Gaussian 09 GINC-KIMIK2035 CBGUSER 000268701 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.02519999999987 0 1 AuxInfo=1/0/N:13,14,11,12,15,16,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:24ClClO1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s3s5;s4s6s9;s7;s8;s5;s6;s1s11;s2s12s15;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27759.inp" -scrdir="/scratch/" chk=000268701.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 000268701 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 11 11 12 12 13 13 13 14 14 14 15 15 16 9 10 7 9 13 8 10 14 8 11 12 10 15 17 16 18 19 20 21 22 23 24 16 1.7115 1.7115 1.2102 1.2102 1.4201 1.4087 1.486 1.4201 1.4087 1.486 1.4308 1.4075 1.4075 1.5382 1.3928 1.0923 1.3928 1.0923 1.1113 1.1028 1.1028 1.1028 1.1028 1.1113 1.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 5 5 8 6 6 7 3 3 5 4 4 6 7 7 15 8 8 16 5 5 5 19 19 20 6 6 6 22 22 23 1 1 11 2 2 12 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 13 13 10 14 14 8 11 11 7 12 12 5 10 10 6 9 9 15 17 17 16 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 16 16 12 15 15 122.9146 119.579 117.5063 122.9145 119.5795 117.506 119.6559 120.9137 119.4303 119.656 120.9134 119.4306 120.8568 121.7139 117.4294 120.8572 121.7133 117.4295 120.0727 120.9334 118.994 120.0727 120.9327 118.9946 109.8765 110.9503 110.9468 107.5171 107.5163 109.9129 110.9504 110.9462 109.8772 109.9128 107.5153 107.518 119.5386 119.9644 120.4969 119.5387 119.9645 120.4968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 7 7 13 13 7 7 7 9 9 9 10 10 14 14 8 8 14 14 8 8 8 10 10 10 5 5 11 11 5 5 8 8 6 6 7 7 3 3 5 5 7 7 17 17 8 8 18 18 1 1 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 8 11 8 11 3 10 3 10 19 20 21 19 20 21 7 12 7 12 4 9 4 9 22 23 24 22 23 24 6 12 6 12 15 17 15 17 16 18 16 18 4 6 4 6 1 16 1 16 2 15 2 15 2 12 2 12 0.0186 -179.9782 -179.9611 0.0421 -179.9625 0.0102 0.0176 179.9903 179.9555 61.1961 -61.2882 -0.0253 -118.7846 118.731 -0.055 179.9465 179.9955 -0.003 -179.9255 0.0822 0.0249 -179.9673 61.3159 -61.1681 -179.9264 -118.6363 118.8798 0.1214 0.0018 -179.9997 179.9986 -0.0029 -179.9989 0.0037 0.0043 -179.9931 179.9976 -0.0028 -0.0009 179.9987 -0.0786 179.9136 179.949 -0.0588 179.9992 -0.002 -0.0034 179.9955 -179.998 0.0033 0.0024 -179.9963 -0.0018 179.997 179.9994 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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= 6442 LenP2D= 21259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.31D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00555 0.00555 0.00730 0.00988 0.01039 0.01115 0.01284 0.01499 0.01615 0.01717 0.01762 0.02061 0.02069 0.02085 0.02126 0.02131 0.02152 0.07205 0.07269 0.07600 0.07600 0.15094 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16042 0.19374 0.23981 0.24165 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25624 0.26489 0.30105 0.30805 0.32458 0.32580 0.33369 0.33370 0.33370 0.33376 0.33897 0.34245 0.34540 0.34549 0.34760 0.39024 0.39927 0.41396 0.42951 0.43410 0.43501 0.45912 0.45934 0.47419 0.48299 0.90456 0.99842 RFO step: Lambda=-7.91029593D-06. 1 2 3 0.00201753 0.00000210 0.00000000 0.00000120 0.00000030 0.00000030 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 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 3.41641 3.41640 2.37844 2.37845 2.66702 2.67136 2.79577 2.66700 2.67133 2.79579 2.70570 2.67358 2.67358 2.89290 2.65687 2.06206 2.65686 2.06205 2.07741 2.08665 2.08665 2.08666 2.08664 2.07741 2.66287 2.14471 2.09212 2.04635 2.14473 2.09208 2.04637 2.08963 2.11294 2.08061 2.08964 2.11289 2.08065 2.13285 2.10150 2.04883 2.13286 2.10150 2.04882 2.10913 2.10639 2.06767 2.10912 2.10635 2.06771 1.87433 1.92994 1.92996 1.90829 1.90825 1.91254 1.92999 1.92991 1.87434 1.91252 1.90820 1.90834 2.06788 2.12186 2.09344 2.06791 2.12186 2.09341 0.00026 -3.14132 -3.14142 0.00018 -3.14158 -0.00026 0.00010 3.14142 3.14145 1.06060 -1.06093 -0.00023 -2.08108 2.08058 -0.00038 3.14124 3.14137 -0.00019 -3.14101 0.00038 0.00042 -3.14138 1.06110 -1.06041 -3.14131 -2.08034 2.08134 0.00044 0.00006 -3.14156 -3.14154 0.00002 -3.14159 0.00001 0.00001 -3.14158 3.14152 -0.00010 -0.00004 3.14152 -0.00052 3.14127 3.14134 -0.00006 3.14156 -0.00003 -0.00004 3.14156 -3.14157 0.00002 0.00006 -3.14154 0.00002 -3.14158 -3.14158 0.00001 -0.00016 -0.00016 -0.00052 -0.00052 0.00075 -0.00045 -0.00017 0.00076 -0.00045 -0.00017 0.00012 0.00044 0.00045 -0.00018 0.00009 -0.00022 0.00009 -0.00022 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00023 0.00024 0.00034 -0.00058 0.00024 0.00034 -0.00059 -0.00028 0.00031 -0.00004 -0.00028 0.00032 -0.00004 -0.00045 0.00042 0.00004 -0.00046 0.00042 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00002 -0.00001 -0.00010 0.00012 0.00001 0.00000 -0.00019 0.00008 0.00012 -0.00019 0.00008 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00007 0.00000 0.00006 -0.00007 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 0.00000 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 -0.00108 -0.00108 -0.00046 -0.00046 0.00028 0.00009 -0.00032 0.00028 0.00009 -0.00032 -0.00007 0.00007 0.00007 0.00132 0.00033 -0.00003 0.00033 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00073 0.00028 0.00039 -0.00068 0.00028 0.00040 -0.00068 -0.00002 0.00022 -0.00020 -0.00002 0.00022 -0.00020 -0.00013 0.00039 -0.00027 -0.00013 0.00039 -0.00027 0.00063 -0.00021 -0.00043 0.00063 -0.00021 -0.00043 -0.00015 0.00026 0.00027 -0.00031 -0.00031 0.00021 0.00027 0.00026 -0.00015 0.00021 -0.00031 -0.00031 0.00037 0.00006 -0.00043 0.00037 0.00006 -0.00043 0.00000 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00029 -0.00034 -0.00001 0.00030 -0.00033 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 0.00008 -0.00002 0.00005 0.00035 -0.00028 0.00003 0.00037 -0.00025 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00089 0.00089 0.00008 0.00008 0.00126 -0.00090 -0.00005 0.00127 -0.00090 -0.00005 0.00042 0.00081 0.00082 -0.00253 -0.00027 -0.00053 -0.00027 -0.00053 0.00013 -0.00004 -0.00005 -0.00005 -0.00004 0.00013 -0.00134 0.00060 0.00041 -0.00101 0.00060 0.00042 -0.00102 -0.00084 0.00060 0.00024 -0.00084 0.00061 0.00024 -0.00108 0.00084 0.00024 -0.00108 0.00084 0.00024 -0.00110 0.00034 0.00075 -0.00109 0.00035 0.00075 -0.00065 -0.00031 -0.00030 0.00013 0.00015 0.00096 -0.00033 -0.00028 -0.00065 0.00096 0.00016 0.00012 -0.00121 0.00036 0.00085 -0.00121 0.00036 0.00086 -0.00012 -0.00017 -0.00010 -0.00016 -0.00048 0.00042 -0.00049 0.00040 0.00003 0.00044 -0.00036 0.00005 0.00045 -0.00034 0.00006 0.00002 -0.00002 -0.00006 -0.00089 0.00024 -0.00082 0.00032 0.00028 -0.00052 -0.00011 0.00021 -0.00059 -0.00018 -0.00014 -0.00010 -0.00009 -0.00005 0.00007 0.00004 0.00001 -0.00001 0.00009 0.00008 0.00005 0.00004 0.00152 0.00041 0.00064 -0.00047 0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00019 -0.00019 -0.00038 -0.00038 0.00154 -0.00081 -0.00037 0.00155 -0.00081 -0.00037 0.00035 0.00089 0.00089 -0.00121 0.00006 -0.00056 0.00006 -0.00056 0.00011 -0.00002 -0.00003 -0.00003 -0.00002 0.00011 -0.00062 0.00089 0.00080 -0.00169 0.00089 0.00081 -0.00170 -0.00085 0.00081 0.00004 -0.00086 0.00083 0.00003 -0.00121 0.00124 -0.00003 -0.00121 0.00124 -0.00003 -0.00046 0.00014 0.00032 -0.00046 0.00014 0.00032 -0.00080 -0.00005 -0.00004 -0.00017 -0.00016 0.00117 -0.00006 -0.00002 -0.00081 0.00117 -0.00015 -0.00019 -0.00084 0.00042 0.00042 -0.00084 0.00042 0.00042 -0.00011 -0.00016 -0.00009 -0.00014 -0.00048 0.00045 -0.00050 0.00043 0.00001 0.00073 -0.00069 0.00003 0.00075 -0.00067 0.00002 -0.00003 -0.00003 -0.00008 -0.00088 0.00032 -0.00083 0.00037 0.00063 -0.00080 -0.00007 0.00058 -0.00085 -0.00012 -0.00014 -0.00010 -0.00010 -0.00005 0.00007 0.00005 0.00002 0.00000 0.00010 0.00008 0.00005 0.00003 0.00155 0.00037 0.00063 -0.00055 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 3.41622 3.41621 2.37807 2.37807 2.66857 2.67054 2.79540 2.66856 2.67052 2.79542 2.70605 2.67446 2.67447 2.89169 2.65693 2.06150 2.65692 2.06149 2.07753 2.08662 2.08663 2.08663 2.08662 2.07753 2.66226 2.14560 2.09291 2.04467 2.14562 