Gaussian 09 GINC-KIMIK2034 CBGUSER 000232976 EM64L-G09RevD.01 15-Dec-2017 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 337.9751999999998 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,19,20,7,8,17,18,9,10,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:28ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s3s13s15;s4s14s16;s5s7;s6s8;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19053.inp" -scrdir="/scratch/" chk=000232976.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 000232976 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 35 35 35 35 14 14 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 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 2 2 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 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 R27 R28 R29 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 19 20 9 10 17 18 6 19 20 9 11 19 10 12 20 13 14 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.7231 1.7232 1.7207 1.7207 1.392 1.309 1.309 1.4073 1.4103 1.4758 1.4073 1.4103 1.4758 1.3969 1.3969 1.395 1.0966 1.395 1.0966 1.3963 1.0922 1.3963 1.0922 1.3976 1.091 1.3976 1.091 1.1051 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 6 5 9 9 11 10 10 12 1 1 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 3 3 13 4 4 14 5 5 7 6 6 8 5 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 17 17 17 18 18 18 19 19 19 20 20 20 19 20 11 19 19 12 20 20 7 13 13 8 14 14 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 13 15 15 14 16 16 7 27 27 8 28 28 114.7895 114.7891 117.8189 121.2473 120.9338 117.8183 121.2485 120.9332 120.6581 117.2014 122.1405 120.6575 117.2008 122.1416 121.2211 119.1341 119.6448 121.2213 119.1342 119.6445 118.0423 120.9754 120.9823 118.0419 120.9762 120.9818 118.9343 120.5158 120.55 118.9347 120.5159 120.5495 118.925 119.2321 121.8429 118.9252 119.2326 121.8422 118.6429 124.4371 116.9199 118.644 124.4368 116.9192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 6 5 5 11 11 19 19 9 9 19 19 9 9 11 11 12 12 20 20 10 10 20 20 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 19 19 20 20 9 9 9 9 11 11 11 11 19 19 19 19 10 10 10 10 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 7 27 8 28 1 13 1 13 15 21 15 21 5 27 5 27 2 14 2 14 16 22 16 22 6 28 6 28 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 3 15 3 15 4 16 4 16 3 13 3 13 4 14 4 14 179.9556 -179.9705 -0.0242 179.9833 -0.0073 -179.9971 0.0005 0.0031 -179.9993 -0.0011 179.9973 179.9988 -0.0028 -179.9735 0.0761 0.0266 -179.9237 -179.9989 0.0013 0.0018 -179.998 -0.0016 179.9982 179.9977 -0.0025 -179.9766 0.0148 0.0241 -179.9845 179.9977 -0.002 0.0 -179.9997 179.9995 -0.0001 -0.0007 179.9997 0.001 179.9996 -179.9973 0.0013 0.0013 -179.9996 -179.9985 0.0005 -179.9999 -0.0001 -0.0003 179.9996 -179.9991 0.0004 0.0004 179.9999 179.9994 -0.0004 0.0008 -179.999 179.9988 -0.0007 -0.0002 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 11628 NPrTT= 57056 LenC2= 8563 LenP2D= 