Gaussian 09 GINC-KIMIK2124 CBGUSER 000036981 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 215.0343999999999 0 1 AuxInfo=1/0/N:14,11,12,7,8,5,6,13,4,3,10,9,2,1/E:(2,3)(4,5)(6,7)(11,12)(13,14)/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:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s6;s2s5;s7;s8;s9s10;s11s12;s5;s6;s7;s8;s13;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20340.inp" -scrdir="/scratch/" chk=000036981.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 000036981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 9 10 4 5 6 7 8 10 15 9 16 11 17 12 18 13 13 14 20 14 21 19 22 1.7212 1.7212 1.4469 1.3949 1.3951 1.3948 1.3947 1.3949 1.0884 1.3948 1.0884 1.3949 1.0876 1.3949 1.0875 1.3947 1.3949 1.3948 1.0861 1.3949 1.0861 1.0879 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|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 4 4 5 3 3 7 3 3 10 3 3 9 4 4 11 4 4 12 1 1 6 2 2 5 7 7 14 8 8 14 9 9 10 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 10 15 15 9 16 16 11 17 17 12 18 18 6 13 13 5 13 13 14 20 20 14 21 21 10 19 19 12 22 22 120.0157 120.0049 119.9794 120.003 119.9983 119.9987 120.0119 120.1272 119.8609 120.0087 120.1339 119.8574 120.0033 120.9488 119.0479 120.0063 120.9468 119.0469 120.0108 119.988 120.0012 120.007 119.9985 119.9945 119.996 120.0102 119.9938 119.993 120.0164 119.9906 120.0043 120.0076 119.9881 120.0028 119.9989 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 16 16 4 4 17 17 4 4 18 18 1 1 6 6 2 2 5 5 7 7 20 20 8 8 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 8 7 8 10 15 10 15 9 16 9 16 11 17 11 17 12 18 12 18 2 13 2 13 1 13 1 13 14 20 14 20 14 21 14 21 10 19 10 19 9 19 9 19 12 22 12 22 11 22 11 22 -89.9909 89.9905 90.0 -90.0186 179.9861 0.0009 -0.0047 -179.9899 -179.9956 -0.0051 -0.0047 179.9857 179.9909 -0.0131 0.0095 -179.9944 -179.9814 0.0149 0.0 179.9963 -179.9873 0.0095 -0.0021 179.9947 179.9358 0.0095 -0.0547 -179.981 -0.0142 179.996 179.9896 -0.0002 -0.0047 179.9994 179.9989 0.003 -179.9311 0.0507 -0.0047 179.977 179.9921 0.0103 -0.0047 -179.9865 0.0095 -179.9939 179.9993 -0.0041 0.0 -179.9966 179.9959 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5242 LenP2D= 17512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.76D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01468 0.01942 0.01942 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.14616 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16039 0.16095 0.22000 0.22005 0.23498 0.23512 0.23724 0.25000 0.25000 0.25000 0.25002 0.27411 0.33451 0.34994 0.35019 0.35074 0.35100 0.35169 0.35265 0.35270 0.35334 0.39033 0.42200 0.42391 0.42490 0.42530 0.46337 0.46465 0.46481 0.46485 0.46494 0.46496 0.46561 0.49631 RFO step: Lambda=-1.94585297D-06. 1 2 0.00056993 0.00000010 0.00000013 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.44370 3.44369 2.84144 2.68225 2.68224 2.68185 2.68185 2.66021 2.06629 2.66021 2.06629 2.67133 2.07117 2.67133 2.07118 2.66173 2.66173 2.67244 2.07079 2.67244 2.07080 2.06443 2.07064 2.09758 2.09758 2.08802 2.10226 2.10226 2.07867 2.07861 2.09906 2.10552 2.07861 2.09905 2.10552 2.10169 2.08422 2.09728 2.10168 2.08422 2.09728 2.07690 2.06575 2.14053 2.07690 2.06575 2.14054 2.09796 2.08934 2.09589 2.09796 2.08934 2.09589 2.04007 2.12155 2.12157 2.08842 2.09738 2.09738 -1.57105 1.57061 1.57057 -1.57096 3.14157 0.00001 -0.00005 3.14158 3.14158 -0.00002 0.00001 -3.14159 -3.14155 0.00005 -0.00002 3.14158 3.14154 -0.00006 0.00001 -3.14159 -3.14156 0.00004 0.00000 -3.14159 -3.14153 0.00005 0.00007 -3.14154 0.00002 -3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00001 3.14152 -0.00006 -0.00006 3.14155 -3.14157 0.00000 0.00001 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00006 0.00006 -0.00081 -0.00008 -0.00007 -0.00024 -0.00024 -0.00022 -0.00006 -0.00022 -0.00006 -0.00012 -0.00009 -0.00012 -0.00009 -0.00010 -0.00010 -0.00016 -0.00008 -0.00016 -0.00008 -0.00010 -0.00008 0.00006 0.00006 -0.00012 -0.00004 -0.00004 0.00007 0.00005 -0.00001 -0.00005 0.00005 -0.00001 -0.00005 -0.00002 0.00014 -0.00012 -0.00002 0.00014 -0.00012 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00004 0.00007 -0.00002 -0.00004 0.00007 -0.00002 -0.00009 0.00005 0.00005 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00083 0.00083 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00018 -0.00009 -0.00018 -0.00009 -0.00006 -0.00004 -0.00006 -0.00004 -0.00009 -0.00009 -0.00007 -0.00003 -0.00007 -0.00003 -0.00013 -0.00004 -0.00003 -0.00003 0.00006 -0.00004 -0.00004 0.00007 -0.00020 0.00008 0.00012 -0.00020 0.00008 0.00012 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00020 -0.00022 0.00042 -0.00020 -0.00022 0.00042 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00050 0.00025 0.00025 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00032 -0.00199 -0.00012 -0.00011 -0.00042 -0.00043 -0.00030 -0.00009 -0.00030 -0.00010 -0.00016 -0.00021 -0.00016 -0.00021 -0.00011 -0.00011 -0.00026 -0.00019 -0.00026 -0.00019 -0.00017 -0.00017 0.00028 0.00028 -0.00056 -0.00010 -0.00010 0.00019 0.00041 -0.00008 -0.00033 0.00041 -0.00007 -0.00033 -0.00003 0.00087 -0.00084 -0.00003 0.00087 -0.00084 -0.00008 0.00018 -0.00010 -0.00008 0.00018 -0.00010 -0.00019 0.00037 -0.00018 -0.00019 0.00037 -0.00018 -0.00006 0.00004 0.00002 0.00025 -0.00012 -0.00012 -0.00005 -0.00010 -0.00007 -0.00013 0.00003 -0.00001 0.00006 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00005 -0.00001 0.00000 -0.00003 -0.00005 0.00001 0.00000 -0.00005 -0.00006 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00003 0.00007 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00051 0.00051 -0.00204 -0.00012 -0.00012 -0.00049 -0.00049 -0.00048 -0.00018 -0.00048 -0.00018 -0.00022 -0.00024 -0.00022 -0.00025 -0.00020 -0.00019 -0.00033 -0.00022 -0.00033 -0.00022 -0.00030 -0.00021 0.00025 0.00025 -0.00050 -0.00013 -0.00013 0.00026 0.00021 0.00000 -0.00021 0.00021 0.00001 -0.00022 -0.00008 0.00084 -0.00076 -0.00008 0.00084 -0.00076 -0.00029 -0.00004 0.00032 -0.00029 -0.00003 0.00032 -0.00018 0.00037 -0.00019 -0.00018 0.00037 -0.00019 -0.00055 0.00028 0.00027 0.00026 -0.00013 -0.00013 -0.00005 -0.00010 -0.00007 -0.00013 0.00003 -0.00001 0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00005 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00003 0.00006 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 3.44420 3.44420 2.83940 2.68213 2.68212 2.68136 2.68136 2.65973 2.06611 2.65973 2.06611 2.67111 2.07093 2.67111 2.07093 2.66154 2.66153 2.67211 2.07058 2.67211 2.07058 2.06413 2.07043 2.09784 2.09783 2.08751 2.10213 2.10213 2.07893 2.07882 2.09906 2.10531 2.07882 2.09906 2.10531 2.10160 2.08506 2.09652 2.10160 2.08506 2.09652 2.07662 2.06571 2.14086 2.07662 2.06571 2.14086 2.09778 2.08971 2.09570 2.09778 2.08971 2.09570 2.03951 2.12183 2.12184 2.08868 2.09725 2.09725 -1.57109 1.57051 1.57050 -1.57109 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00002 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 -0.00002 0.00001 3.14158 3.14158 0.00000 0.00000 -3.14158 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000807 0.000103 0.002126 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.661303e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 9 10 4 5 6 7 8 10 15 9 16 11 17 12 18 13 13 14 20 14 21 19 22 1.8223 1.8223 1.5036 1.4194 1.4194 1.4192 1.4192 1.4077 1.0934 1.4077 1.0934 1.4136 1.096 1.4136 1.096 1.4085 1.4085 1.4142 1.0958 1.4142 1.0958 1.0924 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 4 4 5 3 3 7 3 3 10 3 3 9 4 4 11 4 4 12 1 1 6 2 2 5 7 7 14 8 8 14 9 9 10 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 10 15 15 9 16 16 11 17 17 12 18 18 6 13 13 5 13 13 14 20 20 14 21 21 10 19 19 12 22 22 120.1827 120.1828 119.6346 120.4506 120.4506 119.0987 119.0955 120.2672 120.6373 119.0956 120.2668 120.6377 120.4178 119.4171 120.1651 120.4176 119.4171 120.1653 118.9978 118.3587 122.6435 118.9978 118.3585 122.6437 120.2041 119.7105 120.0855 120.2043 119.7101 120.0856 116.8872 121.5557 121.5571 119.6575 120.1712 120.1713 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 16 16 4 4 17 17 4 4 18 