Gaussian 09 GINC-KIMIK2125 CBGUSER 000068104 EM64L-G09RevD.01 1-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 209.43230319999992 0 1 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClFC3C3C3CC3C3C3HHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22182.inp" -scrdir="/scratch/" chk=000068104.chk nprocshared=8 mem=31GB #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 000068104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 19 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 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 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 1 2 3 4 5 5 5 6 7 7 9 9 10 10 11 8 8 8 6 6 7 8 9 10 12 11 13 11 14 15 1.8104 1.8082 1.8096 1.3404 1.3948 1.3949 1.4916 1.3948 1.3949 1.0852 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 5 5 5 10 1 1 1 2 2 3 6 6 11 7 7 11 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 5 9 9 10 12 12 2 3 5 3 5 5 11 13 13 11 14 14 10 15 15 119.9981 120.1403 119.8615 120.4254 119.5713 120.0033 119.9986 123.0421 116.9124 105.5889 107.8971 110.8072 105.8103 115.7161 110.5885 120.0042 119.9813 120.0145 120.0012 120.0452 119.951 119.9946 120.0039 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 9 4 9 10 12 10 12 1 2 3 1 2 3 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 15 179.9312 0.0001 -0.0677 -179.9989 -0.0001 -177.4317 179.9989 2.5672 -149.9986 -29.8594 90.4024 30.0024 150.1416 -89.5966 -179.927 0.0224 0.0047 179.9542 -0.0047 -179.417 177.5809 -1.8314 -0.0095 179.853 -179.9589 -0.0964 0.0095 -179.853 179.4224 -0.4401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 3741 NPrTT= 18006 LenC2= 3383 LenP2D= 11076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.14D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00528 0.01769 0.02152 0.02155 0.02156 0.02157 0.02165 0.02226 0.02254 0.03343 0.08278 0.12029 0.14352 0.15837 0.16000 0.16027 0.16493 0.21985 0.22622 0.24233 0.24621 0.25021 0.25112 0.25332 0.25965 0.27920 0.35171 0.35266 0.35272 0.35288 0.37453 0.41715 0.43150 0.44759 0.46183 0.46411 0.50905 0.52763 0.62931 RFO step: Lambda=-1.53181778D-06. 1 2 3 0.00120004 0.00000142 0.00000000 0.00000124 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.54086 3.53957 3.54847 2.64842 2.68614 2.68069 2.85541 2.64928 2.66646 2.06448 2.66786 2.06677 2.66903 2.06786 2.06837 2.03606 2.10334 2.14378 2.08730 2.04732 2.14857 2.11660 2.07603 2.09055 1.86439 1.86231 1.96922 1.88775 1.94047 1.93544 2.07524 2.07883 2.12912 2.10042 2.08435 2.09842 2.08948 2.09087 2.10284 -3.14077 0.00173 0.00088 -3.13981 -0.00051 -3.14057 3.14103 0.00097 3.13949 -1.04949 1.05149 -0.00205 2.09216 -2.09004 3.14061 -0.00097 -0.00187 3.13974 -0.00052 3.14069 3.13953 -0.00244 0.00075 3.14141 -3.14086 -0.00020 0.00040 -3.14025 -3.14081 0.00173 -0.00009 0.00044 -0.00022 0.00009 -0.00023 -0.00004 -0.00032 -0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00028 0.00021 -0.00011 0.00010 0.00000 -0.00004 -0.00005 0.00009 -0.00001 0.00000 0.00017 0.00005 -0.00028 0.00008 -0.00001 -0.00003 0.00004 -0.00003 -0.00003 0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 0.00010 0.00000 -0.00008 0.00010 0.00001 -0.00007 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00021 0.00101 -0.00079 -0.00051 0.00011 -0.00018 0.00050 0.00001 0.00015 0.00001 0.00006 0.00005 -0.00004 0.00001 0.00002 0.00020 0.00015 -0.00034 0.00024 0.00014 -0.00038 0.00008 0.00017 -0.00025 -0.00031 0.00044 0.00020 0.00004 -0.00022 -0.00012 0.00028 -0.00007 -0.00021 -0.00015 -0.00002 0.00017 -0.00003 -0.00009 