Gaussian 09 GINC-KIMIK2031 CBGUSER 000249697 EM64L-G09RevD.01 3-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 255.04150319999985 0 1 AuxInfo=1/0/N:15,14,13,11,9,10,12,7,6,5,8,4,3,1,2/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/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s4;s5;s6;s7;s8;s10s12;s9;s11s14;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25560.inp" -scrdir="/scratch/" chk=000249697.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 19 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 18.9984033 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 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 3 8 4 5 16 6 8 7 9 7 10 11 12 14 17 13 18 15 19 13 20 21 15 22 23 1.9775 1.3312 1.5035 1.5112 1.1115 1.4314 1.3858 1.4292 1.384 1.4723 1.3866 1.3864 1.4072 1.4078 1.0888 1.4081 1.0874 1.4072 1.0875 1.3932 1.0894 1.0911 1.3948 1.0898 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 2 2 4 5 5 14 6 6 13 7 7 15 8 8 13 10 10 12 9 9 15 11 11 14 3 3 3 3 3 3 4 4 4 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 4 5 16 5 16 16 6 8 8 7 9 9 7 10 10 6 11 11 4 12 12 14 17 17 13 18 18 15 19 19 13 20 20 12 21 21 15 22 22 14 23 23 111.2706 110.0401 105.7214 103.2657 113.2179 113.4425 110.3867 131.2538 118.3573 110.0322 129.1007 120.8668 107.9759 121.1122 130.9086 108.3357 120.5528 131.1103 119.825 118.6977 121.4763 118.249 121.1588 120.588 118.786 120.9195 120.2944 118.36 121.1407 120.4993 118.8964 120.3767 120.7266 121.3687 119.1613 119.4699 121.0004 119.1604 119.8389 120.9706 119.2281 119.8012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 16 16 1 1 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 2 2 4 4 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 2 12 2 12 6 11 6 11 14 17 14 17 5 11 5 11 13 18 13 18 15 19 15 19 13 20 13 20 15 22 15 22 12 21 12 21 14 23 14 23 10 21 10 21 11 23 11 23 -117.4081 63.1599 0.5996 -178.8324 123.685 -55.747 118.4875 -61.6817 -0.3768 179.454 -123.3131 56.5177 -0.6043 179.9887 178.9104 -0.4965 0.3228 179.9505 -179.0722 0.5555 0.0329 179.6765 -179.8142 -0.1705 -179.5539 1.1896 0.2609 -178.9956 0.3508 -179.2419 179.6789 0.0863 0.0385 -179.8932 -179.215 0.8533 -0.0006 179.9273 179.5504 -0.5217 179.4738 -0.7133 -0.158 179.6549 -0.1893 -179.9607 179.0715 -0.6998 0.3773 -179.7354 -179.6906 0.1968 0.0724 179.951 -179.8559 0.0227 -0.3226 179.7904 179.8651 -0.0219 0.0228 -179.8552 179.7926 -0.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5245 LenP2D= 18393. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.23D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00644 0.01338 0.01522 0.01572 0.01700 0.01814 0.02044 0.02047 0.02083 0.02084 0.02086 0.02093 0.02133 0.02144 0.02168 0.02180 0.02184 0.02232 0.03559 0.07583 0.09649 0.13702 0.14157 0.15801 0.15998 0.15999 0.16000 0.16001 0.16028 0.16223 0.21965 0.22067 0.22666 0.22994 0.23999 0.24561 0.24992 0.25011 0.25606 0.30334 0.31004 0.32534 0.34561 0.34711 0.34846 0.34905 0.34940 0.35000 0.35112 0.35399 0.35835 0.36453 0.39726 0.41626 0.42032 0.43553 0.45159 0.46045 0.46697 0.46990 0.47767 0.49096 0.53045 RFO step: Lambda=-9.77777269D-07. 1 2 0.00068187 0.00000050 0.00000279 0.00000275 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.93300 2.65966 2.84698 2.86095 2.07844 2.70212 2.64118 2.69837 2.65363 2.79572 2.66288 2.66318 2.66239 2.67814 2.06963 2.67782 2.06838 2.67587 2.07010 2.67383 2.06648 2.06914 2.67799 2.06971 2.07025 1.93549 1.92296 1.75961 1.80752 2.01542 2.02558 1.92437 2.28626 2.07235 1.91431 2.25790 2.11097 1.88253 2.10835 2.29191 1.89515 2.10157 2.28615 2.08556 2.07125 2.12637 2.07013 2.10780 2.10505 2.07370 2.11167 2.09779 2.07056 2.11329 2.09932 2.07027 2.09055 2.12235 2.11504 2.09137 2.07675 2.10460 2.09060 2.08798 2.10854 2.08899 2.08566 -2.02277 1.14121 0.03947 -3.07974 2.27325 -0.84595 2.03416 -1.11151 -0.03676 3.10075 -2.26422 0.87329 -0.02811 3.14005 3.09421 -0.02081 -0.00104 -3.14025 -3.11868 0.02529 0.02151 3.13889 -3.11640 0.00097 -3.13600 0.02699 0.00111 -3.11909 0.00396 -3.10997 3.11516 0.00124 0.00294 3.13716 -3.10498 0.02924 -0.00057 -3.13718 3.11061 -0.02600 3.13234 -0.00628 -0.01161 3.13295 -0.00359 -3.14019 3.11664 -0.01996 0.01117 -3.13814 -3.12311 0.01076 -0.00191 3.13983 3.13474 -0.00670 -0.00709 -3.14103 3.13147 -0.00246 0.00405 -3.13769 3.14066 -0.00109 0.00018 -0.00053 0.00006 0.00005 -0.00003 0.00001 0.00011 0.00005 0.00002 0.00001 0.00004 0.00006 0.00017 0.00015 0.00002 0.00013 0.00003 0.00013 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00010 0.00010 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00013 0.00005 -0.00018 0.00002 0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00011 -0.00009 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 -0.00135 -0.00005 -0.00003 0.00000 0.00034 0.00009 0.00033 -0.00014 0.00011 -0.00029 -0.00022 0.00037 0.00023 0.00002 0.00025 0.00003 0.00028 0.00003 -0.00023 0.00002 0.00002 -0.00022 0.00003 0.00001 -0.00077 -0.00055 0.00071 0.00018 0.00028 -0.00001 -0.00009 0.00001 0.00010 -0.00010 0.00010 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00004 0.00005 0.00020 0.00017 -0.00037 -0.00001 0.00014 -0.00014 -0.00003 0.00008 -0.00005 0.00005 0.00002 -0.00007 0.00028 -0.00004 -0.00024 -0.00005 -0.00018 0.00023 0.00003 -0.00013 0.00010 -0.00003 -0.00010 0.00013 0.00132 0.00062 0.00042 -0.00029 0.00079 0.00008 -0.00146 -0.00129 -0.00040 -0.00023 -0.00096 -0.00079 -0.00028 -0.00042 0.00033 0.00019 0.00040 0.00063 -0.00036 -0.00012 0.00024 0.00039 0.00009 0.00023 -0.00048 -0.00050 -0.00030 -0.00031 0.00002 -0.00014 0.00018 0.00003 -0.00014 0.00003 -0.00032 -0.00015 -0.00001 -0.00013 0.00016 0.00005 0.00024 0.00035 0.00001 0.00012 0.00015 0.00012 0.00017 0.00014 0.00002 -0.00011 -0.00015 -0.00029 -0.00014 -0.00013 -0.00002 -0.00001 0.00004 0.00018 -0.00007 0.00007 0.00007 0.00006 0.00010 0.00009 0.00137 -0.00024 0.00002 0.00002 -0.00013 -0.00018 0.00011 -0.00007 0.00005 -0.00006 0.00017 0.00017 0.00011 0.00015 0.00001 0.00010 0.00002 0.00007 0.00004 0.00001 0.00008 0.00000 0.00007 0.00002 0.00004 -0.00022 0.00004 -0.00086 -0.00005 0.00055 0.00051 0.00002 -0.00037 0.00034 0.00001 0.00004 -0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00037 0.00009 -0.00046 0.00009 0.00008 -0.00016 -0.00014 0.00020 -0.00006 0.00004 0.00015 -0.00019 0.00028 -0.00041 0.00013 -0.00002 0.00001 0.00001 -0.00005 -0.00007 0.00012 -0.00005 -0.00007 0.00012 -0.00009 0.00010 -0.00017 0.00002 0.00081 0.00101 -0.00004 -0.00051 0.00022 -0.00024 -0.00080 -0.00126 0.00007 -0.00003 -0.00011 -0.00021 0.00037 -0.00036 0.00058 -0.00014 -0.00019 -0.00027 0.00023 0.00015 0.00071 0.00016 0.00020 -0.00035 0.00007 0.00016 0.00018 0.00028 0.00038 0.00013 0.00026 0.00001 -0.00029 0.00015 -0.00039 0.00005 -0.00043 -0.00058 0.00029 0.00013 -0.00041 -0.00039 0.00014 0.00016 -0.00023 0.00005 0.00002 0.00031 0.00008 0.00030 -0.00035 -0.00013 -0.00010 -0.00038 0.00006 -0.00022 0.00027 0.00005 0.00025 0.00003 0.00180 -0.00159 -0.00004 -0.00001 -0.00013 0.00016 0.00019 0.00026 -0.00008 0.00005 -0.00012 -0.00006 0.00048 0.00038 0.00004 0.00036 0.00005 0.00036 0.00007 -0.00021 0.00011 0.00002 -0.00015 0.00005 0.00004 -0.00099 -0.00051 -0.00017 0.00014 0.00084 0.00052 -0.00007 -0.00036 0.00044 -0.00009 0.00015 -0.00006 0.00003 0.00006 -0.00008 -0.00002 -0.00002 0.00004 0.00057 0.00026 -0.00083 0.00008 0.00022 -0.00029 -0.00016 0.00027 -0.00011 0.00009 0.00016 -0.00026 0.00057 -0.00045 -0.00011 -0.00007 -0.00017 0.00025 -0.00002 -0.00020 0.00022 -0.00008 -0.00017 0.00025 0.00123 0.00072 0.00025 -0.00027 0.00160 0.00109 -0.00150 -0.00180 -0.00018 -0.00048 -0.00175 -0.00204 -0.00021 -0.00045 0.00022 -0.00002 0.00077 0.00028 0.00023 -0.00026 0.00006 0.00012 0.00032 0.00038 0.00022 -0.00034 -0.00010 -0.00066 0.00009 0.00003 0.00037 0.00030 0.00024 0.00016 -0.00006 -0.00014 -0.00030 0.00002 -0.00023 0.00009 -0.00019 -0.00023 0.00030 0.00025 -0.00026 -0.00027 0.00031 0.00030 -0.00021 -0.00006 -0.00013 0.00002 -0.00006 0.00017 -0.00037 -0.00014 -0.00005 -0.00020 0.00000 -0.00015 0.00034 0.00011 0.00035 0.00012 3.93480 2.65807 2.84694 2.86094 2.07831 2.70228 2.64137 2.69864 2.65355 2.79577 2.66276 2.66313 2.66287 2.67852 2.06967 2.67818 2.06844 2.67622 2.07017 2.67362 2.06659 2.06916 2.67785 2.06976 2.07030 1.93450 1.92245 1.75945 1.80766 2.01626 2.02609 1.92430 2.28591 2.07278 1.91421 2.25805 2.11091 1.88256 2.10842 2.29183 1.89513 2.10155 2.28619 2.08613 2.07151 2.12555 2.07021 2.10803 2.10476 2.07354 2.11194 2.09768 2.07065 2.11346 