26343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.38D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01086 0.01086 0.01400 0.01695 0.01695 0.01703 0.01703 0.01993 0.01993 0.02050 0.02050 0.02064 0.02064 0.02103 0.02103 0.02128 0.02128 0.02133 0.02133 0.02134 0.02134 0.02140 0.02140 0.02896 0.02896 0.14320 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16026 0.16315 0.22000 0.22170 0.22372 0.22393 0.23502 0.24498 0.24614 0.24994 0.25000 0.25000 0.25000 0.25000 0.25000 0.25090 0.27110 0.28264 0.33126 0.33134 0.33243 0.33399 0.33507 0.34061 0.34077 0.34564 0.34574 0.34699 0.34710 0.35059 0.35817 0.41231 0.41310 0.41731 0.42401 0.44740 0.45078 0.45351 0.45865 0.45945 0.46143 0.46167 0.46335 0.49014 0.64620 0.64756 RFO step: Lambda=-1.17676324D-05. 1 2 3 0.00230418 0.00000197 0.00000000 0.00000115 0.00000035 0.00000035 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 R27 R28 R29 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 A43 A44 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 3.44933 3.44933 3.43175 3.43175 2.69960 2.49743 2.49743 2.68953 2.69913 2.76716 2.68953 2.69913 2.76716 2.65925 2.65925 2.65304 2.06794 2.65304 2.06794 2.66050 2.06494 2.66050 2.06494 2.66968 2.06598 2.66968 2.06598 2.08105 2.08105 1.94318 1.94318 2.04168 2.13570 2.10580 2.04168 2.13570 2.10580 2.10709 2.03777 2.13832 2.10709 2.03777 2.13832 2.12789 2.04510 2.11020 2.12789 2.04510 2.11020 2.06097 2.10856 2.11366 2.06097 2.10856 2.11366 2.06986 2.11177 2.10156 2.06986 2.11177 2.10156 2.07193 2.08360 2.12765 2.07193 2.08360 2.12765 2.10154 2.10525 2.07640 2.10153 2.10525 2.07640 -3.14159 -3.14135 -0.00018 3.14153 -0.00001 3.14159 -0.00002 0.00001 3.14158 0.00002 -3.14159 -3.14158 0.00000 3.14138 0.00020 -0.00020 -3.14139 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 -3.14156 -0.00003 0.00003 3.14156 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14158 0.00000 3.14159 0.00000 -0.00001 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 -0.00009 -0.00010 -0.00022 -0.00022 0.00092 0.00000 0.00000 -0.00081 0.00010 0.00051 -0.00081 0.00010 0.00051 0.00008 0.00008 0.00011 -0.00002 0.00011 -0.00002 -0.00005 -0.00020 -0.00005 -0.00020 -0.00041 -0.00009 -0.00041 -0.00009 -0.00005 -0.00005 0.00060 0.00060 -0.00012 -0.00016 0.00029 -0.00012 -0.00016 0.00029 -0.00044 -0.00004 0.00048 -0.00044 -0.00004 0.00048 -0.00008 0.00016 -0.00008 -0.00008 0.00016 -0.00008 -0.00048 0.00026 0.00022 -0.00048 0.00026 0.00022 -0.00007 0.00005 0.00001 -0.00007 0.00005 0.00001 -0.00005 -0.00023 0.00027 -0.00005 -0.00023 0.00027 -0.00006 0.00029 -0.00023 -0.00006 0.00029 -0.00023 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00122 0.00122 0.00100 0.00100 0.00083 0.00014 0.00014 -0.00016 0.00012 -0.00026 -0.00016 0.00012 -0.00026 -0.00021 -0.00021 -0.00009 0.00008 -0.00009 0.00008 -0.00025 -0.00015 -0.00025 -0.00015 -0.00027 -0.00012 -0.00027 -0.00012 -0.00006 -0.00006 -0.00057 -0.00057 -0.00035 0.00046 -0.00010 -0.00035 0.00046 -0.00010 -0.00020 -0.00055 0.00075 -0.00020 -0.00055 0.00075 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00009 -0.00089 0.00048 0.00041 -0.00089 0.00048 0.00041 -0.00026 0.00018 0.00008 -0.00026 0.00018 0.00008 -0.00037 -0.00038 0.00075 -0.00037 -0.00038 0.00075 -0.00034 0.00002 0.00032 -0.00034 0.00002 0.00032 0.00005 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 -0.00020 -0.00020 -0.00055 -0.00055 0.00188 -0.00002 -0.00002 -0.00173 0.00029 0.00167 -0.00173 0.00029 0.00167 0.00040 0.00040 0.00038 -0.00013 0.00038 -0.00013 0.00013 -0.00057 0.00013 -0.00057 -0.00070 -0.00020 -0.00070 -0.00020 -0.00018 -0.00018 0.00257 0.00257 -0.00043 -0.00075 0.00119 -0.00043 -0.00075 0.00119 -0.00170 0.00002 0.00168 -0.00170 0.00002 0.00168 -0.00031 0.00092 -0.00061 -0.00031 0.00092 -0.00061 -0.00176 0.00100 0.00076 -0.00176 0.00100 0.00076 -0.00008 0.00017 -0.00010 -0.00008 0.00017 -0.00010 -0.00007 -0.00083 0.00090 -0.00007 -0.00083 0.00090 -0.00002 0.00163 -0.00161 -0.00002 0.00163 -0.00161 -0.00003 -0.00070 0.00042 0.00020 0.00001 0.00002 0.00005 0.00000 0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00060 -0.00050 0.00058 -0.00053 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00010 0.00008 -0.00011 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00101 0.00101 0.00045 0.00045 0.00271 0.00012 0.00012 -0.00189 0.00041 0.00141 -0.00189 0.00041 0.00141 0.00019 0.00019 0.00029 -0.00005 0.00029 -0.00005 -0.00012 -0.00072 -0.00012 -0.00072 -0.00097 -0.00032 -0.00097 -0.00032 -0.00024 -0.00024 0.00201 0.00201 -0.00079 -0.00030 0.00109 -0.00079 -0.00030 0.00109 -0.00190 -0.00053 0.00243 -0.00190 -0.00053 0.00243 -0.00031 0.00083 -0.00052 -0.00031 0.00083 -0.00052 -0.00265 0.00147 0.00117 -0.00265 0.00147 0.00117 -0.00033 0.00035 -0.00002 -0.00033 0.00035 -0.00002 -0.00044 -0.00121 0.00165 -0.00044 -0.00121 0.00165 -0.00036 0.00165 -0.00129 -0.00036 0.00165 -0.00129 0.00002 -0.00067 0.00039 0.00019 0.00001 0.00002 0.00005 -0.00001 0.00003 -0.00005 -0.00001 -0.00002 0.00001 0.00054 -0.00050 0.00051 -0.00053 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00011 0.00006 -0.00011 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 3.45034 3.45035 3.43221 3.43221 2.70231 2.49755 2.49755 2.68764 2.69955 2.76857 2.68764 2.69955 2.76857 2.65944 2.65944 2.65333 2.06789 2.65333 2.06789 2.66037 2.06422 2.66037 2.06422 2.66871 2.06566 2.66871 2.06566 2.08080 2.08080 1.94519 1.94519 2.04090 2.13541 2.10688 2.04090 2.13541 2.10688 2.10519 2.03724 2.14075 2.10519 2.03724 2.14075 2.12757 2.04593 2.10968 2.12757 2.04593 2.10968 2.05832 2.11003 2.11483 2.05832 2.11003 2.11483 2.06952 2.11212 2.10154 2.06952 2.11212 2.10154 2.07149 2.08239 2.12930 2.07149 2.08239 2.12930 2.10118 2.10690 2.07511 2.10118 2.10690 2.07511 -3.14157 3.14116 0.00021 -3.14147 0.00001 -3.14158 0.00003 0.00000 -3.14158 -0.00003 3.14159 3.14158 0.00001 -3.14127 -0.00031 0.00031 3.14127 3.14159 0.00000 -0.00001 3.14158 0.00000 3.14159 -3.14158 0.00000 3.14152 0.00004 -0.00008 -3.14156 3.14159 0.00000 -0.00002 3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000921 0.000219 0.007312 