0.00012 -0.00103 -0.00071 0.00006 0.00037 0.00063 0.00057 -0.00048 -0.00054 0.00079 0.00037 0.00018 0.00194 0.00152 0.00133 0.00059 0.00029 0.00029 -0.00002 -0.00013 -0.00067 -0.00007 -0.00061 0.00024 -0.00006 0.00056 0.00026 -0.00032 -0.00002 0.00022 0.00052 -0.00055 0.00251 -0.00113 0.00011 -0.00018 -0.00019 -0.00077 -0.00013 0.00009 0.00009 0.00008 0.00005 0.00001 -0.00002 -0.00001 0.00027 -0.00077 0.00049 -0.00025 0.00036 -0.00011 -0.00013 -0.00039 0.00053 -0.00023 0.00058 0.00027 0.00018 -0.00154 0.00079 -0.00002 -0.00015 0.00017 -0.00008 -0.00023 0.00030 0.00006 -0.00031 0.00025 0.00076 0.00049 -0.00012 -0.00038 -0.00088 -0.00177 0.00002 -0.00087 -0.00095 -0.00216 -0.00243 -0.00188 -0.00309 -0.00336 0.00016 0.00004 0.00042 0.00030 0.00036 0.00088 0.00125 0.00178 -0.00096 0.00007 -0.00084 0.00019 0.00059 -0.00045 0.00006 -0.00098 -0.00076 0.00352 -0.00192 -0.00040 -0.00007 -0.00036 -0.00027 -0.00012 0.00025 0.00011 0.00014 0.00010 -0.00004 -0.00001 0.00001 0.00047 -0.00062 0.00015 -0.00002 0.00050 -0.00048 -0.00005 -0.00023 0.00028 -0.00054 0.00101 0.00047 0.00022 -0.00176 0.00066 0.00026 -0.00022 -0.00004 -0.00022 -0.00025 0.00047 0.00003 -0.00040 0.00037 -0.00027 -0.00022 -0.00006 -0.00001 -0.00025 -0.00120 -0.00046 -0.00141 -0.00016 -0.00179 -0.00225 0.00006 -0.00157 -0.00203 0.00075 0.00033 0.00071 0.00028 0.00022 0.00022 0.00118 0.00117 -0.00072 0.00002 -0.00028 0.00045 0.00027 -0.00047 0.00028 -0.00046 3.54010 3.54309 3.54655 2.64802 2.68607 2.68033 2.85514 2.64915 2.66671 2.06459 2.66800 2.06687 2.66899 2.06785 2.06839 2.03654 2.10272 2.14393 2.08728 2.04781 2.14809 2.11655 2.07581 2.09083 1.86384 1.86333 1.96968 1.88797 1.93871 1.93611 2.07549 2.07862 2.12908 2.10019 2.08410 2.09889 2.08951 2.09047 2.10321 -3.14104 0.00151 0.00082 -3.13982 -0.00075 3.14142 3.14057 -0.00045 3.13932 -1.05128 1.04924 -0.00199 2.09060 -2.09207 3.14136 -0.00064 -0.00117 3.14002 -0.00030 3.14091 3.14071 -0.00127 0.00004 3.14143 -3.14114 0.00025 0.00067 -3.14072 -3.14053 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000104 0.003934 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929887e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 5 6 7 7 9 9 10 10 11 8 8 8 6 6 7 8 9 10 12 11 13 11 14 15 1.8737 1.8731 1.8778 1.4015 1.4214 1.4186 1.511 1.4019 1.411 1.0925 1.4118 1.0937 1.4124 1.0943 1.0945 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 7 4 4 5 5 5 10 1 1 1 2 2 3 6 6 11 7 7 11 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 5 9 9 10 12 12 2 3 5 3 5 5 11 13 13 11 14 14 10 15 15 116.6579 120.5125 122.8295 119.5932 117.3026 123.1042 121.2722 118.948 119.7798 106.8216 106.7027 112.8277 108.1601 111.1808 110.8927 118.9023 119.1083 121.9894 120.3452 119.4244 120.2304 119.7182 119.798 120.4838 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 7 7 8 8 6 6 8 8 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 9 4 9 10 12 10 12 1 2 3 1 2 3 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 -179.9528 0.0991 0.0503 -179.8978 -0.029 180.0586 179.9678 0.0554 179.8795 -60.1311 60.2459 -0.1172 119.8722 -119.7507 179.9435 -0.0555 -0.1073 179.8937 -0.0296 179.9484 179.882 -0.1399 0.0431 179.9895 -179.9579 -0.0115 0.0229 -179.9231 -179.9549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.43230319999992 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClFC3C3C3CC3C3C3HHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.882077 0.000000 2.926651 2.885664 0.000000 4.493741 2.637338 3.641768 0.000000 2.724102 2.799137 2.719876 2.373965 0.000000 3.986436 