Gaussian 09 GINC-KIMIK2100 CBGUSER 000119535 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.49289999999985 0 1 AuxInfo=1/0/N:16,17,11,12,13,14,15,18,8,9,10,7,3,1,2,6,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1/rA:24ClClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4;s4;s1s7;s2s7;s8;s8;s9;s10;s3s13s14;s11;s12;s6s16s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15127.inp" -scrdir="/scratch/" chk=000119535.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 17 17 9 10 15 7 8 6 18 9 10 11 12 13 14 16 19 17 20 15 21 15 22 18 23 18 24 1.7258 1.7258 1.7212 1.3848 1.3611 1.24 1.373 1.3854 1.3854 1.3948 1.395 1.3949 1.3949 1.3949 1.0865 1.3948 1.0848 1.3948 1.088 1.395 1.088 1.3949 1.0878 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 4 4 9 4 4 11 1 1 7 2 2 7 8 8 16 8 8 17 9 9 15 10 10 15 3 3 13 11 11 18 12 12 18 6 6 16 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 18 9 10 10 11 12 12 7 13 13 7 14 14 16 19 19 17 20 20 15 21 21 15 22 22 13 14 14 18 23 23 18 24 24 16 17 17 117.6959 113.7058 119.307 119.3086 121.3843 119.9991 120.0013 119.9996 121.794 118.8967 119.3093 121.801 118.8926 119.3064 119.9987 120.3064 119.6949 120.0009 124.2196 115.7795 119.9939 120.0814 119.9246 119.9918 120.0886 119.9196 119.995 119.9907 120.0143 120.0055 118.9754 121.0191 120.0017 119.046 120.9523 119.9707 120.0354 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 5 5 4 4 10 10 4 4 9 9 4 4 12 12 4 4 11 11 1 1 7 7 2 2 7 7 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 24 4 4 4 4 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 17 7 7 8 8 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 9 10 11 12 16 17 1 13 1 13 2 14 2 14 16 19 16 19 17 20 17 20 15 21 15 21 15 22 15 22 18 23 18 23 18 24 18 24 3 14 3 14 3 13 3 13 6 17 6 17 6 16 6 16 90.0101 -90.0475 179.9994 0.0506 89.9899 -90.1121 -0.0532 179.9373 -179.9943 -0.0038 0.0591 -179.9373 -179.9997 0.0038 -179.9504 0.0296 -0.0016 179.9784 179.9609 -0.0239 0.0121 -179.9727 179.9846 -0.0107 -0.0062 179.9985 -179.9903 0.0034 0.0062 179.9999 -0.0092 179.9566 -179.9893 -0.0234 -0.0119 -179.969 179.9742 0.017 -179.9734 0.0162 0.0219 -179.9885 179.9734 -0.0162 -0.0203 179.9901 179.9075 0.0094 -0.0576 -179.9557 -179.8969 0.0011 0.0594 179.9574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 8778 NPrTT= 43758 LenC2= 7426 LenP2D= 23667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01087 0.01735 0.01964 0.02082 0.02149 0.02155 0.02157 0.02157 0.02157 0.02159 0.02159 0.02163 0.02173 0.02184 0.02197 0.02206 0.02224 0.02236 0.02250 0.02306 0.02406 0.13932 0.15130 0.15728 0.15956 0.16000 0.16013 0.16088 0.18940 0.21413 0.22006 0.22991 0.23504 0.23956 0.24740 0.24886 0.24999 0.25002 0.25204 0.26300 0.27416 0.29506 0.32952 0.33211 0.34787 0.35010 0.35042 0.35048 0.35094 0.35336 0.35941 0.40469 0.41151 0.42535 0.42692 0.43156 0.46000 0.46398 0.46481 0.46665 0.46799 0.47175 0.47918 0.48483 0.52761 0.77983 RFO step: Lambda=-5.22704309D-07. 1 2 0.00129306 0.00000099 0.00000042 0.00000004 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 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 3.41197 3.41318 3.42671 2.65821 2.66775 2.43417 2.74577 2.67528 2.67556 2.67342 2.68387 2.66126 2.66081 2.65130 2.06552 2.64895 2.06847 2.66180 2.06412 2.66194 2.06391 2.68559 2.06927 2.68856 2.07030 2.10146 2.00353 2.10197 2.11158 2.06288 2.00566 2.14753 2.12999 2.07808 2.08105 2.12406 2.07906 2.08001 2.12411 2.07134 2.07926 2.13259 2.07461 2.10106 2.10751 2.05942 2.10605 2.11772 2.05946 2.10623 2.11748 2.07374 2.07302 2.13643 2.09565 2.12145 2.06609 2.09056 2.12238 2.07025 2.01027 2.16870 2.10422 1.69679 -1.57181 3.11550 -0.03046 3.14075 -0.00042 -0.11789 3.02407 -3.13596 0.00600 0.11427 -3.02492 3.13163 -0.00756 3.13926 -0.00340 0.00198 -3.14068 -3.13951 0.00154 -0.00258 3.13847 3.13989 0.00089 -0.00207 -3.14107 -3.13408 0.00231 0.00510 3.14149 -0.00002 3.14093 -3.14051 0.00044 0.00120 -3.14076 -3.13985 0.00138 -3.13989 -0.00053 -0.00091 3.13846 3.13841 -0.00096 0.00206 -3.13731 3.14070 -0.00130 -0.00028 3.14091 -3.14134 0.00070 0.00061 -3.14054 -0.00002 -0.00003 -0.00014 -0.00010 0.00012 0.00018 0.00029 0.00007 0.00008 -0.00003 0.00002 -0.00006 -0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00007 -0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00005 0.00000 -0.00006 0.00006 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00011 0.00012 -0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00014 -0.00007 0.00019 -0.00006 0.00021 -0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00001 -0.00006 0.00007 0.00000 -0.00008 0.00007 0.00000 -0.00007 0.00007 -0.00004 -0.00003 0.00008 -0.00002 0.00004 -0.00002 -0.00008 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00003 -0.00004 0.00007 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00009 0.00003 0.00010 0.00005 -0.00013 -0.00004 0.00022 0.00035 -0.00003 -0.00005 0.00000 -0.00002 0.00006 0.00004 0.00002 0.00001 0.00008 0.00008 0.00000 -0.00001 -0.00012 -0.00014 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00006 0.00003 0.00007 0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00009 0.00006 -0.00007 -0.00007 0.00006 -0.00009 0.00004 0.00002 -0.00002 -0.00040 -0.00035 0.00044 0.00020 0.00080 0.00027 0.00032 -0.00012 -0.00002 -0.00014 -0.00012 0.00015 -0.00005 -0.00005 -0.00003 0.00002 0.00009 0.00001 0.00009 -0.00008 0.00005 -0.00008 0.00012 -0.00015 -0.00018 0.00036 -0.00006 -0.00023 -0.00025 0.00001 0.00024 -0.00029 0.00029 -0.00001 -0.00034 0.00032 0.00003 -0.00018 0.00038 -0.00020 -0.00019 0.00008 0.00011 0.00028 -0.00027 -0.00001 0.00023 -0.00024 0.00001 0.00012 0.00018 -0.00030 0.00003 0.00001 -0.00004 0.00011 0.00020 -0.00031 -0.00065 0.00066 -0.00001 -0.00239 -0.00178 0.00105 0.00149 0.00125 0.00088 0.00068 0.00053 0.00008 -0.00007 -0.00051 -0.00051 0.00012 0.00012 0.00011 0.00009 -0.00032 -0.00033 0.00019 0.00068 0.00065 0.00114 -0.00012 -0.00008 0.00003 0.00007 -0.00013 -0.00014 -0.00013 -0.00014 -0.00035 -0.00046 -0.00033 -0.00045 -0.00031 -0.00055 -0.00080 -0.00105 -0.00002 -0.00005 -0.00006 -0.00008 0.00007 0.00010 0.00008 0.00010 0.00033 0.00068 0.00044 0.00079 0.00004 -0.00034 0.00027 -0.00011 0.00010 0.00007 -0.00026 -0.00042 0.00063 0.00014 0.00101 0.00025 0.00029 -0.00017 -0.00005 -0.00013 -0.00011 0.00017 -0.00005 -0.00002 -0.00004 0.00000 0.00007 0.00000 0.00007 -0.00008 0.00004 -0.00009 0.00011 -0.00013 -0.00016 0.00039 -0.00003 -0.00030 -0.00026 -0.00005 0.00031 -0.00029 0.00022 0.00007 -0.00035 0.00024 0.00010 -0.00022 0.00035 -0.00013 -0.00022 0.00012 0.00009 0.00021 -0.00022 0.00001 0.00016 -0.00019 0.00003 0.00009 0.00014 -0.00024 0.00003 0.00003 -0.00006 0.00008 0.00020 -0.00028 -0.00059 0.00056 0.00002 -0.00229 -0.00173 0.00093 0.00145 0.00147 0.00123 0.00064 0.00047 0.00008 -0.00009 -0.00045 -0.00046 0.00014 0.00013 0.00019 0.00017 -0.00032 -0.00035 0.00007 0.00055 0.00062 0.00110 -0.00012 -0.00010 0.00005 0.00007 -0.00015 -0.00014 -0.00014 -0.00013 -0.00028 -0.00043 -0.00026 -0.00040 -0.00031 -0.00053 -0.00079 -0.00102 -0.00003 -0.00006 -0.00005 -0.00008 0.00007 0.00010 0.00006 0.00009 0.00036 0.00059 0.00050 0.00073 -0.00003 -0.00028 0.00018 -0.00006 3.41207 3.41325 3.42645 2.65779 2.66839 2.43431 2.74678 2.67553 2.67585 2.67325 2.68382 2.66113 2.66070 2.65147 2.06546 2.64894 2.06843 2.66181 2.06419 2.66194 2.06398 2.68551 2.06931 2.68848 2.07041 2.10132 2.00337 2.10235 2.11155 2.06258 2.00540 2.14748 2.13030 2.07779 2.08126 2.12413 2.07871 2.08025 2.12422 2.07112 2.07960 2.13246 2.07440 2.10118 2.10760 2.05962 2.10583 2.11773 2.05962 2.10604 2.11751 2.07383 2.07316 2.13619 2.09567 2.12148 2.06603 2.09064 2.12257 2.06997 2.00968 2.16926 2.10424 1.69450 -1.57354 3.11642 -0.02901 -3.14097 0.00081 -0.11725 3.02454 -3.13588 0.00591 0.11381 -3.02539 3.13177 -0.00743 3.13946 -0.00323 0.00166 -3.14102 -3.13944 0.00209 -0.00196 3.13957 3.13977 0.00079 -0.00202 -3.14100 -3.13423 0.00217 0.00497 3.14137 -0.00030 3.14051 -3.14077 0.00004 0.00089 -3.14130 -3.14064 0.00036 -3.13992 -0.00059 -0.00096 3.13837 3.13848 -0.00085 0.00212 -3.13722 3.14106 -0.00072 0.00022 -3.14155 -3.14138 0.00042 0.00079 -3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000047 0.004240 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.677317e-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 4 4 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 17 17 9 10 15 7 8 6 18 9 10 11 12 13 14 16 19 17 20 15 21 15 22 18 23 18 24 1.8055 1.8062 1.8133 1.4067 1.4117 1.2881 1.453 1.4157 1.4158 1.4147 1.4202 1.4083 1.408 1.403 1.093 1.4018 1.0946 1.4086 1.0923 1.4086 1.0922 1.4212 1.095 1.4227 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 4 4 9 4 4 11 1 1 7 2 2 7 8 8 16 8 8 17 9 9 15 10 10 15 3 3 13 11 11 18 12 12 18 6 6 16 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 18 9 10 10 11 12 12 7 13 13 7 14 14 16 19 19 17 20 20 15 21 21 15 22 22 13 14 14 18 23 23 18 24 24 16 17 17 120.4045 114.7936 120.4338 120.9844 118.1941 114.9157 123.0444 122.0394 119.0653 