0.002304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134404e-05 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 R27 R28 R29 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 19 20 9 10 17 18 6 19 20 9 11 19 10 12 20 13 14 15 21 16 22 17 23 18 24 17 25 18 26 27 28 1.8253 1.8253 1.816 1.816 1.4286 1.3216 1.3216 1.4232 1.4283 1.4643 1.4232 1.4283 1.4643 1.4072 1.4072 1.4039 1.0943 1.4039 1.0943 1.4079 1.0927 1.4079 1.0927 1.4127 1.0933 1.4127 1.0933 1.1012 1.1012 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 5 9 9 11 10 10 12 1 1 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 3 3 13 4 4 14 5 5 7 6 6 8 5 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 17 17 17 18 18 18 19 19 19 20 20 20 19 20 11 19 19 12 20 20 7 13 13 8 14 14 15 21 21 16 22 22 17 23 23 18 24 24 17 25 25 18 26 26 13 15 15 14 16 16 7 27 27 8 28 28 111.336 111.336 116.9799 122.3668 120.6533 116.9799 122.3668 120.6533 120.7273 116.7559 122.5168 120.7273 116.7559 122.5169 121.9189 117.1758 120.9053 121.9189 117.1758 120.9053 118.0848 120.8115 121.1037 118.0848 120.8115 121.1038 118.594 120.9956 120.4104 118.594 120.9956 120.4104 118.7128 119.3817 121.9056 118.7128 119.3817 121.9056 120.4091 120.6221 118.9688 120.4091 120.6222 118.9688 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002 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 19 6 6 5 5 11 11 19 19 9 9 19 19 9 9 11 11 12 12 20 20 10 10 20 20 10 10 12 12 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 19 19 20 20 9 9 9 9 11 11 11 11 19 19 19 19 10 10 10 10 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 20 7 27 8 28 1 13 1 13 15 21 15 21 5 27 5 27 2 14 2 14 16 22 16 22 6 28 6 28 17 23 17 23 18 24 18 24 17 25 17 25 18 26 18 26 3 15 3 15 4 16 4 16 3 13 3 13 4 14 4 -180.0 180.0137 -0.0101 -180.0038 -0.0004 -180.0004 -0.0013 0.0003 -180.0006 0.0012 180.0004 180.0006 -0.0003 -180.0122 0.0112 -0.0115 180.0119 179.9999 0.0 -0.0002 179.9998 0.0001 180.0004 -179.9997 0.0006 180.0019 -0.0015 0.0017 -180.0016 179.9999 0.0 0.0008 180.0009 -180.0 0.0 0.0 -180.0 -0.0006 -180.0001 180.0002 0.0007 -0.0002 180.0001 -180.0005 -0.0002 -180.0003 -0.0002 -0.0004 179.9997 179.9999 0.0 -0.0001 -180.0001 180.0002 0.0001 -0.0003 -180.0004 180.0002 0.0001 -0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 337.9751999999998 AuxInfo=1/0/N:11,12,15,16,13,14,19,20,7,8,17,18,9,10,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:28ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s3s13s15;s4s14s16;s5s7;s6s8;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.383125 0.000000 5.347842 11.182585 0.000000 11.182661 5.347852 14.807363 0.000000 4.368118 5.090177 6.725656 8.084766 0.000000 5.090173 4.368137 8.084744 6.725683 1.392048 0.000000 2.724478 7.394699 4.523015 10.356380 2.396526 3.648089 0.000000 7.394731 2.724479 10.356355 4.523026 3.648099 2.396545 6.013829 0.000000 1.723137 8.750389 3.978255 11.371901 3.682258 4.788211 1.407307 7.184695 0.000000 8.750412 1.723151 11.371861 3.978255 4.788221 3.682277 7.184685 1.407302 