2.09289 2.04467 2.08878 2.11376 2.08065 2.08878 2.11372 2.08069 2.13164 2.10274 2.04880 2.13165 2.10274 2.04879 2.10867 2.10653 2.06799 2.10866 2.10649 2.06803 1.87353 1.92989 1.92992 1.90812 1.90809 1.91371 1.92993 1.92989 1.87354 1.91369 1.90805 1.90815 2.06704 2.12228 2.09387 2.06707 2.12228 2.09384 0.00015 -3.14149 -3.14150 0.00004 3.14113 0.00020 -0.00040 -3.14133 3.14145 1.06133 -1.06162 -0.00020 -2.08033 2.07991 -0.00036 3.14121 3.14135 -0.00027 3.14129 0.00070 -0.00041 -3.14101 1.06173 -1.06121 -3.14138 -2.07975 2.08049 0.00032 -0.00009 3.14153 3.14155 -0.00002 -3.14152 0.00006 0.00003 -3.14158 -3.14157 -0.00003 0.00000 3.14155 0.00103 -3.14155 -3.14122 -0.00060 3.14157 -0.00002 -0.00001 3.14159 3.14159 0.00001 0.00004 -3.14154 0.00002 -3.14158 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000759 0.000205 0.006753 0.002017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.338367e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 11 11 12 12 13 13 13 14 14 14 15 15 16 9 10 7 9 13 8 10 14 8 11 12 10 15 17 16 18 19 20 21 22 23 24 16 1.8079 1.8079 1.2586 1.2586 1.4113 1.4136 1.4795 1.4113 1.4136 1.4795 1.4318 1.4148 1.4148 1.5309 1.406 1.0912 1.406 1.0912 1.0993 1.1042 1.1042 1.1042 1.1042 1.0993 1.4091 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 7 7 9 8 8 10 5 5 8 6 6 7 3 3 5 4 4 6 7 7 15 8 8 16 5 5 5 19 19 20 6 6 6 22 22 23 1 1 11 2 2 12 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 13 13 10 14 14 8 11 11 7 12 12 5 10 10 6 9 9 15 17 17 16 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 16 16 12 15 15 122.8831 119.8694 117.2475 122.8842 119.8674 117.2484 119.7272 121.0628 119.21 119.7274 121.06 119.2127 122.2033 120.4073 117.3894 122.204 120.4072 117.3887 120.8443 120.6872 118.4686 120.844 120.6851 118.471 107.3912 110.5773 110.5784 109.3372 109.3346 109.5802 110.5805 110.5755 107.3921 109.5792 109.3318 109.3399 118.4807 121.5737 119.9455 118.4825 121.5739 119.9436 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 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 9 9 13 13 7 7 13 13 7 7 7 9 9 9 10 10 14 14 8 8 14 14 8 8 8 10 10 10 5 5 11 11 5 5 8 8 6 6 7 7 3 3 5 5 7 7 17 17 8 8 18 18 1 1 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 8 11 8 11 3 10 3 10 19 20 21 19 20 21 7 12 7 12 4 9 4 9 22 23 24 22 23 24 6 12 6 12 15 17 15 17 16 18 16 18 4 6 4 6 1 16 1 16 2 15 2 15 2 12 2 0.0151 -179.9846 -179.9899 0.0104 180.0007 -0.0147 0.0056 -180.0098 179.9916 60.7678 -60.787 -0.0131 -119.237 119.2083 -0.022 179.9796 179.9874 -0.011 180.0332 0.0216 0.024 -179.9875 60.7966 -60.7571 -179.9837 -119.1945 119.2518 0.0252 0.0032 180.0017 180.003 0.0014 -179.9996 0.0006 0.0007 -179.9992 -180.004 -0.0059 -0.0024 179.9957 -0.0298 -180.0185 -180.0147 -0.0034 179.9981 -0.0017 -0.0021 179.9981 180.0014 0.0014 0.0033 -179.9968 0.0009 -179.9991 -179.9993 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 251.02519999999987 AuxInfo=1/0/N:13,14,11,12,15,16,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:24ClClO1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s3s5;s4s6s9;s7;s8;s5;s6;s1s11;s2s12s15;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110009 0.000000 7.424185 7.991217 0.000000 7.991215 7.424184 2.810610 0.000000 5.144628 5.940325 2.279906 3.628925 0.000000 5.940319 5.144622 3.628931 2.279912 2.836087 0.000000 3.997893 4.520284 3.581024 4.104285 1.420081 2.464651 0.000000 4.520280 3.997892 4.104287 3.581026 2.464651 1.420079 1.430801 0.000000 6.441265 6.802484 1.210240 2.405832 1.408707 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1.807882 6.377512 6.059685 4.246052 3.746818 2.834741 2.453163 5.148221 4.934248 2.437266 1.405950 5.149632 4.284646 1.409131 0.000000 2.858470 4.966298 4.951782 6.207169 2.713425 4.637231 2.183606 3.452390 4.124890 4.965916 1.091196 3.903662 2.523864 5.940429 2.151748 3.415821 0.000000 4.966317 2.858548 6.207090 4.951651 4.637218 2.713323 3.452396 2.183579 4.965843 4.124780 3.903657 1.091190 5.940449 2.523666 3.415813 2.151767 4.994390 0.000000 6.466062 7.942596 2.228082 