2.09906 2.07084 2.09010 2.12224 2.11497 2.09119 2.07700 2.10458 2.09039 2.08820 2.10846 2.08882 2.08591 -2.02154 1.14193 0.03972 -3.08001 2.27485 -0.84487 2.03266 -1.11331 -0.03694 3.10028 -2.26597 0.87125 -0.02833 3.13960 3.09443 -0.02083 -0.00027 -3.13997 -3.11845 0.02503 0.02157 3.13901 -3.11608 0.00136 -3.13578 0.02665 0.00101 -3.11975 0.00405 -3.10994 3.11553 0.00154 0.00318 3.13732 -3.10504 0.02911 -0.00087 -3.13716 3.11038 -0.02591 3.13215 -0.00651 -0.01131 3.13320 -0.00385 -3.14045 3.11695 -0.01965 0.01096 -3.13820 -3.12325 0.01077 -0.00197 3.14001 3.13437 -0.00684 -0.00714 -3.14123 3.13147 -0.00262 0.00439 -3.13758 3.14101 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000535 0.000065 0.004511 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.892019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 3 8 4 5 16 6 8 7 9 7 10 11 12 14 17 13 18 15 19 13 20 21 15 22 23 2.0813 1.4074 1.5066 1.5139 1.0999 1.4299 1.3977 1.4279 1.4042 1.4794 1.4091 1.4093 1.4089 1.4172 1.0952 1.417 1.0945 1.416 1.0954 1.4149 1.0935 1.0949 1.4171 1.0952 1.0955 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 2 2 4 5 5 14 6 6 13 7 7 15 8 8 13 10 10 12 9 9 15 11 11 14 3 3 3 3 3 3 4 4 4 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 4 5 16 5 16 16 6 8 8 7 9 9 7 10 10 6 11 11 4 12 12 14 17 17 13 18 18 15 19 19 13 20 20 12 21 21 15 22 22 14 23 23 110.8953 110.1772 100.8183 103.5633 115.4752 116.0571 110.2584 130.9932 118.7367 109.6816 129.3684 120.9496 107.8613 120.7998 131.3169 108.584 120.4111 130.9867 119.4936 118.6741 121.8322 118.6098 120.7683 120.6104 118.8144 120.9896 120.1947 118.6342 121.0828 120.2823 118.618 119.7799 121.6019 121.1829 119.8264 118.9892 120.5847 119.7824 119.6323 120.8102 119.6902 119.4997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 1 1 5 5 16 16 1 1 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 2 2 4 4 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 2 12 2 12 6 11 6 11 14 17 14 17 5 11 5 11 13 18 13 18 15 19 15 19 13 20 13 20 15 22 15 22 12 21 12 21 14 23 14 23 10 21 10 21 11 23 11 -115.8962 65.3863 2.2614 -176.456 130.2479 -48.4696 116.5489 -63.6848 -2.106 177.6602 -129.7305 50.0357 -1.6108 179.9116 177.2852 -1.1924 -0.0595 -179.923 -178.6872 1.4492 1.2325 179.8449 -178.5567 0.0557 -179.6797 1.5462 0.0636 -178.7105 0.2268 -178.1879 178.4856 0.0709 0.1682 179.7462 -177.9023 1.6756 -0.0329 -179.7474 178.2246 -1.4899 179.4699 -0.3597 -0.6654 179.5049 -0.2057 -179.9195 178.5704 -1.1434 0.6401 -179.8022 -178.9412 0.6164 -0.1094 179.8992 179.6074 -0.384 -0.4063 -179.9675 179.4201 -0.1412 0.2322 -179.7764 179.9464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.04150319999985 AuxInfo=1/0/N:15,14,13,11,9,10,12,7,6,5,8,4,3,1,2/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/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s4;s5;s6;s7;s8;s10s12;s9;s11s14;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.491399 0.000000 1.977536 3.039398 0.000000 2.885900 2.351063 1.503509 0.000000 2.871012 4.434701 1.511241 2.363719 0.000000 3.855989 3.642812 2.410167 1.431415 2.352524 0.000000 3.848155 4.696375 2.409617 2.348944 1.429218 1.472331 0.000000 3.546010 1.331157 2.632283 1.385831 3.735462 2.419476 3.651826 0.000000 3.476545 5.651638 2.614872 3.726460 1.384004 3.668488 2.446994 5.077954 0.000000 5.032982 4.137342 3.725505 2.454129 3.713576 1.386597 2.600811 2.806323 4.979650 0.000000 5.018222 6.061882 3.723239 3.711241 2.445227 2.602690 1.386371 4.959592 2.844019 3.291904 0.000000 4.811645 2.356112 3.887907 2.436669 4.732807 2.801141 4.253636 1.407222 6.115397 2.442542 5.373772 0.000000 5.413914 3.618816 4.291235 2.804304 4.705632 2.405370 3.831585 2.411624 6.057327 1.408106 4.677685 1.393169 0.000000 4.739655 6.830255 3.852651 4.697871 2.396219 4.233940 2.783626 6.083368 1.407831 5.357323 2.438392 6.936280 6.614911 0.000000 5.374674 7.000692 4.276572 4.692053 2.781352 3.827448 2.399125 6.035349 2.439265 4.674980 1.407242 6.628268 6.041064 1.394761 0.000000 2.517394 3.091381 1.111510 2.194001 2.203592 3.212372 3.211738 3.014106 2.995496 4.458314 4.455226 4.331297 4.895413 4.299175 4.880377 0.000000 3.369362 5.871456 2.910553 4.273876 2.158766 4.509852 3.441571 5.531644 1.088784 5.871270 3.932708 