8.428192 0.000000 4.014822 7.262499 3.987040 10.889170 2.828868 4.219941 1.410338 6.398084 2.412898 7.384884 0.000000 7.262560 4.014816 10.889173 3.987048 4.219953 2.828881 6.398104 1.410333 7.384917 2.412881 7.048629 0.000000 2.668539 9.809662 2.689715 12.717087 4.850490 6.063903 2.454275 8.449205 1.396888 9.638219 2.809364 8.733772 0.000000 9.809705 2.668539 12.717053 2.689726 6.063917 4.850513 8.449205 2.454279 9.638232 1.396883 8.733744 2.809365 10.893068 0.000000 4.513313 8.487921 2.694971 12.278432 4.223789 5.614466 2.444357 7.778295 2.790689 8.724841 1.395049 8.443298 2.441673 10.087677 0.000000 8.487991 4.513311 12.278438 2.694978 5.614480 4.223804 7.778318 2.444356 8.724878 2.790673 8.443298 1.395050 10.087711 2.441675 9.838075 0.000000 3.964333 9.667806 1.720731 13.108382 5.038915 6.382751 2.802285 8.682834 2.394731 9.743906 2.405379 9.176999 1.396264 11.069831 1.397558 10.564200 0.000000 9.667873 3.964343 13.108379 1.720730 6.382774 5.038943 8.682856 2.802296 9.743941 2.394729 9.176996 2.405386 11.069859 1.396274 10.564194 1.397560 11.415915 0.000000 3.059452 6.370645 5.998782 8.920075 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8.240568 6.871389 1.428565 0.000000 2.830564 7.440555 4.651375 10.521060 2.418660 3.660045 0.000000 7.440555 2.830565 10.521060 4.651375 3.660045 2.418659 6.037457 0.000000 1.825307 8.813822 4.085697 11.544537 3.723780 4.797976 1.423236 7.215715 0.000000 8.813822 1.825308 11.544537 4.085696 4.797976 3.723779 7.215716 1.423236 8.469558 0.000000 4.135189 7.319460 4.096243 11.083732 2.862864 4.283713 1.428319 6.458416 2.431090 7.448643 0.000000 7.319460 4.135190 11.083733 4.096243 4.283713 2.862864 6.458416 1.428319 7.448644 2.431090 7.145038 0.000000 2.761289 9.881832 2.781468 12.903209 4.900233 6.093844 2.481743 8.496659 1.407215 9.696044 2.828993 8.811890 0.000000 9.881832 2.761290 12.903209 2.781468 6.093844 4.900233 8.496659 2.481744 9.696044 1.407215 8.811890 2.828993 10.966022 0.000000 4.641835 8.551025 2.794838 12.482371 4.266752 5.686246 2.476193 7.849336 2.817335 8.800426 1.403926 8.548271 2.465832 10.176672 0.000000 8.551026 4.641835 12.482371 2.794838 5.686246 4.266752 7.849336 2.476193 8.800426 2.817334 8.548271 1.403926 10.176672 2.465832 9.951699 0.000000 4.075590 9.741252 1.816006 13.310094 5.089875 6.439526 2.835377 8.748715 2.414074 9.817988 2.421840 9.274395 1.407874 11.157896 1.412733 10.671283 0.000000 9.741252 4.075591 13.310094 1.816005 6.439526 5.089875 8.748715 2.835378 9.817988 2.414073 9.274395 2.421840 11.157896 1.407873 10.671283 1.412733 11.519890 0.000000 3.157313 6.408375 6.115628 9.087851 1.321585 2.271829 1.464317 4.687069 2.530056 5.945832 2.513364 5.009609 3.828294 7.166476 3.810383 6.394258 4.299623 7.331751 0.000000 6.408376 3.157313 9.087851 6.115628 2.271829 1.321585 4.687070 1.464317 5.945832 2.530056 5.009609 2.513365 7.166477 3.828294 6.394258 3.810383 7.331751 4.299623 3.431442 0.000000 4.989275 6.372628 4.973169 10.474965 2.494746 3.892480 2.159940 5.823647 3.413260 6.676160 1.094308 