Gaussian 09 GINC-KIMIK2077 CBGUSER 000262959 EM64L-G09RevD.01 7-Mar-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 271.49609999999984 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,3,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s2s12s13;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5993.inp" -scrdir="/scratch/" chk=000262959.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 000262959 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 79 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 5 16 17 6 7 8 9 10 18 11 19 12 20 13 21 14 22 14 23 15 24 15 25 1.9117 1.7262 1.5065 1.5066 1.1117 1.1118 1.4036 1.4036 1.4042 1.4042 1.3975 1.0889 1.3975 1.0889 1.3968 1.0891 1.3968 1.0891 1.3967 1.091 1.3967 1.091 1.3967 1.0899 1.3967 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 16 3 3 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 1 1 10 2 2 12 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 5 16 17 16 17 17 6 7 7 8 9 9 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 14 23 23 15 24 24 15 25 25 10 11 11 12 13 13 110.6782 110.4307 110.4313 110.4538 110.4542 104.2224 120.1654 120.1649 119.6696 120.1051 120.1046 119.7902 120.3605 120.139 119.5 120.3604 120.1377 119.5014 120.3727 120.1011 119.5257 120.3726 120.1007 119.5262 119.0767 120.0811 120.8421 119.0769 120.0823 120.8408 118.7541 120.6835 120.5623 118.7542 120.6838 120.562 119.2727 119.272 121.4552 119.0224 119.0223 121.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 16 16 17 17 4 4 16 16 17 17 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 8 9 10 18 10 18 11 19 11 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 15 24 15 24 15 25 15 25 1 11 1 11 1 10 1 10 2 13 2 13 2 12 2 12 89.9404 -89.9472 -32.6877 147.4247 -147.4305 32.6819 89.9269 -89.9285 -147.4584 32.6862 -32.6888 147.4558 179.8573 -0.407 -0.2545 179.4812 -179.8571 0.4067 0.2547 -179.4814 179.8579 -0.3904 -0.2862 179.4655 -179.8577 0.3905 0.2865 -179.4654 0.0445 179.9997 -179.6929 0.2623 -0.0449 -179.9997 179.6929 -0.2619 0.0705 180.0 -179.6826 0.2468 -0.071 180.0 179.6823 -0.2467 -179.8288 0.1703 0.2164 -179.7845 179.829 -0.1701 -0.2165 179.7843 -179.8539 0.1503 0.2166 -179.7792 179.8541 -0.1501 -0.2168 179.779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 31955 LenC2= 5898 LenP2D= 19812. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 6.94D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00675 0.00679 0.01484 0.01492 0.02048 0.02059 0.02077 0.02077 0.02085 0.02096 0.02107 0.02111 0.02127 0.02128 0.02130 0.02132 0.02132 0.02132 0.02132 0.02138 0.04891 0.06640 0.10052 0.13323 0.14787 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.16034 0.16316 0.18354 0.22000 0.22000 0.22210 0.23148 0.23546 0.24429 0.24995 0.24996 0.25000 0.25000 0.27327 0.31699 0.32416 0.32428 0.32592 0.34695 0.34729 0.34827 0.34866 0.34916 0.34928 0.34938 0.35105 0.41637 0.41683 0.41725 0.41833 0.45198 0.45242 0.45577 0.45982 0.46151 0.46165 0.46214 0.50255 RFO step: Lambda=-1.88922270D-06. 1 2 3 0.00209773 0.00000214 0.00000000 0.00000131 0.00000018 0.00000018 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 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 3.71616 3.44746 2.89210 2.89215 2.08918 2.08925 2.67854 2.67857 2.67960 2.67953 2.67074 2.07249 2.67064 2.07246 2.66950 2.07230 2.66951 2.07233 2.66335 2.06686 2.66335 2.06684 2.66053 2.06742 2.66048 2.06737 1.97270 1.90477 1.90458 1.90468 1.90490 1.86940 2.10991 2.10967 2.06345 2.10953 2.10929 2.06420 2.11866 2.09075 2.07377 2.11874 2.09081 2.07363 2.11799 2.09097 2.07421 2.11791 2.09088 2.07439 2.07362 2.10520 2.10436 2.07357 2.10519 2.10442 2.07172 2.10973 2.10173 2.07183 2.10976 2.10159 2.08262 2.08224 2.11832 2.08038 2.08008 2.12271 1.56316 -1.55911 -0.55964 2.60128 -2.59709 0.56383 1.55440 -1.56760 -2.60594 0.55524 -0.56836 2.59282 -3.11811 0.02792 0.00466 -3.13249 3.11821 -0.02849 -0.00456 3.13193 -3.11828 0.02807 0.00422 -3.13261 3.11836 -0.02774 -0.00414 3.13294 -0.00057 -3.13872 3.13662 -0.00153 0.00038 3.13831 -3.13616 0.00178 -0.00065 -3.13896 3.13623 -0.00208 0.00050 3.13886 -3.13663 0.00173 -3.13986 -0.00382 -0.00170 3.13434 3.13996 0.00391 0.00201 -3.13403 -3.13841 -0.00319 -0.00009 3.13514 3.13849 0.00326 0.00011 -3.13512 -0.00004 0.00042 0.00005 0.00007 0.00005 0.00005 0.00001 0.00002 -0.00003 -0.00004 0.00000 -0.00007 -0.00001 -0.00007 0.00021 -0.00004 0.00023 -0.00004 0.00004 0.00001 0.00005 0.00001 -0.00008 -0.00010 -0.00009 -0.00010 -0.00023 0.00011 0.00010 0.00010 0.00011 -0.00019 -0.00006 -0.00004 0.00009 -0.00007 -0.00009 0.00017 -0.00008 