3.092004 3.514604 1.340417 1.394780 0.000000 2.964138 4.044915 3.502953 3.642339 1.394946 2.415951 0.000000 1.810350 1.808207 1.809554 2.825743 1.491612 2.501922 2.498557 0.000000 5.072275 4.450932 4.709513 2.363796 2.415890 1.394803 2.789684 3.783084 0.000000 4.315463 5.158727 4.700910 4.130111 2.416063 2.789719 1.394903 3.780948 2.415951 0.000000 5.205272 5.323337 5.201266 3.635738 2.789806 2.416014 2.416026 4.281415 1.394910 1.394866 0.000000 2.597356 4.442732 3.582982 4.551937 2.185025 3.418484 1.085198 2.756631 3.873213 2.119844 3.377292 0.000000 6.044164 5.035985 5.499204 2.608731 3.399890 2.153777 3.875679 4.654044 1.085995 3.400201 2.154225 4.959063 0.000000 4.890692 6.122112 5.484084 5.216180 3.400602 3.875799 2.154640 4.651651 3.399871 1.086110 2.153607 2.430238 4.296758 0.000000 6.242432 6.366568 6.237532 4.514430 3.875905 3.400252 3.400270 5.367514 2.154201 2.154136 1.086101 4.265856 2.481260 2.480202 0.000000 1.0639777 0.6104627 0.5022764 -10.01526 -9.95735 -9.93597 -9.93464 -9.93278 -9.92754 -9.20273 -9.19963 -9.19751 -7.02905 -7.02596 -7.02425 -7.01428 -7.01403 -7.01129 -7.01095 -7.00896 -7.00842 -1.15900 -0.88971 -0.81828 -0.77316 -0.76835 -0.72724 -0.71007 -0.61997 -0.58815 -0.55597 -0.51136 -0.47813 -0.47205 -0.44868 -0.43480 -0.42540 -0.42043 -0.41754 -0.37251 -0.35603 -0.34688 -0.33468 -0.30855 -0.30778 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0.00151 -0.00131 -0.00101 -0.01101 -0.00727 0.00262 -0.00777 0.02414 0.04453 -0.05451 -0.00347 -0.08132 0.01015 0.02436 -0.00956 0.03382 0.18223 0.01047 0.04095 0.02452 -0.02702 -0.03339 0.00189 0.00598 -0.00375 -0.00204 0.00037 0.00480 -0.02901 -0.00570 -0.08124 0.00701 -0.34012 0.03229 -0.71871 -0.68248 0.25338 -0.46286 0.20266 0.14347 1.15782 -0.23978 0.18149 -0.76706 -0.12539 -0.20523 0.21524 0.08662 0.70892 -2.36157 -1.70852 0.09894 0.42541 0.50294 0.33533 0.49191 0.01205 0.85139 0.08586 0.51071 0.30127 -0.50943 -0.52873 -0.04068 -3.29084 0.08246 -1.65633 -1.16040 0.21027 0.42096 0.32147 -0.78707 0.30455 -0.19442 0.12954 -0.42460 -0.01885 0.27676 0.88553 0.36012 -0.26435 -0.17925 1.01658 -1.02343 -0.56991 0.57851 1.06027 1.59800 -2.77120 -1.76639 1.19079 -2.76297 -0.39372 0.03746 -0.04171 0.00648 -0.04639 0.06181 -0.00294 -0.02392 0.05531 0.01755 -0.09996 -0.01459 0.01182 -0.05515 0.06882 0.14228 0.01078 0.00838 -0.02221 -0.04392 -0.02801 -0.01924 -0.00463 0.00239 0.00000 0.00000 0.00000 -0.00001 -0.00013 0.00004 -0.00022 -0.00001 -0.00023 -0.00028 -0.00032 -0.00011 -0.00010 -0.00011 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00014 0.00340 0.03287 -0.00247 0.00348 -0.06374 0.01175 0.09576 -0.00508 -0.04466 0.10969 -0.03581 0.02121 -0.01175 -0.17127 0.00444 -0.04683 0.01932 -0.11266 -0.10443 -0.00994 0.13090 -0.00682 -0.00848 0.02205 0.00427 0.02018 0.01601 -0.00430 -0.00089 -0.00006 0.00009 0.00090 -0.00054 -0.00002 -0.05327 0.00268 -0.01332 -0.05440 0.00500 -0.05953 0.10064 -0.07301 -0.01930 -0.10829 0.03381 -0.06191 0.00199 0.00834 -0.00153 -0.06437 0.01296 0.04382 0.13871 -0.06176 0.01737 -0.01910 0.05112 -0.04139 -0.00823 0.08239 -0.04728 0.01757 0.06964 0.11117 -0.01753 0.08858 -0.06958 0.06568 -0.00083 0.06109 0.02012 0.06303 -0.00748 -0.01074 0.04486 0.00548 0.01119 -0.03201 0.04474 0.18550 -0.05017 0.01848 -0.07411 -0.01655 0.10166 0.12377 -0.06926 0.15531 -0.14483 -1.07236 -0.28641 -0.30463 -0.60900 -0.83508 0.01048 0.00142 0.00016 0.00000 -0.00173 0.00117 0.00164 0.00009 -0.00749 0.00176 0.01393 0.00068 0.00336 0.02093 -0.00933 -0.00811 0.01152 0.00114 -0.00094 -0.01280 