Gaussian 09 GINC-KIMIK2028 CBGUSER 000074377 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 215.4312999999999 0 1 AuxInfo=1/0/N:8,6,9,5,4,7,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14BrClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27560.inp" -scrdir="/scratch/" chk=000074377.chk nprocshared=4 mem=7GB #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 000074377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 16 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 6 7 8 8 9 7 10 10 5 6 10 7 11 8 12 9 9 13 14 1.89 1.7728 1.249 1.3949 1.3949 1.4542 1.3947 1.0876 1.3948 1.085 1.3948 1.3949 1.0862 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 3 4 4 120.0009 120.0468 119.9522 120.0013 120.6424 119.3562 119.9962 122.7638 117.24 120.0344 119.9632 120.0024 119.9996 120.0373 119.9631 119.9995 120.9358 119.0647 119.6809 121.2985 119.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 3 2 3 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 14 0.0047 -179.9964 -179.9949 0.004 -0.0095 179.9944 179.9901 -0.006 179.9089 -0.0048 -0.0907 179.9956 -179.9845 -0.0047 0.0166 179.9964 0.0142 -179.9966 -179.9894 -0.0003 179.9893 -0.0123 0.0095 -179.9921 -0.0142 179.9873 179.9966 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2442 LenP2D= 8743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 7.94D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01372 0.01916 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.07319 0.10029 0.14590 0.16001 0.16007 0.16045 0.17713 0.21938 0.22561 0.23736 0.24209 0.25006 0.25925 0.26315 0.35133 0.35225 0.35309 0.35534 0.37593 0.42429 0.42504 0.45806 0.46484 0.46581 0.53502 0.87260 RFO step: Lambda=-2.88178046D-06. 1 2 0.00057456 0.00000025 0.00000022 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.70250 3.61576 2.32320 2.69492 2.67779 2.80684 2.65180 2.06632 2.66329 2.06506 2.66940 2.67174 2.06790 2.06648 2.09909 2.02618 2.15791 2.07433 2.08612 2.12274 2.08746 2.08754 2.10819 2.08017 2.08042 2.12260 2.10749 2.09380 2.08190 2.07541 2.10212 2.10566 2.06636 1.99266 2.22416 0.00002 -3.14158 3.14159 -0.00001 -0.00002 -3.14158 -3.14158 0.00004 3.14136 0.00014 -0.00026 -3.14148 3.14157 -0.00002 -0.00001 3.14158 0.00001 -3.14158 3.14157 -0.00003 -3.14158 0.00001 0.00001 -3.14158 -0.00001 3.14159 3.14159 0.00000 -0.00005 0.00029 0.00047 -0.00008 0.00061 -0.00006 0.00052 0.00018 0.00050 0.00010 0.00051 0.00027 0.00007 0.00020 -0.00008 0.00005 0.00003 0.00025 -0.00008 -0.00017 0.00002 0.00008 -0.00010 0.00009 0.00013 -0.00021 -0.00007 0.00003 0.00004 0.00010 -0.00004 -0.00006 -0.00027 0.00012 0.00015 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00019 0.00015 -0.00013 -0.00008 -0.00024 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00004 -0.00001 -0.00002 0.00030 -0.00028 0.00009 0.00009 -0.00018 0.00004 0.00018 -0.00022 0.00007 0.00006 -0.00014 -0.00007 0.00001 0.00006 0.00010 0.00003 -0.00013 -0.00005 0.00025 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00020 -0.00019 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 0.00219 0.00015 -0.00023 0.00110 -0.00050 0.00089 0.00048 0.00094 0.00023 0.00092 0.00052 0.00016 0.00051 -0.00028 -0.00004 0.00033 0.00083 -0.00012 -0.00071 0.00001 0.00042 -0.00043 0.00032 0.00047 -0.00079 -0.00018 0.00006 0.00012 0.00042 -0.00018 -0.00024 -0.00118 0.00036 0.00082 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00093 0.00199 0.00031 -0.00036 0.00102 -0.00074 0.00091 0.00047 0.00093 0.00022 0.00091 0.00045 0.00012 0.00051 -0.00031 0.00026 0.00005 0.00092 -0.00003 -0.00088 0.00005 0.00060 -0.00065 0.00040 0.00053 -0.00093 -0.00025 0.00007 0.00018 0.00052 -0.00015 -0.00037 -0.00123 0.00060 0.00062 -0.00004 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00018 0.00020 -0.00015 0.00023 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.70157 3.61775 2.32350 2.69455 2.67880 2.80610 2.65271 2.06679 2.66422 2.06528 2.67030 2.67219 2.06802 2.06698 2.09879 2.02644 2.15796 2.07524 2.08609 2.12185 2.08751 2.08814 2.10754 2.08057 2.08095 2.12167 2.10724 2.09388 2.08207 2.07593 2.10197 2.10529 2.06514 1.99326 2.22479 -0.00001 3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14157 0.00001 3.14118 0.00034 -0.00041 -3.14125 -3.14159 0.00000 -0.00001 3.14158 -0.00001 3.14158 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000607 0.000176 0.002774 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.314983e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 6 7 8 8 9 7 10 10 5 6 10 7 11 8 12 9 9 13 14 1.9593 1.9134 1.2294 1.4261 1.417 1.4853 1.4033 1.0934 1.4094 1.0928 1.4126 1.4138 1.0943 1.0935 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 6 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 3 4 4 120.2692 116.0917 123.6391 118.8502 119.526 121.6238 119.6027 119.6071 120.7902 119.185 119.1993 121.6157 120.7501 119.9661 119.2839 118.9121 120.4425 120.6454 118.3939 114.1709 127.4352 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 3 2 3 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 0.0014 180.0009 179.9999 -0.0006 -0.0011 -179.9992 -179.9995 0.0024 179.9868 0.0079 -0.0147 -179.9937 -180.0011 -0.0012 -0.0006 179.9993 0.0006 180.0005 179.9986 -0.0015 180.0005 0.0005 0.0006 -179.9993 -0.0003 -180.0003 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.4312999999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14BrClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.950456 0.000000 5.392268 2.625990 0.000000 4.161730 2.817111 2.331706 0.000000 2.855891 4.105812 2.760930 1.394882 0.000000 4.679733 3.086828 3.590554 1.394897 2.416031 0.000000 1.889984 5.231699 4.154831 2.415900 1.394740 2.789749 0.000000 4.161148 4.476846 4.746828 2.415931 2.789695 1.394833 2.415995 0.000000 2.854958 5.381790 4.971692 2.789667 2.415853 2.416014 1.394813 1.394945 0.000000 5.317640 1.772836 1.249000 1.454176 2.468116 2.466954 3.746848 3.746133 4.243842 0.000000 2.955157 4.464406 2.467139 2.162155 1.087573 3.405927 2.148344 3.877219 3.397081 2.696732 0.000000 5.763685 2.657016 3.970450 2.181974 3.416989 1.084985 3.873828 2.123241 3.379821 2.730319 4.328772 0.000000 5.008647 5.049551 5.705340 3.400485 3.875847 2.154529 3.400022 1.086152 2.153841 4.619439 4.963365 2.435261 0.000000 2.982064 6.427638 6.039920 3.876466 3.407039 3.394596 2.164619 2.144838 1.086904 5.330627 4.301645 4.260814 2.465446 0.000000 2.1167843 0.3449671 0.2966266 -9.94537 -9.94433 -9.93962 -9.93915 -9.20744 -7.03212 -7.02056 -7.01865 -1.00087 -0.84088 -0.80889 -0.78353 -0.73225 -0.70071 -0.62132 -0.58029 -0.53246 -0.49342 -0.46313 -0.44452 -0.42383 -0.41538 -0.40989 -0.40008 -0.37080 -0.35255 -0.34452 -0.30617 -0.29724 -0.29627 -0.27344 -0.26826 -0.25120 -0.24278 -0.12460 -0.07144 -0.04870 -0.02970 -0.00764 0.03668 0.04211 0.05148 0.08544 0.09477 0.11828 0.13096 0.15619 0.16200 0.18131 0.20512 0.23449 0.24242 0.24785 0.25729 0.27839 0.30664 0.32199 0.33548 0.34638 0.34738 0.34982 0.35602 0.37131 0.37742 0.38526 0.40076 0.41428 0.42042 0.44114 0.44859 0.45485 0.47488 0.48145 0.53834 0.56821 0.60201 0.61176 0.62944 0.65024 0.65854 0.69224 0.71402 0.74459 0.76347 0.77996 0.84338 0.88949 0.90728 0.93808 0.96068 1.00429 1.03579 1.09590 1.13647 1.23830 1.28231 1.42767 1.62662 5.85499 5.88271 5.90564 7.79421 8.81846 22.22594 22.44720 22.51224 22.55939 22.63394 22.66696 22.76179 41.49919 217.71733 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72695 -18.79351 -10.04835 -9.98266 -9.95711 -9.94537 -9.94433 -9.93962 -9.93915 -9.20744 -7.03212 -7.02056 -7.01865 -1.00087 -0.84088 -0.80889 -0.78353 -0.73225 -0.70071 -0.62132 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21358 0.79564 1.10591 1.20776 1.35961 0.29479 0.37889 0.53993 0.01448 0.01663 0.01714 0.74385 1.22398 0.97496 1.00956 1.09726 0.90003 1.79040 1.79718 1.80027 0.22790 0.22722 0.22766 0.76991 0.85720 0.88959 0.69918 0.81352 0.93929 1.13257 0.85909 0.98188 0.86193 1.31492 1.06181 0.98145 0.41561 0.18759 0.34798 1.17429 0.81394 0.76216 0.34559 0.89115 0.94150 0.81399 -0.19749 -0.23749 0.22504 1.17435 0.81393 0.75647 0.54308 0.90586 0.97493 0.75076 -0.00691 0.19904 0.18308 1.17436 0.81399 0.75590 0.54328 0.95288 0.93710 0.73780 0.13751 0.05920 0.22345 1.17442 0.81400 0.74648 0.65634 0.86305 0.89412 0.81941 -0.02619 -0.00101 0.27754 1.17438 0.81411 0.75912 0.50307 0.91999 0.95221 0.75434 -0.05763 0.15628 0.23262 1.17439 0.81404 0.76112 0.50576 0.96218 0.91167 0.74734 0.15021 -0.05877 0.20575 1.17463 0.81375 0.78790 0.59286 0.89277 0.85850 0.72400 0.08912 0.09506 0.20193 0.50900 0.19458 0.51465 0.22042 0.51761 0.23321 0.51532 0.22337 -2.1983 -3.2435 -0.0008 3.9183 -78.1610 -70.3168 -74.9665 -2.0415 -0.0010 0.0027 -3.6796 4.1646 -0.4850 -2.0415 -0.0010 0.0027 -1.6038 -46.4019 -0.0343 -7.8685 -26.1663 -0.0128 13.4626 -5.9576 -0.0108 0.0039 -2481.7195 -681.9656 -85.8426 140.0196 -0.0312 152.2461 0.0126 -0.0451 -0.0095 -522.7131 -435.7442 -142.3935 -0.0065 -0.0089 60.4090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.4312999999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14BrClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.087478 0.000000 5.556517 2.722050 0.000000 4.247635 2.862609 2.436697 0.000000 2.913646 4.188757 2.875993 1.426088 0.000000 4.776741 3.105733 3.708611 1.417023 2.465544 0.000000 1.959279 5.295458 4.277680 2.436007 1.403271 2.817471 0.000000 4.243188 4.508923 4.878208 2.442803 2.832065 1.409354 2.434215 0.000000 2.921396 5.447743 5.120900 2.832270 2.458215 2.454132 1.412584 1.413824 0.000000 5.372695 1.913379 1.229383 1.485315 2.470443 2.558513 3.763942 3.831658 4.315562 0.000000 3.033855 4.541692 2.546545 2.183189 1.093448 