0.312839 0.318219 0.330015 0.339224 0.343938 0.349327 0.354943 0.358085 0.362414 0.363982 0.370216 0.374313 0.381523 0.391804 0.394049 0.403040 0.415556 0.418580 0.427153 0.439703 0.447535 0.450741 0.459433 0.473898 0.489120 0.495948 0.510967 0.513443 0.520222 0.531248 0.541972 0.547799 0.570515 0.571883 0.591970 0.601587 0.621033 0.635978 0.643514 0.650729 0.680770 0.693944 0.709704 0.718927 0.746412 0.768670 0.803987 0.817009 0.834583 0.839858 0.849332 0.850298 0.877335 0.885505 0.898467 0.935635 0.950719 0.968592 0.978226 0.991924 1.010986 1.018616 1.033409 1.075583 1.103539 1.111567 1.124069 1.144787 1.163144 1.200021 1.228919 1.243635 1.255125 1.346982 1.411433 1.422542 1.476205 1.622852 1.682131 1.746460 8.107115 22.219659 22.385562 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1.17455 0.81428 0.79790 0.37267 0.93971 0.83841 0.72715 0.14083 0.08638 0.16724 0.51369 0.24237 0.49654 0.15681 0.51775 0.25455 0.50931 0.21197 0.51484 0.24877 0.51429 0.24345 0.48612 0.20322 0.51069 0.30941 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 Br O O O N C C C C C C C C C C C C C C H H H H H H H H 0.028299 -0.243028 -0.191673 -0.233278 -0.411845 0.310638 0.321559 0.195323 0.065904 -0.327189 -0.504343 0.706804 -0.360913 0.060114 -0.608780 -0.348958 -0.231556 -0.234200 -0.059113 0.243941 0.346655 0.227696 0.278722 0.236386 0.242263 0.310669 0.179902 0.00000 9.06369904e-02 -2.88552999e+00 -1.65398273e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2304 -7.3343 -0.0004 7.3379 -92.7088 -131.8319 -121.2594 1.6335 0.0009 -0.0005 22.5579 -16.5652 -5.9927 1.6335 0.0009 -0.0005 77.4723 8.0619 -0.0438 49.4756 -56.4395 -0.0225 24.4089 41.0726 -0.0249 0.0036 -5081.2186 -2497.9375 -132.9256 -55.5934 -0.0327 -301.8540 -0.1160 -0.0633 -0.1064 -1544.1147 -1113.8655 -433.1811 -0.0348 -0.0231 -82.5495 0 -831.0938238 4.056E-9 3.252E-5 16.7712632,-12.3158477,-4.4554154,1.2144738,0.0006601,-0.0003748 C01 [X(C14H8Br1N1O3)] 0.090637 -2.88553 -0.0001654 @ -0.000001454 0.000020802 0.000000186 0.000007140 -0.000001923 0.000011099 0.000046577 0.000086631 0.000024510 -0.000015774 -0.000102320 0.000002902 0.000082274 -0.000015371 0.000001672 0.000028409 -0.000007769 -0.000000621 -0.000026451 -0.000000476 0.000001371 0.000047775 0.000031619 0.000005895 0.000030654 -0.000038909 0.000017189 -0.000013732 0.000006173 0.000000097 -0.000070055 -0.000048442 0.000000353 -0.000015436 0.000019810 -0.000000526 0.000008613 0.000016597 -0.000002224 -0.000091328 -0.000076773 -0.000059692 -0.000006051 -0.000007894 -0.000000468 -0.000019224 0.000008255 0.000003901 -0.000005588 -0.000011773 0.000000239 0.000008552 0.000001235 -0.000001357 0.000048844 0.000131336 -0.000007293 -0.000004798 -0.000002082 0.000000350 0.000013641 0.000012436 0.000000057 -0.000005017 -0.000003868 -0.000000017 0.000002736 0.000001161 -0.000000400 -0.000000835 -0.000001619 0.000000532 0.000000372 0.000000674 -0.000000491 -0.000020858 0.000010901 0.000000394 -0.000028987 -0.000028410 0.000002341 310.0586999999998 