0.00058 0.00267 0.00017 0.00071 0.00002 -0.00002 0.00002 0.00040 0.00127 -0.00053 -0.00056 -0.00023 0.00219 0.00183 0.00203 0.00066 -0.00058 0.00060 -0.00029 0.00003 0.00027 0.00006 -0.00001 0.00014 0.00042 -0.00002 0.00004 -0.00278 -0.01348 -0.00468 0.00229 -0.00002 0.00388 0.00705 -0.01148 0.00912 -0.00847 0.03687 0.01289 -0.00523 -0.00596 -0.12188 0.00264 -0.02839 -0.01116 -0.07087 -0.09097 -0.01005 0.13144 -0.01278 -0.01521 0.02908 0.01065 0.03098 0.02476 -0.00790 -0.00334 -0.00302 0.00010 0.00312 -0.00264 -0.01324 -0.45969 0.04067 -0.35004 -1.04017 -0.04914 -0.11310 0.76915 -0.24937 -0.54761 -0.58028 0.15881 -0.54816 -0.28756 -0.29482 0.27430 -0.94213 1.24956 1.64073 1.81722 -0.47835 -0.70098 -0.25667 0.51117 -0.86761 -0.08371 -0.52727 0.16868 -0.36629 0.67101 1.42650 0.56759 2.54242 -0.35512 1.46808 1.78101 0.30251 0.20513 0.82202 -0.08250 -0.17140 0.61068 0.38712 -0.18117 -0.16502 0.17198 -0.44341 0.08920 -1.02710 -0.20015 0.30245 -0.12034 -0.55783 -0.31990 -0.64440 1.25213 2.85108 1.29075 0.88777 2.21436 2.76011 -0.39403 0.00667 0.00644 -0.01578 -0.00253 0.00390 -0.05185 -0.00863 0.06152 -0.00769 -0.02011 -0.01927 -0.07031 -0.09217 0.06688 0.06004 -0.10778 0.04738 -0.03066 0.04115 -0.04383 -0.00279 -0.00452 -0.01440 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22398 0.97476 1.01074 1.09210 0.90260 1.80066 1.78883 1.79819 0.22719 0.22853 0.22754 0.90020 0.74532 0.86740 0.89143 0.62071 0.81997 0.74387 1.22397 0.97490 1.01053 1.09497 0.89960 1.79871 1.79022 1.79861 0.22741 0.22831 0.22746 0.87504 0.76447 0.87339 0.84905 0.63668 0.81811 0.74386 1.22397 0.97475 1.01109 1.09086 0.90735 1.80069 1.80300 1.78380 0.22742 0.22703 0.22908 0.89822 0.92991 0.67980 0.89685 0.92153 0.50938 1.13094 0.86132 1.02685 0.90798 1.36415 1.18715 1.38982 0.43871 0.34939 0.48854 1.17425 0.81399 0.75124 0.28344 0.86175 0.93495 0.84854 -0.29860 -0.05537 0.23245 1.17439 0.81388 0.78113 0.26417 0.92313 0.76984 0.84529 -0.03835 0.05164 0.17153 1.17436 0.81401 0.75670 0.52007 0.93606 0.94049 0.75304 0.02685 0.13789 0.21709 1.17461 0.81371 0.69210 1.15273 0.91525 0.77867 0.78557 0.20926 0.24678 0.18418 1.17431 0.81412 0.75249 0.52596 0.90978 0.95581 0.78451 0.05571 0.13608 0.24850 1.17436 0.81413 0.75534 0.51619 0.92466 0.94293 0.76414 0.01446 0.09916 0.23543 1.17440 0.81412 0.75993 0.50837 0.95547 0.91749 0.74542 0.14017 -0.05340 0.22902 0.51376 0.21616 0.51300 0.22316 0.51848 0.23683 0.51812 0.23603 -3.6809 1.2142 -0.0045 3.8760 -78.9753 -80.2610 -85.8721 -0.1540 0.1665 -0.2926 2.7275 1.4418 -4.1693 -0.1540 0.1665 -0.2926 -171.2791 -8.8280 -1.0519 -53.6010 -10.3872 0.9120 -37.8298 -10.1073 2.0576 -0.1308 -1818.3501 -757.6043 -392.5694 -36.3128 1.5686 -31.6573 -0.9655 -7.9011 -1.4336 -415.9267 -393.8460 -199.9495 -1.9327 7.8730 -7.6608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.43230319999992 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClFC3C3C3CC3C3C3HHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.008421 0.000000 3.009878 3.037562 0.000000 4.740610 3.105370 3.105099 0.000000 2.826824 2.799415 2.798729 2.439724 0.000000 4.179887 3.299209 3.296765 1.401485 1.421445 0.000000 3.054240 3.909976 3.908283 3.707411 1.418560 2.417062 0.000000 1.873743 1.873061 1.877767 2.881937 1.511019 2.546509 2.572862 0.000000 5.301048 4.588137 4.582809 2.394169 2.482477 1.401936 2.825130 3.854771 0.000000 4.454579 5.046199 5.042484 4.190637 2.466055 2.789522 1.411030 3.866697 2.442316 0.000000 5.409874 5.328639 5.323304 3.686994 2.860969 2.423159 2.449395 4.371559 1.411771 