3.451103 2.184924 3.925422 3.454955 2.646008 0.000000 5.869493 2.594404 4.023257 2.175361 3.452498 1.092781 3.910215 2.181102 3.447273 2.794441 4.347940 0.000000 5.091488 5.077330 5.842935 3.436073 3.926322 2.173567 3.424595 1.094286 2.170225 4.726395 5.019700 2.515343 0.000000 3.021588 6.502313 6.191828 3.925796 3.445629 3.446310 2.180947 2.184226 1.093533 5.408793 4.356401 4.354039 2.506516 0.000000 2.0156939 0.3320590 0.2850936 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= 115 115 115 115 115 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2432 LenP2D= 8658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 9.29D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 115 115 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -817.044776408256 -816.655576529598 0.389199878658 -817.066622785694 -0.411046256096 -817.254483818624 -0.187861032930 -817.264019752963 -0.009535934339 -817.265004194002 -0.000984441039 -817.266790850384 -0.001786656382 -817.266866353462 -0.000075503078 -817.266885111456 -0.000018757994 -817.266887163875 -0.000002052419 -817.266887315208 -0.000000151332 -817.266887344127 -0.000000028920 -817.266887348588 -0.000000004460 -817.266887348863 -0.000000000276 -817.266887348874 -0.000000000010 -817.266887348873 0.000000000001 -817.266887349 16 8.059488393024e+02 -2.948381795723e+03 8.111583785257e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24836404. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.64869295e-01 -1.27609513e+00 -3.05968325e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 17 8 6 6 6 6 6 6 6 1 1 1 1 -0.018860035 0.015408292 0.000009503 0.023386791 -0.024741319 -0.000002991 0.011711760 -0.001752772 -0.000058572 0.009812710 -0.025495996 -0.000041754 -0.009310677 0.020344568 0.000008899 -0.002733749 -0.019989025 0.000009111 0.012452762 -0.005305648 -0.000026134 0.000587235 -0.006476303 -0.000017776 -0.014870776 -0.010141001 0.000017595 -0.017369282 0.059441205 0.000098813 0.004347708 0.003571687 -0.000000580 0.008401646 0.000600428 0.000000653 -0.001702508 -0.005251856 -0.000001035 -0.005853586 -0.000212259 0.000004268 0.059441205 0.013885793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.279758612321 -817.279781214087 -0.000022601766 -817.279682865040 0.000098349047 -817.279807514312 -0.000124649272 -817.279813734696 -0.000006220383 -817.279813816641 -0.000000081945 -817.279813856354 -0.000000039713 -817.279813857363 -0.000000001010 -817.279813857424 -0.000000000060 -817.279813857434 -0.000000000010 -817.279813857446 -0.000000000012 -817.279813857 11 8.053950645117e+02 -2.927661857507e+03 8.011313057918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24835736. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 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 O O O O O O O O O O O O O O O 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 -100.706259 -18.817380 -10.061994 -9.994054 -9.971655 -9.956953 -9.956621 -9.951171 -9.950504 -9.185045 -7.009517 -6.998534 -6.997030 -1.022488 -0.835566 -0.783098 -0.763377 -0.731946 -0.702109 -0.623077 -0.584516 -0.529301 -0.492613 -0.463885 -0.441305 -0.426747 -0.415703 -0.410375 -0.406249 -0.371208 -0.363224 -0.345168 -0.305332 -0.284603 -0.283122 -0.274149 -0.273644 -0.265458 -0.247647 -0.132578 -0.079388 -0.071816 -0.040427 -0.039139 0.034241 0.040168 0.047375 0.071191 0.087233 0.110421 0.122336 0.145658 0.157169 0.167978 0.191847 0.226364 0.233532 0.240010 0.252276 0.274103 0.287515 0.318508 0.329930 0.334251 0.341009 0.344650 0.346681 0.364858 0.366084 0.382280 0.394677 0.407219 0.415776 0.438693 0.439952 0.457473 0.467893 0.485616 0.522634 0.561448 0.580538 0.588212 0.629530 0.638767 0.659721 0.683149 0.700356 0.741098 0.760696 0.786048 0.808820 0.871807 0.899946 0.929802 0.951985 0.998772 1.020507 1.093817 1.130373 1.230745 1.265444 1.412219 1.620749 5.871359 5.909253 5.926232 7.452927 8.775973 22.219293 22.433338 22.497455 22.546647 22.609694 22.646408 22.728974 41.479118 217.660578 137.016875 29.115999 15.956429 15.957077 15.954642 15.955018 15.953773 15.954522 15.955528 21.398283 20.480906 20.496030 20.497346 2.707507 1.435099 1.402206 2.229318 1.805157 1.504288 1.713182 1.484592 1.612303 1.402674 1.470342 1.947093 1.253219 1.434623 1.210867 2.114853 1.149662 1.455528 1.340472 0.990415 2.238684 2.318040 0.881466 1.304417 2.564518 1.034578 1.821882 1.433074 1.684975 2.644220 1.836985 0.319492 0.374333 0.335518 1.651455 1.316334 1.220214 1.265740 1.355225 1.207768 1.348413 1.481156 1.542684 1.356967 1.283173 1.316479 1.297485 1.556769 1.357968 1.717992 1.391042 1.555254 1.402983 2.145803 1.510786 2.199390 1.986314 2.449220 1.776542 1.413950 1.292465 1.719643 2.048721 1.303146 2.336245 2.478955 2.482058 3.392486 2.051373 2.778876 2.161890 3.113041 2.819719 2.365247 2.777814 2.628233 2.569912 2.569898 2.823150 2.957588 2.987450 2.903309 3.051627 3.224943 3.369939 2.792565 2.749738 2.701131 2.879572 5.129781 16.520270 16.557007 16.511061 3.557690 34.656030 57.404328 57.404107 57.400433 57.403012 57.389139 57.396530 57.381103 105.844362 561.869851 8.053950645117D+02 PT463.700S Tue Jun 6 17:10:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O C C C C C C C H H H H 0.055640 0.011021 -0.144841 0.467300 -0.294590 -0.335472 -0.218178 -0.208484 -0.173691 -0.230546 0.296419 0.264931 0.249176 0.261316 0.00000 -9.95695 -9.95662 -9.95117 -9.95050 -9.18505 -7.00952 -6.99853 -6.99703 -1.02249 -0.83557 -0.78310 -0.76338 -0.73195 -0.70211 -0.62308 -0.58452 -0.52930 -0.49261 -0.46388 -0.44130 -0.42675 -0.41570 -0.41038 -0.40625 -0.37121 -0.36322 -0.34517 -0.30533 -0.28460 -0.28312 -0.27415 -0.27364 -0.26546 -0.24765 -0.13258 -0.07939 -0.07182 -0.04043 -0.03914 0.03424 0.04017 0.04737 0.07119 0.08723 0.11042 0.12234 0.14566 0.15717 0.16798 0.19185 0.22636 0.23353 0.24001 0.25228 0.27410 0.28751 0.31851 0.32993 0.33425 0.34101 0.34465 0.34668 0.36486 0.36608 0.38228 0.39468 0.40722 0.41578 0.43869 0.43995 0.45747 0.46789 0.48562 0.52263 0.56145 0.58054 0.58821 0.62953 0.63877 0.65972 0.68315 0.70036 0.74110 0.76070 0.78605 0.80882 0.87181 0.89995 0.92980 0.95199 0.99877 1.02051 1.09382 1.13037 1.23074 1.26544 1.41222 1.62075 5.87136 5.90925 5.92623 7.45293 8.77597 22.21929 22.43334 22.49745 22.54665 22.60969 22.64641 22.72897 41.47912 217.66058 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70626 -18.81738 -10.06199 -9.99405 -9.97165 -9.95695 -9.95662 -9.95117 -9.95050 -9.18505 -7.00952 -6.99853 -6.99703 -1.02249 -0.83557 -0.78310 -0.76338 -0.73195 -0.70211 -0.62308 -0.58452 -0.52930 -0.49261 -0.46388 -0.44130 -0.42675 -0.41570 -0.41038 -0.40625 -0.37121 -0.36322 -0.34517 -0.30533 -0.28460 -0.28312 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.21552 0.78744 1.09610 1.20102 1.35940 0.30812 0.39226 0.55081 0.01382 0.01675 0.01819 0.74386 1.22398 0.97495 1.01045 1.09064 0.91838 1.79135 1.79537 1.80013 0.22859 0.22807 0.22826 0.77279 0.82588 0.88121 0.77744 0.83016 0.97031 1.13258 0.85905 0.98746 0.85116 1.27616 1.07898 1.00375 0.38481 0.18265 0.34704 1.17437 0.81400 0.75890 0.39703 0.86685 0.92912 0.81072 -0.17624 -0.23124 0.23716 1.17439 0.81396 0.75721 0.56071 0.89660 0.96628 0.74585 -0.00047 0.18848 0.19580 1.17441 0.81402 0.75741 0.55774 0.95134 0.92199 0.72910 0.11546 0.06206 0.21603 1.17452 0.81401 0.74863 0.66379 0.83950 0.87695 0.81178 -0.00720 -0.00454 0.26874 1.17441 0.81414 0.75892 0.51874 0.90870 0.94745 0.75068 -0.05789 0.15038 0.23662 1.17443 0.81407 0.76172 0.52693 0.95762 0.90055 0.74090 0.14148 -0.05055 0.21017 1.17478 0.81374 0.78937 0.60535 0.86190 0.84353 0.69914 0.09836 0.09863 0.18822 0.50637 0.20153 0.50801 0.22141 0.51302 0.23953 0.51091 0.22666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O C C C C C C C H H H H 0.040562 -0.091815 -0.103628 0.419337 -0.298821 -0.299545 -0.186168 -0.202151 -0.177324 -0.173018 0.292100 0.270588 0.247451 0.262433 0.00000 -1.13541578e+00 -1.10812209e+00 -1.62766646e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8859 -2.8166 -0.0004 4.0326 -81.8795 -69.5423 -75.5482 -0.0096 -0.0003 0.0007 -6.2229 6.1143 0.1085 -0.0096 -0.0003 0.0007 -14.7444 -45.7126 0.0013 -7.2136 -23.6074 0.0016 13.6714 -5.5586 -0.0014 -0.0012 -2626.9437 -712.0055 -87.1066 166.5610 0.0839 167.8676 -0.0354 0.0890 -0.0498 -541.6705 -454.3191 -148.6033 -0.0112 0.0256 65.6260 0 -817.2798139 4.733E-9 2.88E-4 -4.6265379,4.5458594,0.0806785,-0.0071122,-0.000187,0.0005548 C01 [X(C7H4Br1Cl1O1)] -1.1354158 -1.1081221 -0.0001628 @ 0.000049848 -0.000013986 -0.000000170 0.000292019 -0.000117939 -0.000007676 0.000280425 0.000410832 -0.000014259 0.000210664 0.000805217 -0.000012753 0.000561602 -0.000421472 -0.000000082 0.000296452 -0.000211904 0.000001793 -0.000719615 0.000611136 0.000000056 -0.000283192 -0.000433352 -0.000000299 0.000123095 -0.000196377 0.000000044 -0.000621938 -0.000339690 0.000034036 -0.000011352 0.000183620 0.000000197 0.000025122 -0.000135147 -0.000001157 -0.000015206 -0.000065972 0.000000001 -0.000187925 -0.000074965 0.000000270 215.4312999999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14BrClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000074377 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4BrClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.4312999999999 0 1 AuxInfo=1/0/N:8,6,9,5,4,7,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14BrClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29673.inp" -scrdir="/scratch/" chk=000074377-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 35 16 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000772 0.000274 0.004411 0.001392 