0.00001 0.00006 -0.00008 0.00002 0.00006 -0.00008 -0.00002 0.00009 -0.00007 -0.00002 0.00010 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 -0.00015 0.00007 0.00008 -0.00015 0.00007 0.00008 0.00003 0.00003 -0.00006 -0.00014 -0.00014 0.00028 -0.00001 -0.00001 -0.00006 -0.00006 0.00005 0.00005 -0.00001 -0.00002 0.00004 0.00004 -0.00007 -0.00007 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00019 0.00196 -0.00006 -0.00007 -0.00008 -0.00008 -0.00014 -0.00013 -0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00008 -0.00002 -0.00016 -0.00010 -0.00016 -0.00010 -0.00040 -0.00013 -0.00040 -0.00013 -0.00014 -0.00010 -0.00009 -0.00010 -0.00008 0.00056 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00007 -0.00002 -0.00004 0.00007 -0.00002 -0.00005 0.00009 0.00000 -0.00009 0.00009 0.00000 -0.00008 -0.00020 0.00017 0.00003 -0.00020 0.00017 0.00003 -0.00057 0.00025 0.00031 -0.00057 0.00026 0.00031 -0.00014 -0.00014 0.00028 -0.00045 -0.00046 0.00091 0.00009 0.00003 0.00039 0.00033 -0.00017 -0.00024 -0.00033 -0.00039 -0.00062 -0.00068 -0.00005 -0.00011 0.00006 0.00014 0.00012 0.00020 -0.00005 -0.00016 -0.00012 -0.00022 0.00004 0.00014 0.00010 0.00019 -0.00005 -0.00013 -0.00010 -0.00018 0.00002 -0.00006 -0.00006 -0.00013 -0.00002 0.00005 0.00008 0.00015 0.00004 -0.00005 -0.00005 -0.00015 -0.00004 0.00006 0.00004 0.00013 -0.00027 -0.00017 -0.00019 -0.00009 0.00027 0.00017 0.00020 0.00010 -0.00023 -0.00019 -0.00013 -0.00010 0.00022 0.00019 0.00013 0.00010 -0.00035 0.00075 0.00018 0.00024 0.00018 0.00020 0.00015 0.00016 0.00003 0.00001 -0.00004 -0.00015 -0.00005 -0.00015 0.00039 -0.00008 0.00043 -0.00007 0.00020 0.00011 0.00021 0.00012 0.00005 -0.00020 0.00002 -0.00021 -0.00052 0.00074 0.00069 0.00064 0.00076 -0.00242 -0.00026 -0.00018 0.00043 -0.00034 -0.00040 0.00074 -0.00038 0.00008 0.00030 -0.00039 0.00010 0.00029 -0.00036 -0.00014 0.00050 -0.00035 -0.00018 0.00053 0.00031 -0.00036 0.00005 0.00032 -0.00036 0.00004 -0.00042 0.00015 0.00027 -0.00045 0.00016 0.00028 0.00014 0.00015 -0.00030 -0.00044 -0.00041 0.00084 -0.00067 -0.00064 -0.00166 -0.00163 0.00044 0.00047 -0.00219 -0.00211 -0.00114 -0.00106 -0.00326 -0.00318 -0.00025 -0.00097 -0.00029 -0.00100 0.00027 0.00081 0.00031 0.00084 -0.00021 -0.00086 -0.00030 -0.00095 0.00020 0.00083 0.00028 0.00092 -0.00021 0.00023 0.00049 0.00093 0.00018 -0.00026 -0.00035 -0.00080 -0.00025 0.00023 0.00039 0.00087 0.00027 -0.00020 -0.00036 -0.00082 0.00089 0.00072 0.00045 0.00028 -0.00087 -0.00071 -0.00042 -0.00026 0.00085 0.00084 0.00037 0.00036 -0.00086 -0.00085 -0.00039 -0.00038 -0.00016 0.00271 0.00012 0.00017 0.00010 0.00012 0.00001 0.00003 -0.00006 -0.00008 -0.00003 -0.00015 -0.00004 -0.00015 0.00047 -0.00010 0.00051 -0.00009 0.00004 0.00001 0.00005 0.00002 -0.00035 -0.00034 -0.00038 -0.00034 -0.00067 0.00064 0.00060 0.00054 0.00067 -0.00186 -0.00026 -0.00017 0.00043 -0.00036 -0.00043 0.00079 -0.00031 0.00006 0.00026 -0.00032 0.00008 0.00024 -0.00028 -0.00013 0.00041 -0.00026 -0.00019 0.00045 0.00011 -0.00019 0.00008 0.00012 -0.00019 0.00007 -0.00099 0.00041 0.00058 -0.00101 0.00042 0.00060 0.00001 0.00001 -0.00002 -0.00089 -0.00086 0.00176 -0.00057 -0.00061 -0.00127 -0.00130 0.00026 0.00023 -0.00251 -0.00249 -0.00176 -0.00174 -0.00331 -0.00329 -0.00020 -0.00083 -0.00017 -0.00080 0.00022 0.00065 0.00019 0.00062 -0.00017 -0.00072 -0.00020 -0.00075 0.00015 0.00071 0.00018 0.00074 -0.00019 0.00017 0.00043 0.00080 0.00015 -0.00022 -0.00028 -0.00065 -0.00021 0.00017 0.00034 0.00072 0.00024 -0.00014 -0.00031 -0.00069 0.00062 0.00055 0.00026 0.00019 -0.00060 -0.00053 -0.00023 -0.00016 0.00062 0.00064 0.00024 0.00027 -0.00064 -0.00066 -0.00026 -0.00028 3.71600 3.45017 2.89222 2.89232 2.08929 2.08937 2.67855 2.67860 2.67954 2.67944 2.67071 2.07234 2.67059 2.07231 2.66997 2.07220 2.67002 2.07224 2.66339 2.06687 2.66340 2.06686 2.66018 2.06708 2.66010 2.06703 1.97203 1.90541 1.90518 1.90522 1.90557 1.86754 2.10966 2.10950 2.06387 2.10918 2.10886 2.06499 2.11834 2.09081 2.07403 2.11842 2.09089 2.07386 2.11772 2.09084 2.07463 2.11764 2.09070 2.07484 2.07373 2.10501 2.10444 2.07369 2.10500 2.10449 2.07073 2.11013 2.10232 2.07082 2.11018 2.10218 2.08263 2.08225 2.11830 2.07949 2.07922 2.12447 1.56259 -1.55972 -0.56091 2.59998 -2.59682 0.56406 1.55189 -1.57010 -2.60770 0.55350 -0.57167 2.58953 -3.11831 0.02709 0.00449 -3.13329 3.11843 -0.02784 -0.00437 3.13255 -3.11844 0.02735 0.00402 -3.13337 3.11851 -0.02703 -0.00396 3.13368 -0.00076 -3.13855 3.13705 -0.00074 0.00053 3.13810 -3.13643 0.00113 -0.00085 -3.13879 3.13657 -0.00136 0.00074 3.13872 -3.13694 