Gaussian 09 GINC-KIMIK2030 CBGUSER 000277531 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 239.05579999999986 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29312.inp" -scrdir="/scratch/" chk=000277531.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000277531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 4 5 8 6 9 7 10 7 11 16 12 17 13 18 14 19 15 20 14 21 15 22 23 24 1.707 1.7071 1.4697 1.4364 1.3834 1.4364 1.3834 1.4904 1.3854 1.4903 1.3854 1.3407 1.4085 1.0874 1.4085 1.0874 1.4113 1.0865 1.4113 1.0865 1.3908 1.0892 1.3908 1.0892 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 12 4 4 13 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 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 15 15 15 16 16 16 5 8 8 6 9 9 7 10 10 7 11 11 6 16 16 12 17 17 13 18 18 14 19 19 15 20 20 14 21 21 15 22 22 12 23 23 13 24 24 2 7 7 108.4109 130.0431 121.546 108.4106 130.0441 121.5453 108.6978 119.3067 131.9955 108.6993 119.3081 131.9925 105.7813 127.1127 127.106 118.4023 121.1565 120.4413 118.4021 121.1562 120.4417 118.9624 122.8897 118.1479 118.9619 122.8874 118.1507 120.4755 119.364 120.1605 120.4757 119.3642 120.1601 121.3072 118.7891 119.9037 121.3069 118.7897 119.9034 110.2869 124.8548 124.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 8 8 21 21 9 9 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 9 6 9 7 10 7 10 12 17 12 17 7 11 7 11 13 18 13 18 6 16 6 16 14 19 14 19 5 16 5 16 15 20 15 20 1 2 1 2 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 24 -0.0129 179.9893 179.99 -0.0078 0.0136 -179.991 -179.989 0.0064 179.9993 -0.0052 0.0026 179.998 0.007 -179.9972 -179.9949 0.0009 179.9937 0.0018 -0.0038 -179.9957 -0.0092 179.9843 179.9962 -0.0103 -0.0108 179.9983 179.9833 -0.0075 0.0012 -179.9923 -179.9939 0.0126 -0.0005 -179.9953 179.9941 -0.0007 -179.9966 -0.0051 -0.0045 179.987 -0.007 179.9949 179.9976 -0.0005 0.0066 -179.9954 179.9985 -0.0035 0.0066 -179.9937 179.9979 -0.0024 0.0033 179.9987 179.9984 -0.0062 0.0025 -179.9972 -179.9994 0.0009 -0.0064 179.9982 179.9956 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36404 LenC2= 6550 LenP2D= 21772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01128 0.01498 0.01608 0.01676 0.01735 0.01743 0.01808 0.02031 0.02033 0.02082 0.02082 0.02093 0.02093 0.02128 0.02128 0.02178 0.02180 0.02193 0.02193 0.02873 0.02873 0.12992 0.15993 0.16000 0.16000 0.16000 0.16001 0.16007 0.16043 0.19113 0.21991 0.22005 0.22605 0.22722 0.24446 0.24522 0.24925 0.25000 0.25000 0.27498 0.29442 0.32792 0.33048 0.34846 0.34848 0.34900 0.34932 0.35060 0.35120 0.35134 0.35205 0.35282 0.35452 0.36004 0.38305 0.41357 0.41409 0.43228 0.44048 0.45936 0.46012 0.46911 0.46949 0.48073 0.48548 0.56849 RFO step: Lambda=-7.25513933D-06. 1 2 3 0.00177161 0.00000216 0.00000000 0.00000190 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.41812 3.41821 2.77802 2.71025 2.65984 2.70992 2.65983 2.83523 2.66979 2.83452 2.66959 2.58413 2.67287 2.06999 2.67297 2.06999 2.67739 2.06033 2.67737 2.06056 2.67438 2.07008 2.67447 2.07008 2.06996 2.06996 1.90003 2.26663 2.11653 1.89991 2.26696 2.11631 1.88659 2.08277 2.31383 1.88698 2.08323 2.31298 1.85127 2.21731 2.21460 2.07630 2.10663 2.10026 2.07624 2.10663 2.10032 2.08054 2.12251 2.08013 2.08035 2.12230 2.08053 2.09697 2.09469 2.09153 2.09708 2.09465 2.09146 2.11327 2.08091 2.08901 2.11316 2.08095 2.08907 1.92405 2.17860 2.18053 0.00002 -3.14158 -3.14158 0.00000 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14158 0.00000 0.00000 3.14159 0.00002 -3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00010 -0.00019 0.00006 -0.00019 -0.00005 0.00012 -0.00004 -0.00033 -0.00022 0.00032 0.00003 -0.00024 0.00013 0.00000 0.00002 0.00000 0.00004 0.00016 0.00007 -0.00007 0.00004 0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00003 0.00015 -0.00011 0.00002 -0.00005 0.00003 0.00017 0.00027 -0.00045 -0.00016 -0.00007 0.00023 0.00000 -0.00099 0.00098 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00009 -0.00002 0.00011 0.00001 0.00007 -0.00008 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00003 0.00002 0.00001 -0.00003 0.00021 0.00059 -0.00081 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00012 -0.00020 0.00003 0.00007 0.00004 -0.00095 0.00000 -0.00037 