18 1 1 6 6 2 2 5 5 7 7 20 20 8 8 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 7 8 7 8 10 15 10 15 9 16 9 16 11 17 11 17 12 18 12 18 2 13 2 13 1 13 1 13 14 20 14 20 14 21 14 21 10 19 10 19 9 19 9 19 12 22 12 22 11 22 11 -90.0143 89.9893 89.987 -90.0095 -180.0015 0.0006 -0.0028 -180.0007 -180.001 -0.001 0.0003 180.0003 -179.9974 0.0026 -0.0009 -180.0009 179.997 -0.0034 0.0005 180.0001 -179.9981 0.0023 -0.0002 -179.9997 -179.9962 0.0028 0.0039 -179.9972 0.001 -179.9994 180.0009 0.0006 0.0 -180.0001 -179.9997 0.0003 179.9957 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-0.00951 -0.03088 -0.06228 -0.00007 -0.05392 -0.00001 0.03070 0.00001 -0.09789 0.00007 0.00002 -0.10899 -0.00070 -0.00003 -0.00013 0.00024 0.15073 -0.00005 0.03072 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.02420 0.00002 -0.00031 -0.74537 0.00011 -0.08030 -0.70578 0.00001 -0.10022 0.00068 0.00154 -0.42127 -0.00013 -0.05393 0.51055 -0.00064 -0.94096 0.00052 -0.00025 -0.00033 0.99110 -0.00138 0.00139 -0.00216 0.86635 -0.00847 -0.10453 0.00119 0.00446 1.22926 -0.00742 -1.77619 -0.00105 0.00284 1.38877 0.00052 0.00530 1.47857 -0.00787 0.80071 0.47418 -0.16594 0.00057 0.00040 0.00279 0.87041 -0.00275 0.00047 0.00005 -0.49805 0.00056 0.00034 2.84441 1.68834 -0.00096 -0.00440 2.19694 -0.00022 -0.00018 -0.30904 -0.00023 -0.00100 0.06357 0.32643 -0.00080 -0.00041 -0.47278 -0.00611 -0.55855 -0.00003 -0.81349 0.00342 0.42334 -0.23526 0.80808 -0.16622 0.00020 0.00010 1.03918 -2.07374 0.00030 0.00200 -0.03897 2.87063 2.61004 -0.00116 0.00114 -0.27685 -2.25354 -0.00003 -0.00001 -0.00216 -0.00005 -0.02747 0.00001 -0.01851 0.00000 -0.07576 -0.09339 -0.00008 0.08554 -0.00003 -0.10601 0.02347 -0.00018 0.00010 0.09841 -0.03516 -0.00491 -0.00402 0.00000 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22404 0.97439 1.00982 1.08906 0.92339 1.79857 1.78801 1.80234 0.22715 0.22789 0.22752 0.87605 0.74291 0.91641 0.84303 0.62628 0.95994 0.74381 1.22404 0.97439 1.00982 1.08907 0.92339 1.79858 1.78801 1.80234 0.22715 0.22789 0.22752 0.87610 0.74285 0.91641 0.84312 0.62620 0.95993 1.17430 0.81380 0.75932 0.39639 0.93629 0.92782 0.77226 -0.15612 -0.22179 0.23023 1.17427 0.81381 0.75591 0.40732 0.92166 0.78840 0.93500 -0.14349 0.23213 -0.17538 1.17432 0.81394 0.74957 0.52742 0.90822 0.94709 0.78760 0.04227 0.21578 0.22729 1.17432 0.81394 0.74957 0.52741 0.90822 0.94706 0.78758 0.04223 0.21585 0.22730 1.17436 0.81398 0.75360 0.53033 0.93025 0.76517 0.93652 0.07211 0.24033 0.17825 1.17436 0.81398 0.75361 0.53025 0.93026 0.76518 0.93657 0.07209 0.24033 0.17827 1.17436 0.81396 0.75342 0.59842 0.92987 0.84062 0.83255 -0.01190 -0.07249 0.25280 1.17436 0.81396 0.75341 0.59851 0.92983 0.84057 0.83251 -0.01178 -0.07244 0.25282 1.17438 0.81412 0.75679 0.50559 0.92874 0.75376 0.94175 0.01327 0.23940 0.09457 1.17438 0.81412 0.75679 0.50561 0.92875 0.75374 0.94175 0.01333 0.23940 0.09458 1.17431 0.81401 0.74818 0.51981 0.95313 0.89400 0.79827 0.17274 -0.08208 0.21571 1.17438 0.81414 0.75593 0.52003 0.94760 0.75754 0.91965 0.14521 0.24053 -0.03200 0.51367 0.21046 0.51367 0.21045 0.51860 0.22869 0.51864 0.22860 0.51164 0.21362 0.52021 0.24426 0.52024 0.24420 0.52020 0.24339 -2.0763 -0.0004 -0.0003 2.0763 -89.2483 -99.5374 -90.6594 -0.0005 -0.0009 -0.0031 3.9001 -6.3890 2.4890 -0.0005 -0.0009 -0.0031 -157.9575 0.0058 0.0253 -44.5907 -0.0091 0.0074 -58.1262 0.0021 0.0070 0.0055 -3760.2812 -1403.5228 -320.3109 -0.0134 0.0778 -0.0148 -0.0085 0.0970 -0.0305 -988.0401 -699.9347 -307.5281 -0.0494 0.0143 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0343999999999 AuxInfo=1/0/N:14,11,12,7,8,5,6,13,4,3,10,9,2,1/E:(2,3)(4,5)(6,7)(11,12)(13,14)/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:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s6;s2s5;s7;s8;s9s10;s11s12;s5;s6;s7;s8;s13;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554133 0.000000 4.113485 4.113485 0.000000 5.320466 5.320467 1.503623 0.000000 4.628075 2.791012 1.419385 2.534074 0.000000 2.791015 4.628072 1.419380 2.534071 2.453903 0.000000 6.070273 6.070497 2.537290 