0.00104 -3.13924 -0.00326 -0.00145 3.13453 3.13936 0.00338 0.00179 -3.13419 -3.13779 -0.00255 0.00016 3.13541 3.13785 0.00260 -0.00015 -3.13540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000080 0.007537 0.002098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429480e-06 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 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 5 16 17 6 7 8 9 10 18 11 19 12 20 13 21 14 22 14 23 15 24 15 25 1.9665 1.8243 1.5304 1.5305 1.1055 1.1056 1.4174 1.4174 1.418 1.4179 1.4133 1.0967 1.4132 1.0967 1.4126 1.0966 1.4126 1.0966 1.4094 1.0937 1.4094 1.0937 1.4079 1.094 1.4079 1.094 -DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 4 5 5 16 3 3 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 1 1 10 2 2 12 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 5 16 17 16 17 17 6 7 7 8 9 9 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 14 23 23 15 24 24 15 25 25 10 11 11 12 13 13 113.0275 109.1352 109.1245 109.1304 109.1424 107.1088 120.8891 120.8751 118.2269 120.8674 120.8534 118.27 121.3901 119.7912 118.8181 121.395 119.7944 118.81 121.3521 119.8037 118.8436 121.347 119.7988 118.8537 118.8096 120.619 120.5711 118.8069 120.6185 120.5742 118.7007 120.8785 120.4205 118.7072 120.8805 120.412 119.3253 119.3034 121.3706 119.1969 119.1798 121.6223 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0003 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 5 5 16 16 17 17 4 4 16 16 17 17 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 8 9 10 18 10 18 11 19 11 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 15 24 15 24 15 25 15 25 1 11 1 11 1 10 1 10 2 13 2 13 2 12 2 89.5626 -89.3303 -32.0649 149.0422 -148.8021 32.3051 89.0605 -89.8171 -149.3093 31.8131 -32.5648 148.5576 -178.6547 1.5999 0.2668 -179.4786 178.6605 -1.6322 -0.2611 179.4461 -178.6642 1.6085 0.2417 -179.4856 178.6687 -1.5894 -0.2374 179.5045 -0.0327 -179.8356 179.7151 -0.0878 0.0215 179.8122 -179.6886 0.1021 -0.037 -179.8491 179.6928 -0.1193 0.0285 179.8435 -179.7158 0.0993 -179.9006 -0.2186 -0.0976 179.5844 179.9062 0.2241 0.1154 -179.5666 -179.8179 -0.1827 -0.0049 179.6303 179.8221 0.1869 0.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.49609999999984 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,3,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s2s12s13;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.063014 0.000000 6.203927 6.011511 0.000000 4.697386 6.696110 1.506546 0.000000 6.884715 4.504941 1.506574 2.478389 0.000000 4.172459 7.206204 2.522910 1.403634 3.314319 0.000000 4.172449 7.206324 2.522917 1.403650 3.314385 2.427122 0.000000 7.387825 3.990043 2.522665 3.313837 1.404212 4.372572 3.636358 0.000000 7.387860 3.990041 2.522663 3.313849 1.404217 3.636293 4.372664 2.429596 0.000000 2.866415 8.128592 3.809410 2.430231 4.541652 1.397479 2.804816 5.428433 4.852634 0.000000 2.866418 8.128690 3.809400 2.430228 4.541687 2.804813 1.397461 4.852661 5.428506 2.436657 0.000000 8.301463 2.696338 3.808785 4.540820 2.430267 5.428551 4.851963 1.396770 2.808142 6.419647 5.938083 0.000000 8.301494 2.696338 3.808780 4.540826 2.430267 4.851872 5.428660 2.808141 1.396766 5.938029 6.419739 2.442668 0.000000 1.911691 8.540356 4.292244 2.785700 5.027356 2.408468 2.408469 5.612276 5.612303 1.396670 1.396685 6.626599 6.626621 0.000000 8.705915 1.726248 4.285270 5.020480 2.778697 5.606332 5.606441 2.403903 2.403904 6.621366 6.621449 1.396718 1.396721 7.060685 0.000000 6.672639 6.483184 1.111745 2.162171 2.162487 2.681362 3.383591 3.383956 2.680978 4.050824 4.548050 4.548357 4.049824 4.794285 4.787917 0.000000 6.672643 6.483199 1.111751 2.162183 2.162497 3.383612 2.681348 2.681005 3.383955 4.548082 4.050801 4.049851 4.548358 4.794294 4.787931 1.754792 0.000000 5.019764 7.115907 2.731365 2.165824 3.388867 1.088920 3.415883 4.651917 3.338753 2.153457 3.893715 5.607791 4.571409 3.395108 5.552270 2.493004 3.714011 0.000000 5.019764 7.116106 2.731348 2.165825 3.388955 3.415871 1.088919 3.338884 4.652031 3.893718 2.153455 4.571581 5.607944 3.395119 5.552448 3.713953 2.492939 4.318889 0.000000 7.293546 4.849372 2.730105 3.387314 2.166097 4.650520 3.338118 1.089108 3.417842 5.606051 4.571892 2.153252 3.897235 5.557027 3.392097 3.713139 2.491389 5.114474 2.738904 0.000000 7.293600 4.849373 2.730092 3.387324 2.166096 3.338080 4.650595 3.417837 1.089106 4.571895 5.606119 3.897235 2.153252 5.557067 3.392099 2.491342 3.713120 2.738800 5.114550 4.319843 0.000000 2.981720 8.706455 4.683062 3.418696 5.349922 2.161405 3.895831 6.326822 5.432535 1.091016 3.425996 7.233373 