0.00015 0.00033 0.00019 0.00009 0.00011 0.00009 0.00003 0.00031 0.00004 0.00012 0.00025 0.00002 0.00018 0.00002 0.00005 0.00005 -0.00004 0.00016 -0.00012 0.00005 -0.00012 0.00006 -0.00019 0.00028 -0.00010 -0.00051 -0.00010 0.00061 0.00068 -0.00146 0.00078 0.00003 0.00005 -0.00008 0.00008 0.00004 -0.00012 -0.00013 0.00002 0.00012 0.00003 0.00019 -0.00022 -0.00006 -0.00019 0.00025 -0.00015 -0.00015 0.00031 -0.00001 -0.00044 0.00045 0.00008 -0.00047 0.00039 0.00155 0.00002 -0.00157 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00054 -0.00059 -0.00006 0.00000 -0.00014 0.00014 -0.00014 0.00058 -0.00026 0.00088 -0.00018 -0.00048 -0.00002 -0.00010 -0.00006 -0.00010 0.00007 -0.00013 0.00008 -0.00023 -0.00029 -0.00001 -0.00033 -0.00001 -0.00006 -0.00006 -0.00005 0.00012 -0.00007 0.00000 -0.00002 0.00002 0.00049 0.00013 -0.00062 0.00033 -0.00007 -0.00025 -0.00077 -0.00019 0.00096 -0.00010 -0.00002 0.00011 -0.00007 -0.00002 0.00009 -0.00004 -0.00002 0.00006 0.00004 0.00007 -0.00011 0.00018 0.00011 -0.00029 0.00013 0.00013 -0.00026 -0.00010 0.00052 -0.00042 -0.00005 0.00051 -0.00045 -0.00113 0.00098 0.00016 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00052 -0.00063 0.00006 -0.00020 -0.00011 0.00021 -0.00010 -0.00037 -0.00027 0.00051 -0.00003 -0.00015 0.00017 -0.00001 0.00004 -0.00001 0.00009 0.00017 0.00012 -0.00011 -0.00004 0.00001 -0.00015 0.00001 -0.00001 -0.00001 -0.00009 0.00028 -0.00019 0.00005 -0.00013 0.00008 0.00031 0.00041 -0.00072 -0.00018 -0.00017 0.00035 -0.00009 -0.00166 0.00174 -0.00006 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00018 0.00000 0.00017 0.00007 0.00026 -0.00033 0.00012 -0.00008 -0.00004 -0.00002 -0.00003 0.00004 -0.00010 0.00008 0.00002 0.00002 0.00004 -0.00006 0.00041 0.00100 -0.00142 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 3.41760 3.41758 2.77808 2.71005 2.65973 2.71013 2.65973 2.83485 2.66952 2.83503 2.66957 2.58398 2.67304 2.06998 2.67301 2.06998 2.67748 2.06051 2.67749 2.06045 2.67434 2.07009 2.67432 2.07009 2.06996 2.06996 1.89994 2.26691 2.11634 1.89996 2.26683 2.11640 1.88689 2.08318 2.31312 1.88680 2.08306 2.31333 1.85119 2.21566 2.21634 2.07623 2.10666 2.10030 2.07625 2.10666 2.10028 2.08037 2.12251 2.08031 2.08042 2.12256 2.08020 2.09709 2.09461 2.09149 2.09706 2.09462 2.09150 2.11316 2.08099 2.08903 2.11319 2.08098 2.08901 1.92446 2.17961 2.17912 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000986 0.000173 0.009401 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.908146e-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 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 4 5 8 6 9 7 10 7 11 16 12 17 13 18 14 19 15 20 14 21 15 22 23 24 1.8088 1.8088 1.4701 1.4342 1.4075 1.434 1.4075 1.5003 1.4128 1.5 1.4127 1.3675 1.4144 1.0954 1.4145 1.0954 1.4168 1.0903 1.4168 1.0904 1.4152 1.0954 1.4153 1.0954 1.0954 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 12 4 4 13 5 5 14 6 6 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 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 15 15 15 16 16 16 5 8 8 6 9 9 7 10 10 7 11 11 6 16 16 12 17 17 13 18 18 14 19 19 15 20 20 14 21 21 15 22 22 12 23 23 13 24 24 2 7 7 108.8635 129.8684 121.2681 108.857 129.8873 121.2558 108.0934 119.3338 132.5728 108.116 119.3602 132.5239 106.0702 127.0427 126.8872 118.963 120.7008 120.3362 118.9596 120.7012 120.3392 119.2064 121.6109 119.1827 119.1952 121.5991 119.2057 120.1474 120.0169 119.8357 120.1538 120.0144 119.8318 121.0813 119.2275 119.6912 121.0754 119.2294 119.6952 110.2398 124.8248 124.9354 -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 = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 8 8 21 21 9 9 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 9 6 9 7 10 7 10 12 17 12 17 7 11 7 11 13 18 13 18 6 16 6 16 14 19 14 19 5 16 5 16 15 20 15 20 1 2 1 2 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 0.0013 -179.9991 -179.9994 0.0003 -0.0014 179.9992 179.9992 -0.0002 -179.9993 0.0003 0.0 179.9996 -0.0006 179.9998 179.9997 0.0001 -179.9996 0.0002 0.0 179.9998 0.001 -179.9991 -179.9997 0.0002 0.0004 -180.0 -179.9989 0.0008 -0.0002 179.9999 179.9993 -0.0006 -0.0001 179.9996 -179.9996 0.0001 -179.9994 0.0 0.0005 -180.0001 0.0001 -179.9999 -179.9996 0.0004 -0.0001 179.9999 -179.9999 