4.799456 2.090344 4.755082 3.386864 4.549169 2.464012 3.991701 3.954997 5.810546 1.099319 6.205822 5.359857 6.148679 3.615392 6.726511 0.000000 5.074424 6.887851 3.525142 5.554527 2.134575 4.812026 2.817426 4.164500 3.200190 4.505233 2.860862 5.163414 1.104206 6.265370 4.192112 5.179793 2.321260 6.180235 1.797683 0.000000 5.074585 6.888093 3.524904 5.554342 2.134592 4.812236 2.817577 4.164705 3.200027 4.505218 2.860999 5.163642 1.104209 6.265682 4.192302 5.180020 2.321279 6.180458 1.797658 1.804375 0.000000 6.888135 5.074621 5.554394 3.524661 4.812265 2.134629 4.164771 2.817645 4.505197 3.199975 5.163693 2.861025 6.265707 1.104213 5.180044 4.192330 6.180543 2.321213 6.749379 6.812443 6.569452 0.000000 6.887515 5.074091 5.554491 3.525453 4.812002 2.134558 4.164382 2.817292 4.505256 3.200267 5.163194 2.860574 6.265337 1.104203 5.179476 4.191785 6.180050 2.320910 6.749068 6.568716 6.812331 1.804365 0.000000 7.942506 6.465944 4.799502 2.228141 4.755124 2.090364 4.549182 3.386854 3.991738 2.464051 5.810518 3.954896 6.205852 1.099320 6.148587 5.359755 6.726539 3.615189 6.442391 6.749072 6.749435 1.797630 1.797712 0.000000 0.7466080 0.2677689 0.1975906 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= 183 183 183 183 183 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 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= 6420 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.75D-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= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1564.61567199017 -1564.27401986884 0.341652121328 -1564.85014884475 -0.576128975913 -1564.91624479572 -0.066095950973 -1564.94260552219 -0.026360726464 -1564.95543314561 -0.012827623420 -1564.95674585742 -0.001312711808 -1564.95680612544 -0.000060268019 -1564.95680945075 -0.000003325312 -1564.95681038115 -0.000000930404 -1564.95686396403 -0.000053582880 -1564.95686430382 -0.000000339785 -1564.95686377178 0.000000532036 -1564.95686443515 -0.000000663371 -1564.95686446135 -0.000000026196 -1564.95686446333 -0.000000001985 -1564.95686446338 -0.000000000052 -1564.95686446340 -0.000000000020 -1564.95686446 18 1.560184501751e+03 -6.284262732078e+03 1.862220547688e+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. 1.30574633e+00 -2.12579288e-03 -9.76239273e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.040456576 0.028230065 0.000012625 0.040360933 -0.028361721 -0.000001701 -0.064903073 0.030804341 -0.000004815 -0.065001232 -0.030593434 0.000042909 0.011059862 0.001973865 -0.000011739 0.011048706 -0.001996429 0.000002696 -0.009839836 0.002415488 0.000015709 -0.009844219 -0.002383879 -0.000012845 0.053202483 -0.027954778 -0.000033545 0.053295315 0.027780383 -0.000018166 -0.007215425 0.004817402 0.000001107 -0.007230893 -0.004799959 -0.000005545 -0.007028999 0.002518478 0.000006189 -0.007034577 -0.002501370 -0.000025093 -0.025337657 -0.014059776 -0.000008588 -0.025288958 0.014137493 0.000001320 -0.000128096 -0.001101064 -0.000001452 -0.000127761 0.001105271 0.000003447 0.005419630 -0.007835788 0.000007804 0.002171446 -0.000929174 -0.000526237 0.002171089 -0.000918244 0.000527332 0.002175584 0.000909897 0.000530830 0.002173248 0.000920518 -0.000521988 0.005445851 0.007822415 0.000019746 0.065001232 0.018641264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1564.97366065813 -1564.97368440529 -0.000023747156 -1564.97350744516 0.000176960126 -1564.97372043560 -0.000212990438 -1564.97373209256 -0.000011656966 -1564.97373213951 -0.000000046945 -1564.97373218269 -0.000000043184 -1564.97373218339 -0.000000000696 -1564.97373218358 -0.000000000189 -1564.97373218359 -0.000000000018 -1564.97373218 10 1.559443593950e+03 -6.247836048116e+03 1.844346809416e+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 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 -100.728178 -100.728176 -18.766099 -18.766097 -14.089154 -14.089149 -10.033526 -10.033455 -9.999163 -9.998850 -9.998396 -9.998156 -9.953941 -9.953938 -9.953083 -9.953055 -9.207076 -9.207038 -7.033274 -7.033270 -7.018929 -7.018924 -7.018402 -7.018390 -0.998727 -0.969752 -0.927558 -0.893187 -0.852144 -0.799572 -0.786435 -0.721767 -0.717569 -0.696473 -0.668938 -0.614891 -0.607706 -0.580904 -0.552101 -0.500767 -0.497768 -0.464066 -0.462132 -0.454703 -0.441240 -0.437151 -0.431838 -0.398502 -0.394022 -0.389499 -0.389492 -0.385287 -0.375736 -0.364643 -0.362597 -0.344996 -0.342877 -0.320117 -0.301100 -0.287889 -0.282706 -0.270957 -0.244196 -0.240098 -0.229928 -0.212521 -0.109216 -0.071892 -0.068040 -0.062762 -0.004152 0.012628 0.042589 0.059243 0.073946 0.078349 0.079798 0.101475 0.107024 0.109022 0.132350 0.146279 0.148383 0.155276 0.164747 0.176077 0.191837 0.199979 0.203311 0.204764 0.208505 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15.954216 15.955469 15.955431 15.956043 15.953911 15.956569 15.956567 15.951838 15.954839 21.398346 21.398307 20.478694 20.478737 20.497913 20.498003 20.498069 20.498303 2.298391 2.532722 2.071100 2.211630 1.989870 2.745560 2.172908 1.575906 1.960037 2.146415 1.587991 1.935859 1.844981 1.548897 1.449897 2.066882 1.450974 1.097424 1.591502 1.673581 1.208245 1.097797 1.906352 2.035406 1.126780 1.678436 1.493536 1.591322 1.817080 1.781910 1.964184 1.575744 1.523162 1.904512 2.299432 1.905797 2.547419 2.066643 2.486559 1.768662 2.394182 1.938405 2.063907 1.835694 1.673127 2.659187 2.983931 2.245486 1.764876 1.528676 1.360231 1.370927 2.139788 1.508762 1.554173 1.559937 1.923757 1.012031 1.077178 2.268995 1.662556 1.540355 1.267456 1.622008 1.226021 2.069881 2.216030 1.771724 2.023397 1.239278 1.790651 1.339563 1.249610 1.627236 1.855071 2.441722 1.483451 1.498334 2.375686 1.499588 1.550872 2.340591 1.901546 2.350107 2.504953 1.840856 1.500901 2.681198 1.582459 2.974094 1.293739 2.474407 1.893191 2.249346 1.921734 1.565998 3.279590 2.322908 2.747938 2.350977 2.094394 3.132971 3.501866 2.465593 2.640846 3.116125 2.618381 2.899101 2.763188 2.824018 2.797578 2.624019 2.649293 2.633041 2.692307 2.956042 2.595266 2.901490 2.882959 2.990101 2.775935 2.837666 2.698506 2.885504 2.823618 2.720533 2.979309 2.796606 2.531380 2.953710 2.562769 3.079666 2.817211 3.107462 3.185734 3.204680 3.157665 3.331778 2.910968 3.247566 3.983500 4.019204 5.164221 5.215628 16.524409 16.518960 16.514714 16.577457 16.579268 16.507877 34.841357 34.916174 57.409658 57.415514 57.408967 57.389116 57.395312 57.392551 57.400683 57.398295 57.398525 57.385312 80.071896 80.070512 105.844822 105.842645 561.875276 562.058556 1.559443593950D+03 PT736.100S Thu Mar 1 06:58:23 2018 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 O O N N C C C C C C C C C C H H H H H H H H 0.051535 0.051535 -0.177775 -0.177772 -0.202336 -0.202334 0.323806 0.323800 0.076346 0.076338 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-0.00059 -0.42741 0.00003 -0.02901 -0.25451 -0.15914 -0.87964 -0.00005 0.04595 -0.50577 -0.88117 0.00139 0.19670 -0.57691 0.76635 0.05409 0.27019 0.58313 -0.14329 0.00023 0.92121 -0.00061 0.45208 -1.28957 -0.26639 -1.30611 1.33043 1.46189 1.15289 0.78270 0.49767 -0.69231 -0.76707 -0.21270 0.17912 0.03304 0.00001 -0.00001 0.04728 -0.04140 -0.04305 -0.09233 -0.06432 -0.04769 0.01192 -0.03101 -0.08992 -0.10761 -0.01529 -0.03567 0.03057 0.04266 -0.06473 -0.01003 -0.01578 -0.00831 -0.01051 -0.01821 -0.01266 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74384 1.22400 0.97489 1.00976 1.09357 0.92241 1.78746 1.79720 1.80261 0.22835 0.22756 0.22769 0.73046 0.85515 0.91767 0.65515 0.82835 0.96945 0.74384 1.22400 0.97489 1.00976 1.09357 0.92241 1.78753 1.79713 1.80261 0.22835 0.22757 0.22769 0.73133 0.85428 0.91767 0.65634 0.82716 0.96944 1.13255 0.85912 0.97931 0.86176 1.10738 1.24964 1.00943 0.26445 0.37601 0.36564 1.13255 0.85912 0.97931 0.86176 1.10658 1.25044 1.00943 0.26381 0.37665 0.36564 1.15921 0.83098 0.82341 0.72836 0.96699 0.96980 1.14127 0.04747 0.09714 0.42955 1.15921 0.83098 0.82341 0.72835 0.96696 0.96984 1.14127 0.04745 0.09716 0.42955 1.17429 0.81403 0.76169 0.29444 0.86057 0.90013 0.84292 -0.08104 -0.08333 0.20209 1.17429 0.81403 0.76169 0.29444 0.86020 