AuxInfo=1/0/N:17,18,13,16,10,11,19,7,9,6,15,12,8,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s2s6;s7;s6;s8;s5s11;s7;s2s3s9;s1s10s12;s9;s13;s16s17;s4s5;s10;s11;s13;s16;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000256432 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H8BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.0586999999998 0 1 AuxInfo=1/0/N:17,18,13,16,10,11,19,7,9,6,15,12,8,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s2s6;s7;s6;s8;s5s11;s7;s2s3s9;s1s10s12;s9;s13;s16s17;s4s5;s10;s11;s13;s16;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7002.inp" -scrdir="/scratch/" chk=000256432-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256432 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000173 0.000048 0.001011 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.394095e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.0471225311 207 483 207 65 65 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 27 27 27 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 0 310.0586999999998 AuxInfo=1/0/N:17,18,13,16,10,11,19,7,9,6,15,12,8,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s2s6;s7;s6;s8;s5s11;s7;s2s3s9;s1s10s12;s9;s13;s16s17;s4s5;s10;s11;s13;s16;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.152170 0.000000 8.262971 2.289155 0.000000 5.502223 4.770239 6.815906 0.000000 3.148196 4.851786 7.137462 2.366758 0.000000 4.252520 2.471321 4.158773 5.394622 4.293378 0.000000 5.449696 2.879617 3.711588 6.730107 5.760617 1.468259 0.000000 4.748964 1.404855 3.582968 4.277559 3.750044 1.422353 2.491912 0.000000 6.719458 2.480484 2.435359 7.043766 6.531004 2.493193 1.431500 2.844681 0.000000 2.904177 3.731737 5.573292 5.420441 3.747997 1.421211 2.552935 2.421607 3.824596 0.000000 4.267548 2.371310 4.658366 2.926365 2.480584 2.485729 3.805662 1.405571 4.247683 2.830409 0.000000 2.956573 3.682754 5.961604 3.016215 1.412305 2.881756 4.348509 2.439149 5.148552 2.472317 1.415943 0.000000 5.696650 4.301477 4.881607 7.939153 6.681942 2.544546 1.422719 3.816381 2.447844 3.047247 5.025937 5.301578 0.000000 7.065462 1.437028 1.244116 6.205376 6.183155 2.918195 2.546871 2.485948 1.480718 4.335912 3.720140 4.919874 3.825307 0.000000 1.970088 4.182082 6.312680 4.431081 2.457749 2.451011 3.821084 2.779125 4.941612 1.397010 2.437958 1.431186 4.442897 5.133713 0.000000 7.926917 3.765585 2.884427 8.436458 7.941139 3.804173 2.477639 4.263921 1.419714 5.026773 5.665723 6.550651 2.826233 2.477805 6.245770 0.000000 7.070118 5.136566 5.109735 9.181875 8.051462 3.824468 2.460052 4.950678 2.818601 4.451901 6.255515 6.657410 1.405716 4.298215 5.846443 2.439019 0.000000 8.083201 4.929228 4.288119 9.409432 8.613663 4.325813 2.858452 5.139115 2.449304 5.283824 6.532159 7.201451 2.454383 3.778444 6.629352 1.404418 1.419640 0.000000 4.498559 5.259533 7.461158 1.257569 1.395456 5.296713 6.730017 4.444824 7.289266 4.992877 3.042627 2.527563 7.792150 6.679637 3.792396 8.707944 9.118103 9.532401 0.000000 2.960778 4.643313 6.264702 