0.0002 -0.0003 179.9998 -180.0 0.0002 0.0 -180.0 -179.9997 0.0003 0.0001 179.9999 -179.9999 -0.0001 0.0001 -179.9999 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.05579999999986 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.801566 0.000000 5.051994 4.626730 0.000000 4.626505 5.052086 1.469720 0.000000 4.128468 3.222651 1.436442 2.357326 0.000000 3.222404 4.128444 2.357309 1.436427 2.377051 0.000000 2.706941 2.706994 2.378465 2.378458 1.490352 1.490330 0.000000 6.398126 5.642130 1.383409 2.586523 2.460998 3.712323 3.697368 0.000000 5.641818 6.398190 2.586538 1.383414 3.712348 2.460981 3.697356 3.249811 0.000000 4.932055 3.169172 2.435337 3.663789 1.385393 3.746633 2.627425 2.838495 4.962285 0.000000 3.168725 4.931872 3.663779 2.435337 3.746621 1.385388 2.627369 4.962268 2.838497 5.097874 0.000000 6.932844 5.588555 2.398223 3.818753 2.804948 4.706497 4.271999 1.408526 4.638081 2.442516 6.049670 0.000000 5.588134 6.932791 3.818757 2.398222 4.706506 2.804925 4.271963 4.638075 1.408522 6.049678 2.442514 6.008912 0.000000 6.313622 4.529119 2.771972 4.223153 2.409291 4.714091 3.858375 2.430063 5.324595 1.411310 6.099358 1.390768 6.590681 0.000000 4.528633 6.313460 4.223153 2.771976 4.714089 2.409273 3.858323 5.324588 2.430070 6.099361 1.411302 6.590682 1.390778 6.906879 0.000000 1.707048 1.707058 3.677022 3.676980 2.535748 2.535654 1.340729 4.937001 4.936928 3.226497 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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 -100.73484 -100.73484 -10.01190 -9.94166 -9.92224 -9.92222 -9.91574 -9.91557 -9.90947 -9.90946 -9.90872 -9.90871 -9.90829 -9.90828 -9.90714 -9.90714 -9.21646 -9.21642 -7.04192 -7.04192 -7.02827 -7.02827 -7.02744 -7.02744 -0.88656 -0.82247 -0.79459 -0.77993 -0.74374 -0.71013 -0.68505 -0.66397 -0.65729 -0.59390 -0.56640 -0.54078 -0.52567 -0.51507 -0.47465 -0.46297 -0.44973 -0.43346 -0.42082 -0.39925 -0.39791 -0.39249 -0.38860 -0.37652 -0.37286 -0.36139 -0.33911 -0.32607 -0.32254 -0.31094 -0.30303 -0.30206 -0.29339 -0.28126 -0.27719 -0.26007 -0.23521 -0.20716 -0.20319 -0.09364 -0.06251 -0.03259 -0.01599 -0.00148 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0.00581 -0.05665 0.03566 0.00612 0.10130 0.01187 -0.05656 0.07809 0.01741 0.01947 0.01144 -0.09512 -0.02255 0.04745 0.00765 -0.00394 -0.00266 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22401 0.97478 1.00904 1.09863 0.89509 1.79012 1.79661 1.80201 0.22758 0.22705 0.22737 0.77034 0.85408 0.91431 0.61311 0.78674 0.94107 0.74383 1.22401 0.97478 1.00904 1.09863 0.89509 1.79012 1.79661 1.80201 0.22758 0.22705 0.22737 0.77034 0.85407 0.91431 0.61313 0.78672 0.94107 1.17432 0.81369 0.75563 0.42629 0.91781 0.92892 0.77782 -0.04385 -0.10773 0.21743 1.17432 0.81369 0.75563 0.42629 0.91782 0.92892 0.77782 -0.04387 -0.10769 0.21743 1.17431 0.81372 0.75232 0.44363 0.92561 0.89810 0.79695 -0.10835 -0.06195 0.22632 1.17431 0.81372 0.75232 0.44362 0.92560 0.89812 0.79695 -0.10835 -0.06182 0.22632 1.17430 0.81380 0.75219 0.30575 0.90871 0.90821 0.80678 -0.13681 -0.36935 0.18616 1.17431 0.81400 0.74983 0.54859 0.92607 0.94920 0.76750 0.07011 0.17800 0.23874 1.17431 0.81400 0.74983 0.54858 0.92607 0.94920 0.76750 0.07007 0.17802 0.23874 1.17434 0.81397 0.75196 0.55025 0.92593 0.95748 0.75290 -0.01465 0.22884 0.23818 1.17434 0.81397 0.75196 0.55024 0.92593 0.95749 0.75290 -0.01471 0.22880 0.23818 1.17439 0.81410 0.75635 0.51578 0.92748 0.93763 0.75306 0.04796 0.07436 0.24053 1.17439 0.81410 0.75635 0.51578 0.92749 0.93762 0.75306 0.04798 0.07433 0.24053 1.17438 0.81410 0.75534 0.51211 0.94223 0.91801 0.76069 0.15580 -0.01831 0.24417 1.17438 0.81410 0.75534 0.51213 0.94223 0.91801 0.76069 0.15579 -0.01828 0.24417 1.17424 0.81387 0.72532 0.97605 0.77446 0.92960 0.91933 0.08849 0.10431 0.28960 0.51986 0.22546 0.51986 0.22546 0.51680 0.21851 0.51680 0.21853 0.51880 0.24716 0.51880 0.24717 0.51853 0.24983 0.51853 0.24983 0.0000 1.3467 -0.0002 1.3467 -91.8970 -97.7701 -111.0810 0.0006 0.0009 -0.0017 8.3523 2.4793 -10.8316 0.0006 0.0009 -0.0017 -0.0003 172.4885 -0.0757 -0.0012 49.8253 -0.0215 0.0001 38.5076 -0.0262 -0.0032 -2412.6758 -2841.9432 -123.0411 -0.0259 -0.0440 -0.0257 -0.0146 -0.0781 -0.0116 -854.8817 -531.9543 -528.5123 -0.0180 -0.0253 -0.0149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.05579999999986 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967723 0.000000 5.160981 4.723686 0.000000 4.717949 5.163525 1.470065 0.000000 4.255949 3.319402 1.434202 2.362491 0.000000 3.313040 4.255617 2.362255 1.434030 2.397252 0.000000 2.822534 2.823966 2.375815 2.375710 1.500337 1.499964 0.000000 6.533926 5.747192 1.407525 2.606719 2.476615 3.739330 3.719347 0.000000 5.739316 6.535743 2.606915 1.407520 3.739633 2.476311 3.719083 3.274939 0.000000 5.087369 3.246074 2.457274 3.694218 1.412790 3.795219 2.667396 2.857032 5.011311 0.000000 3.235163 5.083401 3.694098 2.457368 3.795010 1.412689 2.666460 5.011149 2.857110 5.175537 0.000000 7.092604 5.691708 2.431010 3.848005 2.836887 4.749308 4.312233 1.414420 4.671470 2.465867 6.116002 0.000000 5.681342 7.091768 3.848121 2.431011 4.749427 2.836484 4.311601 4.671484 1.414474 6.116098 2.465825 6.052642 0.000000 6.473131 4.604787 2.806779 4.259884 2.440653 4.764581 3.900262 2.452359 5.374957 1.416814 6.177239 1.415220 6.654393 0.000000 4.593106 6.469832 4.259958 2.806918 4.764578 2.440416 3.899457 5.374964 2.452524 6.177341 1.416803 6.654422 1.415266 6.985086 0.000000 1.808789 1.808839 3.700837 3.699956 2.567652 2.565581 1.367463 4.984322 4.982698 3.280298 3.276026 5.373930 5.370901 4.673696 4.669665 0.000000 7.312180 6.781153 2.180675 2.915101 3.471269 4.260437 4.554059 1.095391 3.088519 3.952423 5.366569 2.183009 4.492025 3.446654 5.446739 5.879887 0.000000 6.773917 7.315495 2.915453 2.180674 4.260909 3.470999 4.553987 3.088685 1.095390 5.366813 3.952500 4.492107 2.183089 5.446816 3.446815 5.878903 2.546484 0.000000 4.907770 2.528447 3.459267 4.553207 2.190757 4.369513 3.004457 3.946963 5.924867 1.090280 5.660721 3.443819 6.924185 2.168519 6.807783 3.145246 5.042324 6.372468 0.000000 2.515322 4.900620 4.552850 3.459311 4.368844 2.190643 3.003056 5.924520 3.947174 5.660299 1.090401 6.923839 3.444079 6.807336 2.168858 3.139550 6.372139 5.042535 5.961223 0.000000 8.187767 6.699493 3.426837 4.769722 3.932248 5.780199 5.405903 2.179630 5.410472 3.453464 7.118986 1.095442 6.820708 2.178399 7.553141 6.463298 2.515675 5.039533 4.338768 7.966263 0.000000 6.688552 8.186883 4.769893 3.426824 5.780367 3.931842 5.405280 5.410558 2.179648 7.119105 3.453410 6.820752 1.095439 7.553143 2.178397 6.460174 5.039538 2.515735 7.966604 4.339075 7.488031 0.000000 7.224286 5.009624 3.902145 5.353735 3.430347 5.803142 4.821523 3.442117 6.463725 2.173195 7.212748 2.176788 7.749588 1.095377 8.064719 5.416600 4.348452 6.494886 2.483283 7.787593 2.502785 8.642941 0.000000 4.996830 7.219473 5.353803 3.902284 5.803091 3.430156 4.820642 6.463743 3.442286 7.212827 2.173205 7.749618 2.176872 8.064710 1.095377 5.412009 6.494835 4.348623 7.788039 2.483745 8.642944 2.502833 9.139439 0.000000 0.4903829 0.4362553 0.2308691 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 7260 NPrTT= 36404 LenC2= 6525 LenP2D= 21588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.12D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1457.16889729718 -1454.02025311658 3.148644180596 -1457.28567963359 -3.265426517007 -1457.46245577730 -0.176776143718 -1457.47558992714 -0.013134149839 -1457.48514891184 -0.009558984701 -1457.48633844643 -0.001189534591 -1457.48655275575 -0.000214309319 -1457.48656876845 -0.000016012698 -1457.48656970713 -0.000000938682 -1457.48670874790 -0.000139040770 -1457.48670889489 -0.000000146992 -1457.48670865837 0.000000236521 -1457.48670899638 -0.000000338006 -1457.48670900093 -0.000000004550 -1457.48670900127 -0.000000000340 -1457.48670900132 -0.000000000050 -1457.48670900132 -0.000000000003 -1457.48670900 18 1.453069909747e+03 -5.836512757262e+03 1.724819135138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.93868452e-06 5.29813843e-01 -7.84578285e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046897736 -0.027154860 -0.000007055 0.046901531 -0.027134784 0.000001001 -0.014232851 -0.013588847 0.000016662 0.014234383 -0.013580295 -0.000008333 -0.015352775 0.003331187 -0.000010220 0.015348499 0.003334612 0.000012483 0.000006976 0.028694155 0.000004602 0.005883370 0.008877147 -0.000005473 -0.005879305 0.008875390 -0.000014310 0.017130028 -0.005243019 -0.000010767 -0.017135545 -0.005243788 