Gaussian 09 GINC-KIMIK2062 CBGUSER 000092384 EM64L-G09RevD.01 20-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 372.8457999999999 0 1 AuxInfo=1/0/N:16,17,12,13,18,19,8,9,14,15,10,11,5,6,3,4,1,2,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s8;s9;s3s10;s4s11;s12;s13;s5s14s16;s6s15s17;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24530.inp" -scrdir="/scratch/" chk=000092384.chk nprocshared=4 mem=3GB #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 000092384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 0 0 0 0 0 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 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 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 10 11 14 15 18 19 8 9 10 12 11 13 14 15 16 20 17 21 18 19 18 22 19 23 1.7358 1.7358 1.7393 1.7393 1.7306 1.7304 1.3636 1.3836 1.3948 1.3949 1.3846 1.3855 1.3948 1.3948 1.3949 1.0865 1.3949 1.0858 1.3948 1.3949 1.3949 1.0871 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 10 7 7 11 1 1 8 2 2 9 8 8 16 9 9 17 3 3 10 4 4 11 12 12 18 13 13 19 5 5 14 6 6 15 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 19 19 19 9 10 12 12 11 13 13 8 14 14 9 15 15 16 20 20 17 21 21 10 18 18 11 19 19 18 22 22 19 23 23 14 16 16 15 17 17 117.6049 121.615 118.3782 120.0068 120.9059 117.6587 121.4354 118.3702 121.6329 119.9969 119.0726 121.6354 119.292 119.9947 121.2588 118.7427 119.2625 121.7909 118.9427 120.2012 119.7977 120.0011 120.2004 119.7925 120.007 119.9978 118.9785 121.0235 120.0102 118.9673 121.0224 122.6892 117.3082 120.0027 122.6956 117.3115 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 1 1 8 8 2 2 9 9 8 8 20 20 9 9 21 21 3 3 10 10 4 4 11 11 12 12 22 22 13 13 23 23 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 12 11 13 1 14 1 14 16 20 16 20 2 15 2 15 17 21 17 21 3 18 3 18 4 19 4 19 18 22 18 22 19 23 19 23 5 16 5 16 6 17 6 17 5 14 5 14 6 15 6 15 119.995 -60.0747 120.0054 -60.0593 -0.0322 179.9197 -179.9614 -0.0095 -179.9282 -0.6443 0.0033 179.2872 -0.0296 179.9353 -179.9626 0.0024 -179.9395 -0.6684 -0.0045 179.2667 -0.0516 179.9609 179.9981 0.0106 -0.0389 179.9697 179.9971 0.0058 0.0019 179.8571 -179.3 0.5552 -0.0014 179.8508 -179.2935 0.5587 -0.0036 -179.993 179.984 -0.0055 0.0051 179.997 179.9965 -0.0116 -179.9908 -0.0008 0.157 -179.853 -179.9982 0.0095 0.1527 -179.8396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 51126 LenC2= 8383 LenP2D= 25426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.41D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01327 0.02018 0.02155 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02160 0.02166 0.02175 0.02195 0.02200 0.02204 0.02226 0.02271 0.02326 0.02546 0.15620 0.15998 0.15999 0.16048 0.19501 0.22493 0.22596 0.24485 0.24587 0.24790 0.24904 0.24997 0.25000 0.25000 0.25000 0.25044 0.25160 0.25405 0.27614 0.31548 0.31770 0.31908 0.32245 0.32457 0.34555 0.35144 0.35247 0.35254 0.35488 0.42575 0.42689 0.42849 0.43310 0.46298 0.46482 0.46485 0.46564 0.46690 0.47174 0.47760 0.49855 0.50525 0.53821 RFO step: Lambda=-7.52611978D-07. 1 2 0.00152590 0.00000096 0.00000062 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.39619 3.39682 3.39623 3.39641 3.41626 3.41641 2.66329 2.66206 2.67718 2.66832 2.67764 2.66850 2.67660 2.67616 2.65920 2.06620 2.65933 2.06616 2.67245 2.67255 2.66265 2.06534 2.66234 2.06536 2.09936 2.04154 2.13881 2.09921 2.03979 2.14165 2.09840 2.07691 2.11435 2.09192 2.07649 2.11421 2.09249 2.09161 2.09372 2.09776 2.09177 2.09438 2.09693 2.09491 2.10500 2.08327 2.09492 2.10488 2.08337 2.09507 2.10195 2.08608 2.09549 2.10158 2.08604 2.11030 2.06765 2.10523 2.11047 2.06790 2.10480 2.52771 -0.70520 2.56155 -0.66784 -0.08526 3.05825 -3.13773 0.00578 -3.05879 0.06788 -0.01144 3.11523 -0.08119 3.06213 -3.13728 0.00604 -3.06217 0.06422 -0.01123 3.11516 0.00079 -3.13666 3.14042 0.00298 0.00005 -3.13722 3.13988 0.00261 0.00829 3.13633 -3.11834 0.00969 0.00773 3.13609 -3.11864 0.00972 0.00283 3.13963 3.14025 -0.00613 0.00302 3.13982 3.14026 -0.00612 3.13742 0.00050 0.00926 -3.12766 3.13788 0.00096 0.00940 -3.12752 0.00012 0.00005 0.00022 0.00020 -0.00008 -0.00009 -0.00031 -0.00005 0.00006 0.00005 0.00004 0.00003 -0.00005 -0.00002 -0.00004 0.00004 -0.00003 0.00004 0.00012 0.00012 0.00004 0.00002 0.00005 0.00002 -0.00018 0.00009 -0.00005 -0.00003 0.00010 -0.00013 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00005 0.00004 -0.00008 