1.412390 0.000000 2.526839 4.171161 4.169932 4.599927 2.169336 3.411628 1.092477 2.784251 3.917587 2.171579 3.436588 0.000000 6.281432 5.222990 5.216538 2.593066 3.457208 2.157162 3.918289 4.703665 1.093689 3.447319 2.196634 5.010759 0.000000 4.994161 5.947753 5.944479 5.284899 3.449474 3.883752 2.169219 4.740366 3.436302 1.094263 2.179114 2.491218 4.360435 0.000000 6.460370 6.371142 6.364598 4.565739 3.955504 3.416733 3.443087 5.466048 2.174143 2.182045 1.094536 4.342608 2.535186 2.518582 0.000000 1.0069989 0.5820629 0.4824751 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= 140 140 140 140 140 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3741 NPrTT= 18006 LenC2= 3369 LenP2D= 10988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.58D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1748.26082268356 -1748.21804592485 0.042776758713 -1748.36155473176 -0.143508806911 -1748.39499562254 -0.033440890780 -1748.42582821004 -0.030832587506 -1748.42674479511 -0.000916585062 -1748.42702824042 -0.000283445314 -1748.42705455872 -0.000026318297 -1748.42712676000 -0.000072201278 -1748.42712661107 0.000000148928 -1748.42712709622 -0.000000485148 -1748.42712725283 -0.000000156616 -1748.42712728669 -0.000000033856 -1748.42712728734 -0.000000000647 -1748.42712728737 -0.000000000033 -1748.42712728738 -0.000000000013 -1748.42712729 16 1.743601031715e+03 -5.954697225286e+03 1.556284593504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089873. IVT= 81060 IEndB= 81060 NGot= 4160749568 MDV= 4109121728 LenX= 4109121728 LenY= 4109101123 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44815898e+00 4.77705389e-01 -1.78353329e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 9 6 6 6 6 6 6 6 1 1 1 1 0.011120500 0.026667493 0.013085587 0.014484898 -0.018928488 0.018961372 0.007278632 0.002284619 -0.032737808 0.009625446 -0.041898421 -0.004656665 0.021143370 -0.001330207 0.006425332 -0.028617789 0.027500122 -0.000983805 -0.012247809 0.011834532 -0.004348823 -0.002302978 0.000209715 0.002405797 -0.006550905 -0.012214814 0.000281187 -0.004310810 0.008829050 -0.001054981 -0.008864320 -0.001610767 0.000305255 0.008288858 0.000915645 0.001960678 -0.000972073 -0.006296192 0.000116872 -0.002242263 0.005204937 0.000057761 -0.005832757 -0.001167222 0.000182241 0.041898421 0.013226662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1748.44526407359 -1748.44531478748 -0.000050713893 -1748.44531238782 0.000002399666 -1748.44531558081 -0.000003192993 -1748.44531559527 -0.000000014457 -1748.44531562533 -0.000000030068 -1748.44531562568 -0.000000000348 -1748.44531562573 -0.000000000044 -1748.44531562573 -0.000000000009 -1748.44531563 9 1.742777480932e+03 -5.909500587289e+03 1.534221560091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089873. IVT= 81060 IEndB= 81060 NGot= 4160749568 MDV= 4109121728 LenX= 4109121728 LenY= 4109101123 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728407 -100.721153 -100.720322 -24.293941 -10.090749 -10.019364 -9.968492 -9.944011 -9.943436 -9.940843 -9.936241 -9.207296 -9.199851 -9.198978 -7.033846 -7.026632 -7.025763 -7.018973 -7.018861 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74387 1.22396 0.97501 1.01062 1.09593 0.90563 1.79934 1.78436 1.80295 0.22748 0.22916 0.22725 0.88081 0.68485 0.92673 0.89243 0.56035 0.94055 0.74388 1.22396 0.97496 1.01108 1.09554 0.91091 1.80051 1.79584 1.79009 0.22750 0.22795 0.22856 0.89486 0.83455 0.75971 0.90480 0.79370 0.67602 0.74388 1.22396 0.97496 1.01111 1.09535 0.91120 1.80072 1.80026 