0.000007076 0.000690938 0.015495756 -0.000000681 -0.000699525 0.015488934 0.000007798 0.009045856 -0.010763858 0.000009211 -0.009044596 -0.010756059 -0.000010310 0.000008717 0.018919446 0.000001646 -0.001607719 0.005045040 0.000000257 0.001605883 0.005045369 0.000002795 -0.000242164 -0.002356399 0.000002825 0.000236247 -0.002344383 -0.000001903 0.003406261 0.002868414 -0.000000507 -0.003406628 0.002868248 0.000001350 0.003964311 -0.000338274 0.000001004 -0.003964156 -0.000339130 0.000000848 0.046901531 0.011905561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1457.50068727583 -1457.50069971797 -0.000012442144 -1457.50069814297 0.000001575007 -1457.50070016181 -0.000002018843 -1457.50070019454 -0.000000032730 -1457.50070020875 -0.000000014206 -1457.50070021112 -0.000000002379 -1457.50070021121 -0.000000000085 -1457.50070021120 0.000000000010 -1457.50070021122 -0.000000000024 -1457.50070021 10 1.452125578180e+03 -5.792260639388e+03 1.703258929386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -100.734177 -100.734138 -10.025162 -9.954219 -9.929622 -9.929503 -9.922225 -9.922051 -9.916428 -9.916395 -9.915585 -9.915567 -9.915454 -9.915319 -9.913936 -9.913889 -9.213122 -9.213079 -7.039216 -7.039191 -7.025022 -7.025002 -7.024578 -7.024554 -0.850077 -0.818774 -0.779459 -0.772900 -0.741896 -0.708180 -0.683088 -0.664062 -0.657126 -0.593388 -0.567342 -0.540999 -0.526774 -0.510239 -0.469061 -0.459730 -0.449411 -0.425832 -0.419593 -0.399749 -0.391543 -0.387493 -0.385280 -0.378675 -0.373487 -0.351800 -0.337352 -0.325606 -0.324267 -0.312358 -0.305865 -0.296784 -0.294545 -0.281867 -0.278494 -0.260397 -0.235533 -0.211370 -0.205131 -0.101935 -0.067410 -0.064081 -0.039038 -0.014899 -0.007803 0.012329 0.092833 0.097811 0.104459 0.113726 0.121760 0.124443 0.125846 0.139699 0.146987 0.168389 0.172213 0.178534 0.201598 0.205125 0.217116 0.232787 0.237687 0.248970 0.248984 0.256585 0.273757 0.280536 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15.955460 15.956005 15.954121 15.954674 15.954463 15.954424 15.955916 15.955952 21.398243 21.398122 20.478695 20.478677 20.497927 20.497912 20.497684 20.497675 2.255443 1.694890 2.155930 2.505756 1.625899 1.684188 1.657213 1.883927 1.680986 1.534771 1.710777 1.557932 1.444150 1.612467 1.548480 1.359907 1.509129 1.681955 1.405731 1.391530 1.366663 1.523249 1.092097 1.352637 1.585391 1.441601 1.579594 1.469022 0.975858 1.758854 1.572657 2.437532 1.906370 1.336473 2.529214 1.153834 1.166928 1.531723 1.241193 1.602397 1.369416 3.021097 1.483105 2.607314 1.502701 1.623801 1.207209 1.232761 1.795128 1.265858 1.075637 1.210543 1.839639 1.355849 1.170492 1.190820 1.376913 1.332403 1.171833 1.573605 0.996606 1.219791 1.561742 1.674378 1.276939 1.281107 1.577258 1.291215 1.344977 1.411464 1.991917 1.738483 1.327987 1.865080 1.372428 1.865064 1.745325 1.442954 1.749632 1.567141 1.472494 2.476231 2.273909 1.547295 2.011960 2.015383 2.186338 1.527743 1.892116 2.158066 2.163316 1.553458 1.995470 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22398 0.97514 1.00939 1.10007 0.90607 1.78851 1.79613 1.80233 0.22821 0.22747 0.22764 0.74368 0.84268 0.91487 0.64622 0.81695 0.95973 0.74386 1.22398 0.97514 1.00940 1.10010 0.90602 1.78860 1.79602 1.80233 0.22821 0.22748 0.22764 0.74487 0.84130 0.91493 0.64819 0.81507 0.95965 1.17434 0.81372 0.75425 0.44869 0.91363 0.92433 0.77521 -0.04396 -0.11172 0.21989 1.17434 0.81372 0.75425 0.44851 0.91365 0.92436 0.77527 -0.04433 -0.11104 0.21982 1.17434 0.81376 0.75049 0.46854 0.91528 0.89183 0.79693 -0.10754 -0.05270 0.22909 1.17434 0.81376 0.75049 0.46831 0.91537 0.89203 0.79696 -0.10750 -0.04992 0.22920 1.17437 0.81383 0.75435 0.34833 0.90495 0.89578 0.79577 -0.16727 -0.39529 0.19755 1.17435 0.81403 0.74970 0.55833 0.91890 0.94034 0.76332 0.06681 0.17297 0.24202 1.17435 0.81403 0.74971 0.55828 0.91886 0.94035 0.76331 0.06674 0.17308 0.24204 1.17437 0.81399 0.75254 0.55914 0.91293 0.95518 0.74725 -0.00716 0.21596 0.23847 1.17437 0.81399 0.75254 0.55912 0.91289 0.95538 0.74711 -0.00822 0.21489 0.23853 1.17442 0.81412 0.75647 0.52862 0.92303 0.92904 0.74736 0.04555 0.07536 0.24330 1.17442 0.81412 0.75647 0.52859 0.92301 0.92902 0.74736 0.04548 0.07542 0.24333 1.17441 0.81413 0.75531 0.52513 0.93814 0.90864 0.75653 