6.461335 2.168736 7.273492 4.753082 5.494316 2.480541 4.984728 6.600163 4.986390 0.000000 2.981693 8.706633 4.683065 3.418704 5.349992 3.895828 2.161402 5.432613 6.326934 3.425985 1.091016 6.461456 7.233520 2.168736 7.273641 5.494287 4.753066 4.984725 2.480564 4.986431 6.600257 4.328510 0.000000 8.876795 2.846257 4.687398 5.354216 3.421765 6.330160 5.438845 2.166207 3.897976 7.236515 6.468070 1.089877 3.427259 7.283197 2.164880 5.498342 4.758879 6.603801 4.994396 2.489682 4.987059 8.091025 6.837918 0.000000 8.876850 2.846251 4.687396 5.354231 3.421768 5.438766 6.330279 3.897975 2.166207 6.468028 7.236624 3.427257 1.089878 7.283237 2.164880 4.758851 5.498342 4.994224 6.603960 4.987060 2.489691 6.837804 8.091191 4.322432 0.000000 0.9924007 0.1292769 0.1246087 -9.92128 -9.92126 -9.91906 -9.91904 -9.91732 -9.91730 -9.91635 -9.91633 -9.91455 -9.18762 -7.01286 -6.99953 -6.99897 -0.83237 -0.81412 -0.78457 -0.76229 -0.71715 -0.69872 -0.69658 -0.66942 -0.61523 -0.57629 -0.56559 -0.54671 -0.53231 -0.47486 -0.46158 -0.44780 -0.42544 -0.42540 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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 -100.70640 -9.96180 -9.96023 -9.92575 -9.92426 -9.92128 -9.92126 -9.91906 -9.91904 -9.91732 -9.91730 -9.91635 -9.91633 -9.91455 -9.18762 -7.01286 -6.99953 -6.99897 -0.83237 -0.81412 -0.78457 -0.76229 -0.71715 -0.69872 -0.69658 -0.66942 -0.61523 -0.57629 -0.56559 -0.54671 -0.53231 -0.47486 -0.46158 -0.44780 -0.42544 -0.42540 -0.41863 -0.39708 -0.39478 -0.39231 -0.38330 -0.35914 -0.35367 -0.35186 -0.33463 -0.32277 -0.31870 -0.31269 -0.29250 -0.27762 -0.27204 -0.25624 -0.24625 -0.24234 -0.22178 -0.21114 -0.05711 -0.05536 -0.04515 -0.03631 -0.03354 0.02127 0.04208 0.05015 0.05965 0.07336 0.08347 0.09441 0.10371 0.10417 0.11513 0.13505 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3.480632 1.096715 3.431317 4.750811 3.470220 2.166671 3.920999 5.732558 4.714979 3.419350 5.695073 2.505583 3.742451 0.000000 5.093181 7.345745 2.771646 2.180987 3.477025 3.431319 1.096699 3.457987 4.752324 3.920898 2.166520 4.703852 5.732141 3.419214 5.689471 3.743546 2.506926 4.345213 0.000000 7.472594 4.961988 2.772172 3.473153 2.181509 4.745962 3.454488 1.096613 3.432605 5.725024 4.698588 2.166279 3.921291 5.685437 3.416565 3.745587 2.509909 5.208844 2.866784 0.000000 7.494971 4.961856 2.771753 3.484200 2.181433 3.473608 4.756310 3.432594 1.096629 4.720640 5.740170 3.921437 2.166405 5.705393 3.416687 2.503015 3.741161 2.886845 5.214466 4.346287 0.000000 3.029036 8.943627 4.747514 3.458966 5.460398 2.183636 3.918001 6.444887 5.574261 1.093735 3.447860 7.370420 6.614873 2.179598 7.425006 4.795575 5.543665 2.499092 5.014605 6.719790 5.144837 0.000000 3.028554 8.938687 4.747299 3.458966 5.457993 3.918074 2.183573 5.559764 6.451737 3.447872 1.093726 6.601030 7.375170 2.179626 7.420587 5.544491 4.795986 5.014697 2.498881 5.120532 6.733931 4.350026 0.000000 9.059043 2.924710 4.750043 5.458062 3.460694 6.446802 5.563430 2.186045 3.918881 7.369655 6.602582 1.094031 3.446629 7.420248 2.176895 5.547641 4.801154 6.727371 5.129611 2.503241 5.015411 8.227533 6.980328 0.000000 9.077899 2.924120 4.749836 5.465279 3.460605 5.577431 6.453027 3.918727 2.186047 6.620163 7.380326 3.446551 1.094006 7.435884 2.176762 4.797225 5.544933 5.144413 6.729326 5.015238 2.503440 7.001025 8.237251 4.345494 0.000000 0.9574605 0.1232164 0.1185526 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= 172 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 31955 LenC2= 5864 LenP2D= 19626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 7.85D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 172 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -973.787773822145 -973.850201610685 -0.062427788540 -974.005361655504 -0.155160044819 -974.004090718966 0.001270936539 -974.033554266112 -0.029463547146 -974.036063604135 -0.002509338023 -974.036161147114 -0.000097542979 -974.036180539583 -0.000019392470 -974.036181187752 -0.000000648168 -974.036181306967 -0.000000119216 -974.036181314100 -0.000000007132 -974.036181314322 -0.000000000222 -974.036181314310 0.000000000012 -974.036181314322 -0.000000000012 -974.036181314 14 9.618977577023e+02 -4.126570655398e+03 1.267837095354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.15340426e-02 -8.55736803e-01 -2.42354351e-02 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 35 17 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016587629 0.011129864 0.000297148 -0.038052556 0.026254378 0.000761565 0.000020422 -0.017788351 -0.000497001 -0.002144924 -0.009531716 -0.000284797 0.001857183 -0.009326875 -0.000269866 -0.001529221 -0.000467304 0.001827822 -0.001570624 -0.000323535 -0.001826112 0.001650252 -0.000475941 -0.002644771 0.001626562 -0.000677602 0.002615723 0.003359471 0.002768832 0.010791108 0.003373722 0.003400174 -0.010624047 -0.000956509 0.001725023 -0.007511891 -0.000961301 0.001284801 0.007588859 -0.001631696 -0.000947158 -0.000022147 0.018572397 -0.012727133 -0.000367547 0.000025440 0.004736764 -0.000274783 0.000027667 0.004675768 0.000558026 -0.001508002 -0.002119960 0.003897192 -0.001492441 -0.001894973 -0.004010656 0.001557676 -0.001977905 -0.003894414 0.001574757 -0.002197527 0.003779225 0.001804479 0.000984963 0.001306198 0.001802381 0.001050173 -0.001249562 -0.001997979 0.001283730 -0.002034258 -0.001994785 0.001161510 0.002088988 0.038052556 0.007426677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.045266685463 -974.045324595070 -0.000057909607 -974.045316799843 0.000007795227 -974.045329493886 -0.000012694043 -974.045329664960 -0.000000171075 -974.045329747825 -0.000000082865 -974.045329750041 -0.000000002215 -974.045329750547 -0.000000000506 -974.045329750592 -0.000000000045 -974.045329750605 -0.000000000014 -974.045329751 10 9.611686890391e+02 -4.091764594062e+03 1.250843215258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 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 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 -100.704469 -9.971501 -9.967748 -9.933326 -9.932810 -9.927249 -9.927231 -9.926463 -9.926438 -9.923743 -9.923722 -9.923540 -9.923520 -9.921955 -9.183506 -7.009242 -6.995549 -6.995214 -0.815042 -0.806537 -0.772992 -0.754889 -0.715071 -0.696352 -0.694663 -0.672330 -0.619192 -0.574175 -0.564907 -0.547250 -0.532603 -0.473265 -0.457844 -0.445682 -0.424698 -0.422878 -0.419978 -0.395982 -0.392205 -0.391387 -0.381802 -0.356455 -0.352206 -0.350131 -0.332510 -0.323342 -0.319846 -0.316348 -0.287748 -0.276225 -0.270504 -0.256744 -0.246130 -0.242789 -0.224912 -0.217116 -0.061407 -0.060273 -0.050823 -0.049401 -0.043543 -0.016732 0.042189 0.049575 0.056912 0.067832 0.081066 0.086929 0.096100 0.096913 0.113816 0.129857 0.137211 0.139641 0.144031 0.156196 0.157738 0.162180 0.171125 0.193106 0.194917 0.204507 0.211072 0.250410 0.256417 0.274783 0.283204 0.286854 0.287736 0.292210 0.298934 0.313422 0.315060 0.320655 0.334143 0.336255 0.342380 0.346592 0.353219 0.354236 0.373561 0.377479 0.384409 0.387833 0.391283 0.394905 0.395606 0.404666 0.414012 0.414620 0.424415 0.429019 0.435852 0.451254 0.458609 0.491683 0.494772 0.503548 0.517742 0.520732 0.528732 0.545328 0.584017 0.602483 0.610940 0.621100 0.629912 0.645578 0.672835 0.678950 0.687886 0.717760 0.719624 0.742495 0.770632 0.771534 0.809402 0.849402 0.859064 0.897158 0.917409 0.938326 0.946183 0.966932 0.972400 0.987043 1.021954 1.024185 1.055355 1.079492 1.121680 1.142315 1.144390 1.177800 1.228891 1.304963 1.320685 1.335592 1.431439 1.465226 5.873397 5.904123 5.908593 7.420612 8.799763 22.241050 22.333490 22.491164 22.527531 22.550112 22.555029 22.605695 22.641107 22.653910 22.658940 22.690687 22.749349 22.778934 217.700789 137.016897 15.956697 15.957482 15.955948 15.956116 15.954092 15.955766 15.954116 15.955592 15.954041 15.955700 15.954165 15.955778 15.955932 21.398051 20.479073 20.497488 20.497515 1.787021 1.440530 1.958688 1.227373 1.530118 1.602467 1.620225 1.777243 1.705848 1.405386 1.484965 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2.920252 3.067410 2.858792 3.035399 2.974431 3.141522 3.071981 3.046828 3.242233 2.926385 2.686654 2.955211 2.576497 2.528257 2.830612 2.670081 2.658301 2.730767 2.926368 3.007269 16.519404 16.515602 16.580358 3.343094 34.855375 57.407597 57.403622 57.408622 57.402100 57.408054 57.408056 57.402077 57.396491 57.379922 57.394671 57.396604 57.382283 57.384889 561.912623 9.611686890391D+02 PT926.900S Wed Mar 7 01:50:20 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Cl C C C C C C C C C C C C C H H H H H H H H H H 0.017253 -0.013708 -0.768645 0.525079 0.526449 -0.378381 -0.378361 -0.370967 -0.370989 -0.183343 -0.183342 -0.215457 -0.215440 -0.232546 -0.152869 0.224300 0.224314 0.236003 0.235993 0.233507 0.233521 0.249755 0.249759 0.254061 0.254055 0.00000 -9.92725 -9.92723 -9.92646 -9.92644 -9.92374 -9.92372 -9.92354 -9.92352 -9.92196 -9.18351 -7.00924 -6.99555 -6.99521 -0.81504 -0.80654 -0.77299 -0.75489 -0.71507 -0.69635 -0.69466 -0.67233 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1.02195 1.02419 1.05535 1.07949 1.12168 1.14231 1.14439 1.17780 1.22889 1.30496 1.32069 1.33559 1.43144 1.46523 