6.448288 4.606762 2.185612 2.808436 3.423886 4.222151 1.092361 3.922449 3.450179 2.752324 5.022640 2.149534 5.218180 4.111062 5.180041 5.923563 0.000000 5.134376 2.572664 4.712526 2.209655 2.734266 3.466669 4.663021 2.171120 4.848487 3.921597 1.091290 2.178086 5.966819 4.009667 3.435701 6.231982 7.121543 7.242547 2.755165 5.013710 0.000000 5.020149 4.966467 5.853289 8.037212 6.492913 2.793951 2.188170 4.201949 3.447700 2.744919 5.212796 5.190860 1.094254 4.726892 4.096883 3.920247 2.159110 3.437335 7.718423 2.087002 6.241768 0.000000 8.865481 4.066094 2.534696 8.834762 8.603697 4.655820 3.454391 4.858568 2.163125 5.962678 6.219484 7.250192 3.920369 2.639352 7.104731 1.094549 3.444194 2.186422 9.242400 6.244827 6.630286 5.014518 0.000000 7.491034 6.207048 6.184230 10.101844 8.814547 4.708339 3.447854 5.929844 3.913980 5.109129 7.182930 7.450107 2.166985 5.393512 6.498779 3.430965 1.095381 2.182063 9.952584 4.561410 8.096811 2.475729 4.353557 0.000000 9.125246 5.898485 4.953609 10.462567 9.707285 5.420311 3.952954 6.204271 3.443458 6.357894 7.603392 8.295174 3.444239 4.650398 7.713440 2.173221 2.185649 1.094522 10.614523 6.195212 8.281268 4.335675 2.530370 2.514945 0.000000 2.548416 5.718757 8.006764 3.234918 1.026492 4.802318 6.257349 4.510660 7.180561 3.973088 3.366648 2.071613 7.010381 6.988868 2.579235 8.564989 8.409295 9.110354 2.065812 4.645475 3.743465 6.663973 9.304193 9.077961 10.203211 0.000000 4.796366 6.370907 8.573473 2.083068 2.072876 6.280765 7.734430 5.518521 8.361494 5.820560 4.125731 3.426054 8.727376 7.788141 4.517121 9.781201 10.080988 10.562708 1.113067 6.665445 3.864721 8.565389 10.339727 10.871853 11.650439 2.250357 0.000000 C14H8BrNO3 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 0 310.0586999999998 AuxInfo=1/0/N:17,18,13,16,10,11,19,7,9,6,15,12,8,14,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s2s6;s7;s6;s8;s5s11;s7;s2s3s9;s1s10s12;s9;s13;s16s17;s4s5;s10;s11;s13;s16;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4647955 0.1802823 0.1298981 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= 8385 NPrTT= 43479 LenC2= 7473 LenP2D= 24943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 2.57D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -830.773471285481 -829.935673747251 0.837797538230 -830.545586090843 -0.609912343592 -830.994768349725 -0.449182258883 -831.050203614611 -0.055435264886 -831.086616922543 -0.036413307932 -831.092588677068 -0.005971754525 -831.093632576025 -0.001043898957 -831.093822984994 -0.000190408969 -831.093882527633 -0.000059542639 -831.093886551001 -0.000004023368 -831.093887982486 -0.000001431485 -831.093888072751 -0.000000090266 -831.093888093771 -0.000000021020 -831.093888095003 -0.000000001231 -831.093888095114 -0.000000000111 -831.093888095113 0.000000000001 -831.093888095 17 8.183635554337e+02 -4.450864538333e+03 1.542359972273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387479. IVT= 149971 IEndB= 149971 NGot= 402653184 MDV= 170765058 LenX= 170765058 LenY= 170721768 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236245860. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 9.25D+02 2.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 1.69D+02 1.85D+00. 81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 1.38D+00 2.02D-01. 81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 2.01D-03 5.41D-03. 77 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 5.19D-07 7.42D-05. 20 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 5.28D-11 6.77D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 6.05D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 423 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.591 -17.542 222.536 0.008 0.014 66.365 614.216 -1.670 503.350 0.014 0.035 98.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.400S 2018-02-24T06:36:30.000+01:00 -18.83103 -18.76831 -18.76816 -14.07237 -10.04377 -10.02518 -9.99910 -9.99728 -9.99018 -9.95854 -9.95385 -9.94930 -9.94900 -9.93903 -9.93656 -9.93434 -9.93327 -9.93197 -1.02717 -0.97777 -0.95828 -0.89793 -0.82758 -0.81135 -0.78071 -0.74313 -0.72061 -0.70406 -0.69683 -0.63389 -0.61620 -0.60231 -0.58057 -0.56028 -0.54311 -0.51844 -0.49903 -0.47247 -0.46523 -0.45047 -0.43707 -0.42968 -0.42379 -0.41998 -0.40871 -0.40735 -0.39116 -0.38067 -0.37374 -0.36807 -0.36559 -0.35839 -0.35639 -0.33256 -0.33055 -0.31121 -0.30418 -0.29143 -0.29105 -0.26063 -0.25640 -0.24186 -0.23614 -0.23071 -0.21527 -0.10731 -0.09423 -0.07800 -0.06951 -0.05696 -0.01959 -0.00586 0.00980 0.03381 0.03518 0.05432 0.05789 0.06386 0.08303 0.09601 0.11114 0.11369 0.12124 0.12453 0.13139 0.13939 0.16238 0.16639 0.17841 0.18352 0.18820 0.20087 0.20454 0.21393 0.22749 0.22947 0.23552 0.24202 0.24541 0.25762 0.26797 0.26895 0.27374 0.27753 0.28862 0.29909 0.30785 0.30919 0.31280 0.31819 0.32995 0.33925 0.34394 0.34933 0.35490 0.35808 0.36234 0.36396 0.37021 0.37427 0.38152 0.39174 0.39407 0.40300 0.41559 0.41852 0.42718 0.43967 0.44754 0.45082 0.45945 0.47390 0.48911 0.49595 0.51092 0.51349 0.52022 0.53129 0.54198 0.54781 0.57053 0.57190 0.59200 0.60162 0.62104 0.63598 0.64352 0.65075 0.68078 0.69395 0.70970 0.71891 0.74639 0.76872 0.80402 0.81702 0.83460 0.83989 0.84929 0.85032 0.87733 0.88549 0.89845 0.93560 0.95071 0.96846 0.97816 0.99180 1.01093 1.01861 1.03340 1.07558 1.10341 1.11148 1.12402 1.14476 1.16299 1.19990 1.22886 1.24355 1.25506 1.34697 1.41144 1.42249 1.47622 1.62287 1.68213 1.74641 8.10710 22.21964 22.38557 22.42035 22.46855 22.52888 22.54656 22.56442 22.59518 22.63778 22.66862 22.70751 22.71755 22.74905 22.78099 31.46124 41.48911 41.51543 41.54831 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 Br O O O N C C C C C C C C C C C C C C H H H H H H H H 0.028228 -0.242971 -0.191662 -0.233338 -0.411816 0.310759 0.321579 0.195245 0.065675 -0.327346 -0.504430 0.706710 -0.360925 0.060066 -0.608552 -0.348936 -0.231502 -0.234152 -0.058971 0.243985 0.346654 0.227708 0.278741 0.236403 0.242265 0.310680 0.179903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O N C C C