1.419174 3.409653 3.409441 0.000000 6.070442 6.070288 2.537292 1.419176 3.409462 3.409615 2.446845 0.000000 1.822325 4.080864 2.437116 3.818247 2.805750 1.407722 4.669737 4.669850 0.000000 4.080868 1.822322 2.437118 3.818248 1.407721 2.805750 4.669874 4.669755 2.400483 0.000000 7.328580 7.328807 3.836486 2.458409 4.682325 4.682142 1.413607 2.825131 6.006981 6.007109 0.000000 7.328716 7.328637 3.836485 2.458408 4.682188 4.682265 2.825128 1.413606 6.007066 6.007018 2.445220 0.000000 2.782666 2.782656 2.858211 4.361834 2.470774 2.470777 5.226274 5.226283 1.408529 1.408525 6.608743 6.608749 0.000000 7.886840 7.886932 4.347216 2.843593 5.207463 5.207400 2.451463 2.451464 6.578681 6.578730 1.414196 1.414194 7.205426 0.000000 5.721467 2.922265 2.185125 2.749536 1.093433 3.447544 3.462513 3.462185 3.899145 2.178550 4.556635 4.556389 3.456515 5.018908 0.000000 2.922273 5.721465 2.185116 2.749525 3.447543 1.093434 3.462134 3.462449 2.178555 3.899146 4.556293 4.556525 3.456522 5.018785 4.356309 0.000000 5.880721 5.881090 2.740887 2.177903 3.451894 3.451556 1.096018 3.439054 4.532843 4.533069 2.180964 3.921144 5.024277 3.444991 3.587839 3.587252 0.000000 5.881037 5.880701 2.740890 2.177906 3.451556 3.451865 3.439055 1.096020 4.533054 4.532848 3.921149 2.180967 5.024294 3.444993 3.587270 3.587799 4.342670 0.000000 2.924255 2.924268 3.950660 5.454283 3.461783 3.461777 6.293564 6.293580 2.188136 2.188146 7.684991 7.685003 1.092450 8.297876 4.359469 4.359465 6.027952 6.027980 0.000000 8.030439 8.030770 4.711674 3.448208 5.493804 5.493552 2.175908 3.920939 6.772804 6.772986 1.095817 3.439902 7.366441 2.180474 5.332420 5.331950 2.507458 5.016954 8.416403 0.000000 8.030657 8.030493 4.711673 3.448207 5.493596 5.493737 3.920937 2.175905 6.772937 6.772841 3.439904 1.095819 7.366449 2.180475 5.332047 5.332303 5.016950 2.507456 8.416420 4.348124 0.000000 8.920739 8.920850 5.442950 3.939327 6.277663 6.277592 3.444674 3.444674 7.658631 7.658687 2.181326 2.181324 8.301161 1.095734 6.024876 6.024739 4.350840 4.350842 9.393610 2.514221 2.514221 0.000000 0.7113403 0.2986266 0.2275303 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= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5198 LenP2D= 17335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.52D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.13186628152 -1381.19783435698 -0.065968075458 -1381.35530660513 -0.157472248158 -1381.34197370183 0.013332903302 -1381.37534023078 -0.033366528953 -1381.37927624307 -0.003936012284 -1381.37933544605 -0.000059202983 -1381.37934807524 -0.000012629189 -1381.37946826752 -0.000120192282 -1381.37946836252 -0.000000095001 -1381.37946853771 -0.000000175188 -1381.37946878391 -0.000000246203 -1381.37946878892 -0.000000005009 -1381.37946878910 -0.000000000180 -1381.37946878914 -0.000000000036 -1381.37946878914 0.000000000000 -1381.37946879 16 1.377386913030e+03 -5.169598022026e+03 1.454854721454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16889599e-01 -1.70199025e-04 -1.07919476e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022636042 0.037762971 0.000006951 0.022625361 -0.037732388 -0.000016097 0.015455495 0.000148964 0.000005341 -0.007909944 -0.000028391 -0.000048553 -0.001603913 -0.016097843 -0.000015266 -0.001716982 0.015971753 0.000020238 -0.002142866 0.000020569 -0.013256845 -0.002217026 -0.000004482 0.013261554 -0.017651965 -0.029271990 -0.000051385 -0.017679563 0.029364688 0.000036843 -0.005962136 -0.000011529 -0.009217843 -0.005976040 0.000003694 0.009109992 0.019223950 -0.000144477 0.000002098 -0.013690258 0.000007401 0.000050951 -0.002664056 -0.003255628 0.000001830 -0.002681768 0.003253217 0.000000780 0.005131114 0.000002110 -0.003396574 0.005161262 -0.000000469 0.003457794 0.004759672 0.000015019 0.000002038 -0.003178550 0.000003039 -0.005720336 -0.003198144 -0.000004937 0.005765980 -0.006719683 -0.000001290 0.000000508 0.037762971 0.011323067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1381.39422687722 -1381.39430820231 -0.000081325084 -1381.39429479457 0.000013407739 -1381.39432680516 -0.000032010595 -1381.39432715361 -0.000000348454 -1381.39432731759 -0.000000163977 -1381.39432732679 -0.000000009201 -1381.39432732801 -0.000000001219 -1381.39432732815 -0.000000000140 -1381.39432732816 -0.000000000010 -1381.39432733 10 1.376357888583e+03 -5.124600788210e+03 1.432963004766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713255 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0.00001 0.00000 -0.01972 0.00000 0.18250 0.01512 0.00003 0.03786 0.00000 -0.00001 -0.00006 -0.05817 0.02687 0.00000 -0.00001 0.01502 0.00000 0.00001 0.00009 -0.12226 -0.09381 -0.00001 0.18226 -0.00002 -0.03200 0.13915 -0.01976 -0.00818 0.00001 0.00000 -0.39990 0.82658 0.00000 -0.00002 -0.06515 -0.89507 -0.50253 0.00005 0.00001 0.11388 -0.70505 0.00000 0.00000 -0.00018 0.00000 -0.00007 0.00000 0.00341 0.00000 0.01737 0.01509 0.00000 -0.00854 0.00000 0.00963 0.00064 0.00010 -0.00381 0.00000 -0.00387 0.01177 0.00069 0.00000 0.00000 0.00001 -0.00001 -0.00011 0.00128 -0.00008 0.00000 0.00047 -0.00114 0.00000 0.00068 0.00353 0.00000 0.00051 0.00000 0.00022 0.00002 -0.00009 0.00000 0.00000 0.00001 0.00011 -0.00121 0.00000 -0.00730 0.00020 -0.00114 0.00000 0.00000 0.00725 -0.00733 0.00000 0.00000 -0.00336 -0.02597 -0.06629 0.00000 0.06475 0.00000 -0.00364 0.00000 0.08653 0.00000 0.00001 -0.12546 0.00000 0.00001 0.00000 -0.00003 0.15165 0.00000 0.01939 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.01245 0.00000 0.00000 0.00023 -0.73259 0.02502 -0.67233 -0.00002 -0.06006 -0.00012 -0.46609 -0.00002 0.00000 -0.24112 0.40272 0.82441 0.00006 -0.00007 0.00001 0.00081 1.09339 -0.00004 -0.76425 -0.00003 -0.00009 -0.00020 -0.39521 0.00132 -0.00017 -1.07623 -0.00001 2.00920 0.00012 0.00008 0.62118 1.33385 0.00111 -0.00001 0.00019 -0.65801 0.77245 -0.20748 -0.00066 0.00010 0.83813 0.00041 0.00006 -0.00002 0.00008 0.00001 -0.06005 -0.00007 2.64669 -0.48007 0.00270 2.87026 0.00075 -0.00004 -0.00073 -0.69899 0.22589 0.00000 -0.00013 0.07461 0.00004 0.00003 0.00022 -0.33004 -0.66334 0.00003 -0.74647 0.00017 0.55217 -0.09698 0.77173 -0.09333 -0.00004 -0.00001 1.00043 -1.95380 -0.00001 0.00003 -0.57240 3.29307 1.79853 -0.00018 -0.00002 -0.45458 2.23626 0.00000 0.00000 0.00250 0.00000 -0.02110 0.00000 -0.01697 0.00000 -0.06954 -0.09411 0.00000 0.08036 0.00000 -0.09271 0.02275 -0.00216 0.08201 -0.00001 -0.00160 -0.03826 -0.00356 0.00000 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97468 1.01026 1.08953 0.92967 1.79795 1.78702 1.80248 0.22760 0.22849 0.22784 0.86310 0.72354 0.91441 0.86581 0.66233 0.97858 0.74384 1.22401 0.97468 1.01026 1.08953 0.92967 1.79795 1.78702 1.80248 0.22760 0.22849 0.22784 0.86310 0.72354 0.91441 0.86581 0.66232 0.97858 1.17439 0.81389 0.75576 0.45099 0.91172 0.91138 0.76360 -0.13710 -0.19754 0.23922 1.17436 0.81391 0.75176 0.45867 0.89296 0.78180 0.92184 -0.13390 0.23645 -0.16787 1.17437 0.81398 0.75091 0.54537 0.89916 0.94261 0.77983 0.03152 0.20826 0.22999 1.17437 0.81398 0.75091 0.54537 0.89916 0.94261 0.77983 0.03151 0.20826 0.22999 1.17441 0.81402 0.75357 0.55029 0.92030 0.75760 0.92742 0.06380 0.24637 0.16935 1.17441 0.81402 0.75357 0.55029 0.92030 0.75760 0.92742 0.06379 0.24637 0.16936 1.17451 0.81396 0.75235 0.63174 0.90785 0.80010 0.82260 -0.04515 -0.06003 0.25206 1.17451 0.81396 0.75235 0.63173 0.90786 0.80011 0.82260 -0.04515 -0.06003 0.25206 1.17442 0.81416 0.75658 0.51919 0.91733 0.75010 0.93404 0.01519 0.24384 0.09057 1.17442 0.81416 0.75658 0.51919 0.91734 0.75010 0.93404 0.01520 0.24384 0.09056 1.17435 0.81405 0.75047 0.53942 0.95533 0.88194 0.79101 0.17120 -0.06040 0.21774 1.17443 0.81417 0.75594 0.53544 0.94044 0.75100 0.90917 0.14093 0.24392 -0.02943 0.50951 0.21271 0.50951 0.21271 0.51454 0.23879 0.51453 0.23879 0.50667 0.20912 0.51544 0.25390 0.51544 0.25390 0.51543 0.25226 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 Cl Cl C C C C C C C C C C C C H H H H H H H H -0.051112 -0.051112 0.313689 0.270023 -0.375999 -0.375995 -0.377121 -0.377120 -0.049999 -0.049997 -0.215432 -0.215430 -0.235117 -0.236026 0.277778 0.277778 0.246676 0.246675 0.284210 