5.87340 5.90412 5.90859 7.42061 8.79976 22.24105 22.33349 22.49116 22.52753 22.55011 22.55503 22.60569 22.64111 22.65391 22.65894 22.69069 22.74935 22.77893 217.70079 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 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 -100.70447 -9.97150 -9.96775 -9.93333 -9.93281 -9.92725 -9.92723 -9.92646 -9.92644 -9.92374 -9.92372 -9.92354 -9.92352 -9.92196 -9.18351 -7.00924 -6.99555 -6.99521 -0.81504 -0.80654 -0.77299 -0.75489 -0.71507 -0.69635 -0.69466 -0.67233 -0.61919 -0.57417 -0.56491 -0.54725 -0.53260 -0.47327 -0.45784 -0.44568 -0.42470 -0.42288 -0.41998 -0.39598 -0.39220 -0.39139 -0.38180 -0.35646 -0.35221 -0.35013 -0.33251 -0.32334 -0.31985 -0.31635 -0.28775 -0.27623 -0.27050 -0.25674 -0.24613 -0.24279 -0.22491 -0.21712 -0.06141 -0.06027 -0.05082 -0.04940 -0.04354 -0.01673 0.04219 0.04957 0.05691 0.06783 0.08107 0.08693 0.09610 0.09691 0.11382 0.12986 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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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|24 H 1S|2S|25 H 1S|2S 1.21407 0.78292 1.06491 1.22168 1.37316 0.29681 0.43753 0.54380 0.01241 0.01741 0.02908 0.74383 1.22402 0.97455 1.01047 1.08744 0.92801 1.78852 1.79574 1.80332 0.22859 0.22824 0.22726 0.74025 0.82992 0.93062 0.70016 0.84633 0.97135 1.17421 0.81414 0.71676 0.77274 0.85954 0.88788 0.94893 0.07904 0.16206 0.32667 1.17443 0.81401 0.75796 0.38207 0.85202 0.80388 0.91463 -0.03530 0.07732 -0.25132 1.17443 0.81402 0.75784 0.37905 0.85074 0.80657 0.91360 -0.03002 0.07341 -0.25124 1.17440 0.81405 0.75381 0.54917 0.86649 0.81276 0.93102 0.12486 0.19646 0.15063 1.17440 0.81405 0.75381 0.54905 0.86655 0.81193 0.93185 0.12497 0.18997 0.15632 1.17440 0.81406 0.75344 0.54883 0.86527 0.81342 0.93183 0.12507 0.18703 0.15573 1.17440 0.81406 0.75345 0.54883 0.86519 0.81447 0.93080 0.12483 0.19447 0.15002 1.17439 0.81408 0.75597 0.51845 0.87105 0.81320 0.92917 0.06547 0.14819 0.09419 1.17439 0.81408 0.75596 0.51848 0.87096 0.81487 0.92763 0.06492 0.15596 0.08709 1.17438 0.81409 0.75393 0.51814 0.87100 0.81873 0.92589 0.09458 0.17112 0.07027 1.17438 0.81409 0.75394 0.51801 0.87132 0.81680 0.92751 0.09597 0.16201 0.07778 1.17454 0.81402 0.74912 0.66743 0.77372 0.79922 0.94774 0.07428 0.17792 0.03549 1.17451 0.81400 0.75092 0.64929 0.77380 0.80199 0.95546 0.05051 0.15301 -0.01661 0.51192 0.26561 0.51186 0.26532 0.51528 0.25427 0.51531 0.25439 0.51544 0.25586 0.51542 0.25571 0.51238 0.23788 0.51239 0.23785 0.51152 0.23433 0.51153 0.23431 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 Br Cl C C C C C C C C C C C C C H H H H H H H H H H 0.006206 -0.058623 -0.741972 0.510311 0.511611 -0.373636 -0.372913 -0.369082 -0.370501 -0.184170 -0.184345 -0.212141 -0.211825 -0.213485 -0.106864 0.222473 0.222825 0.230455 0.230307 0.228702 0.228869 0.249734 0.249757 0.254149 0.254160 0.00000 -7.72070336e-03 -9.66014279e-01 -2.52566842e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0196 -2.4554 -0.0642 2.4563 -124.8300 -107.7799 -89.8057 0.8231 0.0097 -0.5374 -17.3581 -0.3080 17.6662 0.8231 0.0097 -0.5374 -34.2645 -89.9700 -2.1880 -11.9008 -38.9804 -0.7177 -15.8570 -29.7788 -0.7391 0.2125 -7924.8020 -926.7691 -557.9299 -12.5911 0.8770 -70.8064 -3.0417 -0.9469 -5.1230 -1443.9255 -1243.4568 -258.1214 -5.3881 0.3116 -29.5180 0 -974.0453298 4.524E-9 1.787E-4 -12.9053401,-0.2290252,13.1343652,0.6119257,0.0071999,-0.3995082 C01 [X(C13H10Br1Cl1)] -0.0077207 -0.9660143 -0.0252567 @ -0.000029458 -0.000034277 -0.000000398 -0.000351332 0.000225011 0.000006686 0.000019399 0.000190861 0.000012159 0.000089513 0.000196641 -0.000012813 -0.000181220 0.000257128 0.000015901 -0.000037629 -0.000093766 0.000217813 -0.000033192 -0.000073107 -0.000225374 0.000224822 -0.000191714 -0.000084529 0.000219675 -0.000240315 0.000064072 -0.000067441 -0.000008107 -0.000106646 -0.000072789 -0.000016957 0.000104793 -0.000407323 0.000328196 -0.000143998 -0.000428900 0.000331098 0.000156728 0.000164127 0.000108550 0.000003228 0.000756233 -0.000540995 0.000000735 0.000002281 -0.000209953 -0.000103248 -0.000005206 -0.000235662 0.000096851 -0.000012265 0.000038661 -0.000068309 -0.000007227 0.000034462 0.000067614 0.000039520 0.000014281 0.000065058 0.000045464 0.000010434 -0.000065130 -0.000008520 -0.000012559 0.000019792 -0.000009297 -0.000007004 -0.000021226 0.000043839 -0.000036760 0.000087221 0.000046925 -0.000034147 -0.000086981 271.49609999999984 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,3,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s2s12s13;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000262959 