119.2352 121.6995 119.1214 119.1758 121.7027 118.6791 119.1327 122.1882 118.8666 120.3819 120.7515 117.9959 120.6675 121.3364 117.9983 120.6781 121.3229 118.8163 118.7752 122.4084 120.0717 121.5503 118.378 119.7803 121.6033 118.6163 115.18 124.2572 120.5628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 8 8 7 7 5 5 4 4 10 10 4 4 9 9 4 4 12 12 4 4 11 11 1 1 7 7 2 2 7 7 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 12 12 24 4 4 4 4 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 7 7 8 8 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 9 10 11 12 16 17 1 13 1 13 2 14 2 14 16 19 16 19 17 20 17 20 15 21 15 21 15 22 15 22 18 23 18 23 18 24 18 24 3 14 3 14 3 13 3 13 6 17 6 17 6 16 6 97.2189 -90.058 178.5048 -1.745 -180.0485 -0.0242 -6.7547 173.2665 -179.6774 0.3438 6.547 -173.3152 179.4289 -0.4333 179.8665 -0.1947 0.1136 -179.9476 -179.8804 0.0882 -0.1478 179.8209 179.9026 0.051 -0.1187 -179.9702 -179.5698 0.1323 0.2923 179.9944 -0.0012 179.9623 -179.9381 0.0254 0.0686 -179.9524 -179.9 0.0791 -179.9026 -0.0301 -0.0521 179.8204 179.8179 -0.0547 0.1178 -179.7548 179.9487 -0.0746 -0.0159 -180.0393 -179.9856 0.04 0.0347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.49289999999985 AuxInfo=1/0/N:16,17,11,12,13,14,15,18,8,9,10,7,3,1,2,6,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1/rA:24ClClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4;s4;s1s7;s2s7;s8;s8;s9;s10;s3s13s14;s11;s12;s6s16s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.438095 0.000000 5.384313 5.384373 0.000000 2.983798 2.984078 5.876449 0.000000 6.871162 7.714736 10.251395 6.129772 0.000000 6.763579 6.761072 9.761039 5.523864 1.239981 0.000000 2.723418 2.723591 4.491608 1.384841 6.874026 6.288369 0.000000 3.508325 3.509166 6.620602 1.361079 4.798554 4.162786 2.349983 0.000000 1.725786 4.014743 4.000196 2.390671 7.219645 6.843823 1.385391 3.190366 0.000000 4.014647 1.725832 4.000262 2.390732 7.588812 6.842715 1.385439 3.190720 2.416170 0.000000 4.424686 4.425442 8.003551 2.386729 4.296762 3.669637 3.636820 1.394822 4.446656 4.446932 0.000000 3.784763 3.784462 6.239210 2.386875 4.298029 3.670076 2.702290 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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AuxInfo=1/0/N:16,17,11,12,13,14,15,18,8,9,10,7,3,1,2,6,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1/rA:24ClClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4;s4;s1s7;s2s7;s8;s8;s9;s10;s3s13s14;s11;s12;s6s16s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557247 0.000000 5.549354 5.548152 0.000000 3.031881 3.045901 6.027975 0.000000 7.620450 7.392686 10.690418 6.379816 0.000000 7.104558 6.893785 10.546754 5.650578 1.288108 0.000000 2.783470 2.784952 4.626980 1.406664 7.078971 6.552453 0.000000 3.650127 3.552048 6.933223 1.411715 4.977864 4.243903 2.445749 0.000000 1.805538 4.094790 4.084959 2.449565 7.722373 7.279652 1.415697 3.376622 0.000000 4.093704 1.806179 4.084414 2.456404 7.622355 7.188213 1.415847 3.328878 2.429574 0.000000 4.535973 4.434691 8.279233 2.382666 4.753624 3.730533 3.691420 1.414710 4.594047 4.549400 0.000000 4.024795 3.872142 6.771456 2.489299 4.192783 3.803915 2.898392 1.420242 3.634914 3.559043 2.479980 0.000000 2.779733 4.631232 2.781099 3.744302 8.759221 8.446301 2.466310 4.666142 1.408280 2.825074 5.948373 4.708580 0.000000 4.630637 2.779283 2.780580 3.748750 8.668420 8.365233 2.466272 4.630566 2.825103 1.408042 5.912974 4.648220 2.468833 0.000000 4.081483 4.081447 1.813335 4.215402 9.166588 8.908413 2.813644 5.145075 2.414456 2.414344 6.474541 5.105875 1.408566 1.408637 0.000000 5.540506 5.389335 9.324269 3.674688 3.574638 2.426515 4.865151 2.423819 5.712576 5.647375 1.403006 2.841589 7.032276 6.977877 7.552546 0.000000 5.133362 4.939229 8.021395 3.745808 2.794039 2.542176 4.298090 2.429874 4.978153 4.888871 2.847626 1.401766 6.025048 5.949072 6.423395 2.469824 0.000000 5.796065 5.604342 9.214242 4.203501 2.310876 1.452997 5.108748 2.794068 5.872728 5.788567 2.446692 2.443392 7.067244 6.995314 7.533329 1.421152 1.422726 0.000000 4.727271 4.674759 8.587788 2.562336 5.727119 4.615912 3.968294 2.168342 4.859110 4.836319 1.093026 3.457069 6.231290 6.213141 6.776204 2.190194 3.939995 3.452451 0.000000 3.846656 3.714346 5.847085 2.754033 4.887393 4.710197 2.591759 2.188082 3.149121 3.075836 3.466504 1.094587 3.979485 3.919493 4.279835 3.936025 2.175350 3.442602 4.349901 0.000000 2.917401 5.723505 2.925127 4.624184 9.393346 9.123972 3.455019 5.494478 2.178423 3.917358 