0.230661 0.230660 0.232308 0.00000 -1.00828907e+00 2.66444181e-05 -4.75460370e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5628 0.0001 -0.0001 2.5628 -89.8723 -101.4622 -91.1330 -0.0003 -0.0001 -0.0036 4.2835 -7.3064 3.0228 -0.0003 -0.0001 -0.0036 -173.5726 0.0060 -0.0060 -51.7909 0.0047 -0.0025 -62.3231 0.0023 -0.0016 0.0064 -3959.9683 -1485.1057 -326.5932 0.0213 -0.0573 0.0407 -0.0647 -0.0583 -0.0992 -1061.0255 -738.9957 -322.8726 -0.0633 -0.0219 0.0106 0 -1381.3943273 6.503E-9 1.54E-4 3.1847077,-5.432119,2.2474114,-0.0002556,-0.0001067,-0.0026848 C01 [X(C12H8Cl2)] -1.0082891 0.0000266 -0.0000475 @ 0.000012863 0.000059541 -0.000001594 0.000013405 -0.000061042 -0.000000101 -0.000884733 -0.000005568 0.000001719 0.000395446 0.000004721 0.000001117 0.000211497 0.000069811 -0.000001673 0.000212456 -0.000066431 -0.000001323 0.000240834 0.000000281 0.000221390 0.000242299 -0.000002745 -0.000222785 -0.000238343 -0.000180810 -0.000000842 -0.000238332 0.000178869 0.000000409 -0.000000793 0.000000241 -0.000045789 -0.000000687 -0.000000385 0.000049296 0.000109967 0.000004586 0.000001792 0.000154313 -0.000000603 -0.000001528 0.000044576 0.000042168 0.000000119 0.000045533 -0.000042186 0.000001168 -0.000152676 -0.000000316 0.000010714 -0.000153262 0.000000660 -0.000011630 -0.000096152 -0.000001137 0.000000620 0.000003018 0.000000074 0.000089262 0.000003127 0.000000150 -0.000090334 0.000075645 0.000000121 -0.000000009 215.0343999999999 AuxInfo=1/0/N:14,11,12,7,8,5,6,13,4,3,10,9,2,1/E:(2,3)(4,5)(6,7)(11,12)(13,14)/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:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s6;s2s5;s7;s8;s9s10;s11s12;s5;s6;s7;s8;s13;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036981 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 215.0343999999999 0 1 AuxInfo=1/0/N:14,11,12,7,8,5,6,13,4,3,10,9,2,1/E:(2,3)(4,5)(6,7)(11,12)(13,14)/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:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s6;s2s5;s7;s8;s9s10;s11s12;s5;s6;s7;s8;s13;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20928.inp" -scrdir="/scratch/" chk=000036981-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 000036981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000885 0.000154 0.002235 0.000817 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.099442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.8855579695 172 392 172 57 57 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 22 22 22 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 0 215.0343999999999 AuxInfo=1/0/N:14,11,12,7,8,5,6,13,4,3,10,9,2,1/E:(2,3)(4,5)(6,7)(11,12)(13,14)/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:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s6;s2s5;s7;s8;s9s10;s11s12;s5;s6;s7;s8;s13;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554132 0.000000 4.113485 4.113485 0.000000 5.320466 5.320467 1.503623 0.000000 4.628075 2.791013 1.419384 2.534074 0.000000 2.791015 4.628072 1.419381 2.534071 2.453904 0.000000 6.070273 6.070497 2.537290 1.419174 3.409653 3.409441 0.000000 6.070442 6.070289 2.537292 1.419176 3.409462 3.409616 2.446845 0.000000 1.822325 4.080863 2.437116 3.818247 2.805750 1.407722 4.669737 4.669851 0.000000 4.080867 1.822322 2.437118 3.818249 1.407721 2.805751 4.669874 4.669755 2.400483 0.000000 7.328580 7.328807 3.836485 2.458408 4.682325 4.682142 1.413606 2.825131 6.006981 6.007109 0.000000 7.328716 7.328638 3.836485 2.458408 4.682188 4.682265 2.825128 1.413606 6.007067 6.007018 2.445219 0.000000 2.782665 2.782656 2.858211 4.361834 2.470775 2.470778 5.226274 5.226283 1.408529 1.408525 6.608743 6.608750 0.000000 7.886840 7.886933 4.347216 2.843593 5.207463 5.207401 2.451464 2.451464 6.578682 6.578730 1.414197 1.414193 7.205427 0.000000 5.721467 2.922265 2.185124 2.749535 1.093432 3.447545 3.462512 3.462185 3.899145 2.178550 4.556634 4.556389 3.456515 5.018908 0.000000 2.922273 5.721465 2.185117 2.749525 3.447544 1.093434 3.462135 3.462449 2.178556 3.899147 4.556293 4.556526 3.456522 5.018786 4.356309 