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.440257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.8556832035 117 263 117 39 39 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.4312999999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14BrClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 7.087479 0.000000 5.556518 2.722050 0.000000 4.247636 2.862609 2.436696 0.000000 2.913646 4.188757 2.875993 1.426088 0.000000 4.776741 3.105733 3.708611 1.417023 2.465543 0.000000 1.959280 5.295458 4.277680 2.436007 1.403272 2.817470 0.000000 4.243188 4.508923 4.878208 2.442803 2.832065 1.409354 2.434214 0.000000 2.921396 5.447743 5.120900 2.832269 2.458215 2.454132 1.412583 1.413824 0.000000 5.372695 1.913380 1.229382 1.485315 2.470443 2.558513 3.763942 3.831658 4.315562 0.000000 3.033855 4.541692 2.546545 2.183189 1.093448 3.451103 2.184925 3.925422 3.454955 2.646008 0.000000 5.869494 2.594404 4.023257 2.175361 3.452498 1.092782 3.910215 2.181102 3.447273 2.794442 4.347940 0.000000 5.091488 5.077330 5.842935 3.436073 3.926322 2.173567 3.424595 1.094286 2.170225 4.726395 5.019700 2.515343 0.000000 3.021588 6.502313 6.191828 3.925796 3.445630 3.446310 2.180947 2.184226 1.093534 5.408793 4.356401 4.354039 2.506517 0.000000 C7H4BrClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.4312999999999 AuxInfo=1/0/N:8,6,9,5,4,7,10,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14BrClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s1s5;s6;s7s8;s2s3s4;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 2.0156944 0.3320589 0.2850935 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= 2556 NPrTT= 12609 LenC2= 2432 LenP2D= 8658. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 9.29D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 115 115 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -817.096348409812 -816.790843749775 0.305504660037 -817.112521306848 -0.321677557073 -817.262938024228 -0.150416717380 -817.274864501213 -0.011926476985 -817.278222323565 -0.003357822352 -817.279755889935 -0.001533566370 -817.279828771385 -0.000072881450 -817.279844396736 -0.000015625351 -817.279846069665 -0.000001672929 -817.279846244040 -0.000000174375 -817.279846274046 -0.000000030006 -817.279846277112 -0.000000003066 -817.279846277549 -0.000000000437 -817.279846277571 -0.000000000022 -817.279846277584 -0.000000000013 -817.279846278 16 8.053949558787e+02 -2.927661574234e+03 8.011310888739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24835924. IVT= 61237 IEndB= 61237 NGot= 939524096 MDV= 915633704 LenX= 915633704 LenY= 915619574 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24822022. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.76D-15 2.22D-09 XBig12= 3.57D+02 1.17D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.76D-15 2.22D-09 XBig12= 1.48D+02 3.31D+00. 42 vectors produced by pass 2 Test12= 6.76D-15 2.22D-09 XBig12= 8.35D-01 2.23D-01. 42 vectors produced by pass 3 Test12= 6.76D-15 2.22D-09 XBig12= 1.14D-03 6.53D-03. 38 vectors produced by pass 4 Test12= 6.76D-15 2.22D-09 XBig12= 2.68D-07 7.82D-05. 12 vectors produced by pass 5 Test12= 6.76D-15 2.22D-09 XBig12= 3.84D-11 8.60D-07. 