6.733574 5.489755 1.092287 3.459081 2.185736 7.780008 6.737519 7.784430 7.005043 4.753477 0.000000 5.722800 2.916358 2.923945 4.630568 9.244002 8.991611 3.454964 5.441297 3.917270 2.178225 6.678462 5.398601 3.458869 1.092172 2.185562 7.693317 6.617751 7.669283 6.976550 4.665153 4.363011 0.000000 6.389641 6.243658 10.362439 4.565719 3.863113 2.583815 5.838556 3.431626 6.683420 6.621435 2.185227 3.935949 8.033544 7.980626 8.576293 1.095013 3.448462 2.167485 2.558238 5.030506 8.764893 8.679359 0.000000 5.760624 5.551069 8.228399 4.664525 2.495649 2.775665 4.995673 3.438375 5.556501 5.459526 3.942616 2.185114 6.437611 6.351299 6.770888 3.450421 1.095555 2.171962 5.035249 2.535567 7.088572 6.950353 4.331888 0.000000 0.5337090 0.1537593 0.1409740 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= 205 205 205 205 205 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8778 NPrTT= 43758 LenC2= 7312 LenP2D= 23154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.08D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 204 204 204 204 204 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2044.73470269551 -2044.81825206713 -0.083549371622 -2044.89264999961 -0.074397932476 -2043.14756027939 1.745089720221 -2044.70050275870 -1.552942479314 -2044.96826370665 -0.267760947952 -2045.00147209984 -0.033208393188 -2045.00388986424 -0.002417764401 -2045.00439263843 -0.000502774189 -2045.00443928801 -0.000046649576 -2045.00444090598 -0.000001617971 -2045.00459951417 -0.000158608195 -2045.00459985116 -0.000000336994 -2045.00459955910 0.000000292062 -2045.00460007123 -0.000000512122 -2045.00460007766 -0.000000006433 -2045.00460007863 -0.000000000970 -2045.00460007872 -0.000000000092 -2045.00460007877 -0.000000000053 -2045.00460007880 -0.000000000027 -2045.00460008 20 2.039543428337e+03 -7.996189518778e+03 2.328506075986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905404. IVT= 161590 IEndB= 161590 NGot= 2818572288 MDV= 2543775933 LenX= 2543775933 LenY= 2543728836 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19649469e+00 1.54433624e-01 -2.32866989e-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 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.017746469 -0.023862519 -0.019689743 -0.015244519 0.032371625 -0.000181064 0.034511095 -0.009021344 0.021359526 0.016077799 0.011797359 -0.035901094 -0.029525471 -0.048907318 -0.001201830 -0.034593529 0.034706232 0.032965010 -0.017457683 0.004513705 -0.010698463 -0.015389563 -0.005270470 0.017360599 0.023348293 0.005004214 0.015309548 0.022483770 -0.015453835 0.008259346 -0.000505155 0.004773199 -0.011625296 -0.006272575 -0.004797373 0.016675681 0.008009737 -0.014408832 -0.000021042 0.009221372 0.010551809 0.008698079 -0.026430494 0.006875508 -0.016041088 -0.003624529 0.005670428 -0.011019562 0.004061226 -0.001657732 0.008932715 0.044010309 0.007465157 -0.021487917 0.002112588 0.001188660 -0.004863247 0.007795532 -0.000145797 -0.001668593 0.001076533 -0.003911382 -0.000728785 0.001454757 0.003446417 0.001807619 -0.005079975 0.000504702 -0.000740741 -0.002293051 -0.001432410 0.004500343 0.048907318 0.016787315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2045.05549379991 -2045.05552692757 -0.000033127662 -2045.05551095475 0.000015972822 -2045.05552982544 -0.000018870688 -2045.05553110795 -0.000001282515 -2045.05553121679 -0.000000108835 -2045.05553124922 -0.000000032438 -2045.05553125224 -0.000000003017 -2045.05553125228 -0.000000000036 -2045.05553125227 0.000000000003 -2045.05553125 10 2.038117131459e+03 -7.903215649141e+03 2.282841670087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905404. IVT= 161590 IEndB= 161590 NGot= 2818572288 MDV= 2543775933 LenX= 2543775933 LenY= 2543728836 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741893 -100.741233 -100.737034 -18.848972 -18.797032 -14.091799 -10.025437 -10.015836 -10.015549 -10.013519 -10.012477 -9.966537 -9.966452 -9.952112 -9.945506 -9.944304 -9.944070 -9.939735 -9.220652 -9.219985 -9.215950 -7.046940 -7.046287 -7.042045 -7.032571 -7.031915 -7.031867 -7.031176 -7.027848 -7.027399 -1.034788 -1.026361 -0.869948 -0.831095 -0.827278 -0.817121 -0.776113 -0.746308 -0.720629 -0.713984 -0.705534 -0.645956 -0.602860 -0.599672 -0.579786 -0.553436 -0.533558 -0.500041 -0.482744 -0.466375 -0.449491 -0.445685 -0.433976 -0.429180 -0.418189 -0.410285 -0.403988 -0.397413 -0.391026 -0.380563 -0.375300 -0.371113 -0.350464 -0.348160 -0.333969 -0.318011 -0.317650 -0.305961 -0.304562 -0.296280 -0.293949 -0.264977 -0.260183 -0.253826 -0.239131 -0.173637 -0.143145 -0.093424 -0.091063 -0.084841 -0.070902 -0.039437 -0.028888 -0.024326 0.037582 0.043085 0.075964 0.079690 0.102405 0.117869 0.124172 0.129580 0.133491 0.135152 0.148021 0.162809 0.168252 0.186530 0.194625 0.206481 0.229330 0.239903 0.242908 0.246993 0.250902 0.274562 0.278610 0.293989 0.301072 0.308529 0.309438 0.314816 0.317652 0.326763 0.331165 0.338196 0.347840 0.349940 0.357220 0.359354 0.370301 0.372899 0.380874 0.387475 0.392382 0.398969 0.406440 0.410949 0.421842 0.437553 0.440630 0.442441 0.470284 0.476819 0.490983 0.505553 0.518044 0.537827 0.545862 0.549595 0.568037 0.572884 0.594500 0.600267 0.605999 0.619687 0.630121 0.657803 0.661602 0.669459 0.669985 0.684255 0.688881 0.706092 0.709707 0.728901 0.737634 0.745221 0.789085 0.797780 0.848923 0.862557 0.870365 0.876730 0.895230 0.929494 0.931660 0.934176 0.962437 0.993447 1.002973 1.016703 1.026227 1.066332 1.122367 1.142010 1.148241 1.188089 1.215519 1.234546 1.315401 1.346544 1.382017 1.451445 1.585894 1.772238 5.839133 5.847679 5.855670 5.867827 5.869331 5.871696 5.882504 5.889093 5.893749 8.726128 8.835516 8.855054 22.200012 22.248338 22.459901 22.492616 22.513489 22.538882 22.589288 22.593578 22.618749 22.673809 22.725092 22.738600 31.441621 41.457986 41.534308 217.617432 217.746917 217.772165 137.016842 137.016848 137.016873 29.115091 29.117612 22.047163 15.955445 15.955285 15.955483 15.957274 15.956582 15.953799 15.954114 15.953320 15.954297 15.954717 15.954694 15.954207 21.398518 21.398519 21.398212 20.478796 20.478773 20.478790 20.498045 20.498049 20.498518 20.498568 20.497864 20.497991 2.542561 2.575721 1.844577 2.523930 2.377105 1.822319 2.709050 1.998588 1.715662 2.124212 2.077950 2.136094 1.726919 1.844839 1.822910 1.841785 1.361625 1.414964 1.713479 1.577909 2.054054 1.942107 1.706934 1.276404 1.328614 1.283448 1.474321 1.997137 1.710270 1.878482 1.758746 1.654751 1.731969 1.613430 2.026957 1.938050 1.764765 2.420349 2.424317 2.462812 2.283426 1.159181 1.803015 1.919636 1.821096 2.461808 2.220659 1.596555 1.787450 2.779756 1.423754 1.874369 2.814539 2.788241 2.186175 2.243207 1.833942 1.541166 1.507104 1.381105 1.562656 1.763149 1.747615 1.377384 2.063003 1.155104 2.094489 1.013912 2.044052 1.779799 1.829869 1.225066 1.453326 2.145198 1.471091 1.308843 1.404025 1.448142 1.604741 1.460639 1.656021 2.400983 2.145590 1.579806 1.682485 2.042091 1.578767 1.831368 1.872167 2.020706 1.673403 1.943000 2.041976 2.203049 1.580652 2.262865 2.254999 2.136349 1.653127 1.899719 2.169219 1.638727 2.402469 1.823625 2.476478 1.904260 3.668009 1.934921 2.506631 2.422662 2.032414 2.737095 3.116269 3.232061 2.630602 2.589399 2.920205 2.303408 2.636117 2.900249 2.927443 2.811441 2.735971 3.015825 2.356711 2.598978 2.359127 2.685503 2.925235 2.607209 2.746251 2.553560 2.991666 2.718633 2.854689 2.923939 3.040001 2.921922 3.092612 3.277533 3.052174 3.075219 2.970871 3.028834 3.048816 3.489633 3.505568 2.670416 2.988162 3.077680 2.893565 3.252025 3.762240 3.216380 4.835964 5.497697 16.517315 16.514795 16.513338 16.579969 16.529511 16.555327 16.564944 16.533554 16.506046 34.825139 34.897522 34.917817 57.406460 57.408817 57.406494 57.408747 57.407581 57.406378 57.395461 57.393958 57.396385 57.398459 57.384928 57.383063 80.066053 105.848562 105.839918 561.858494 562.003624 562.029622 2.038117131459D+03 PT4726.300S 2017-08-28T12:09:33.000+02:00 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 Cl Cl Cl O O N C C C C C C C C C C C C H H H H H H 0.059396 0.058196 0.029646 -0.249178 -0.157809 0.000376 0.588498 0.362084 -0.305684 -0.305743 -0.353505 -0.311612 -0.203924 -0.204242 -0.177506 -0.334049 -0.393966 0.292226 0.266601 0.269260 0.283233 0.283116 0.254205 0.250380 0.00000 -14.09180 -10.02544 -10.01584 -10.01555 -10.01352 -10.01248 -9.96654 -9.96645 -9.95211 -9.94551 -9.94430 -9.94407 -9.93973 -9.22065 -9.21998 -9.21595 -7.04694 -7.04629 -7.04205 -7.03257 -7.03191 -7.03187 -7.03118 -7.02785 -7.02740 -1.03479 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22399 0.97508 1.00946 1.09633 0.92493 1.79937 1.79155 1.79614 0.22734 0.22804 0.22793 0.88281 0.78267 0.83800 0.87691 0.72813 0.83142 0.74385 1.22399 0.97510 1.00942 1.09622 0.92557 1.79924 1.78518 1.80263 0.22733 0.22867 0.22728 0.88132 0.70006 0.92226 0.87367 0.61602 0.94590 0.74384 1.22400 0.97480 1.01011 1.09283 0.92727 1.78557 1.80285 1.79884 0.22864 0.22712 0.22781 0.70502 0.92654 0.87155 0.62703 0.94885 0.89060 1.13226 0.85940 0.94069 0.90976 0.96009 