0.00005 0.00002 -0.00008 0.00007 -0.00004 -0.00001 0.00005 -0.00005 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00010 -0.00007 -0.00004 0.00009 -0.00005 0.00005 0.00007 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00012 -0.00016 0.00001 0.00000 -0.00024 -0.00025 -0.00035 -0.00017 0.00004 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00010 0.00010 0.00000 0.00003 0.00000 0.00003 0.00005 0.00008 -0.00004 -0.00007 0.00008 -0.00010 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00007 -0.00005 -0.00002 0.00005 -0.00004 -0.00001 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00009 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00011 -0.00012 0.00001 0.00010 -0.00011 0.00124 0.00094 0.00104 0.00064 -0.00001 -0.00030 0.00029 -0.00001 0.00021 0.00030 -0.00009 0.00000 -0.00007 -0.00034 0.00032 0.00005 0.00023 0.00036 -0.00017 -0.00004 0.00002 -0.00017 0.00033 0.00013 -0.00001 -0.00017 0.00026 0.00010 0.00007 -0.00009 -0.00002 -0.00018 0.00013 -0.00004 0.00000 -0.00017 0.00006 -0.00035 0.00026 -0.00015 0.00006 -0.00030 0.00022 -0.00014 -0.00035 0.00005 -0.00019 0.00021 -0.00033 0.00003 -0.00015 0.00020 0.00038 0.00018 0.00063 0.00058 -0.00022 -0.00024 -0.00041 0.00004 0.00010 0.00016 0.00002 0.00009 -0.00012 -0.00006 -0.00010 0.00008 -0.00010 0.00009 0.00019 0.00019 0.00007 0.00004 0.00010 0.00003 -0.00022 0.00023 0.00002 -0.00016 0.00027 -0.00029 0.00008 -0.00009 0.00010 -0.00001 0.00002 0.00016 -0.00018 0.00014 -0.00040 0.00027 0.00004 -0.00041 0.00038 -0.00016 -0.00005 0.00021 -0.00019 -0.00003 0.00022 0.00006 0.00004 -0.00010 0.00002 0.00008 -0.00009 -0.00011 0.00035 -0.00024 -0.00015 0.00032 -0.00017 0.00026 0.00131 -0.00178 -0.00100 -0.00017 0.00060 -0.00120 -0.00042 -0.00072 -0.00013 0.00038 0.00097 -0.00035 0.00036 -0.00109 -0.00038 -0.00041 0.00016 0.00041 0.00097 0.00007 0.00090 -0.00073 0.00010 0.00010 0.00075 -0.00062 0.00003 -0.00001 0.00046 -0.00059 -0.00013 -0.00008 0.00041 -0.00064 -0.00015 -0.00009 0.00110 -0.00093 0.00027 -0.00014 0.00095 -0.00080 0.00030 0.00085 -0.00031 0.00039 -0.00078 0.00080 -0.00027 0.00031 -0.00076 0.00027 0.00002 0.00064 0.00058 -0.00046 -0.00050 -0.00077 -0.00013 0.00014 0.00016 0.00006 0.00008 -0.00011 -0.00004 -0.00009 0.00009 -0.00008 0.00008 0.00028 0.00029 0.00007 0.00007 0.00010 0.00007 -0.00017 0.00032 -0.00002 -0.00023 0.00036 -0.00039 0.00006 -0.00009 0.00011 -0.00002 0.00004 0.00018 -0.00022 0.00021 -0.00045 0.00025 0.00009 -0.00045 0.00037 -0.00020 -0.00010 0.00030 -0.00024 -0.00007 0.00031 0.00011 -0.00001 -0.00009 0.00005 0.00004 -0.00008 -0.00010 0.00046 -0.00036 -0.00014 0.00042 -0.00027 0.00151 0.00224 -0.00074 -0.00035 -0.00018 0.00030 -0.00091 -0.00043 -0.00051 0.00017 0.00028 0.00096 -0.00042 0.00003 -0.00077 -0.00033 -0.00017 0.00052 0.00024 0.00093 0.00009 0.00072 -0.00040 0.00023 0.00009 0.00059 -0.00036 0.00013 0.00006 0.00037 -0.00061 -0.00031 0.00005 0.00036 -0.00064 -0.00032 -0.00003 0.00075 -0.00067 0.00012 -0.00008 0.00065 -0.00058 0.00015 0.00050 -0.00026 0.00019 -0.00057 0.00047 -0.00024 0.00016 -0.00056 3.39646 3.39684 3.39687 3.39699 3.41580 3.41592 2.66252 2.66193 2.67733 2.66848 2.67770 2.66858 2.67649 2.67612 2.65910 2.06628 2.65925 2.06624 2.67274 2.67284 2.66273 2.06541 2.66244 2.06543 2.09920 2.04186 2.13879 2.09897 2.04015 2.14127 2.09845 2.07682 2.11446 2.09190 2.07652 2.11440 2.09226 2.09182 2.09327 2.09800 2.09185 2.09393 2.09730 2.09471 2.10490 2.08357 2.09468 2.10481 2.08368 2.09518 2.10194 2.08599 2.09554 2.10161 2.08596 2.11020 2.06811 2.10487 2.11033 2.06832 2.10453 2.52921 -0.70295 2.56081 -0.66819 -0.08544 3.05855 -3.13864 0.00535 -3.05930 0.06805 -0.01115 3.11620 -0.08161 3.06216 -3.13805 0.00571 -3.06235 0.06474 -0.01099 3.11609 0.00088 -3.13594 3.14002 0.00321 0.00014 -3.13663 3.13951 0.00274 0.00835 3.13670 -3.11896 0.00939 0.00778 3.13645 -3.11928 0.00940 0.00280 3.14038 3.13958 -0.00602 0.00293 3.14047 3.13968 -0.00597 3.13792 0.00024 0.00945 -3.12823 3.13835 0.00071 0.00956 -3.12808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000061 0.006085 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.829600e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 10 11 14 15 18 19 8 9 10 12 11 13 14 15 16 20 17 21 18 19 18 22 19 23 1.7972 1.7975 1.7972 1.7973 1.8078 1.8079 1.4094 1.4087 1.4167 1.412 1.4169 1.4121 1.4164 1.4162 1.4072 1.0934 1.4073 1.0934 1.4142 1.4143 1.409 