0.000000 5.880721 5.881090 2.740888 2.177903 3.451895 3.451556 1.096018 3.439055 4.532843 4.533069 2.180964 3.921145 5.024277 3.444992 3.587839 3.587253 0.000000 5.881036 5.880701 2.740890 2.177906 3.451555 3.451865 3.439055 1.096020 4.533054 4.532848 3.921149 2.180968 5.024293 3.444993 3.587270 3.587799 4.342670 0.000000 2.924255 2.924267 3.950660 5.454283 3.461783 3.461777 6.293564 6.293580 2.188136 2.188145 7.684990 7.685003 1.092449 8.297876 4.359469 4.359465 6.027952 6.027979 0.000000 8.030440 8.030771 4.711675 3.448208 5.493805 5.493553 2.175908 3.920939 6.772805 6.772987 1.095818 3.439902 7.366442 2.180475 5.332420 5.331951 2.507459 5.016954 8.416403 0.000000 8.030657 8.030494 4.711673 3.448206 5.493595 5.493737 3.920937 2.175905 6.772937 6.772842 3.439904 1.095819 7.366450 2.180475 5.332047 5.332303 5.016951 2.507456 8.416420 4.348124 0.000000 8.920739 8.920850 5.442950 3.939327 6.277663 6.277593 3.444674 3.444674 7.658631 7.658687 2.181326 2.181324 8.301161 1.095734 6.024876 6.024739 4.350841 4.350842 9.393610 2.514221 2.514222 0.000000 C12H8Cl2 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 0 215.0343999999999 AuxInfo=1/0/N:14,11,12,7,8,5,6,13,4,3,10,9,2,1/E:(2,3)(4,5)(6,7)(11,12)(13,14)/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:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s6;s2s5;s7;s8;s9s10;s11s12;s5;s6;s7;s8;s13;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7113404 0.2986265 0.2275303 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= 5886 NPrTT= 29236 LenC2= 5198 LenP2D= 17335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.52D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.18413660008 -1381.23886696524 -0.054730365159 -1381.37653701305 -0.137670047810 -1381.36680514251 0.009731870533 -1381.38872293602 -0.021917793505 -1381.39418257159 -0.005459635571 -1381.39421833738 -0.000035765797 -1381.39423346638 -0.000015128999 -1381.39432684714 -0.000093380757 -1381.39432687820 -0.000000031064 -1381.39432711544 -0.000000237236 -1381.39432731789 -0.000000202453 -1381.39432732663 -0.000000008733 -1381.39432732694 -0.000000000317 -1381.39432732705 -0.000000000111 -1381.39432732707 -0.000000000015 -1381.39432733 16 1.376357887700e+03 -5.124600770338e+03 1.432962997342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383687. IVT= 110034 IEndB= 110034 NGot= 4160749568 MDV= 4049954654 LenX= 4049954654 LenY= 4049924629 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280401. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 3.57D+02 9.77D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 5.08D+01 1.24D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 7.52D-01 2.13D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 1.09D-03 5.27D-03. 59 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 2.38D-07 6.86D-05. 14 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 4.28D-11 7.52D-07. 3 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 4.55D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.342 0.001 136.741 0.003 0.000 97.060 342.084 0.003 258.924 0.004 0.008 188.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684.100S Thu May 4 17:50:36 2017 -100.71326 -100.71325 -9.98435 -9.98434 -9.94549 -9.93886 -9.93232 -9.93230 -9.93133 -9.91847 -9.91845 -9.91804 -9.91795 -9.91747 -9.19226 -9.19224 -7.01811 -7.01811 -7.00426 -7.00426 -7.00386 -7.00386 -0.83492 -0.79836 -0.79288 -0.76171 -0.71476 -0.68548 -0.67897 -0.67324 -0.58639 -0.55654 -0.55591 -0.53350 -0.48672 -0.46876 -0.45086 -0.42794 -0.41590 -0.41109 -0.39982 -0.39312 -0.38416 -0.37145 -0.35520 -0.34693 -0.33058 -0.32098 -0.31522 -0.31319 -0.28351 -0.28121 -0.27634 -0.24108 -0.23857 -0.23543 -0.23076 -0.06557 -0.06438 -0.05118 -0.04458 -0.04269 0.00036 0.06999 0.08566 0.08753 0.10031 0.12270 0.13186 0.13413 0.13771 0.14050 0.14380 0.16563 0.17470 0.19516 0.20037 0.20188 0.23872 0.24218 0.25424 0.25565 0.26990 0.28289 0.28808 0.29063 0.29612 0.31106 0.33671 0.33676 0.33874 0.34638 0.36071 0.36749 0.36912 0.37219 0.38385 0.38586 0.38860 0.39328 0.40679 0.41681 0.43155 