0.14979 -0.01863 0.24774 1.17441 0.81413 0.75529 0.52544 0.93815 0.90867 0.75646 0.14983 -0.01809 0.24772 1.17451 0.81387 0.71748 1.04989 0.70874 0.88230 0.89580 0.11256 0.07413 0.28753 0.51622 0.23561 0.51622 0.23565 0.51438 0.22096 0.51427 0.22142 0.51561 0.25289 0.51561 0.25293 0.51549 0.25492 0.51549 0.25491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl C C C C C C C C C C C C C C H H H H H H H H 0.047056 0.047203 0.131623 0.131448 0.119980 0.116961 0.677648 -0.400769 -0.400756 -0.362660 -0.360609 -0.237275 -0.237233 -0.251195 -0.252019 -0.716814 0.248167 0.248126 0.264665 0.264310 0.231502 0.231457 0.229592 0.229594 0.00000 1.23372532e-03 7.53727318e-01 -2.82684038e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0031 1.9158 -0.0001 1.9158 -90.7754 -99.2441 -111.8885 -0.0004 0.0011 0.0002 9.8606 1.3919 -11.2525 -0.0004 0.0011 0.0002 0.2326 186.3138 -0.0937 0.1174 53.9723 -0.0263 0.0666 41.3051 -0.0297 0.0009 -2464.0953 -2978.2225 -124.6780 -0.7989 -0.0426 -1.1529 0.0914 -0.0793 0.0801 -881.6186 -549.3706 -552.5929 0.0254 -0.0166 -0.3387 0 -1457.5007002 3.338E-9 8.361E-5 7.3311192,1.0348351,-8.3659543,-0.0003263,0.0008153,0.0001706 C01 [X(C14H8Cl2)] 0.0012337 0.7537273 -0.0000283 @ 0.000141315 -0.000036791 0.000000299 0.000014559 0.000355166 0.000000121 0.000022750 -0.000018946 -0.000001637 -0.000035944 0.000030046 0.000001462 0.000084638 0.000147728 0.000001776 -0.000153341 0.000166507 -0.000000720 0.000102064 -0.000296063 -0.000000919 -0.000078892 -0.000018478 -0.000000595 0.000064814 -0.000016719 0.000000471 -0.000262260 -0.000127145 0.000000658 0.000059803 -0.000040483 -0.000000273 0.000045835 -0.000056778 0.000000275 -0.000047957 -0.000063007 -0.000000203 0.000061421 0.000023057 -0.000000479 -0.000029154 0.000065291 0.000000168 0.000063740 -0.000079603 -0.000000593 -0.000008116 -0.000000973 0.000000209 -0.000001349 0.000004113 -0.000000129 -0.000003089 -0.000174622 -0.000000051 -0.000040081 0.000093900 0.000000235 0.000006773 0.000004786 -0.000000001 -0.000006007 0.000012070 -0.000000008 0.000002251 0.000009347 -0.000000025 -0.000003773 0.000017598 -0.000000040 239.05579999999986 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000277531 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H8Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 239.05579999999986 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29725.inp" -scrdir="/scratch/" chk=000277531-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 12 12 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 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 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 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| 0.000372 0.000084 0.008767 0.001936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.973287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.3755089609 192 440 192 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.05579999999986 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967723 0.000000 5.160980 4.723685 0.000000 4.717949 5.163525 1.470065 0.000000 4.255948 3.319402 1.434203 2.362491 0.000000 3.313039 4.255617 2.362254 1.434030 2.397251 0.000000 2.822534 2.823966 2.375814 2.375709 1.500336 1.499963 0.000000 6.533926 5.747192 1.407525 2.606719 2.476616 3.739330 3.719346 0.000000 5.739316 6.535742 2.606914 1.407520 3.739633 2.476311 3.719082 3.274939 0.000000 5.087369 3.246074 2.457274 3.694218 1.412790 3.795219 2.667395 2.857032 5.011310 0.000000 3.235163 5.083401 3.694097 2.457367 3.795009 1.412688 2.666460 5.011148 2.857110 5.175536 0.000000 7.092603 5.691708 2.431010 3.848005 2.836887 4.749308 4.312232 1.414420 4.671469 2.465866 6.116002 0.000000 5.681342 7.091768 3.848121 2.431011 4.749427 2.836484 4.311601 4.671485 1.414474 6.116097 2.465824 6.052642 0.000000 6.473130 4.604787 2.806778 4.259884 2.440654 4.764581 3.900262 2.452358 5.374956 1.416814 6.177239 1.415220 6.654393 0.000000 4.593106 6.469832 4.259958 2.806917 4.764578 2.440416 3.899458 5.374965 2.452524 6.177341 1.416803 6.654422 1.415266 6.985085 0.000000 1.808789 1.808839 3.700836 3.699956 2.567652 2.565581 1.367463 4.984323 4.982698 3.280298 3.276025 5.373930 5.370901 4.673696 4.669665 0.000000 7.312179 6.781152 2.180675 2.915101 