2 vectors produced by pass 6 Test12= 6.76D-15 2.22D-09 XBig12= 3.32D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.39D-15 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.707 6.607 108.272 0.011 0.006 35.646 304.731 24.447 255.006 0.021 0.017 49.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT350.300S Tue Jun 6 17:12:31 2017 -100.70626 -18.81738 -10.06199 -9.99406 -9.97166 -9.95696 -9.95663 -9.95117 -9.95051 -9.18505 -7.00952 -6.99854 -6.99703 -1.02249 -0.83557 -0.78310 -0.76338 -0.73195 -0.70211 -0.62308 -0.58452 -0.52931 -0.49262 -0.46389 -0.44131 -0.42675 -0.41570 -0.41038 -0.40625 -0.37121 -0.36323 -0.34517 -0.30533 -0.28461 -0.28312 -0.27417 -0.27365 -0.26546 -0.24765 -0.13258 -0.07940 -0.07182 -0.04043 -0.03914 0.03424 0.04012 0.04737 0.07118 0.08722 0.11042 0.12233 0.14565 0.15716 0.16797 0.19184 0.22635 0.23353 0.24001 0.25227 0.27411 0.28750 0.31850 0.32996 0.33425 0.34103 0.34466 0.34667 0.36484 0.36610 0.38230 0.39469 0.40720 0.41578 0.43868 0.43996 0.45749 0.46791 0.48565 0.52265 0.56145 0.58054 0.58819 0.62951 0.63876 0.65974 0.68316 0.70036 0.74111 0.76074 0.78606 0.80884 0.87180 0.89995 0.92981 0.95197 0.99874 1.02050 1.09380 1.13036 1.23073 1.26543 1.41222 1.62075 5.87138 5.90924 5.92626 7.45287 8.77597 22.21929 22.43334 22.49745 22.54664 22.60969 22.64641 22.72897 41.47912 217.66057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl O C C C C C C C H H H H 0.040528 -0.091760 -0.103606 0.419438 -0.298820 -0.299599 -0.186201 -0.202174 -0.177303 -0.173099 0.292092 0.270614 0.247454 0.262435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Cl O C C C C C C C 0.040528 -0.091760 -0.103606 0.419438 -0.006728 -0.028985 -0.186201 0.045280 0.085133 -0.173099 0.00000 -8.20790735e-01 1.35770267e+00 1.62247831e-04 1.65707495e+02 6.60652070e+00 1.08272385e+02 1.06919840e-02 6.01456431e-03 3.56459240e+01 -16.9425 -5.6390 -0.0022 -0.0019 -0.0011 7.2628 30.4194 122.0766 138.9070 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 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 30.3340 122.0766 138.8996 171.8195 204.2979 289.0788 350.3012 385.0070 412.3265 471.8390 491.2846 640.7941 643.3478 666.3257 687.5714 807.0657 882.1384 920.9560 940.1898 983.1144 996.8434 1069.0735 1099.3913 1181.5352 1193.8455 1291.0566 1382.9313 1403.2540 1456.2762 1564.9303 1595.8920 1711.3211 3155.5104 3175.8269 3176.6845 3187.5102 16.2875 15.0978 5.8446 4.4997 19.0284 6.9471 8.4086 14.9944 3.3308 4.9714 8.6029 5.9442 7.3760 8.6571 2.3170 1.4558 8.5228 1.4068 1.4180 5.9951 1.3588 2.2579 1.5546 1.2542 2.3438 1.2815 7.4403 3.1118 2.2538 6.3782 6.7563 12.9806 1.0881 1.0933 1.0931 1.0985 0.0088 0.1326 0.0664 0.0783 0.4679 0.3420 0.6079 1.3095 0.3336 0.6521 1.2234 1.4381 1.7987 2.2646 0.6454 0.5587 3.9076 0.7030 0.7385 3.4139 0.7956 1.5204 1.1070 1.0316 1.9682 1.2586 8.3839 3.6102 2.8162 9.2033 10.1384 22.3979 6.3834 6.4966 6.4991 6.5756 0.0572 2.2589 0.0881 0.5635 0.2967 0.0202 19.5123 18.5018 0.7119 8.4226 0.0780 0.0104 5.0077 209.8425 45.3233 38.6843 58.0697 8.2091 6.5067 8.4356 0.1796 29.7999 4.5749 91.9834 201.9382 1.3920 0.9623 52.4743 19.4680 41.3409 7.0891 252.4478 4.4024 0.9400 1.4861 5.8665 35 17 8 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.44 0.00 0.00 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