1.0929 1.4088 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 8 7 7 10 7 7 11 1 1 8 2 2 9 8 8 16 9 9 17 3 3 10 4 4 11 12 12 18 13 13 19 5 5 14 6 6 15 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 19 19 19 9 10 12 12 11 13 13 8 14 14 9 15 15 16 20 20 17 21 21 10 18 18 11 19 19 18 22 22 19 23 23 14 16 16 15 17 17 120.2847 116.9717 122.5449 120.2756 116.8713 122.7076 120.2292 118.9981 121.1436 119.8582 118.9738 121.1355 119.8906 119.8405 119.9613 120.1926 119.8495 119.9993 120.1455 120.0293 120.6077 119.3625 120.0301 120.601 119.3685 120.0389 120.4328 119.5237 120.0628 120.4114 119.5215 120.9111 118.4674 120.621 120.921 118.4822 120.5963 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 9 9 8 8 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 1 1 8 8 2 2 9 9 8 8 20 20 9 9 21 21 3 3 10 10 4 4 11 11 12 12 22 22 13 13 23 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 12 11 13 1 14 1 14 16 20 16 20 2 15 2 15 17 21 17 21 3 18 3 18 4 19 4 19 18 22 18 22 19 23 19 23 5 16 5 16 6 17 6 17 5 14 5 14 6 15 6 144.8268 -40.4047 146.766 -38.2644 -4.8848 175.2248 -179.7787 0.331 -175.2559 3.8891 -0.6552 178.4897 -4.6517 175.4473 -179.7531 0.3459 -175.4494 3.6797 -0.6433 178.4858 0.0451 -179.7174 179.933 0.1706 0.003 -179.7493 179.9018 0.1495 0.475 179.6984 -178.668 0.5554 0.443 179.6847 -178.6849 0.5568 0.1619 179.8876 179.923 -0.3513 0.1728 179.8985 179.9236 -0.3507 179.7609 0.0287 0.5305 -179.2018 179.787 0.0548 0.5386 -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|-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 0 372.8457999999999 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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0.0492 8.2599 0.4899 0.1099 -10.7590 5.3894 -10530.6650 -1550.0489 -1403.0927 -173.2448 -1.2555 -215.2780 0.7067 0.0212 0.6482 -1968.4126 -1955.3297 -468.8496 0.8741 0.3170 -83.6262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 AuxInfo=1/0/N:16,17,12,13,18,19,8,9,14,15,10,11,5,6,3,4,1,2,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s8;s9;s3s10;s4s11;s12;s13;s5s14s16;s6s15s17;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.196258 0.000000 3.245323 7.793039 0.000000 7.774629 3.245111 10.383691 0.000000 5.606945 8.592680 3.257951 10.793847 0.000000 8.561954 5.607164 10.770011 3.258178 10.779030 0.000000 2.946583 2.943632 5.192944 5.191162 6.028305 6.028624 0.000000 2.775883 4.190813 4.108675 6.413159 4.622589 6.906748 1.409353 0.000000 4.176192 2.776042 6.404252 4.109074 6.906948 4.623405 1.408701 2.444000 0.000000 1.797188 5.140056 2.789973 7.598854 4.121237 8.120515 2.409248 1.416705 3.635275 0.000000 5.126729 1.797522 7.598597 2.789875 8.134990 4.121265 2.407606 3.642656 1.416949 4.811239 0.000000 4.097608 4.830799 4.630976 6.713711 4.090591 6.929550 2.474101 1.412015 2.997021 2.453139 4.129238 0.000000 4.807286 4.097627 6.688599 4.630952 6.913650 4.090932 2.475535 2.988446 1.412110 4.110100 2.452863 3.223140 0.000000 2.805188 6.413532 1.797208 8.853221 2.809771 9.193086 3.712855 2.451783 4.846599 1.416396 6.070993 2.833769 5.129236 0.000000 6.392880 2.805184 8.845831 1.797304 9.205634 2.810022 3.711697 4.851786 2.452192 6.066144 1.416162 5.149391 2.833649 7.285520 0.000000 4.623382 6.160976 4.110707 8.096983 2.771606 8.149382 3.745773 2.439536 4.377432 2.826494 5.536404 1.407186 4.438292 2.452593 6.531774 0.000000 6.132300 4.623173 8.068697 4.110436 8.136126 2.771752 3.746674 4.371439 2.439792 5.517099 2.825949 4.444244 1.407258 6.511769 2.452192 5.620043 0.000000 4.112670 6.839609 2.796084 9.060530 1.807806 9.193994 4.220938 2.815145 5.133162 2.443458 6.361866 2.439380 5.252455 1.414201 7.472895 1.409016 6.543770 0.000000 6.812722 4.112842 9.041109 2.796121 9.194497 1.807887 4.221129 5.133192 2.815881 6.349173 2.443375 5.267381 2.439592 7.462490 1.414253 6.555739 1.408850 7.539512 0.000000 4.950874 4.546262 5.724166 6.040452 4.944688 6.191964 2.727845 2.175167 2.773362 3.442762 3.699150 1.093385 2.934811 3.926990 4.535554 2.173295 3.925174 3.431352 4.618200 0.000000 4.523638 4.951515 6.006383 5.724126 6.160259 4.944373 2.731255 2.757799 2.175643 3.673290 3.442899 2.921703 1.093365 4.504303 3.926851 3.903283 2.172839 4.588408 3.431127 2.897187 0.000000 5.716275 6.840083 4.963425 8.547121 2.880903 8.433396 4.642474 3.433676 5.083832 3.919337 6.160780 2.175477 5.019289 3.437715 7.026972 1.092929 6.040033 2.167383 6.962770 2.510676 