6.710246 6.834780 2.174265 3.425240 3.026820 0.000000 5.879546 5.224668 4.566526 3.444963 4.245310 2.157458 2.915099 3.893704 5.360350 1.087409 3.129515 3.423827 2.170257 5.459966 4.530335 5.323406 6.348521 0.000000 5.874528 6.554383 4.568450 4.250513 3.439439 2.922322 2.159666 5.338977 3.931521 3.135251 1.087531 5.476386 4.535838 3.422794 2.171753 5.323348 5.020178 2.621363 0.000000 5.533933 2.607336 4.794225 3.419598 5.762361 3.890570 5.341078 2.172011 7.138463 3.430993 6.458337 1.089430 2.163042 8.006048 7.717653 5.128032 7.673513 4.324402 6.524178 0.000000 6.457988 4.502562 5.380728 3.895395 5.731356 3.391066 4.744951 3.401879 7.059348 2.161143 5.414242 2.151068 1.091103 7.515065 6.812732 5.972701 7.877171 2.488345 5.082458 2.486627 0.000000 5.455068 7.783927 4.760206 5.728255 3.382415 5.322010 3.873354 7.109871 2.159797 6.441814 3.422352 8.007474 7.704682 1.089778 2.155353 5.097151 2.492940 6.506692 4.317949 9.071290 8.601058 0.000000 6.416814 8.048537 5.364990 5.719772 3.870846 4.743467 3.385409 7.036797 3.422691 5.415942 2.159818 7.529658 6.815920 2.154766 1.089555 5.954743 4.319873 5.082637 2.491249 8.615743 7.489782 2.478495 0.000000 0.5822621 0.4640895 0.2748162 -9.92555 -9.92444 -9.92309 -9.91968 -9.91594 -9.91576 -9.91560 -9.91554 -9.91435 -1.14859 -0.83739 -0.79118 -0.76823 -0.73051 -0.70291 -0.69189 -0.67007 -0.62973 -0.59453 -0.55714 -0.54128 -0.53926 -0.49459 -0.46448 -0.46183 -0.44876 -0.43029 -0.41929 -0.41090 -0.40304 -0.39394 -0.38948 -0.37726 -0.35769 -0.34325 -0.33594 -0.32667 -0.32346 -0.31810 -0.30739 -0.26907 -0.25210 -0.24296 -0.23400 -0.22846 -0.21132 -0.08980 -0.06806 -0.03855 -0.01491 -0.00739 0.04279 0.04736 0.05810 0.07327 0.08786 0.09730 0.10210 0.12322 0.12581 0.12803 0.13282 0.13782 0.15762 0.16460 0.16652 0.18739 0.20306 0.20683 0.21509 0.22666 0.23543 0.25572 0.25851 0.26271 0.27917 0.28211 0.29354 0.30792 0.31153 0.32067 0.32799 0.33389 0.33738 0.34372 0.35759 0.36120 0.36694 0.37101 0.38001 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0.54581 -0.06060 1.49182 -0.44294 0.69461 -0.22220 1.07790 -0.01260 -0.02415 0.16290 0.13311 -0.03940 -0.05762 0.35127 0.30528 -0.36772 0.55407 0.25368 -1.04571 0.95243 2.68852 0.37940 -1.44175 -0.23920 0.61931 -0.77772 -0.77768 -0.73203 0.27583 0.90902 -0.79724 0.27456 -0.53079 -0.23314 0.30225 -0.24064 -0.66487 0.03803 -0.39968 0.82323 0.71831 0.80759 0.15609 1.73940 -2.03422 0.01093 1.05444 -1.20847 0.86286 -1.04584 2.18650 -0.36376 -1.32770 0.58123 2.59297 0.04845 0.20479 -0.07240 0.00147 -0.06586 0.00318 -0.08139 0.09115 -0.02636 0.05620 -0.07679 -0.05293 0.02427 0.00609 0.04584 0.00814 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21481 0.77419 1.36913 1.15937 1.12463 0.55292 0.36405 0.33358 0.02969 0.02444 0.02288 1.13091 0.86136 1.02418 0.90656 1.36906 1.19744 1.38205 0.44721 0.35064 0.48528 1.17438 0.81394 0.70684 0.93255 0.89742 0.84955 0.84992 0.20960 0.12545 0.25578 1.17427 0.81377 0.74864 0.38582 0.91388 0.89633 0.82041 -0.03786 -0.07191 0.23023 1.17435 0.81372 0.75548 0.37477 0.91606 0.89960 0.78890 -0.12644 -0.15897 0.19251 1.17435 0.81369 0.75804 0.43220 0.91444 0.92453 0.77552 -0.08860 -0.17407 0.19975 1.17433 0.81370 0.75621 0.43217 0.91831 0.92112 0.78339 -0.06401 -0.11039 0.20119 1.17439 0.81379 0.78067 0.28853 0.93106 0.76987 0.84037 -0.01376 0.01680 0.16679 1.17434 0.81399 0.75186 0.55824 0.92589 0.94950 0.76190 0.03292 0.19625 0.22657 1.17430 0.81403 0.74758 0.54499 0.92185 0.94012 0.78507 0.11444 0.16310 0.23663 1.17432 0.81401 0.75053 0.54110 0.92335 0.94475 0.77101 0.04905 0.18991 0.23649 1.17431 0.81413 0.75040 0.53850 0.94598 0.90573 0.79568 0.17245 0.05855 0.25114 1.17440 0.81410 0.75766 0.50608 0.92689 0.93215 0.75504 -0.00529 0.08037 0.23144 1.17438 0.81413 0.75657 0.51309 0.94172 0.91633 0.76177 0.13908 -0.01761 0.23558 1.17439 0.81411 0.75671 0.51445 0.93194 0.92696 0.75828 0.07967 0.04201 0.23391 0.50197 0.17185 0.51727 0.22320 0.51859 0.23136 0.51922 0.23321 0.51153 0.23125 0.51708 0.24888 0.51804 0.24745 0.51833 0.24779 -1.1889 -2.9328 0.9642 3.3083 -83.7783 -91.0322 -98.6644 -5.7537 -0.9268 4.5308 7.3800 0.1261 -7.5061 -5.7537 -0.9268 4.5308 -12.3458 -106.1675 31.2744 -9.5888 -46.4630 7.7300 6.5663 -15.7946 8.8321 -3.2964 -2373.4608 -1560.6554 -246.4698 -55.4005 -3.7880 -14.5174 94.2620 13.6477 72.4531 -678.4904 -537.5335 -303.8562 39.1659 -6.6047 11.6258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.04150319999985 AuxInfo=1/0/N:15,14,13,11,9,10,12,7,6,5,8,4,3,1,2/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/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s4;s5;s6;s7;s8;s10s12;s9;s11s14;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585606 0.000000 2.081256 3.080077 0.000000 2.972874 2.423056 1.506556 0.000000 2.966028 4.490283 1.513948 2.373089 0.000000 3.922723 3.723081 2.409595 1.429900 2.360965 0.000000 3.915457 4.767697 2.405648 2.351808 1.427919 1.479432 0.000000 3.634056 1.407431 2.643030 1.397651 3.754687 2.433053 3.669257 0.000000 3.586749 5.714973 2.638356 3.755927 1.404241 3.696751 2.464400 5.115811 0.000000 5.108727 4.230905 3.745594 2.468547 3.744759 1.409136 2.631946 2.823560 5.030056 0.000000 5.099464 6.157341 3.742080 3.735922 2.462192 2.628653 1.409297 4.998230 2.863507 3.334115 0.000000 4.886916 2.422535 3.903669 2.452653 4.762320 2.828954 4.286496 1.408874 6.164055 2.467046 5.427404 0.000000 5.492631 3.709854 4.315097 2.824311 4.740704 2.432792 3.866717 2.428284 6.112107 1.417040 4.727415 1.414931 0.000000 4.845243 6.913197 3.884714 4.737706 2.426165 4.275316 2.817285 6.133414 1.417212 5.420026 2.463526 7.000138 6.682608 0.000000 5.472947 7.096810 4.308151 4.727872 2.810708 3.862508 2.429777 6.083294 2.461815 4.726399 1.416007 6.689568 6.099709 1.417134 0.000000 2.529948 3.067718 1.099865 2.214687 2.228142 3.260502 3.259241 3.016489 3.019309 4.527532 4.528027 4.354992 4.952862 4.349353 4.953679 0.000000 3.479263 5.916669 2.933930 4.302117 2.178271 4.537701 3.460254 5.565674 1.095201 5.921980 3.958553 6.753810 6.888186 2.188297 3.456018 3.022456 0.000000 5.957495 5.325273 4.593266 3.465564 4.283288 2.184479 2.954661 3.918007 5.416709 1.094541 3.175970 3.455577 2.183152 5.528749 4.585097 5.407266 6.406680 0.000000 5.952778 6.659926 4.591193 4.277324 3.461886 2.950718 2.186366 5.380152 3.958925 3.174967 1.095450 5.533402 4.584844 3.455136 2.183912 5.407217 5.053974 2.664754 0.000000 5.598907 2.642819 4.805252 3.434592 5.789620 3.922383 5.376576 2.170514 7.183801 3.464489 6.517498 1.093534 2.195321 8.069300 7.782414 5.134230 7.710766 4.367620 6.590287 0.000000 6.534554 4.587499 5.408965 3.919178 5.774541 3.427263 4.791765 3.417944 7.122993 2.179523 5.477138 2.168551 1.094940 7.594323 6.883775 6.035647 7.938448 2.512147 5.146586 2.518755 0.000000 5.570015 7.869465 4.802437 5.775581 3.420981 5.369059 3.912453 7.166670 2.179452 6.509423 3.450278 8.076903 7.777624 1.095241 2.177761 5.150004 2.518984 6.579709 4.352079 9.139488 8.685358 0.000000 6.515854 8.153601 5.402603 5.762372 3.906156 4.786867 3.424626 7.092070 3.448814 5.475132 2.177611 7.599929 6.882734 2.176564 1.095531 6.036683 4.354338 5.145615 2.511042 8.691037 7.570797 2.498117 0.000000 0.5581330 0.4507951 0.2678963 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= 165 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5241 LenP2D= 18316. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.39D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -612.462735886369 -612.508260526537 -0.045524640168 -612.613163446600 -0.104902920063 -612.629643779702 -0.016480333102 -612.641779246618 -0.012135466917 -612.642690852802 -0.000911606184 -612.642740329894 -0.000049477092 -612.642754805726 -0.000014475832 -612.642756125555 -0.000001319829 -612.642756290447 -0.000000164892 -612.642756306598 -0.000000016151 -612.642756309245 -0.000000002647 -612.642756309261 -0.000000000016 -612.642756309265 -0.000000000004 -612.642756309 14 6.013789523534e+02 -3.170794127709e+03 1.082990004327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.67744926e-01 -1.15386318e+00 3.79356184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 9 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002444899 0.018538061 -0.014943877 0.027284589 0.051721874 0.009449295 -0.000041839 -0.008092252 0.018625275 -0.007457420 -0.010912785 -0.001074630 0.009817207 -0.007873279 0.000963167 -0.007517012 0.014555954 0.002208830 0.012154898 0.013023454 0.001505123 -0.015232801 -0.038554832 -0.005489641 -0.005844106 0.006332326 0.002067300 