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.49609999999984 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,3,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s2s12s13;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13779.inp" -scrdir="/scratch/" chk=000262959-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 000262959 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 79 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000738 0.000176 0.018280 0.006789 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.806186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.7073872941 179 407 179 56 56 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 25 25 25 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 0 271.49609999999984 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,3,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s2s12s13;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.332427 0.000000 6.327589 6.181199 0.000000 4.797373 6.906811 1.530434 0.000000 7.049417 4.650943 1.530458 2.552840 0.000000 4.247797 7.431863 2.564883 1.417421 3.405658 0.000000 4.247513 7.428365 2.564717 1.417436 3.403441 2.432833 0.000000 7.561234 4.108026 2.565112 3.401372 1.417984 4.470594 3.747386 0.000000 7.573793 4.107897 2.564901 3.407806 1.417944 3.758954 4.475566 2.434298 0.000000 2.927173 8.361924 3.871397 2.468462 4.649660 1.413295 2.824275 5.545340 4.987605 0.000000 2.926860 8.358846 3.871275 2.468486 4.648040 2.824358 1.413240 4.974616 5.553203 2.457809 0.000000 8.484830 2.795730 3.870753 4.645804 2.467924 5.547113 4.975661 1.412641 2.824875 6.553501 6.072394 0.000000 8.496177 2.795472 3.870567 4.650554 2.467828 4.985632 5.550120 2.824746 1.412642 6.084109 6.559370 2.458203 0.000000 1.966505 8.773123 4.361107 2.830869 5.140446 2.429719 2.429641 5.736408 5.747649 1.409383 1.409387 6.764064 6.773724 0.000000 8.898658 1.824316 4.356896 5.136527 2.826631 5.740149 5.736802 2.426505 2.426566 6.767572 6.764757 1.407890 1.407865 7.208527 0.000000 6.778625 6.633332 1.105549 2.161877 2.161836 2.698930 3.408191 3.409495 2.697408 4.089822 4.593735 4.593770 4.087901 4.844005 4.839580 0.000000 6.778228 6.633920 1.105581 2.161765 2.162017 3.407410 2.699545 2.701214 3.406964 4.593055 4.090064 4.090698 4.592008 4.843736 4.840034 1.778680 0.000000 5.093652 7.351603 2.771870 2.180952 3.480631 1.096715 3.431317 4.750811 3.470220 2.166671 3.921000 5.732559 4.714979 3.419349 5.695073 2.505583 3.742451 0.000000 5.093182 7.345744 2.771646 2.180987 3.477025 3.431319 1.096700 3.457987 4.752324 3.920898 2.166520 4.703853 5.732141 3.419214 5.689470 3.743546 2.506926 4.345213 0.000000 7.472594 4.961987 2.772172 3.473154 2.181510 4.745962 3.454488 1.096613 3.432604 5.725023 4.698588 2.166280 3.921290 5.685437 3.416565 3.745587 2.509909 5.208844 2.866784 0.000000 7.494971 4.961856 2.771753 3.484200 2.181432 3.473608 4.756309 3.432594 1.096629 4.720639 5.740171 3.921437 2.166404 5.705393 3.416686 2.503015 3.741161 2.886845 5.214465 4.346287 0.000000 3.029036 8.943627 4.747515 3.458966 5.460398 2.183636 3.918001 6.444887 5.574261 1.093735 3.447860 7.370421 6.614873 2.179598 7.425006 4.795576 5.543666 2.499093 5.014605 6.719791 5.144838 0.000000 3.028554 8.938687 4.747299 3.458966 5.457992 3.918073 2.183573 5.559764 6.451737 3.447871 1.093725 6.601031 7.375169 2.179626 7.420587 5.544491 4.795986 5.014696 2.498881 5.120532 6.733931 4.350026 0.000000 9.059044 2.924709 4.750043 5.458062 3.460695 6.446802 5.563431 2.186045 3.918881 7.369655 6.602583 1.094031 3.446628 7.420248 2.176895 5.547641 4.801154 6.727372 5.129611 2.503241 5.015411 8.227533 6.980328 0.000000 9.077899 2.924120 4.749836 5.465279 3.460605 5.577431 6.453027 3.918727 2.186047 6.620163 7.380325 3.446551 1.094006 7.435883 2.176761 4.797226 5.544933 5.144412 6.729325 5.015238 2.503440 7.001025 8.237251 4.345493 0.000000 C13H10BrCl 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 0 271.49609999999984 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,3,4,5,14,15,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s2s12s13;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9574606 0.1232164 0.1185526 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 31955 LenC2= 5864 LenP2D= 19626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 7.85D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -973.821888129275 -973.875588448077 -0.053700318802 -974.019541884948 -0.143953436871 -974.014134592602 0.005407292346 -974.041502738845 -0.027368146243 -974.045216196829 -0.003713457984 -974.045297548476 -0.000081351647 -974.045324452840 -0.000026904364 -974.045325109804 -0.000000656963 -974.045325225729 -0.000000115925 -974.045325239027 -0.000000013298 -974.045325239284 -0.000000000256 -974.045325239283 0.000000000000 -974.045325239309 -0.000000000025 -974.045325239 14 9.611686008504e+02 -4.091764376813e+03 1.250843063430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 402653184 MDV= 272761917 LenX= 272761917 LenY= 272729435 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697701. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 8.83D-15 1.28D-09 XBig12= 3.54D+02 1.11D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.83D-15 1.28D-09 XBig12= 5.73D+01 1.57D+00. 75 vectors produced by pass 2 Test12= 8.83D-15 1.28D-09 XBig12= 5.62D-01 1.25D-01. 75 vectors produced by pass 3 Test12= 8.83D-15 1.28D-09 XBig12= 6.10D-04 4.64D-03. 59 vectors produced by pass 4 Test12= 8.83D-15 1.28D-09 XBig12= 9.85D-08 8.01D-05. 13 vectors produced by pass 5 Test12= 8.83D-15 1.28D-09 XBig12= 1.59D-11 4.09D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.28D-09 XBig12= 2.61D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.955 0.253 113.570 0.127 -0.434 143.313 343.709 0.938 204.580 0.386 -1.338 314.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.300S Wed Mar 7 01:55:44 2018 -100.70447 -9.97150 -9.96775 -9.93332 -9.93281 -9.92726 -9.92724 -9.92647 -9.92644 -9.92375 -9.92373 -9.92355 -9.92353 -9.92196 -9.18351 -7.00924 -6.99555 -6.99522 -0.81504 -0.80654 -0.77299 -0.75489 -0.71507 -0.69635 -0.69466 -0.67233 -0.61919 -0.57418 -0.56491 -0.54725 -0.53260 -0.47327 -0.45785 -0.44568 -0.42470 -0.42288 -0.41998 -0.39598 -0.39221 -0.39139 -0.38180 -0.35646 -0.35221 -0.35014 -0.33251 -0.32334 -0.31985 -0.31635 -0.28775 -0.27622 -0.27050 -0.25674 -0.24613 -0.24279 -0.22491 -0.21711 -0.06141 -0.06027 -0.05082 -0.04940 -0.04355 -0.01673 0.04219 0.04954 0.05693 0.06782 0.08106 0.08692 0.09610 0.09690 0.11381 0.12985 0.13721 0.13964 0.14403 0.15619 0.15773 0.16217 0.17112 0.19311 0.19491 0.20452 0.21106 0.25043 0.25641 0.27477 0.28321 0.28678 0.28774 0.29221 0.29894 0.31341 0.31505 0.32061 0.33414 0.33624 0.34240 0.34655 0.35322 0.35422 0.37356 0.37748 0.38434 0.38783 0.39128 0.39490 0.39564 0.40465 0.41400 0.41461 0.42440 0.42900 0.43580 0.45125 0.45859 0.49167 0.49490 0.50354 0.51775 0.52073 0.52873 0.54524 0.58402 0.60249 0.61093 0.62109 0.62992 0.64557 0.67282 0.67892 0.68790 0.71776 0.71962 0.74257 0.77067 0.77154 0.80940 0.84938 0.85906 0.89714 0.91741 0.93833 0.94625 0.96692 0.97238 0.98708 1.02196 1.02418 1.05533 1.07946 1.12169 1.14228 1.14439 1.17780 1.22886 1.30496 1.32072 1.33558 1.43144 1.46522 5.87341 5.90417 5.90861 7.42061 8.79978 22.24105 22.33349 22.49116 22.52753 22.55011 22.55502 22.60569 22.64111 22.65391 22.65893 22.69068 22.74934 22.77893 217.70079 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 Br Cl C C C C C C C C C C C C C H H H H H H H H H H 0.006200 -0.058616 -0.741904 0.510359 0.511523 -0.373675 -0.372952 -0.369043 -0.370452 -0.184188 -0.184360 -0.212140 -0.211839 -0.213438 -0.106859 0.222463 0.222802 0.230458 0.230311 0.228697 0.228854 0.249739 0.249759 0.254142 0.254159 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 Cl C C C C C C C C C C C C C 0.006200 -0.058616 -0.296638 0.510359 0.511523 -0.143217 -0.142641 -0.140346 -0.141598 0.065551 0.065398 0.042002 0.042320 -0.213438 -0.106859 0.00000 -7.84288332e-02 9.63186020e-01 5.31606411e-03 2.23955414e+02 2.52812785e-01 1.13569932e+02 1.26835269e-01 -4.33739969e-01 1.43313147e+02 -30.1410 -8.5241 -1.5933 0.0009 0.0021 0.0022 6.8387 23.7698 31.3327 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 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 -30.1212 23.7655 31.3033 81.1245 127.6553 166.9071 234.9200 254.5017 272.2054 317.0548 329.7563 378.0335 392.7328 402.9789 407.5503 485.1747 501.7563 610.9653 623.5326 629.3432 629.9538 702.0989 727.4990 775.4150 805.9449 819.9832 826.1778 832.3799 867.0035 922.3475 945.6641 956.8603 963.0560 969.2300 995.0774 999.6884 1061.2197 1073.7507 1092.8261 1115.8976 1158.9085 1183.9510 1187.2640 1194.4689 1211.4586 1295.9513 1296.5663 1298.0521 1369.4648 1377.7395 1391.8698 1397.4022 1468.5837 1472.7327 1481.3368 1582.4793 1587.9747 1593.9396 1601.6119 3000.5618 3058.1772 3125.1067 3127.9532 3128.6872 3130.6492 3166.2418 3167.4797 3169.3858 3170.6202 3.6698 16.7375 4.1515 8.8643 8.9029 8.1449 4.7163 9.7268 6.9385 4.2375 8.2824 1.9764 7.0455 2.8429 2.8885 2.9250 3.8037 4.8224 7.1527 6.4831 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