6.684537 3.923012 8.067934 2.178692 8.070082 3.424970 8.658999 2.689952 4.359623 0.000000 6.372629 4.989276 10.474966 4.973169 3.892480 2.494746 5.823647 2.159940 6.676161 3.413260 6.684537 1.094308 8.067934 3.923012 8.070082 2.178692 8.659000 3.424970 4.359623 2.689953 6.380401 0.000000 2.873087 10.907173 2.919704 13.698556 5.866072 6.977260 3.469491 9.394713 2.179346 10.639065 3.921713 9.603047 1.092720 11.874567 3.457017 10.937996 2.183025 11.985862 4.708092 8.111339 5.015712 8.790333 0.000000 10.907173 2.873087 13.698555 2.919704 6.977260 5.866071 9.394713 3.469491 10.639065 2.179346 9.603046 3.921713 11.874567 1.092720 10.937995 3.457016 11.985861 2.183026 8.111339 4.708091 8.790332 5.015712 12.811912 0.000000 5.734804 8.708138 2.927820 13.003905 4.924730 6.351267 3.468470 8.352623 3.910558 9.173080 2.178780 9.184218 3.452032 10.572675 1.093272 10.577999 2.180523 11.187958 4.691011 6.888611 2.528991 8.805119 4.355185 11.255046 0.000000 8.708138 5.734805 13.003906 2.927820 6.351266 4.924730 8.352623 3.468470 9.173080 3.910557 9.184217 2.178780 10.572675 3.452032 10.577999 1.093272 11.187958 2.180523 6.888611 4.691011 8.805119 2.528991 11.255047 4.355185 11.275739 0.000000 2.687409 6.875000 6.725545 8.843578 2.107603 2.432630 2.217881 4.758753 2.769897 6.126472 3.498037 4.756974 4.173847 7.214229 4.689913 6.071422 4.934824 7.165245 1.101242 3.743521 3.783973 3.921172 4.869756 8.227838 5.647083 6.404755 0.000000 6.875000 2.687408 8.843578 6.725544 2.432630 2.107603 4.758754 2.217881 6.126472 2.769897 4.756975 3.498037 7.214230 4.173847 6.071422 4.689912 7.165245 4.934823 3.743521 1.101242 3.921172 3.783973 8.227838 4.869755 6.404755 5.647083 4.321870 0.000000 0.5697116 0.0630872 0.0567977 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 11628 NPrTT= 57056 LenC2= 8503 LenP2D= 26087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.11D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2486.44506140045 -2486.50323069496 -0.058169294506 -2486.72404462784 -0.220813932881 -2486.71787757899 0.006167048849 -2486.75129200962 -0.033414430626 -2486.76186260534 -0.010570595727 -2486.76201723414 -0.000154628801 -2486.76205758715 -0.000040353005 -2486.76203599778 0.000021589371 -2486.76203486514 0.000001132636 -2486.76203657473 -0.000001709590 -2486.76203663407 -0.000000059335 -2486.76203669639 -0.000000062322 -2486.76203669830 -0.000000001912 -2486.76203669845 -0.000000000146 -2486.76203669848 -0.000000000031 -2486.76203670 16 2.479589952916e+03 -9.347293442406e+03 2.645454064563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604220. IVT= 206094 IEndB= 206094 NGot= 939524096 MDV= 462638877 LenX= 462638877 LenY= 462576932 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60621682e-05 -3.47027755e-05 -9.08411004e-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 25 26 27 28 17 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008279513 -0.046955278 0.000011178 -0.008279378 0.046949320 0.000006469 -0.043544705 0.012704382 -0.000008925 0.043544259 -0.012703684 -0.000004567 -0.003829111 0.018929140 0.000012526 0.003832948 -0.018927676 0.000007292 0.018359699 -0.003262926 0.000029680 -0.018365658 0.003259036 -0.000007856 -0.009454223 0.025729981 -0.000009747 0.009451645 -0.025715181 -0.000009097 0.003316722 0.012889413 0.000003941 -0.003320409 -0.012899259 -0.000001607 -0.003139870 -0.003504586 -0.000002306 0.003146030 0.003494683 0.000001643 0.005592901 0.009015172 0.000001738 -0.005590025 -0.009013704 0.000002544 0.021112840 -0.008396966 0.000004466 -0.021118264 0.008403189 0.000001990 -0.013450019 -0.003954824 -0.000079104 0.013450761 0.003963866 0.000012203 0.000718279 -0.003762811 -0.000001331 -0.000712957 0.003767839 -0.000000796 -0.000161081 -0.000425578 0.000000353 0.000159240 0.000425447 0.000000464 -0.001126082 0.001503974 -0.000001431 0.001125941 -0.001505754 -0.000000422 0.005523657 0.003244912 0.000029766 -0.005522652 -0.003252126 0.000000934 0.046955278 0.012805143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2486.78271999279 -2486.78282368181 -0.000103689026 -2486.78280433830 0.000019343513 -2486.78284026208 -0.000035923784 -2486.78284117360 -0.000000911519 -2486.78284130680 -0.000000133197 -2486.78284132013 -0.000000013333 -2486.78284132074 -0.000000000604 -2486.78284132103 -0.000000000298 -2486.78284132103 0.000000000004 -2486.78284132 10 2.478485059280e+03 -9.283959381884e+03 2.614391601055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604220. IVT= 206094 IEndB= 206094 NGot= 939524096 MDV= 462638877 LenX= 462638877 LenY= 462576932 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725699 -100.725699 -100.723357 -100.723357 -14.040662 -14.040642 -9.997027 -9.997025 -9.994751 -9.994750 -9.959544 -9.959539 -9.955150 -9.955149 -9.948351 -9.948351 -9.942147 -9.942146 -9.940690 -9.940687 -9.204660 -9.204658 -9.202320 -9.202319 -7.030478 -7.030478 -7.028172 -7.028172 -7.016682 -7.016682 -7.016286 -7.016285 -7.014429 -7.014429 -7.013823 -7.013823 -0.928898 -0.847684 -0.844730 -0.814202 -0.810592 -0.798905 -0.772801 -0.765421 -0.716932 -0.704365 -0.699422 -0.689314 -0.613648 -0.593856 -0.584203 -0.568285 -0.543023 -0.524162 -0.487215 -0.484889 -0.471562 -0.452267 -0.434439 -0.433342 -0.430718 -0.419347 -0.411330 -0.411294 -0.396795 -0.395918 -0.388732 -0.368092 -0.363067 -0.352648 -0.352163 -0.348041 -0.336775 -0.330607 -0.310924 -0.306310 -0.297384 -0.292236 -0.289260 -0.286413 -0.283805 -0.277988 -0.253392 -0.250621 -0.246719 -0.218205 -0.205678 -0.127659 -0.086966 -0.071622 -0.070455 -0.051958 -0.051443 -0.027704 -0.014529 -0.012268 -0.012105 0.078286 0.078541 0.082134 0.104519 0.106869 0.123508 0.126068 0.129881 0.130601 0.138932 0.145120 0.165570 0.168334 0.173146 0.189013 0.194718 0.227909 0.232538 0.238310 0.246143 0.247457 0.266104 0.270645 0.272784 0.283197 0.293170 0.294198 0.298199 0.308591 0.309799 0.309825 0.327274 0.329358 0.338762 0.338862 0.352569 0.353441 0.360596 0.361830 0.369089 0.369616 0.371344 0.377793 0.385137 0.386139 0.388641 0.400029 0.405850 0.405990 0.409203 0.411440 0.429671 