4.506181 0.000000 6.807818 5.716079 8.509653 4.963303 8.409925 2.881110 4.643697 5.074428 3.433772 6.136423 3.918808 5.020381 2.175327 6.999230 3.437421 6.033009 1.092944 6.942370 2.167222 4.524313 2.509616 6.354904 0.000000 0.4533449 0.0918953 0.0844782 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= 222 222 222 222 222 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 51126 LenC2= 8249 LenP2D= 24908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.78D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 222 222 222 225 226 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3293.71200395116 -3293.71979642288 -0.007792471722 -3293.90992887010 -0.190132447216 -3293.91204998455 -0.002121114447 -3293.98722550042 -0.075175515870 -3293.98868479426 -0.001459293845 -3293.98936080996 -0.000676015700 -3293.98938279671 -0.000021986748 -3293.98938774919 -0.000004952482 -3293.98948254502 -0.000094795831 -3293.98948479445 -0.000002249430 -3293.98948455715 0.000000237298 -3293.98948485845 -0.000000301295 -3293.98948486162 -0.000000003168 -3293.98948486203 -0.000000000411 -3293.98948486222 -0.000000000192 -3293.98948486214 0.000000000083 -3293.98948486 17 3.285189279131e+03 -1.209617980040e+04 3.369752848518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203096 IEndB= 203096 NGot= 402653184 MDV= 402527491 LenX= 402527491 LenY= 402466534 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.50307554e-02 -2.91373108e-03 -7.44678778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.001459255 -0.025333219 0.019740778 -0.001879476 0.024391240 0.019196125 -0.023923673 -0.018466848 0.003222567 0.023834692 0.018346005 0.003158905 -0.031404068 0.005333200 -0.018744051 0.031329276 -0.005300569 -0.018687582 0.009608521 -0.002254303 0.038046910 -0.007619953 0.011839027 -0.016370539 -0.012559586 -0.007493916 -0.003742541 0.003749852 0.007534705 -0.001608908 0.003376583 -0.003899313 -0.001971942 -0.002843470 0.009964559 -0.008256416 0.005353365 -0.014216826 -0.012593765 0.001200959 0.005680297 -0.001880541 0.000193845 -0.005048898 -0.002137742 0.008674212 0.006791589 -0.001452097 -0.008508349 -0.008037146 -0.002484016 0.017801675 0.004462738 0.004501723 -0.017753205 -0.004397555 0.004555613 0.005648615 0.000793783 0.001869910 -0.005857102 -0.000734542 0.001983631 -0.003022351 0.002671966 -0.003164862 0.003140384 -0.002625974 -0.003181160 0.038046910 0.012421376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3294.01299453099 -3294.01319382922 -0.000199298232 -3294.01319146711 0.000002362105 -3294.01319672253 -0.000005255415 -3294.01352996083 -0.000333238297 -3294.01353189747 -0.000001936647 -3294.01353020846 0.000001689017 -3294.01353239596 -0.000002187501 -3294.01353245448 -0.000000058521 -3294.01353245498 -0.000000000503 -3294.01353245513 -0.000000000152 -3294.01353245517 -0.000000000036 -3294.01353245516 0.000000000005 -3294.01353246 13 3.283754157624e+03 -1.196320786362e+04 3.304194265142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203096 IEndB= 203096 NGot= 402653184 MDV= 402527491 LenX= 402527491 LenY= 402466534 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V -100.733172 -100.732849 -100.731136 -100.730739 -100.729759 -100.729395 -18.845488 -10.017558 -10.017471 -10.010007 -10.009647 -10.006269 -10.005816 -10.002841 -10.002350 -9.956245 -9.955893 -9.954401 -9.954015 -9.212009 -9.211686 -9.209853 -9.209453 -9.208633 -9.208269 -7.038522 -7.038199 -7.036430 -7.036030 -7.034905 -7.034540 -7.023928 -7.023605 -7.022945 -7.022623 -7.021801 -7.021402 -7.020722 -7.020510 -7.020324 -7.020145 -7.019909 -7.019549 -1.032413 -0.871283 -0.865036 -0.822775 -0.818064 -0.804558 -0.797284 -0.782156 -0.780581 -0.718440 -0.703454 -0.701180 -0.682558 -0.615288 -0.595617 -0.586121 -0.563287 -0.528557 -0.494900 -0.486472 -0.480872 -0.462744 -0.438726 -0.436428 -0.425586 -0.425127 -0.414617 -0.414059 -0.396831 -0.386048 -0.384314 -0.380598 -0.361270 -0.355960 -0.335043 -0.333386 -0.319197 -0.307768 -0.306656 -0.306150 -0.302121 -0.294925 -0.293446 -0.291901 -0.275880 -0.275187 -0.249714 -0.248079 -0.247554 -0.225397 -0.088918 -0.086019 -0.082397 -0.081321 -0.078104 -0.068075 -0.022506 -0.015381 -0.000173 0.000433 0.048373 0.055521 0.057793 0.089744 0.098074 0.121959 0.128758 0.137424 0.170831 0.177975 0.193291 0.199153 0.206140 0.213060 0.231088 0.241305 0.248522 0.255498 0.286792 0.295841 0.306257 0.308301 