1.78543 0.22750 0.22747 0.22911 0.89737 0.89229 0.69832 0.91012 0.88076 0.58795 1.13100 0.86129 1.02829 0.91574 1.35660 1.17055 1.38747 0.45487 0.37034 0.49686 1.17432 0.81404 0.75152 0.32596 0.85209 0.91878 0.84070 -0.29928 -0.04336 0.23130 1.17453 0.81386 0.78179 0.32818 0.90642 0.74323 0.83332 -0.06723 0.02737 0.17605 1.17441 0.81402 0.75689 0.54880 0.92676 0.92989 0.74711 0.03815 0.15145 0.22598 1.17483 0.81370 0.69932 1.13312 0.88658 0.73783 0.75258 0.16714 0.21996 0.18800 1.17434 0.81413 0.75280 0.54028 0.90077 0.94912 0.78322 0.04847 0.13242 0.24567 1.17439 0.81416 0.75511 0.52614 0.91359 0.93349 0.76545 0.02190 0.08926 0.23632 1.17444 0.81415 0.75982 0.52713 0.94990 0.90515 0.74161 0.13846 -0.04544 0.22727 0.50998 0.22924 0.50794 0.22729 0.51391 0.24496 0.51388 0.24269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl F C C C C C C C H H H H 0.088719 0.105599 0.102241 -0.173012 0.433922 0.282475 -0.313439 -0.773068 -0.341231 -0.229818 -0.192483 0.260773 0.264769 0.241121 0.243431 0.00000 -1.53874123e+00 6.09546427e-01 9.38416415e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9111 1.5493 0.2385 4.2135 -78.3862 -80.9249 -85.9108 0.3474 0.1831 0.5924 3.3544 0.8157 -4.1702 0.3474 0.1831 0.5924 -178.7009 -5.5150 4.4210 -55.7531 -9.3020 2.0252 -38.7432 -11.8017 5.3869 -2.2973 -1884.9729 -784.7895 -424.3007 -40.2633 4.9570 -29.9161 -19.5127 1.4155 -25.6344 -431.3211 -410.7234 -210.4259 -2.4599 4.1461 -18.4172 0 -1748.4453156 8.795E-9 1.667E-4 2.4939416,0.6064829,-3.1004246,0.2583184,0.1361229,0.4404062 C01 [X(C7H4Cl3F1)] -1.5387412 0.6095464 0.0938416 @ 0.000009897 -0.000109329 0.000039044 0.000081750 -0.000251391 0.000350422 -0.000066892 0.000044639 0.000204279 0.000115609 -0.000041094 -0.000007001 0.000150439 -0.000056482 0.000181610 0.000020267 0.000138980 0.000010224 -0.000109917 0.000018322 -0.000094999 -0.000341907 0.000287443 -0.000803185 0.000001968 0.000057307 0.000050009 -0.000038918 -0.000054631 0.000046417 0.000030520 0.000053502 -0.000049261 0.000065682 -0.000028358 0.000067537 0.000027382 -0.000025470 0.000021186 0.000042397 0.000011096 -0.000044091 0.000011722 -0.000044535 0.000027809 209.43230319999992 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClFC3C3C3CC3C3C3HHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000068104 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4Cl3F)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.43230319999992 0 1 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClFC3C3C3CC3C3C3HHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23113.inp" -scrdir="/scratch/" chk=000068104-Freq.chk nprocshared=8 mem=31GB #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 000068104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 19 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000858 0.000173 0.006784 0.002385 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.237367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.0562229956 142 316 142 53 53 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.43230319999992 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClFC3C3C3CC3C3C3HHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.008421 0.000000 3.009878 3.037561 0.000000 4.740610 3.105370 3.105099 0.000000 2.826824 2.799415 2.798730 2.439724 0.000000 4.179888 3.299209 3.296766 1.401484 1.421446 0.000000 3.054241 3.909976 3.908283 3.707411 1.418560 2.417063 0.000000 1.873744 1.873060 1.877767 2.881936 1.511019 2.546509 2.572862 0.000000 5.301048 4.588137 4.582809 2.394169 