1.30607 1.18536 0.14962 0.44199 0.37770 1.13275 0.85890 0.99255 0.93013 1.40868 0.91669 0.95333 0.48744 0.32760 0.21825 1.16036 0.82956 0.94907 0.84130 1.06480 0.73687 0.90897 0.24622 0.21202 0.05507 1.17433 0.81398 0.76276 0.26591 0.80366 0.91268 0.84544 0.06868 -0.24490 0.07195 1.17454 0.81398 0.78622 0.30966 0.77764 0.81361 0.91443 -0.10133 0.15743 -0.03087 1.17445 0.81390 0.74297 0.71160 0.89426 0.83278 0.82235 0.07050 0.00966 0.17379 1.17445 0.81390 0.74300 0.70635 0.89258 0.78717 0.86978 0.07098 -0.00272 0.18684 1.17433 0.81412 0.75013 0.55288 0.90305 0.80444 0.92751 0.02210 0.22573 0.17704 1.17433 0.81411 0.75248 0.51583 0.94576 0.80507 0.88533 0.10359 0.22674 0.06672 1.17434 0.81406 0.75144 0.52064 0.87461 0.93321 0.82070 0.06116 0.13779 0.13282 1.17434 0.81406 0.75136 0.52091 0.87392 0.91219 0.84256 0.05939 0.08013 0.19262 1.17448 0.81401 0.74940 0.66130 0.77822 0.92827 0.83295 0.01334 -0.00464 0.15303 1.17443 0.81404 0.76072 0.55502 0.94835 0.74584 0.90161 0.08893 0.19991 0.08414 1.17440 0.81404 0.75630 0.56148 0.90830 0.75461 0.93889 0.01726 0.19622 0.15361 1.17441 0.81395 0.77179 0.38991 0.85248 0.82226 0.90569 0.00537 0.19384 -0.06318 0.50933 0.22062 0.51087 0.22935 0.50491 0.20514 0.50495 0.20503 0.50867 0.22533 0.50596 0.21847 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 Cl Cl Cl O O N C C C C C C C C C C C C H H H H H H 0.016069 0.016300 -0.013277 -0.262945 -0.226328 -0.004236 0.525517 0.384693 -0.246269 -0.242345 -0.351329 -0.289953 -0.220775 -0.221488 -0.100357 -0.273000 -0.275107 0.133475 0.270048 0.259771 0.289950 0.290016 0.265993 0.275577 0.00000 1.90986723e+00 1.07703807e-01 -4.26460769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8544 0.2738 -1.0840 4.9815 -147.9730 -121.5906 -123.6024 -4.2480 13.4968 0.3641 -16.9177 9.4647 7.4530 -4.2480 13.4968 0.3641 8.8308 -3.9013 -19.5052 -44.9988 20.4426 -74.2457 -52.2575 8.0804 -1.9708 7.2691 -8529.8223 -1364.0586 -996.5071 19.0108 289.6984 106.0710 -100.7266 -18.3502 -124.3894 -1394.7484 -1473.6385 -392.1854 10.0661 -16.8689 27.1305 0 -2045.0555313 5.843E-9 9.591E-5 -12.5778924,7.0368015,5.5410909,-3.1582497,10.0345706,0.2707012 C01 [X(C12H6Cl3N1O2)] 1.9098672 0.1077038 -0.4264608 @ -0.000010673 0.000030391 0.000007802 -0.000016804 -0.000036795 -0.000028493 -0.000126189 0.000026669 -0.000061311 0.000179296 0.000106715 0.000032691 -0.000015910 -0.000043233 0.000180223 -0.000291341 0.000041101 -0.000172321 -0.000197632 -0.000030659 -0.000175010 -0.000174282 -0.000109806 0.000033063 0.000124216 -0.000148535 0.000049554 0.000127606 0.000120832 0.000100716 0.000120164 0.000013630 -0.000050710 0.000000660 -0.000024006 0.000043255 -0.000088400 0.000111683 0.000003894 -0.000083878 -0.000072412 -0.000074250 0.000200487 -0.000034456 0.000102105 -0.000063681 0.000009614 0.000007440 0.000074170 0.000046439 -0.000100848 0.000320751 -0.000032618 0.000077240 -0.000032176 -0.000014986 0.000003333 -0.000006882 0.000044731 0.000008061 -0.000001854 -0.000018172 -0.000004920 -0.000001781 0.000027047 -0.000000142 -0.000002637 0.000008425 0.000006216 -0.000033230 -0.000021598 0.000012411 296.49289999999985 AuxInfo=1/0/N:16,17,11,12,13,14,15,18,8,9,10,7,3,1,2,6,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1/rA:24ClClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4;s4;s1s7;s2s7;s8;s8;s9;s10;s3s13s14;s11;s12;s6s16s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000119535 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H6Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.49289999999985 0 1 AuxInfo=1/0/N:16,17,11,12,13,14,15,18,8,9,10,7,3,1,2,6,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1/rA:24ClClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4;s4;s1s7;s2s7;s8;s8;s9;s10;s3s13s14;s11;s12;s6s16s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17077.inp" -scrdir="/scratch/" chk=000119535-Freq.chk nprocshared=8 mem=21GB #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 000119535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000302 0.000101 0.091933 0.035265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.239257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.2013279934 216 492 216 76 76 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 24 24 24 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 0 296.49289999999985 AuxInfo=1/0/N:16,17,11,12,13,14,15,18,8,9,10,7,3,1,2,6,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1/rA:24ClClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4;s4;s1s7;s2s7;s8;s8;s9;s10;s3s13s14;s11;s12;s6s16s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.557247 