0.43166 0.44024 0.45364 0.45803 0.46040 0.50553 0.52612 0.53287 0.53578 0.54259 0.58861 0.59009 0.60568 0.60612 0.60801 0.64580 0.65045 0.65136 0.67144 0.68454 0.69357 0.70893 0.72884 0.76152 0.81860 0.81978 0.83359 0.87530 0.90198 0.90701 0.91340 0.94171 0.98983 0.99861 1.01996 1.02318 1.06513 1.10475 1.12489 1.14728 1.18501 1.22782 1.24704 1.27573 1.30305 1.41495 1.48757 5.86207 5.87071 5.88918 5.89749 5.90091 5.90784 8.76001 8.83959 22.23047 22.39770 22.49288 22.52071 22.54041 22.59682 22.63940 22.65339 22.65343 22.65701 22.75890 22.76690 217.65507 217.74929 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 Cl Cl C C C C C C C C C C C C H H H H H H H H -0.051113 -0.051112 0.313689 0.270023 -0.375999 -0.375995 -0.377121 -0.377120 -0.049998 -0.049997 -0.215431 -0.215429 -0.235117 -0.236026 0.277778 0.277778 0.246676 0.246675 0.284210 0.230660 0.230660 0.232308 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 Cl Cl C C C C C C C C C C C C -0.051113 -0.051112 0.313689 0.270023 -0.098221 -0.098217 -0.130445 -0.130444 -0.049998 -0.049997 0.015229 0.015231 0.049094 -0.003719 0.00000 1.00828786e+00 4.39483547e-08 4.75471399e-05 1.99341777e+02 1.14560525e-03 1.36740896e+02 3.08316308e-03 2.57482313e-04 9.70600173e+01 -48.8953 -4.9091 -4.4975 -0.0033 -0.0021 -0.0018 7.9540 62.3170 68.2489 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 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 -48.8779 62.3142 68.2457 162.1103 162.9232 186.2811 224.5322 277.2364 294.8726 376.6349 379.3319 396.6520 408.2203 516.5982 548.2802 577.3122 615.6884 622.3713 689.1703 704.0508 743.7366 776.6098 792.0421 852.1302 864.3888 882.1845 893.5234 921.3094 974.1414 978.6467 987.7242 997.0294 1019.5267 1059.1492 1077.8838 1090.7161 1104.3758 1173.4194 1187.7923 1251.4933 1277.2000 1310.8902 1356.0283 1368.3260 1397.1057 1427.0130 1428.2891 1486.0517 1555.6503 1583.4109 1592.4149 1612.5274 3124.5665 3129.9950 3141.6194 3150.8412 3165.6838 3169.7657 3172.3006 3184.3122 4.0932 6.9235 5.9748 17.7809 6.7426 4.7464 5.5833 8.7334 4.1530 11.8016 4.4287 2.8313 9.3495 5.5267 3.3008 5.0728 5.9732 7.4103 2.4913 1.8456 3.9190 2.5102 7.4792 1.2438 1.4570 1.4989 1.3435 1.3999 1.3835 6.4773 6.2475 1.3120 3.1478 2.5842 1.6046 1.4968 1.9352 1.0532 1.1161 1.1885 2.7398 1.3683 8.6135 6.8596 3.0264 2.9121 2.1976 2.7272 7.1305 6.0077 7.4550 6.3332 1.0847 1.0879 1.0926 1.0969 1.1018 1.0928 1.0938 1.0941 0.0058 0.0158 0.0164 0.2753 0.1054 0.0970 0.1658 0.3955 0.2128 0.9863 0.3755 0.2625 0.9180 0.8690 0.5846 0.9961 1.3341 1.6912 0.6972 0.5390 1.2772 0.8920 2.7644 0.5321 0.6414 0.6873 0.6320 0.7001 0.7735 3.6551 3.5911 0.7684 1.9278 1.7080 1.0984 1.0492 1.3906 0.8544 0.9278 1.0967 2.6332 1.3853 9.3318 7.5670 3.4805 3.4940 2.6414 3.5484 10.1670 8.8745 11.1381 9.7025 6.2393 6.2794 6.3536 6.4161 6.5058 6.4690 6.4855 6.5366 0.0000 0.1521 0.0073 0.7696 0.0506 0.0000 0.2043 0.1026 0.2732 6.2087 0.1390 0.0000 8.4947 0.0000 13.5432 0.9243 1.9804 12.1005 20.4373 32.4003 159.8518 0.2278 17.2170 0.0000 37.0516 15.1970 0.0000 0.3087 0.0000 2.5073 1.9525 0.0537 1.9642 22.4377 7.6071 9.6954 7.5915 0.0228 1.3752 0.0563 15.2699 0.6043 3.4708 0.0264 43.4774 28.9071 8.4117 14.5390 130.3734 1.4505 93.6915 0.0931 1.7130 0.0995 15.5654 34.3242 21.7736 0.0001 0.0956 1.0340 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 -0.43 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.19 0.01 0.00 -0.19 0.01 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 -0.07 -0.15 0.00 0.07 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.07 -0.06 0.00 -0.07 -0.06 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 -0.02 0.00 0.00 0.34 0.00 -0.12 -0.18 0.00 0.12 -0.18 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 0.55 0.00 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 -0.21 -0.15 0.00 -0.09 0.15 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.15 0.00 0.09 0.15 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 -0.23 0.00 0.00 -0.23 -0.27 0.00 -0.16 0.27 0.00 -0.16 0.00 0.00 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