0.90050 0.84292 -0.08088 -0.08349 0.20210 1.17449 0.81408 0.79017 0.26219 0.83953 0.89753 0.76470 0.05723 0.13888 0.17000 1.17449 0.81408 0.79017 0.26219 0.83966 0.89740 0.76470 0.05712 0.13900 0.17000 1.17428 0.81404 0.74614 0.53739 0.88933 0.95120 0.80645 -0.06732 0.16799 0.25008 1.17428 0.81404 0.74614 0.53737 0.88933 0.95121 0.80645 -0.06745 0.16812 0.25008 1.17422 0.81434 0.73300 0.72765 1.00324 0.74015 0.95617 0.23874 0.07278 0.19534 1.17422 0.81434 0.73300 0.72766 1.00327 0.74012 0.95617 0.23885 0.07269 0.19533 1.17441 0.81393 0.73450 0.71570 0.82148 0.88441 0.85150 -0.00796 -0.07914 0.24305 1.17441 0.81393 0.73450 0.71572 0.82200 0.88390 0.85150 -0.00772 -0.07935 0.24304 0.51084 0.20633 0.51084 0.20632 0.50116 0.20545 0.50929 0.24544 0.50929 0.24544 0.50929 0.24543 0.50930 0.24544 0.50116 0.20545 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 O O N N C C C C C C C C C C H H H H H H H H 0.004416 0.004422 -0.205290 -0.205289 -0.194179 -0.194171 0.314209 0.314203 0.091198 0.091185 -0.269579 -0.269573 -0.655629 -0.655639 -0.151878 -0.151922 0.282830 0.282838 0.293385 0.245268 0.245268 0.245278 0.245264 0.293386 0.00000 1.30308518e+00 -2.11268043e-03 -5.15649755e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3121 -0.0054 -0.0013 3.3121 -144.8146 -89.8365 -106.2247 0.0882 0.0000 0.0028 -31.1894 23.7888 7.4006 0.0882 0.0000 0.0028 -80.8417 0.3174 0.0858 -54.2763 -0.0160 0.0324 -62.5669 0.1225 0.0155 -0.0056 -5145.0927 -1621.8748 -121.0590 3.0110 -0.1998 2.7799 -0.0389 -0.1816 -0.0542 -1102.2058 -785.2580 -317.7864 0.0015 -0.0452 0.7758 0 -1564.9737322 9.252E-9 2.428E-4 -23.1885259,17.6863731,5.5021528,0.0655537,-0.0000266,0.0021079 C01 [X(C10H8Cl2N2O2)] 1.3030852 -0.0021127 -0.0005156 @ -0.000178449 -0.000017854 0.000000366 -0.000178562 0.000018101 0.000000445 0.000632479 0.000053915 0.000011346 0.000633023 -0.000055936 -0.000018496 -0.000816916 0.000062811 0.000004494 -0.000819951 -0.000061213 -0.000000862 0.000318392 -0.000232457 0.000003161 0.000320523 0.000231909 -0.000005879 -0.000295393 0.000081459 -0.000034675 -0.000295724 -0.000080875 0.000040668 0.000440039 0.000542421 0.000000006 0.000439667 -0.000543865 -0.000000326 -0.000014479 -0.000057160 0.000003432 -0.000016246 0.000057441 0.000004851 0.000172336 -0.000397422 -0.000000810 0.000173056 0.000396242 0.000000424 -0.000004271 -0.000219440 -0.000000227 -0.000003053 0.000220392 -0.000001281 -0.000059251 -0.000034171 -0.000000898 -0.000097068 -0.000037606 -0.000060000 -0.000096132 -0.000037423 0.000058970 -0.000095644 0.000040373 0.000058472 -0.000099182 0.000035057 -0.000060862 -0.000059197 0.000035299 -0.000002317 251.02519999999987 AuxInfo=1/0/N:13,14,11,12,15,16,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:24ClClO1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s3s5;s4s6s9;s7;s8;s5;s6;s1s11;s2s12s15;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000268701 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02519999999987 0 1 AuxInfo=1/0/N:13,14,11,12,15,16,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:24ClClO1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s3s5;s4s6s9;s7;s8;s5;s6;s1s11;s2s12s15;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28143.inp" -scrdir="/scratch/" chk=000268701-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 000268701 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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| 0.000819 0.000243 0.006094 0.002290 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.553925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.0718919922 192 440 192 66 66 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 0 251.02519999999987 AuxInfo=1/0/N:13,14,11,12,15,16,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:24ClClO1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s3s5;s4s6s9;s7;s8;s5;s6;s1s11;s2s12s15;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302333 0.000000 7.563736 8.153093 0.000000 8.153068 7.563706 2.804940 0.000000 5.224303 6.053430 2.340687 