3.471269 4.260437 4.554058 1.095390 3.088518 3.952422 5.366568 2.183008 4.492025 3.446654 5.446739 5.879886 0.000000 6.773916 7.315495 2.915453 2.180674 4.260909 3.471000 4.553987 3.088685 1.095390 5.366813 3.952500 4.492108 2.183088 5.446816 3.446814 5.878903 2.546484 0.000000 4.907770 2.528447 3.459267 4.553207 2.190757 4.369512 3.004456 3.946963 5.924866 1.090280 5.660720 3.443818 6.924184 2.168519 6.807782 3.145246 5.042323 6.372468 0.000000 2.515323 4.900621 4.552850 3.459311 4.368844 2.190643 3.003056 5.924521 3.947173 5.660299 1.090402 6.923838 3.444079 6.807336 2.168858 3.139550 6.372139 5.042534 5.961223 0.000000 8.187767 6.699493 3.426838 4.769723 3.932249 5.780200 5.405902 2.179630 5.410472 3.453464 7.118985 1.095442 6.820709 2.178399 7.553141 6.463299 2.515675 5.039534 4.338767 7.966264 0.000000 6.688552 8.186883 4.769893 3.426825 5.780367 3.931843 5.405281 5.410558 2.179649 7.119105 3.453410 6.820752 1.095439 7.553143 2.178397 6.460174 5.039538 2.515734 7.966604 4.339075 7.488031 0.000000 7.224286 5.009624 3.902145 5.353736 3.430348 5.803142 4.821523 3.442117 6.463725 2.173196 7.212748 2.176787 7.749588 1.095378 8.064720 5.416601 4.348452 6.494887 2.483284 7.787594 2.502785 8.642942 0.000000 4.996829 7.219473 5.353803 3.902283 5.803090 3.430156 4.820642 6.463743 3.442286 7.212827 2.173205 7.749617 2.176872 8.064709 1.095376 5.412009 6.494834 4.348622 7.788038 2.483744 8.642944 2.502833 9.139440 0.000000 C14H8Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.05579999999986 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,3,4,5,6,7,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:24ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s8;s9;s10s12;s11s13;s1s2s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4903830 0.4362554 0.2308691 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= 7260 NPrTT= 36404 LenC2= 6525 LenP2D= 21588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.12D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1457.20233848330 -1450.97820380019 6.224134683105 -1457.18737285245 -6.209169052252 -1457.46764043472 -0.280267582272 -1457.46893814215 -0.001297707428 -1457.49862616927 -0.029688027128 -1457.50028264460 -0.001656475326 -1457.50054399641 -0.000261351813 -1457.50056805086 -0.000024054445 -1457.50056986490 -0.000001814047 -1457.50070174758 -0.000131882675 -1457.50070185518 -0.000000107596 -1457.50070157771 0.000000277460 -1457.50070199107 -0.000000413356 -1457.50070199890 -0.000000007825 -1457.50070199928 -0.000000000383 -1457.50070199933 -0.000000000054 -1457.50070199934 -0.000000000002 -1457.50070200 18 1.452125572972e+03 -5.792260775561e+03 1.703258991629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254444. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.08D-14 1.33D-09 XBig12= 7.86D+02 2.20D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.08D-14 1.33D-09 XBig12= 1.43D+02 2.28D+00. 72 vectors produced by pass 2 Test12= 1.08D-14 1.33D-09 XBig12= 1.65D+00 1.98D-01. 72 vectors produced by pass 3 Test12= 1.08D-14 1.33D-09 XBig12= 2.38D-03 5.65D-03. 64 vectors produced by pass 4 Test12= 1.08D-14 1.33D-09 XBig12= 2.14D-06 1.66D-04. 18 vectors produced by pass 5 Test12= 1.08D-14 1.33D-09 XBig12= 9.03D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.33D-09 XBig12= 1.41D-14 1.68D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.33D-09 XBig12= 5.05D-17 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.952 0.201 249.649 -0.005 0.010 61.628 528.338 -0.081 514.651 -0.013 0.022 91.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360.700S 2018-03-20T13:00:31.000+01:00 -100.73418 -100.73414 -10.02516 -9.95422 -9.92962 -9.92950 -9.92222 -9.92205 -9.91643 -9.91640 -9.91558 -9.91557 -9.91545 -9.91532 -9.91393 -9.91389 -9.21312 -9.21308 -7.03921 -7.03919 -7.02502 -7.02500 -7.02458 -7.02456 -0.85008 -0.81877 -0.77946 -0.77290 -0.74190 -0.70818 -0.68309 -0.66406 -0.65713 -0.59339 -0.56734 -0.54100 -0.52677 -0.51024 -0.46906 -0.45973 -0.44941 -0.42583 -0.41959 -0.39975 -0.39154 -0.38749 -0.38528 -0.37867 -0.37349 -0.35180 -0.33735 -0.32561 -0.32427 -0.31236 -0.30587 -0.29678 -0.29454 -0.28187 -0.27849 -0.26040 -0.23553 -0.21137 -0.20513 -0.10194 -0.06741 -0.06408 -0.03904 -0.01490 -0.00780 0.01233 