2.482477 1.401936 2.825131 3.854771 0.000000 4.454579 5.046198 5.042485 4.190636 2.466054 2.789522 1.411030 3.866696 2.442315 0.000000 5.409874 5.328638 5.323305 3.686994 2.860968 2.423159 2.449395 4.371559 1.411771 1.412390 0.000000 2.526839 4.171161 4.169932 4.599927 2.169335 3.411628 1.092477 2.784251 3.917587 2.171579 3.436588 0.000000 6.281432 5.222990 5.216538 2.593065 3.457208 2.157162 3.918289 4.703665 1.093689 3.447319 2.196634 5.010759 0.000000 4.994161 5.947753 5.944479 5.284899 3.449474 3.883752 2.169219 4.740366 3.436302 1.094264 2.179114 2.491218 4.360436 0.000000 6.460370 6.371141 6.364598 4.565738 3.955504 3.416732 3.443086 5.466047 2.174142 2.182045 1.094536 4.342608 2.535187 2.518582 0.000000 C7H4Cl3F C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.43230319999992 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClFC3C3C3CC3C3C3HHHH/rB:;;;;s4s5;s5;s1s2s3s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 1.0069990 0.5820628 0.4824750 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= 3741 NPrTT= 18006 LenC2= 3369 LenP2D= 10988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 7.58D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1748.28225879811 -1747.68751601595 0.594742782159 -1748.40969555245 -0.722179536494 -1748.41248755820 -0.002792005754 -1748.44450989790 -0.032022339699 -1748.44447138304 0.000038514859 -1748.44528713283 -0.000815749787 -1748.44533299164 -0.000045858809 -1748.44534000801 -0.000007016370 -1748.44534308941 -0.000003081401 -1748.44533448476 0.000008604652 -1748.44533468544 -0.000000200682 -1748.44533455294 0.000000132505 -1748.44533480836 -0.000000255423 -1748.44533481538 -0.000000007025 -1748.44533481549 -0.000000000111 -1748.44533481553 -0.000000000039 -1748.44533481554 -0.000000000002 -1748.44533482 18 1.742777515243e+03 -5.909500907479e+03 1.534221834425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090101. IVT= 81288 IEndB= 81288 NGot= 4160749568 MDV= 4109121500 LenX= 4109121500 LenY= 4109100895 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= 10153 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013625. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.83D-15 2.08D-09 XBig12= 2.38D+02 6.67D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.83D-15 2.08D-09 XBig12= 4.53D+01 1.63D+00. 45 vectors produced by pass 2 Test12= 9.83D-15 2.08D-09 XBig12= 6.41D-01 1.05D-01. 45 vectors produced by pass 3 Test12= 9.83D-15 2.08D-09 XBig12= 8.72D-04 3.60D-03. 42 vectors produced by pass 4 Test12= 9.83D-15 2.08D-09 XBig12= 4.23D-07 1.14D-04. 11 vectors produced by pass 5 Test12= 9.83D-15 2.08D-09 XBig12= 4.31D-11 8.09D-07. 3 vectors produced by pass 6 Test12= 9.83D-15 2.08D-09 XBig12= 1.48D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 236 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.429 3.270 109.342 0.019 -0.032 68.266 222.536 7.531 238.123 0.030 -0.121 124.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT325.200S Thu Jun 1 16:18:13 2017 -100.72839 -100.72115 -100.72032 -24.29394 -10.09074 -10.01936 -9.96849 -9.94401 -9.94344 -9.94085 -9.93624 -9.20728 -9.19985 -9.19897 -7.03383 -7.02663 -7.02576 -7.01896 -7.01885 -7.01151 -7.01133 -7.01064 -7.01047 -1.12590 -0.86485 -0.81148 -0.76589 -0.76041 -0.72490 -0.70746 -0.62157 -0.58356 -0.55425 -0.50365 -0.46938 -0.46403 -0.43624 -0.43231 -0.41913 -0.41173 -0.40848 -0.36922 -0.35453 -0.34135 -0.33159 -0.30810 -0.30217 -0.29425 -0.28303 -0.27594 -0.26564 -0.25857 -0.24625 -0.09670 -0.09616 -0.06581 -0.05865 -0.01853 0.02958 0.08099 