3.663466 0.000000 6.053373 5.224278 3.663447 2.340685 2.831469 0.000000 4.101451 4.642244 3.631726 4.147959 1.411329 2.458842 0.000000 4.642197 4.101461 4.147948 3.631721 2.458849 1.411318 1.431796 0.000000 6.534452 6.910464 1.258619 2.424477 1.413621 2.516512 2.481238 2.889354 0.000000 6.910442 6.534437 2.424475 1.258620 2.516531 1.413608 2.889364 2.481230 1.530857 0.000000 2.769358 4.118012 4.801130 5.562392 2.460496 3.744057 1.414795 2.455365 3.770502 4.303773 0.000000 4.117996 2.769375 5.562384 4.801085 3.744089 2.460454 2.455399 1.414797 4.303767 3.770468 2.812727 0.000000 5.368803 6.924305 2.773037 4.891978 1.479458 4.310923 2.502079 3.814582 2.470251 3.868644 2.879015 4.957367 0.000000 6.924190 5.368688 4.891986 2.773065 4.310932 1.479466 3.814566 2.502051 3.868646 2.470262 4.957303 2.878902 5.790384 0.000000 1.807886 2.814580 6.059712 6.377483 3.746856 4.245991 2.453169 2.834691 4.934262 5.148196 1.405954 2.437239 4.284764 5.149514 0.000000 2.814581 1.807881 6.377513 6.059686 4.246053 3.746819 2.834741 2.453164 5.148221 4.934248 2.437267 1.405950 5.149633 4.284646 1.409131 0.000000 2.858470 4.966298 4.951783 6.207169 2.713424 4.637231 2.183605 3.452391 4.124890 4.965915 1.091196 3.903661 2.523864 5.940429 2.151748 3.415821 0.000000 4.966318 2.858548 6.207091 4.951652 4.637219 2.713323 3.452396 2.183579 4.965844 4.124780 3.903657 1.091190 5.940450 2.523666 3.415814 2.151767 4.994390 0.000000 6.466062 7.942596 2.228082 4.799456 2.090345 4.755082 3.386864 4.549170 2.464012 3.991702 3.954997 5.810547 1.099319 6.205823 5.359857 6.148680 3.615393 6.726512 0.000000 5.074423 6.887850 3.525142 5.554527 2.134574 4.812026 2.817426 4.164500 3.200189 4.505232 2.860861 5.163414 1.104206 6.265369 4.192111 5.179793 2.321260 6.180235 1.797684 0.000000 5.074585 6.888093 3.524904 5.554342 2.134592 4.812236 2.817577 4.164705 3.200027 4.505218 2.860998 5.163642 1.104210 6.265682 4.192301 5.180019 2.321279 6.180458 1.797659 1.804375 0.000000 6.888135 5.074621 5.554395 3.524661 4.812266 2.134629 4.164771 2.817644 4.505198 3.199975 5.163693 2.861026 6.265707 1.104213 5.180045 4.192331 6.180543 2.321213 6.749380 6.812443 6.569452 0.000000 6.887515 5.074091 5.554491 3.525453 4.812002 2.134557 4.164382 2.817292 4.505256 3.200267 5.163194 2.860574 6.265337 1.104202 5.179476 4.191786 6.180050 2.320910 6.749068 6.568715 6.812330 1.804365 0.000000 7.942506 6.465944 4.799503 2.228142 4.755125 2.090364 4.549182 3.386853 3.991739 2.464051 5.810518 3.954896 6.205852 1.099321 6.148588 5.359755 6.726539 3.615189 6.442391 6.749072 6.749436 1.797630 1.797712 0.000000 C10H8Cl2N2O2 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 0 251.02519999999987 AuxInfo=1/0/N:13,14,11,12,15,16,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:24ClClO1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s3s5;s4s6s9;s7;s8;s5;s6;s1s11;s2s12s15;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7466080 0.2677689 0.1975906 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= 6420 LenP2D= 21159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.75D-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= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1564.62566026858 -1563.59094571751 1.034714551067 -1564.25996288588 -0.669017168375 -1564.90651851018 -0.646555624296 -1564.91624767994 -0.009729169758 -1564.96622889042 -0.049981210483 -1564.97254605044 -0.006317160020 -1564.97362133311 -0.001075282673 -1564.97368723495 -0.000065901839 -1564.97368841694 -0.000001181990 -1564.97373167655 -0.000043259613 -1564.97373195991 -0.000000283354 -1564.97373138117 0.000000578741 -1564.97373212517 -0.000000744006 -1564.97373215841 -0.000000033240 -1564.97373216172 -0.000000003305 -1564.97373216176 -0.000000000038 -1564.97373216184 -0.000000000086 -1564.97373216185 -0.000000000004 -1564.97373216 19 1.559443592793e+03 -6.247836002523e+03 1.844346785576e+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=175254458. 