0.308899 0.323205 0.325887 0.326563 0.335559 0.340404 0.340886 0.346749 0.352650 0.353214 0.359300 0.359410 0.371673 0.376432 0.382208 0.385005 0.390009 0.411543 0.430577 0.444964 0.448918 0.479651 0.486493 0.486812 0.495722 0.505273 0.507908 0.510655 0.520049 0.548126 0.568210 0.580143 0.587849 0.599110 0.608484 0.627273 0.633179 0.636900 0.644503 0.664155 0.679850 0.680419 0.682133 0.684553 0.709286 0.713135 0.714932 0.726140 0.741891 0.744604 0.753891 0.782189 0.829706 0.835779 0.872190 0.878460 0.881284 0.890036 0.936659 0.938404 0.942729 0.946929 0.968411 0.980675 1.004832 1.017123 1.058220 1.082288 1.129893 1.143948 1.156534 1.180807 1.199096 1.247291 1.264395 1.383055 1.396790 1.769971 5.819387 5.822170 5.826572 5.827466 5.855937 5.856564 5.858614 5.860445 5.876722 5.877092 5.885232 5.886382 5.889065 5.889438 5.901829 5.902709 5.958372 5.963345 8.659579 8.705577 8.843241 8.851282 8.921728 8.923874 22.190172 22.232125 22.495446 22.500940 22.519024 22.520032 22.590675 22.595203 22.618869 22.661300 22.734672 22.738035 41.536151 217.545388 217.598284 217.754546 217.764449 217.838147 217.839437 137.016830 137.016831 137.016849 137.016850 137.016866 137.016866 29.115016 15.956190 15.956220 15.955606 15.955612 15.954954 15.954950 15.955876 15.955876 15.954788 15.954796 15.954238 15.954248 21.398371 21.398371 21.398560 21.398562 21.398297 21.398297 20.478352 20.478354 20.478449 20.478455 20.478639 20.478639 20.497983 20.497983 20.498743 20.498741 20.498072 20.498074 20.499045 20.497950 20.499043 20.497953 20.498261 20.498257 2.541307 1.883659 1.977061 2.471531 2.562689 2.452109 2.660677 2.715696 2.487069 2.252788 2.174831 2.188561 2.241975 1.953469 1.786178 1.843483 1.847159 1.727380 1.448763 1.434680 1.724899 2.056986 1.918004 1.865281 1.772507 1.738090 1.486928 1.346326 1.844458 1.958887 1.850024 1.771747 1.719233 1.803863 1.815023 1.798020 1.914816 2.302591 2.278479 2.273149 2.192569 2.330868 2.425843 2.101786 2.634927 2.635983 1.938531 1.898469 1.898227 2.008590 1.683667 2.187054 2.179797 2.613434 1.707353 1.915702 2.805368 2.829133 3.108248 3.075090 1.912805 2.626161 2.054220 1.439945 1.424700 1.372369 1.551036 1.901674 1.169831 1.146404 1.445581 1.556045 2.017584 1.450746 1.488768 1.739401 1.449794 1.475422 1.470939 2.304506 1.634492 1.448591 1.820693 1.736858 1.945165 2.032565 1.700070 1.821402 1.928684 1.693914 1.921030 1.851787 2.306360 2.166487 1.844290 1.763414 1.885617 2.074061 1.596936 1.853583 2.567749 1.749011 1.894401 2.535460 2.457362 2.475692 2.399210 3.025168 2.902941 2.174310 2.462928 2.225504 2.565911 3.093360 2.754117 2.981421 3.032547 2.996717 3.119153 3.090579 3.144431 2.803750 3.058659 3.134720 3.004331 2.985464 3.142957 3.034933 2.780582 2.610008 2.797462 2.742181 2.755721 2.598625 3.037323 2.810686 3.100040 2.931140 2.986042 3.053342 3.034611 2.928923 3.094916 2.982935 3.192034 2.968370 3.022982 3.054657 2.974379 3.469259 3.500099 3.269710 3.435621 3.416709 3.479732 4.058215 3.650679 3.266528 2.967548 5.509779 16.522842 16.522321 16.519193 16.519082 16.527149 16.520825 16.549812 16.561281 16.513146 16.513199 16.533172 16.555847 16.569627 16.556639 16.587696 16.588025 16.504543 16.502944 34.796344 34.822947 34.895237 34.901983 34.927429 34.926729 57.406070 57.407129 57.405819 57.409057 57.408077 57.406367 57.395303 57.393453 57.394178 57.399378 57.384427 57.383617 105.840300 561.771765 561.829882 561.999669 562.010679 562.092422 562.093595 3.283754157624D+03 PT2240S 2017-06-20T02:11:15.000+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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.068851 0.073398 0.066479 0.067627 0.047891 0.050002 -0.267705 0.499561 0.523092 -0.336109 -0.344850 -0.332595 -0.334305 -0.054830 -0.056206 -0.195959 -0.194099 -0.178337 -0.180438 0.269349 0.273438 0.267456 0.268287 0.00000 -100.72940 -18.84549 -10.01756 -10.01747 -10.01001 -10.00965 -10.00627 -10.00582 -10.00284 -10.00235 -9.95624 -9.95589 -9.95440 -9.95402 -9.21201 -9.21169 -9.20985 -9.20945 -9.20863 -9.20827 -7.03852 -7.03820 -7.03643 -7.03603 -7.03490 -7.03454 -7.02393 -7.02361 -7.02295 -7.02262 -7.02180 -7.02140 -7.02072 -7.02051 -7.02032 -7.02014 -7.01991 -7.01955 -1.03241 -0.87128 -0.86504 -0.82278 -0.81806 -0.80456 -0.79728 -0.78216 -0.78058 -0.71844 -0.70345 -0.70118 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0.74460 0.75389 0.78219 0.82971 0.83578 0.87219 0.87846 