0.000000 5.549354 5.548152 0.000000 3.031880 3.045901 6.027975 0.000000 7.620451 7.392686 10.690418 6.379816 0.000000 7.104558 6.893785 10.546754 5.650578 1.288108 0.000000 2.783470 2.784951 4.626979 1.406665 7.078972 6.552454 0.000000 3.650126 3.552048 6.933223 1.411714 4.977865 4.243903 2.445748 0.000000 1.805538 4.094790 4.084958 2.449566 7.722373 7.279652 1.415698 3.376622 0.000000 4.093703 1.806180 4.084413 2.456404 7.622356 7.188214 1.415846 3.328878 2.429573 0.000000 4.535972 4.434691 8.279232 2.382665 4.753625 3.730534 3.691420 1.414710 4.594047 4.549400 0.000000 4.024795 3.872142 6.771456 2.489300 4.192784 3.803915 2.898393 1.420243 3.634915 3.559044 2.479980 0.000000 2.779733 4.631231 2.781099 3.744302 8.759221 8.446301 2.466310 4.666141 1.408279 2.825074 5.948372 4.708580 0.000000 4.630637 2.779283 2.780579 3.748750 8.668421 8.365233 2.466271 4.630566 2.825103 1.408042 5.912973 4.648220 2.468833 0.000000 4.081482 4.081447 1.813335 4.215402 9.166588 8.908413 2.813644 5.145074 2.414455 2.414343 6.474540 5.105875 1.408565 1.408638 0.000000 5.540505 5.389335 9.324268 3.674687 3.574639 2.426516 4.865151 2.423819 5.712576 5.647375 1.403006 2.841589 7.032275 6.977876 7.552546 0.000000 5.133362 4.939229 8.021395 3.745807 2.794040 2.542176 4.298089 2.429874 4.978152 4.888871 2.847626 1.401766 6.025047 5.949072 6.423394 2.469825 0.000000 5.796065 5.604342 9.214242 4.203501 2.310877 1.452997 5.108748 2.794068 5.872728 5.788568 2.446693 2.443393 7.067244 6.995314 7.533329 1.421153 1.422726 0.000000 4.727271 4.674759 8.587787 2.562336 5.727120 4.615912 3.968295 2.168342 4.859110 4.836319 1.093025 3.457069 6.231290 6.213141 6.776204 2.190194 3.939995 3.452451 0.000000 3.846655 3.714346 5.847085 2.754033 4.887394 4.710197 2.591758 2.188081 3.149121 3.075836 3.466504 1.094587 3.979485 3.919493 4.279835 3.936025 2.175350 3.442603 4.349901 0.000000 2.917401 5.723505 2.925126 4.624184 9.393347 9.123972 3.455019 5.494477 2.178423 3.917357 6.733573 5.489755 1.092288 3.459081 2.185735 7.780008 6.737519 7.784430 7.005043 4.753476 0.000000 5.722801 2.916357 2.923945 4.630568 9.244002 8.991611 3.454964 5.441297 3.917271 2.178224 6.678461 5.398601 3.458870 1.092172 2.185563 7.693317 6.617751 7.669283 6.976550 4.665152 4.363011 0.000000 6.389640 6.243658 10.362438 4.565718 3.863114 2.583815 5.838556 3.431626 6.683420 6.621435 2.185227 3.935949 8.033543 7.980625 8.576292 1.095013 3.448462 2.167484 2.558238 5.030506 8.764893 8.679359 0.000000 5.760624 5.551069 8.228398 4.664524 2.495649 2.775665 4.995673 3.438375 5.556501 5.459526 3.942616 2.185114 6.437611 6.351299 6.770888 3.450421 1.095555 2.171962 5.035249 2.535567 7.088572 6.950353 4.331888 0.000000 C12H6Cl3NO2 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 0 296.49289999999985 AuxInfo=1/0/N:16,17,11,12,13,14,15,18,8,9,10,7,3,1,2,6,5,4/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1/rA:24ClClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s4;s4;s1s7;s2s7;s8;s8;s9;s10;s3s13s14;s11;s12;s6s16s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5337090 0.1537593 0.1409740 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= 8778 NPrTT= 43758 LenC2= 7312 LenP2D= 23154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.08D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2044.81241050742 -2044.89230050401 -0.079889996591 -2044.86733890350 0.024961600514 -2043.90082615023 0.966512753270 -2043.90123792257 -0.000411772337 -2044.43755103838 -0.536313115813 -2044.64078899006 -0.203237951678 -2044.69947183532 -0.058682845261 -2042.24811491881 2.451356916511 -2044.84342234278 -2.595307423973 -2044.94757028625 -0.104147943473 -2045.03427406093 -0.086703774675 -2045.05480764715 -0.020533586229 -2045.05543401594 -0.000626368786 -2045.05556513233 -0.000131116391 -2045.05558938948 -0.000024257146 -2045.05559387735 -0.000004487873 -2045.05559408094 -0.000000203591 -2045.05559415220 -0.000000071254 -2045.05559415866 -0.000000006467 -2045.05559415992 -0.000000001257 -2045.05559415998 -0.000000000057 -2045.05559415994 0.000000000039 -2045.05559416 23 2.038116807722e+03 -7.903214883126e+03 2.282841153251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905752. IVT= 161938 IEndB= 161938 NGot= 2818572288 MDV= 2543775585 LenX= 2543775585 LenY= 2543728488 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279751302. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.42D-14 1.33D-09 XBig12= 8.12D+02 2.16D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.42D-14 1.33D-09 XBig12= 2.53D+02 3.76D+00. 72 vectors produced by pass 2 Test12= 1.42D-14 1.33D-09 XBig12= 1.35D+00 1.57D-01. 72 vectors produced by pass 3 Test12= 1.42D-14 1.33D-09 XBig12= 2.89D-03 7.49D-03. 71 vectors produced by pass 4 Test12= 1.42D-14 1.33D-09 XBig12= 7.72D-07 9.18D-05. 25 vectors produced by pass 5 Test12= 1.42D-14 1.33D-09 XBig12= 1.49D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 1.42D-14 1.33D-09 XBig12= 6.06D-14 5.40D-08. 1 vectors produced by pass 7 Test12= 1.42D-14 1.33D-09 XBig12= 1.85D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 388 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.299 -0.791 142.927 -6.275 -2.364 134.167 524.435 -6.561 275.790 26.293 -11.458 319.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.500S 2017-08-28T12:12:24.000+02:00 -100.74193 -100.74126 -100.73704 -18.84898 -18.79702 -14.09179 -10.02545 -10.01584 -10.01556 -10.01350 -10.01248 -9.96654 -9.96646 -9.95210 -9.94549 -9.94430 -9.94406 -9.93973 -9.22068 -9.22001 -9.21595 -7.04697 -7.04631 -7.04205 -7.03260 -7.03194 -7.03190 -7.03120 -7.02785 -7.02740 -1.03479 -1.02635 -0.86995 -0.83111 -0.82728 -0.81712 -0.77612 -0.74630 -0.72062 -0.71399 -0.70554 -0.64595 -0.60285 -0.59968 -0.57979 -0.55343 -0.53355 -0.50005 -0.48274 -0.46637 -0.44949 -0.44569 -0.43399 -0.42917 -0.41819 -0.41028 -0.40398 -0.39742 -0.39102 -0.38056 -0.37530 -0.37111 -0.35048 -0.34816 -0.33397 -0.31800 -0.31765 -0.30598 -0.30457 -0.29630 -0.29396 -0.26497 -0.26019 -0.25383 -0.23912 -0.17363 -0.14314 -0.09343 -0.09107 -0.08484 -0.07089 -0.03943 -0.02890 -0.02434 0.03758 0.04308 0.07597 0.07969 0.10240 0.11787 0.12417 0.12959 0.13349 0.13516 0.14802 0.16274 0.16825 0.18653 0.19463 0.20645 0.22933 0.23990 0.24290 0.24697 0.25092 0.27456 0.27856 0.29398 0.30106 0.30855 0.30944 0.31479 0.31766 0.32678 0.33115 0.33822 0.34786 0.34995 0.35720 0.35937 0.37029 0.37288 0.38088 0.38746 0.39240 0.39897 0.40642 0.41096 0.42186 0.43757 0.44063 0.44246 0.47027 0.47681 0.49095 0.50555 0.51804 0.53784 0.54586 0.54961 0.56802 0.57289 0.59450 0.60027 0.60600 0.61967 0.63011 0.65777 0.66161 0.66943 0.66998 0.68424 0.68887 0.70610 0.70971 0.72890 0.73762 0.74520 0.78910 0.79783 0.84895 0.86257 0.87036 0.87672 0.89522 0.92950 0.93165 0.93417 0.96246 0.99347 1.00296 1.01670 1.02622 1.06634 1.12234 1.14201 1.14823 1.18810 1.21554 1.23457 1.31540 1.34654 1.38202 1.45144 1.58589 1.77222 5.83913 5.84764 5.85564 5.86781 5.86934 5.87170 5.88250 5.88909 5.89375 8.72613 8.83549 8.85505 22.20001 22.24834 22.45990 22.49262 22.51348 22.53889 22.58929 22.59358 22.61874 22.67382 22.72509 22.73861 31.44163 41.45799 41.53430 217.61742 217.74689 217.77215 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 Cl Cl Cl O O N C C C C C C C C C C C C H H H H H H 0.016213 0.016269 -0.013274 -0.262838 -0.226343 -0.004235 0.525016 0.384540 -0.246352 -0.241895 -0.351444 -0.289723 -0.220770 -0.221571 -0.100312 -0.272907 -0.275149 0.133485 0.270046 0.259754 0.289933 0.290033 0.265959 0.275565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O N C C C C C C C C C C C C 0.016213 0.016269 -0.013274 -0.262838 -0.226343 -0.004235 0.525016 0.384540 -0.246352 -0.241895 -0.081398 -0.029969 0.069163 0.068462 -0.100312 -0.006948 0.000416 0.133485 0.00000 -1.89587816e+00 3.60829857e-02 -4.97951550e-01 2.75299052e+02 -7.90753701e-01 1.42927186e+02 -6.27510945e+00 -2.36401638e+00 1.34166821e+02 -1.3505 0.0017 0.0024 0.0028 6.4326 7.8638 13.8646 33.0602 37.1371 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 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 13.7863 33.0555 37.1165 85.7293 88.9344 140.3454 164.2960 165.5048 176.2367 196.0237 212.6735 259.2464 267.4134 331.3961 337.7337 350.2852 400.9113 408.6382 418.8298 483.0825 501.3081 506.6586 542.3540 549.3123 602.0957 612.4388 681.0742 720.1857 735.1925 760.3646 763.8352 811.7740 830.8469 849.3674 854.0401 860.8715 862.9461 976.8173 986.2666 992.3078 1047.4570 1102.3052 1104.7190 1111.8910 1168.6583 1184.0884 1190.2216 1233.6691 1284.3401 1327.8804 1349.1709 1370.3727 1394.2614 1423.0454 1433.7754 1468.5834 1558.0105 1569.6091 1583.7915 1605.1853 3145.7611 3158.2440 3163.8351 3181.7921 3187.7053 3189.3936 17.1263 16.3439 4.5887 12.0379 9.8853 11.3939 11.6050 15.2615 18.4819 4.9194 10.6281 9.4192 12.0541 6.9547 7.2014 31.5226 11.6651 7.9872 3.1336 7.6230 2.7404 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