0.10680 0.11280 0.12234 0.13576 0.15611 0.20015 0.21301 0.22175 0.24216 0.24572 0.28497 0.29658 0.31270 0.32179 0.33111 0.33634 0.34485 0.35775 0.36555 0.37524 0.37934 0.38274 0.41873 0.42239 0.43539 0.46857 0.47052 0.53578 0.54771 0.57351 0.58374 0.60211 0.60868 0.61228 0.64583 0.65181 0.67003 0.70134 0.72331 0.72889 0.74086 0.77696 0.86057 0.87319 0.89697 0.91223 0.92881 0.95433 0.96908 0.97024 1.00194 1.02457 1.08347 1.10448 1.16714 1.19165 1.28483 1.42942 1.93283 5.84771 5.85697 5.87638 5.88816 5.89366 5.89971 5.90107 5.90326 5.91985 8.60935 8.68721 8.72955 22.22755 22.45851 22.51597 22.54248 22.61519 22.63061 22.73483 52.97845 217.49079 217.56585 217.61511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl F C C C C C C C H H H H 0.088716 0.105611 0.102272 -0.173033 0.434069 0.282573 -0.313414 -0.773233 -0.341285 -0.229778 -0.192544 0.260727 0.264762 0.241103 0.243455 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl F C C C C C C C 0.088716 0.105611 0.102272 -0.173033 0.434069 0.282573 -0.052687 -0.773233 -0.076523 0.011325 0.050911 0.00000 1.49038327e+00 7.25875292e-01 -6.82628425e-03 1.25428685e+02 3.27049668e+00 1.09342000e+02 1.91137076e-02 -3.15436417e-02 6.82664427e+01 -7.7790 0.0016 0.0025 0.0028 0.4245 4.0257 49.5610 96.6193 149.3850 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 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 49.5491 96.6180 149.3840 184.3913 210.0763 244.6425 246.3722 284.9528 320.1056 365.2999 442.0891 457.0274 517.6858 534.0940 608.2338 664.9663 718.2651 750.4412 769.4847 775.0336 865.3090 869.1031 953.0090 988.0411 1040.4992 1096.2924 1171.4033 1187.9041 1216.5485 1271.7277 1376.6081 1435.9959 1467.4852 1581.9357 1613.0511 3148.2531 3164.5251 3179.8904 3187.9370 9.5574 6.6679 15.7701 9.1156 20.2544 13.6284 11.2025 23.7753 6.0133 21.6105 7.1397 3.6586 9.8960 4.1320 7.6266 5.9557 10.0678 2.7322 6.9876 1.4824 7.0863 1.5068 1.3727 1.3293 2.1105 2.5941 1.2157 1.8593 3.1591 1.4799 10.0880 2.3853 2.6470 6.6039 7.2735 1.0867 1.0918 1.0950 1.0985 0.0138 0.0367 0.2073 0.1826 0.5267 0.4806 0.4006 1.1374 0.3630 1.6991 0.8221 0.4502 1.5626 0.6945 1.6624 1.5516 3.0602 0.9066 2.4377 0.5246 3.1262 0.6706 0.7346 0.7646 1.3462 1.8369 0.9828 1.5458 2.7547 1.4102 11.2636 2.8980 3.3586 9.7370 11.1504 6.3460 6.4418 6.5236 6.5774 0.2868 0.2072 0.0659 0.0077 0.8429 0.0235 1.9379 3.1555 0.4277 0.8565 13.4872 0.0232 20.2625 17.6647 26.0694 160.3225 119.1055 109.8154 9.6432 15.2181 53.3580 8.0009 0.5990 0.0975 1.6160 21.5306 17.5960 29.7011 37.5126 33.8473 3.1918 39.5807 42.7892 17.8972 34.2335 2.8370 9.5062 1.5910 7.4390 17 17 17 9 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.17 0.06 0.15 -0.11 -0.06 -0.15 -0.11 0.00 0.00 0.37 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 -0.32 0.00 0.00 -0.13 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 -0.52 0.00 0.00 -0.18 0.00 0.00 -0.03 0.20 -0.02 0.02 -0.20 0.02 0.02 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.09 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.39 0.00 0.00 -0.46 0.00 0.00 0.02 0.00 0.00 -0.54 -0.28 -0.09 0.00 0.29 0.02 -0.07 0.30 0.02 0.07 -0.41 0.16 0.00 -0.02 0.16 0.00 -0.18 0.05 0.00 0.07 0.09 0.00 0.01 0.09 0.00 -0.18 -0.14 0.00 0.09 -0.10 0.00 -0.05 -0.20 0.00 0.14 0.15 0.00 -0.29 -0.20 0.00 0.23 -0.16 0.00 -0.05 -0.32 0.00 0.00 0.00 -0.13 -0.19 0.07 -0.05 0.19 -0.07 -0.05 0.00 0.00 0.37 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 0.00 0.26 0.00 0.00 -0.11 0.00 0.00 0.39 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