0.09283 0.09781 0.10446 0.11373 0.12176 0.12444 0.12585 0.13970 0.14699 0.16839 0.17221 0.17853 0.20160 0.20512 0.21712 0.23279 0.23769 0.24897 0.24898 0.25659 0.27376 0.28054 0.28074 0.28305 0.30492 0.30912 0.31584 0.32687 0.33562 0.34354 0.35085 0.35140 0.35535 0.35921 0.36790 0.36827 0.37901 0.38295 0.38350 0.39625 0.40507 0.40719 0.40784 0.42765 0.43721 0.44064 0.45572 0.46791 0.46983 0.47115 0.49236 0.50398 0.52413 0.53661 0.57488 0.58342 0.58393 0.59145 0.59782 0.60182 0.62646 0.62726 0.64736 0.66076 0.66624 0.69415 0.70189 0.70840 0.71198 0.78827 0.80243 0.81477 0.82597 0.84379 0.85795 0.91743 0.93986 0.95756 0.97338 0.98124 0.99506 1.01029 1.01672 1.05301 1.11275 1.12470 1.15066 1.15276 1.16818 1.18261 1.18711 1.22964 1.24507 1.27309 1.27648 1.37474 1.43756 1.46821 5.84291 5.85619 5.87218 5.89087 5.90909 5.95098 8.73818 8.89550 22.22656 22.44503 22.46544 22.54787 22.57480 22.58863 22.61736 22.66308 22.67236 22.70183 22.72234 22.73286 22.78173 22.80720 217.63047 217.81241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl C C C C C C C C C C C C C C H H H H H H H H 0.047060 0.047200 0.131633 0.131437 0.120019 0.116926 0.677643 -0.400773 -0.400750 -0.362672 -0.360602 -0.237277 -0.237231 -0.251202 -0.252012 -0.716815 0.248165 0.248128 0.264666 0.264309 0.231501 0.231458 0.229592 0.229594 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 Cl Cl C C C C C C C C C C C C C C 0.047060 0.047200 0.131633 0.131437 0.120019 0.116926 0.677643 -0.152607 -0.152622 -0.098006 -0.096292 -0.005776 -0.005772 -0.021610 -0.022419 -0.716815 0.00000 -7.53705473e-01 5.53744012e-03 2.86703139e-05 2.28952396e+02 2.00656985e-01 2.49648585e+02 -4.82120712e-03 9.82667472e-03 6.16279360e+01 -11.7771 0.0023 0.0030 0.0035 1.7615 5.9498 48.4247 62.8327 116.9326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.4129 62.8314 116.9325 138.8916 157.0203 207.2729 251.0987 253.8407 287.5754 326.4508 368.2939 416.7210 422.0496 454.4971 457.2650 508.8501 566.3620 600.7975 619.7750 631.4266 640.1880 734.5444 741.9907 755.9281 780.6136 787.9031 794.3558 813.4547 878.2484 887.6850 916.7931 954.1593 954.6393 988.6755 990.5166 996.8261 1032.1755 1040.3848 1089.4733 1116.0776 1157.0917 1169.1172 1184.3127 1204.5213 1247.6664 1301.4447 1310.0481 1375.1688 1403.6399 1436.5628 1444.5018 1464.2394 1479.8240 1583.8569 1585.1410 1589.7603 1611.1079 1626.4911 3128.7272 3130.0333 3141.7376 3143.4077 3161.2205 3162.0341 3198.7103 3199.9656 17.4858 4.5443 5.4863 3.6811 11.4404 6.0279 13.2589 10.3468 4.3208 7.0500 17.3527 3.1372 6.7159 5.6316 3.0556 5.2970 3.2797 8.2191 6.8616 4.5517 7.8621 5.6864 1.9144 1.4802 2.0584 9.6275 2.3865 7.4415 1.3527 1.6167 7.8606 1.4186 1.4284 1.3525 1.3333 7.3198 2.3941 1.8905 2.8315 1.8573 1.8529 1.2170 1.1927 1.9404 1.9400 1.5328 1.8886 8.8026 3.2615 2.2610 2.7619 2.5619 4.2103 7.0842 6.6952 7.8970 7.3771 7.7728 1.0860 1.0858 1.0915 1.0916 1.0984 1.0984 1.0935 1.0935 0.0241 0.0106 0.0442 0.0418 0.1662 0.1526 0.4925 0.3928 0.2105 0.4427 1.3868 0.3210 0.7048 0.6854 0.3764 0.8081 0.6198 1.7480 1.5529 1.0692 1.8985 1.8077 0.6210 0.4983 0.7390 3.5213 0.8872 2.9012 0.6147 0.7506 3.8927 0.7609 0.7670 0.7789 0.7707 4.2853 1.5028 1.2056 1.9802 1.3631 1.4616 0.9801 0.9856 1.6587 1.7793 1.5296 1.9097 9.8078 3.7860 2.7492 3.3954 3.2362 5.4323 10.4706 9.9118 11.7591 11.2820 12.1152 6.2633 6.2677 6.3477 6.3552 6.4670 6.4707 6.5918 6.5971 0.0001 0.1488 2.8631 0.0002 0.2004 0.9683 0.4754 0.6008 0.0000 0.2017 5.3479 5.1517 0.0081 3.0382 0.0013 0.6291 0.0000 4.4339 6.0923 15.4585 28.4309 5.5119 107.7638 0.0076 75.4960 99.6839 0.0018 18.1638 0.0511 0.0000 26.4900 4.1209 1.6121 0.0002 0.0052 1.0788 1.4099 11.1463 0.3176 1.1413 8.5115 0.2000 2.9622 1.6323 3.1134 1.0770 0.5003 2.7053 0.0638 30.8969 25.0570 8.2142 1.4352 16.5190 0.8902 54.5429 4.1707 45.3989 2.8162 0.0117 10.9280 14.2005 39.7641 27.7588 10.7503 3.0993 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.46 0.00 0.00 -0.45 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.30 0.00 0.00 -0.29 0.00 0.00 0.25 0.00 0.00 -0.27 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 0.33 0.00 0.00 0.33 0.00 0.00 -0.40 0.00 0.00 -0.40 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 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