0.88128 0.89004 0.93666 0.93840 0.94273 0.94693 0.96841 0.98068 1.00483 1.01712 1.05822 1.08229 1.12989 1.14395 1.15653 1.18081 1.19910 1.24729 1.26439 1.38306 1.39679 1.76997 5.81939 5.82217 5.82657 5.82747 5.85594 5.85656 5.85861 5.86044 5.87672 5.87709 5.88523 5.88638 5.88907 5.88944 5.90183 5.90271 5.95837 5.96335 8.65958 8.70558 8.84324 8.85128 8.92173 8.92387 22.19017 22.23213 22.49545 22.50094 22.51902 22.52003 22.59067 22.59520 22.61887 22.66130 22.73467 22.73803 41.53615 217.54539 217.59828 217.75455 217.76445 217.83815 217.83944 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97511 1.00935 1.09909 0.91588 1.80419 1.79581 1.78699 0.22670 0.22796 0.22859 0.94765 0.83398 0.72262 0.92915 0.82551 0.65360 0.74385 1.22399 0.97511 1.00936 1.09903 0.91595 1.80422 1.79585 1.78692 0.22670 0.22797 0.22860 0.94811 0.83435 0.72168 0.92965 0.82683 0.65254 0.74385 1.22399 0.97507 1.00951 1.09822 0.91589 1.78788 1.79941 1.79975 0.22830 0.22764 0.22735 0.73652 0.88041 0.88775 0.65228 0.88807 0.87124 0.74385 1.22399 0.97507 1.00951 1.09819 0.91588 1.78769 1.79964 1.79972 0.22832 0.22762 0.22735 0.73405 0.88322 0.88739 0.64899 0.89225 0.87072 0.74385 1.22400 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1.17437 0.81410 0.75396 0.51951 0.89121 0.82813 0.89849 -0.05586 0.19298 0.17865 1.17437 0.81410 0.75395 0.51959 0.89137 0.82755 0.89888 -0.05656 0.19434 0.17838 1.17443 0.81397 0.73954 0.68456 0.81408 0.87049 0.86835 0.00804 0.14232 0.01559 1.17443 0.81397 0.73949 0.68389 0.81492 0.86963 0.86862 0.00799 0.14338 0.01447 0.50977 0.20798 0.50980 0.20830 0.50917 0.22396 0.50920 0.22417 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.049971 0.049283 0.046882 0.046570 0.011366 0.010824 -0.262321 0.500007 0.500145 -0.319110 -0.318840 -0.345214 -0.344704 -0.034452 -0.034375 -0.195537 -0.195977 -0.131366 -0.130798 0.282246 0.281897 0.266867 0.266635 0.00000 -1.97764378e-02 8.82415230e-03 -1.27881442e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0503 0.0224 -3.2504 3.2509 -167.7699 -147.3436 -148.2818 -2.2988 0.0145 -0.0772 -13.3048 7.1215 6.1833 -2.2988 0.0145 -0.0772 -1.7726 2.3208 -129.9845 -0.5427 1.0331 -36.3277 -0.5011 0.6875 -48.3370 7.7387 -12265.9793 -886.0779 -1975.7604 93.7249 -5.6713 49.5962 -1.1610 -6.2266 -0.7986 -2140.3342 -2314.5085 -445.3693 -0.7887 -2.0805 -4.2919 0 -3294.0135325 3.253E-9 1.118E-4 -9.8917844,5.2946462,4.5971382,-1.709113,0.0107501,-0.057393 C01 [X(C12H4Cl6O1)] -0.0197764 0.0088242 -1.2788144 @ 0.000020527 -0.000078421 0.000094305 -0.000012001 0.000040907 0.000036822 -0.000173593 -0.000092296 0.000091269 0.000157767 0.000083594 0.000089335 0.000051234 -0.000040370 0.000057208 -0.000058851 0.000042152 0.000062437 -0.000248419 -0.000051671 -0.000160918 0.000383306 -0.000035622 0.000210939 -0.000034015 0.000087702 0.000047548 -0.000162629 0.000042934 -0.000093403 0.000091925 0.000028191 0.000008555 -0.000129814 0.000040120 -0.000101527 0.000076277 -0.000068159 -0.000076025 0.000279524 0.000065190 -0.000002205 -0.000237377 -0.000068967 -0.000029110 0.000117026 -0.000043154 0.000078961 -0.000112250 0.000032924 0.000067705 -0.000166605 0.000126365 -0.000191215 0.000161569 -0.000122247 -0.000181027 0.000069303 -0.000035486 0.000015357 -0.000075882 0.000044481 0.000019324 -0.000012014 0.000008151 -0.000022949 0.000014992 -0.000006318 -0.000021384 372.8457999999999 AuxInfo=1/0/N:16,17,12,13,18,19,8,9,14,15,10,11,5,6,3,4,1,2,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s8;s9;s3s10;s4s11;s12;s13;s5s14s16;s6s15s17;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000092384 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H4Cl6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.8457999999999 0 1 AuxInfo=1/0/N:16,17,12,13,18,19,8,9,14,15,10,11,5,6,3,4,1,2,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s8;s9;s3s10;s4s11;s12;s13;s5s14s16;s6s15s17;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25038.inp" -scrdir="/scratch/" chk=000092384-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 3 0 0 0 0 0 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 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| 0.000384 0.000112 0.041282 0.014724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.960903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2081.2458308647 246 544 246 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 