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= 1.11D-14 1.33D-09 XBig12= 9.36D+02 2.48D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.11D-14 1.33D-09 XBig12= 3.26D+02 3.73D+00. 72 vectors produced by pass 2 Test12= 1.11D-14 1.33D-09 XBig12= 1.70D+00 2.34D-01. 72 vectors produced by pass 3 Test12= 1.11D-14 1.33D-09 XBig12= 3.67D-03 1.01D-02. 65 vectors produced by pass 4 Test12= 1.11D-14 1.33D-09 XBig12= 9.52D-07 1.21D-04. 15 vectors produced by pass 5 Test12= 1.11D-14 1.33D-09 XBig12= 7.60D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.33D-09 XBig12= 1.35D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.023 -0.001 159.387 0.015 -0.004 63.865 584.300 -0.003 296.203 0.022 -0.006 97.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.400S Thu Mar 1 07:04:05 2018 -100.72818 -100.72818 -18.76610 -18.76610 -14.08915 -14.08915 -10.03353 -10.03346 -9.99916 -9.99885 -9.99840 -9.99816 -9.95394 -9.95394 -9.95308 -9.95306 -9.20708 -9.20704 -7.03327 -7.03327 -7.01893 -7.01892 -7.01840 -7.01839 -0.99873 -0.96975 -0.92756 -0.89319 -0.85214 -0.79957 -0.78643 -0.72177 -0.71757 -0.69647 -0.66894 -0.61489 -0.60771 -0.58090 -0.55210 -0.50077 -0.49777 -0.46407 -0.46213 -0.45470 -0.44124 -0.43715 -0.43184 -0.39850 -0.39402 -0.38950 -0.38949 -0.38529 -0.37574 -0.36464 -0.36260 -0.34500 -0.34288 -0.32012 -0.30110 -0.28789 -0.28271 -0.27096 -0.24420 -0.24010 -0.22993 -0.21252 -0.10922 -0.07189 -0.06804 -0.06276 -0.00415 0.01263 0.04259 0.05924 0.07395 0.07835 0.07980 0.10147 0.10702 0.10902 0.13235 0.14628 0.14838 0.15528 0.16475 0.17608 0.19184 0.19998 0.20331 0.20476 0.20850 0.22604 0.23377 0.24704 0.25279 0.25467 0.28457 0.29237 0.29432 0.31124 0.31811 0.31885 0.32907 0.34384 0.34481 0.34822 0.36367 0.36839 0.37856 0.38569 0.38947 0.39870 0.41102 0.42875 0.43450 0.44655 0.47529 0.47833 0.48512 0.49511 0.49920 0.50429 0.51893 0.56442 0.56627 0.57737 0.60613 0.61709 0.63965 0.65508 0.67649 0.68748 0.68941 0.70805 0.71411 0.73012 0.76263 0.80603 0.80907 0.82161 0.84008 0.86290 0.86342 0.87505 0.90891 0.93277 0.93366 0.95552 0.97485 0.99331 1.01950 1.02132 1.04217 1.04827 1.07116 1.08719 1.11717 1.12217 1.15598 1.19030 1.19714 1.28753 1.28797 1.40068 1.46621 1.51787 1.65812 1.69537 5.83559 5.83712 5.87086 5.87859 5.90014 5.93935 8.74498 8.89615 22.21106 22.34059 22.49894 22.52085 22.53934 22.54762 22.56563 22.64410 22.65917 22.75289 31.47296 31.50496 41.53225 41.54281 217.64292 217.81079 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 O O N N C C C C C C C C C C H H H H H H H H 0.004415 0.004422 -0.205289 -0.205290 -0.194179 -0.194170 0.314207 0.314206 0.091196 0.091187 -0.269577 -0.269575 -0.655628 -0.655640 -0.151877 -0.151924 0.282831 0.282838 0.293385 0.245268 0.245268 0.245278 0.245264 0.293386 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 O O N N C C C C C C C C C C 0.004415 0.004422 -0.205289 -0.205290 -0.194179 -0.194170 0.314207 0.314206 0.091196 0.091187 0.013253 0.013263 0.128292 0.128287 -0.151877 -0.151924 0.00000 -1.30308874e+00 2.00367570e-05 5.15819142e-04 2.53023039e+02 -6.20610255e-04 1.59386873e+02 1.48080234e-02 -4.32855858e-03 6.38654732e+01 -8.9193 -6.1867 -2.1068 -0.0032 -0.0020 0.0003 49.2436 59.8807 88.6935 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 49.1913 59.8464 88.6934 109.3701 166.2004 179.1552 185.1623 215.7751 238.6719 240.8203 288.8295 293.6251 329.0470 345.7475 381.2286 394.0538 394.2304 434.4016 463.9355 466.3162 486.5932 528.1359 606.9790 617.3610 631.2274 676.2502 698.5301 726.9706 757.6457 846.6133 860.7257 891.9683 901.8034 1006.0834 1035.9180 1072.9774 1119.2410 1119.4751 1136.6107 1152.6085 1238.4728 1258.9881 1285.4668 1300.3897 1336.3113 1394.5548 1396.2604 1423.4174 1427.0843 1480.5681 1482.2643 1495.5397 1496.3121 1496.4420 1573.5765 1585.7870 1612.2301 1616.0174 2993.5143 2993.9099 3081.8593 3081.9045 3132.0304 3132.1083 3191.4421 3193.3061 10.4306 5.9681 7.4785 4.4078 8.2463 28.3435 2.3628 2.1166 1.6013 1.3087 6.3314 9.8580 4.9607 5.8769 3.9770 5.7963 6.3319 6.2900 7.9434 3.7333 10.8528 7.4608 8.6813 9.2170 4.8208 7.3931 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