0.002527857 -0.011120374 -0.002039898 -0.005756073 -0.009060636 -0.001582856 0.005681322 0.004879725 0.000274224 0.000217374 -0.013638669 -0.002425839 -0.009736080 0.010253998 0.001723953 -0.003698454 -0.012958717 -0.002078992 -0.000214332 -0.000208109 -0.006374796 -0.000839743 0.004256145 0.000389872 -0.001765333 -0.004630479 -0.000558289 0.000427902 -0.005350907 -0.000724242 0.002880228 0.002305138 0.000547716 0.002189490 -0.001946014 -0.000235878 -0.003951744 0.000689952 0.000149506 -0.003570831 -0.002209573 -0.000375325 0.051721874 0.010973402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.651753633907 -612.651841102764 -0.000087468858 -612.651840644100 0.000000458664 -612.651841638632 -0.000000994532 -612.651841721013 -0.000000082380 -612.651841738820 -0.000000017807 -612.651841739410 -0.000000000590 -612.651841739497 -0.000000000087 -612.651841739499 -0.000000000003 -612.651841739517 -0.000000000018 -612.651841740 10 6.007186012272e+02 -3.149454371604e+03 1.072709271805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.281880 -10.002707 -9.977356 -9.938278 -9.937528 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158 159 160 161 162 163 164 165 166 167 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21674 0.77110 1.36242 1.15490 1.11899 0.56381 0.39127 0.35589 0.03188 0.02497 0.02407 1.13099 0.86131 1.02675 0.91699 1.36052 1.17285 1.38144 0.46211 0.37725 0.49693 1.17447 0.81393 0.71466 0.90317 0.89172 0.84830 0.81859 0.21318 0.14139 0.26027 1.17429 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0.51492 0.23799 0.51550 0.24167 0.50882 0.23303 0.51457 0.25108 0.51510 0.25206 0.51532 0.25322 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 Br F C C C C C C C C C C C C C H H H H H H H H -0.016039 -0.187129 -0.779669 0.160315 0.353029 0.256912 0.184526 0.206168 -0.381809 -0.423534 -0.384741 -0.384785 -0.179907 -0.233870 -0.225316 0.332934 0.256205 0.247083 0.242821 0.258150 0.234347 0.232840 0.231469 0.00000 -5.78553186e-01 -1.39159240e+00 4.34694883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4705 -3.5371 1.1049 3.9867 -83.2747 -91.6951 -99.5707 -6.7933 -1.2096 5.1948 8.2388 -0.1816 -8.0572 -6.7933 -1.2096 5.1948 -17.6637 -111.9428 35.1666 -10.9439 -51.1512 9.7475 5.9046 -17.3414 11.2834 -4.2243 -2399.7546 -1605.3897 -276.4106 -69.4058 -8.5610 -23.2680 113.1313 12.8656 84.0421 -693.6921 -553.7741 -317.0175 43.2040 -8.3346 9.4917 0 -612.6518417 4.671E-9 1.563E-4 6.1253435,-0.1350265,-5.990317,-5.050623,-0.8992917,3.8621716 C01 [X(C13H8Br1F1)] -0.5785532 -1.3915924 0.4346949 @ 0.000029473 0.000114700 -0.000132607 -0.000214169 -0.000482382 -0.000087174 0.000021362 -0.000040413 0.000230053 -0.000045259 -0.000265992 -0.000072884 -0.000043202 0.000035175 -0.000011468 -0.000016621 0.000071275 0.000027437 0.000045837 -0.000024491 -0.000002919 0.000346700 0.000911941 0.000158561 0.000136470 0.000069827 -0.000008167 -0.000148386 -0.000033934 -0.000024716 0.000105230 -0.000021772 -0.000018100 -0.000136403 -0.000260747 -0.000049881 0.000204842 0.000029289 0.000021380 -0.000110635 -0.000107947 -0.000004354 -0.000127581 0.000046636 0.000005261 -0.000019066 0.000002648 -0.000039995 -0.000034001 0.000012010 0.000014110 0.000010444 -0.000032817 -0.000004928 -0.000020754 -0.000038557 0.000000084 0.000038713 0.000037967 0.000009794 -0.000006773 -0.000016720 -0.000008640 -0.000014391 0.000027705 0.000008464 -0.000001829 -0.000033403 -0.000009312 255.04150319999985 AuxInfo=1/0/N:15,14,13,11,9,10,12,7,6,5,8,4,3,1,2/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/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s4;s5;s6;s7;s8;s10s12;s9;s11s14;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249697 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H8BrF)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.04150319999985 0 1 AuxInfo=1/0/N:15,14,13,11,9,10,12,7,6,5,8,4,3,1,2/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/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s4;s5;s6;s7;s8;s10s12;s9;s11s14;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26000.inp" -scrdir="/scratch/" chk=000249697-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 000249697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 