AuxInfo=1/0/N:16,17,12,13,18,19,8,9,14,15,10,11,5,6,3,4,1,2,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s8;s9;s3s10;s4s11;s12;s13;s5s14s16;s6s15s17;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.196259 0.000000 3.245323 7.793039 0.000000 7.774630 3.245112 10.383691 0.000000 5.606944 8.592680 3.257951 10.793847 0.000000 8.561954 5.607165 10.770011 3.258178 10.779030 0.000000 2.946584 2.943632 5.192944 5.191163 6.028305 6.028624 0.000000 2.775883 4.190814 4.108674 6.413159 4.622588 6.906748 1.409354 0.000000 4.176192 2.776042 6.404252 4.109074 6.906948 4.623405 1.408701 2.444000 0.000000 1.797188 5.140056 2.789973 7.598854 4.121237 8.120515 2.409248 1.416704 3.635275 0.000000 5.126730 1.797522 7.598597 2.789875 8.134989 4.121266 2.407606 3.642657 1.416948 4.811239 0.000000 4.097608 4.830799 4.630976 6.713711 4.090591 6.929550 2.474101 1.412016 2.997021 2.453139 4.129238 0.000000 4.807286 4.097628 6.688599 4.630952 6.913650 4.090932 2.475536 2.988446 1.412111 4.110099 2.452864 3.223140 0.000000 2.805188 6.413532 1.797208 8.853221 2.809771 9.193086 3.712855 2.451782 4.846599 1.416397 6.070994 2.833770 5.129236 0.000000 6.392881 2.805184 8.845831 1.797304 9.205634 2.810022 3.711697 4.851787 2.452192 6.066143 1.416162 5.149392 2.833649 7.285520 0.000000 4.623382 6.160976 4.110706 8.096983 2.771606 8.149382 3.745773 2.439536 4.377433 2.826494 5.536404 1.407186 4.438292 2.452593 6.531774 0.000000 6.132301 4.623174 8.068696 4.110436 8.136125 2.771752 3.746674 4.371439 2.439793 5.517099 2.825950 4.444244 1.407259 6.511769 2.452193 5.620043 0.000000 4.112671 6.839609 2.796084 9.060531 1.807805 9.193994 4.220939 2.815146 5.133163 2.443459 6.361867 2.439381 5.252455 1.414202 7.472896 1.409016 6.543770 0.000000 6.812723 4.112842 9.041109 2.796120 9.194497 1.807886 4.221129 5.133193 2.815881 6.349173 2.443375 5.267381 2.439593 7.462491 1.414253 6.555739 1.408850 7.539513 0.000000 4.950875 4.546262 5.724166 6.040452 4.944688 6.191963 2.727846 2.175168 2.773362 3.442762 3.699150 1.093385 2.934810 3.926990 4.535554 2.173295 3.925174 3.431352 4.618200 0.000000 4.523638 4.951516 6.006382 5.724127 6.160259 4.944373 2.731255 2.757799 2.175644 3.673290 3.442900 2.921703 1.093365 4.504302 3.926852 3.903283 2.172840 4.588408 3.431127 2.897187 0.000000 5.716275 6.840084 4.963425 8.547122 2.880902 8.433396 4.642474 3.433677 5.083832 3.919337 6.160780 2.175477 5.019289 3.437715 7.026973 1.092930 6.040033 2.167383 6.962770 2.510677 4.506182 0.000000 6.807818 5.716079 8.509653 4.963303 8.409925 2.881110 4.643698 5.074429 3.433772 6.136423 3.918808 5.020381 2.175327 6.999230 3.437421 6.033009 1.092944 6.942371 2.167222 4.524313 2.509616 6.354905 0.000000 C12H4Cl6O 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 0 372.8457999999999 AuxInfo=1/0/N:16,17,12,13,18,19,8,9,14,15,10,11,5,6,3,4,1,2,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s8;s9;s3s10;s4s11;s12;s13;s5s14s16;s6s15s17;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4533448 0.0918953 0.0844782 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= 10731 NPrTT= 51126 LenC2= 8249 LenP2D= 24908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.78D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 222 222 222 225 226 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3293.77421415678 -3293.76152683336 0.012687323417 -3293.91572402061 -0.154197187245 -3293.94592769389 -0.030203673280 -3294.01076616571 -0.064838471820 -3294.01279380276 -0.002027637050 -3294.01318730239 -0.000393499638 -3294.01320258154 -0.000015279145 -3294.01321422436 -0.000011642820 -3294.01352880774 -0.000314583382 -3294.01353169221 -0.000002884467 -3294.01353082798 0.000000864223 -3294.01353186729 -0.000001039309 -3294.01353188057 -0.000000013274 -3294.01353188124 -0.000000000676 -3294.01353188140 -0.000000000162 -3294.01353188144 -0.000000000031 -3294.01353188 17 3.283754144626e+03 -1.196320768493e+04 3.304194177556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203488 IEndB= 203488 NGot= 402653184 MDV= 402527099 LenX= 402527099 LenY= 402466142 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.98D-14 1.39D-09 XBig12= 5.85D+02 1.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.98D-14 1.39D-09 XBig12= 8.80D+01 2.35D+00. 69 vectors produced by pass 2 Test12= 1.98D-14 1.39D-09 XBig12= 1.15D+00 1.57D-01. 69 vectors produced by pass 3 Test12= 1.98D-14 1.39D-09 XBig12= 2.92D-03 7.80D-03. 