C C C C C C C C C C C 0.028228 -0.242971 -0.191662 -0.233338 -0.101136 0.310759 0.321579 0.195245 0.065675 -0.083361 -0.157777 0.706710 -0.133216 0.060066 -0.608552 -0.070195 0.004901 0.008113 0.120932 0.00000 -6.56475228e-01 -2.81132364e+00 -1.65118904e-04 3.28591143e+02 -1.75419315e+01 2.22536360e+02 7.82285985e-03 1.43650989e-02 6.63649080e+01 -0.0006 -0.0002 0.0008 3.1839 5.0019 9.1069 36.1307 60.0570 85.6984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0550 60.0478 85.6959 114.0947 118.5324 134.4809 144.7602 189.6578 214.9228 234.3763 251.2014 302.4160 325.6685 349.4813 396.9749 429.1626 434.3814 451.8351 454.9826 491.4167 526.6138 569.2526 614.0225 658.1198 659.2683 669.1150 689.9139 698.9635 717.7851 735.2692 770.1652 785.5605 802.2077 830.5594 873.9898 890.9068 931.0866 936.8175 954.0257 979.8596 980.2303 1003.6970 1007.0270 1051.1659 1095.6096 1108.2396 1163.3905 1181.0209 1209.5926 1227.3496 1251.6324 1274.9843 1317.4045 1360.2862 1385.6809 1390.1025 1413.3546 1444.6031 1446.0686 1489.9657 1513.8819 1557.1338 1582.4769 1612.9803 1615.6677 1641.1334 1673.1294 2950.5883 3137.1641 3150.9219 3161.1176 3173.9808 3175.8713 3192.7147 3466.8562 9.1116 7.9126 5.2833 9.2788 5.6723 10.5764 5.7430 4.5833 9.9294 15.4667 4.5331 8.8667 4.6718 7.7537 4.4310 3.9381 7.7017 7.8290 3.0819 9.1792 3.9211 7.8506 6.9827 4.1365 7.2840 3.2787 6.6432 1.5918 7.4849 2.6331 3.5704 1.5047 7.7328 7.2284 1.6252 1.4276 1.4718 7.2020 1.5582 4.9174 1.3812 7.4190 1.3466 2.1050 2.4206 2.3284 2.9291 1.0897 1.9341 4.0564 1.3000 1.8583 2.4257 2.2530 8.1625 1.6339 6.1279 2.7813 2.5888 2.4308 4.3628 4.3317 7.2725 7.1229 6.6274 5.0041 12.2679 1.0873 1.0860 1.0895 1.0951 1.0950 1.0965 1.0933 1.0770 0.0070 0.0168 0.0229 0.0712 0.0470 0.1127 0.0709 0.0971 0.2702 0.5006 0.1685 0.4778 0.2919 0.5580 0.4114 0.4274 0.8562 0.9417 0.3759 1.3060 0.6407 1.4989 1.5511 1.0556 1.8653 0.8649 1.8630 0.4582 2.2721 0.8387 1.2478 0.5471 2.9320 2.9379 0.7314 0.6676 0.7518 3.7240 0.8356 2.7817 0.7819 4.4035 0.8046 1.3704 1.7119 1.6849 2.3358 0.8955 1.6673 3.6002 1.1999 1.7798 2.4804 2.4562 9.2342 1.8603 7.2122 3.4198 3.1896 3.1795 5.8912 6.1882 10.7302 10.9185 10.1929 7.9408 20.2339 5.5771 6.2973 6.3733 6.4474 6.4996 6.5162 6.5662 7.6266 0.6959 0.7429 13.8220 1.0021 0.6143 5.5277 0.0012 6.5293 3.0769 0.3894 1.5404 11.3914 12.7427 1.6848 2.3952 0.0315 3.4015 2.0340 8.9354 2.1188 3.3003 9.9169 3.2947 21.3654 14.0609 2.2534 2.9025 82.1084 2.7263 2.5182 20.5139 57.6885 40.5828 8.2502 8.1778 0.3296 41.5188 135.1290 7.4614 85.5508 2.1642 11.9767 0.2459 0.2805 33.0230 44.5849 133.9197 3.0682 6.1689 23.9124 23.4527 1.8358 80.5407 71.3829 20.0286 68.5142 39.0573 72.6639 70.9923 245.7326 162.9831 138.0283 14.8929 212.9060 29.7663 156.9146 394.4074 123.4266 3.4497 8.2941 8.2264 6.8697 16.0987 20.3916 55.9492 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 0.36 0.00 0.00 -0.35 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.30 0.00 0.00 -0.20 0.00 0.00 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