19 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 18.9984033 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 1 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 (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| 0.000858 0.000151 0.013315 0.003385 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.172358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.3746550697 167 387 167 51 51 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 23 23 23 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 0 255.04150319999985 AuxInfo=1/0/N:15,14,13,11,9,10,12,7,6,5,8,4,3,1,2/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/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s4;s5;s6;s7;s8;s10s12;s9;s11s14;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585607 0.000000 2.081256 3.080077 0.000000 2.972874 2.423056 1.506556 0.000000 2.966028 4.490284 1.513948 2.373089 0.000000 3.922723 3.723081 2.409595 1.429900 2.360965 0.000000 3.915457 4.767697 2.405648 2.351808 1.427919 1.479432 0.000000 3.634056 1.407430 2.643030 1.397652 3.754687 2.433053 3.669257 0.000000 3.586749 5.714973 2.638356 3.755927 1.404240 3.696751 2.464400 5.115810 0.000000 5.108727 4.230904 3.745594 2.468546 3.744759 1.409136 2.631946 2.823560 5.030056 0.000000 5.099464 6.157341 3.742080 3.735922 2.462192 2.628653 1.409297 4.998230 2.863506 3.334116 0.000000 4.886916 2.422535 3.903669 2.452653 4.762321 2.828954 4.286497 1.408874 6.164054 2.467046 5.427404 0.000000 5.492631 3.709854 4.315096 2.824311 4.740704 2.432791 3.866717 2.428284 6.112107 1.417039 4.727415 1.414931 0.000000 4.845243 6.913197 3.884714 4.737705 2.426165 4.275316 2.817285 6.133414 1.417212 5.420026 2.463526 7.000138 6.682607 0.000000 5.472948 7.096811 4.308152 4.727873 2.810708 3.862508 2.429778 6.083295 2.461815 4.726400 1.416007 6.689568 6.099709 1.417134 0.000000 2.529949 3.067719 1.099866 2.214688 2.228142 3.260503 3.259242 3.016490 3.019309 4.527533 4.528027 4.354993 4.952862 4.349353 4.953680 0.000000 3.479264 5.916669 2.933930 4.302117 2.178272 4.537701 3.460255 5.565674 1.095202 5.921980 3.958553 6.753811 6.888186 2.188297 3.456019 3.022455 0.000000 5.957495 5.325273 4.593266 3.465564 4.283288 2.184479 2.954661 3.918008 5.416709 1.094542 3.175970 3.455578 2.183152 5.528749 4.585098 5.407266 6.406681 0.000000 5.952778 6.659926 4.591193 4.277323 3.461886 2.950718 2.186366 5.380152 3.958925 3.174967 1.095450 5.533402 4.584843 3.455136 2.183912 5.407217 5.053975 2.664753 0.000000 5.598907 2.642819 4.805251 3.434592 5.789620 3.922383 5.376576 2.170514 7.183800 3.464488 6.517498 1.093534 2.195321 8.069300 7.782414 5.134231 7.710767 4.367621 6.590287 0.000000 6.534554 4.587499 5.408965 3.919178 5.774541 3.427263 4.791765 3.417945 7.122992 2.179522 5.477138 2.168550 1.094940 7.594323 6.883775 6.035647 7.938449 2.512147 5.146585 2.518755 0.000000 5.570015 7.869465 4.802438 5.775581 3.420981 5.369060 3.912453 7.166671 2.179452 6.509423 3.450278 8.076904 7.777624 1.095242 2.177761 5.150004 2.518983 6.579709 4.352080 9.139488 8.685359 0.000000 6.515854 8.153601 5.402604 5.762372 3.906156 4.786867 3.424626 7.092070 3.448814 5.475132 2.177611 7.599930 6.882734 2.176564 1.095531 6.036683 4.354338 5.145615 2.511042 8.691037 7.570797 2.498118 0.000000 C13H8BrF 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 0 255.04150319999985 AuxInfo=1/0/N:15,14,13,11,9,10,12,7,6,5,8,4,3,1,2/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/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s2s4;s5;s6;s7;s8;s10s12;s9;s11s14;s3;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5581330 0.4507950 0.2678963 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= 5565 NPrTT= 28527 LenC2= 5241 LenP2D= 18316. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.39D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -612.488883225943 -612.522269735046 -0.033386509102 -612.621382863897 -0.099113128851 -612.635261339036 -0.013878475139 -612.650557094756 -0.015295755719 -612.651713959155 -0.001156864399 -612.651797397412 -0.000083438257 -612.651815188114 -0.000017790702 -612.651817786007 -0.000002597893 -612.651818006287 -0.000000220280 -612.651818025941 -0.000000019654 -612.651818028531 -0.000000002590 -612.651818028551 -0.000000000020 -612.651818028577 -0.000000000025 -612.651818029 14 6.007186110195e+02 -3.149454687779e+03 1.072709603661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 939524096 MDV= 841020152 LenX= 841020152 LenY= 840991822 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777246. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 8.22D-15 1.39D-09 XBig12= 5.82D+02 1.51D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.22D-15 1.39D-09 XBig12= 8.48D+01 1.77D+00. 69 vectors produced by pass 2 Test12= 8.22D-15 1.39D-09 XBig12= 7.94D-01 9.17D-02. 69 vectors produced by pass 3 Test12= 8.22D-15 1.39D-09 XBig12= 2.68D-04 1.56D-03. 59 vectors produced by pass 4 Test12= 8.22D-15 1.39D-09 XBig12= 7.57D-08 2.48D-05. 10 vectors produced by pass 5 Test12= 8.22D-15 1.39D-09 XBig12= 1.20D-11 3.28D-07. 2 vectors produced by pass 6 Test12= 8.22D-15 1.39D-09 XBig12= 2.25D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.852 -7.103 180.782 3.604 -13.461 78.600 427.958 -5.238 383.133 2.455 -47.270 140.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.100S Sat Feb 3 04:14:14 2018 -24.28188 -10.00270 -9.97735 -9.93828 -9.93753 -9.93174 -9.93162 -9.93147 -9.92809 -9.92514 -9.92328 -9.92283 -9.92259 -9.92118 -1.11049 -0.83581 -0.78931 -0.75850 -0.72615 -0.70112 -0.69167 -0.67048 -0.63209 -0.59443 -0.55569 -0.54227 -0.53680 -0.48957 -0.46353 -0.46059 -0.44402 -0.42514 -0.41248 -0.40980 -0.39731 -0.38977 -0.38903 -0.37557 -0.35573 -0.34256 -0.33407 -0.32698 -0.32472 -0.31930 -0.31093 -0.27059 -0.25006 -0.24058 -0.23570 -0.23104 -0.21411 -0.10603 -0.07499 -0.04529 -0.02270 -0.01520 0.03219 0.04440 0.05486 0.06330 0.08262 0.09189 0.09542 0.11723 0.11884 0.11991 0.12640 0.13131 0.15140 0.15722 0.16124 0.17880 0.19792 0.20144 0.20753 0.22964 0.23056 0.25083 0.25245 0.25923 0.27374 0.27878 0.29129 0.30520 0.30879 0.31653 0.32055 0.32873 0.33432 0.34080 0.35027 0.35571 0.35663 0.36547 0.37413 0.37600 0.37869 0.38775 0.39382 0.40070 0.41150 0.42030 0.42367 0.43122 0.43209 0.45308 0.45971 0.46479 0.48985 0.49787 0.50815 0.51306 0.52897 0.53832 0.56134 0.56574 0.58013 0.58467 0.59341 0.62288 0.63305 0.66420 0.68889 0.70768 0.74524 0.76548 0.79937 0.83496 0.90072 0.91338 0.91993 0.93066 0.94050 0.97378 0.98181 0.98873 0.99474 1.00025 1.02698 1.09986 1.13908 1.14493 1.16060 1.17966 1.19605 1.20935 1.23669 1.30602 1.32795 1.41279 1.45165 1.93719 6.50206 22.24410 22.42952 22.50688 22.53420 22.57194 22.59409 22.61150 22.63903 22.69015 22.69216 22.71220 22.76935 22.79201 52.98775 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 Br F C C C C C C C C C C C C C H H H H H H H H -0.015956 -0.187127 -0.779750 0.160250 0.353167 0.256890 0.184452 0.206234 -0.381947 -0.423476 -0.384711 -0.384800 -0.179937 -0.233831 -0.225346 0.332937 0.256241 0.247065 0.242838 0.258142 0.234354 0.232822 0.231490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br F C C C C C C C C C C C C C -0.015956 -0.187127 -0.446814 0.160250 0.353167 0.256890 0.184452 0.206234 -0.125706 -0.176412 -0.141873 -0.126659 0.054417 -0.001009 0.006144 0.00000 6.87271220e-01 1.39970736e+00 1.68160793e-01 2.18851518e+02 -7.10325457e+00 1.80781505e+02 3.60432802e+00 -1.34609001e+01 7.85998991e+01 -8.5861 -7.6038 -3.7598 -0.0008 -0.0007 -0.0003 54.1864 87.5624 94.0439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.1741 87.5571 94.0414 124.7101 174.2051 212.1947 255.4639 292.8333 313.5114 421.0423 438.5308 443.7113 486.7644 522.9976 558.9491 576.2749 599.2952 624.4636 630.6610 692.1934 737.1020 765.7080 773.2814 806.3176 819.7027 846.0630 882.3732 889.9518 894.7395 955.1802 972.5837 991.9379 1020.9441 1051.2058 1060.6518 1107.4954 1117.3068 1160.0095 1170.3771 1184.2704 1193.0459 1202.3024 1223.7248 1284.4800 1302.6158 1379.6627 1395.1413 1436.0879 1451.0044 1469.7315 1485.2321 1590.3494 1596.4329 1619.7835 1631.4210 3095.9803 3130.6230 3139.5289 3142.2887 3151.1374 3160.8910 3168.0088 3182.1549 8.3526 8.6463 7.2839 5.2983 6.0899 5.9622 5.6314 5.9073 6.2959 3.9229 4.4469 5.0600 6.8046 3.7783 6.2772 5.6485 4.2110 6.1828 4.2034 6.8131 1.8220 2.3156 1.7121 2.3513 3.9816 5.7220 1.6672 2.5872 1.8090 1.4198 1.3457 1.3387 2.2305 2.2681 3.0739 1.7342 1.1722 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