68 vectors produced by pass 4 Test12= 1.98D-14 1.39D-09 XBig12= 1.37D-06 1.02D-04. 24 vectors produced by pass 5 Test12= 1.98D-14 1.39D-09 XBig12= 2.10D-10 1.51D-06. 3 vectors produced by pass 6 Test12= 1.98D-14 1.39D-09 XBig12= 6.02D-14 1.96D-08. 1 vectors produced by pass 7 Test12= 1.98D-14 1.39D-09 XBig12= 2.38D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 372 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.964 0.356 176.719 -4.765 0.138 116.267 509.528 0.957 358.475 -22.045 0.297 210.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1948.100S 2017-06-20T02:19:30.000+02:00 -100.73317 -100.73285 -100.73114 -100.73074 -100.72976 -100.72940 -18.84549 -10.01756 -10.01747 -10.01001 -10.00965 -10.00627 -10.00582 -10.00284 -10.00235 -9.95624 -9.95589 -9.95440 -9.95402 -9.21201 -9.21169 -9.20985 -9.20945 -9.20863 -9.20827 -7.03852 -7.03820 -7.03643 -7.03603 -7.03490 -7.03454 -7.02393 -7.02361 -7.02295 -7.02262 -7.02180 -7.02140 -7.02072 -7.02051 -7.02032 -7.02014 -7.01991 -7.01955 -1.03241 -0.87128 -0.86504 -0.82278 -0.81806 -0.80456 -0.79728 -0.78216 -0.78058 -0.71844 -0.70345 -0.70118 -0.68256 -0.61529 -0.59562 -0.58612 -0.56329 -0.52856 -0.49490 -0.48647 -0.48087 -0.46274 -0.43873 -0.43643 -0.42559 -0.42513 -0.41462 -0.41406 -0.39683 -0.38605 -0.38431 -0.38060 -0.36127 -0.35596 -0.33504 -0.33339 -0.31920 -0.30777 -0.30666 -0.30615 -0.30212 -0.29492 -0.29345 -0.29190 -0.27588 -0.27519 -0.24971 -0.24808 -0.24755 -0.22540 -0.08892 -0.08602 -0.08240 -0.08132 -0.07810 -0.06807 -0.02251 -0.01538 -0.00017 0.00043 0.04837 0.05552 0.05779 0.08974 0.09807 0.12196 0.12876 0.13742 0.17083 0.17797 0.19329 0.19915 0.20614 0.21306 0.23109 0.24130 0.24852 0.25550 0.28679 0.29584 0.30626 0.30830 0.30890 0.32320 0.32589 0.32656 0.33556 0.34040 0.34089 0.34675 0.35265 0.35321 0.35930 0.35941 0.37167 0.37643 0.38221 0.38501 0.39001 0.41154 0.43058 0.44497 0.44892 0.47965 0.48649 0.48681 0.49572 0.50527 0.50791 0.51066 0.52005 0.54813 0.56821 0.58014 0.58785 0.59911 0.60848 0.62727 0.63318 0.63690 0.64450 0.66416 0.67985 0.68042 0.68213 0.68455 0.70929 0.71314 0.71493 0.72614 0.74189 0.74460 0.75389 0.78219 0.82971 0.83578 0.87219 0.87846 0.88128 0.89004 0.93666 0.93840 0.94273 0.94693 0.96841 0.98068 1.00483 1.01712 1.05822 1.08229 1.12989 1.14395 1.15653 1.18081 1.19910 1.24729 1.26439 1.38305 1.39679 1.76997 5.81939 5.82217 5.82657 5.82747 5.85594 5.85656 5.85861 5.86044 5.87672 5.87709 5.88523 5.88638 5.88906 5.88944 5.90183 5.90271 5.95837 5.96335 8.65958 8.70558 8.84324 8.85128 8.92173 8.92387 22.19017 22.23213 22.49545 22.50094 22.51902 22.52003 22.59067 22.59520 22.61887 22.66130 22.73467 22.73803 41.53615 217.54539 217.59828 217.75455 217.76445 217.83815 217.83944 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.049970 0.049282 0.046881 0.046571 0.011366 0.010824 -0.262323 0.500009 0.500147 -0.319107 -0.318842 -0.345213 -0.344711 -0.034452 -0.034376 -0.195540 -0.195975 -0.131365 -0.130793 0.282246 0.281899 0.266868 0.266634 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 19 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.049970 0.049282 0.046881 0.046571 0.011366 0.010824 -0.262323 0.500009 0.500147 -0.319107 -0.318842 -0.062967 -0.062812 -0.034452 -0.034376 0.071328 0.070659 -0.131365 -0.130793 0.00000 -2.14205184e-02 -1.27876080e+00 -1.21659663e-02 3.06964276e+02 3.55968191e-01 1.76718559e+02 -4.76474449e+00 1.37545948e-01 1.16267396e+02 -0.0034 -0.0015 -0.0013 2.0251 2.4803 5.3102 13.1516 21.0070 35.3237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0730 20.9951 35.3235 77.3166 78.0768 98.4552 114.8989 138.2883 193.9167 200.4604 202.0442 211.3519 227.0744 233.9447 235.5919 297.5884 322.0303 328.7461 329.8257 385.1391 424.4782 468.7993 471.8555 500.1814 505.4635 506.1442 550.1379 562.0267 581.5255 663.7612 674.1442 710.7428 732.2943 738.7545 743.7450 800.3989 814.1730 824.2372 920.7210 934.7030 945.0045 1040.0106 1045.7218 1142.4779 1145.3622 1163.3254 1164.7119 1212.4910 1253.0872 1344.3962 1361.0722 1362.7293 1365.6295 1423.4160 1433.4049 1556.7805 1564.8398 1571.2690 1585.5497 3163.6977 3165.2555 3183.8541 3184.3761 13.0355 13.8241 18.3753 30.4296 28.9733 9.1573 10.1127 15.3489 27.1810 31.3484 32.0905 19.6405 7.8137 6.9807 11.1925 8.7727 8.4905 27.6485 26.7116 9.3582 14.7941 8.2981 9.8510 5.8654 5.2241 4.6050 6.1543 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