0.454143 0.465247 0.473198 0.490457 0.492496 0.496423 0.501929 0.513938 0.535162 0.543614 0.552743 0.586141 0.587162 0.593790 0.595038 0.600779 0.612929 0.619978 0.623667 0.631776 0.654084 0.665054 0.668224 0.682498 0.685079 0.689669 0.691588 0.697340 0.725746 0.734199 0.742208 0.749100 0.768411 0.804442 0.815673 0.854875 0.864532 0.914070 0.918638 0.921933 0.940096 0.956246 0.965311 0.968548 0.973589 1.008723 1.010820 1.036597 1.047550 1.090226 1.102503 1.153390 1.154781 1.198326 1.207307 1.225790 1.237471 1.264137 1.291173 1.392892 1.416032 1.449058 1.553882 5.850867 5.851412 5.861355 5.861813 5.882445 5.882927 5.888129 5.888490 5.893593 5.894123 5.911345 5.914967 8.752365 8.763781 8.837474 8.839055 22.226796 22.235345 22.473942 22.474006 22.543374 22.543374 22.551314 22.570631 22.637521 22.641336 22.666831 22.675932 22.746111 22.746879 31.466973 31.532376 217.646827 217.659780 217.747847 217.749708 137.016856 137.016859 137.016875 137.016877 22.047322 22.045146 15.955677 15.955881 15.956607 15.956671 15.952840 15.953408 15.953857 15.954040 15.953782 15.953872 15.954494 15.954607 15.954232 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97480 1.00999 1.09084 0.93060 1.80274 1.78219 1.80241 0.22709 0.22890 0.22772 0.92531 0.66181 0.91475 0.94522 0.57135 0.97029 0.74384 1.22401 0.97480 1.00999 1.09084 0.93060 1.80274 1.78219 1.80241 0.22709 0.22890 0.22772 0.92531 0.66181 0.91475 0.94522 0.57135 0.97029 0.74384 1.22401 0.97472 1.01020 1.09112 0.92777 1.78318 1.80191 1.80228 0.22872 0.22719 0.22780 0.67557 0.91465 0.91235 0.58096 0.93147 0.97086 0.74384 1.22401 0.97472 1.01020 1.09112 0.92777 1.78318 1.80191 1.80228 0.22872 0.22719 0.22780 0.67557 0.91466 0.91235 0.58096 0.93147 0.97086 1.15998 0.83003 0.90419 0.82610 0.86279 1.14020 0.83916 -0.01349 0.24567 0.29168 1.15998 0.83003 0.90419 0.82610 0.86279 1.14020 0.83916 -0.01349 0.24567 0.29168 1.17433 0.81393 0.75635 0.40666 0.90887 0.90774 0.80020 -0.15028 -0.35485 0.21477 1.17433 0.81393 0.75635 0.40666 0.90887 0.90774 0.80020 -0.15028 -0.35485 0.21477 1.17451 0.81384 0.74462 0.72883 0.94594 0.75881 0.82121 0.08175 -0.05325 0.25804 1.17451 0.81384 0.74462 0.72883 0.94594 0.75881 0.82121 0.08175 -0.05325 0.25804 1.17440 0.81399 0.75790 0.56139 0.94413 0.92406 0.73499 0.10622 0.10576 0.21513 1.17440 0.81399 0.75790 0.56139 0.94413 0.92406 0.73499 0.10622 0.10576 0.21513 1.17435 0.81406 0.75209 0.51248 0.92168 0.91967 0.78823 0.06648 0.04581 0.21458 1.17435 0.81406 0.75209 0.51248 0.92168 0.91967 0.78823 0.06648 0.04581 0.21458 1.17437 0.81409 0.75278 0.52389 0.90558 0.94388 0.77203 -0.03626 0.13744 0.22922 1.17437 0.81409 0.75278 0.52389 0.90558 0.94388 0.77203 -0.03626 0.13744 0.22922 1.17452 0.81398 0.75509 0.63409 0.77494 0.93782 0.81455 -0.04112 -0.02178 0.24908 1.17452 0.81398 0.75509 0.63409 0.77494 0.93782 0.81455 -0.04112 -0.02178 0.24908 1.17444 0.81399 0.77624 0.51320 0.90199 0.95089 0.72180 0.07203 0.21559 0.20689 1.17444 0.81399 0.77624 0.51320 0.90199 0.95089 0.72180 0.07203 0.21559 0.20689 0.50815 0.20456 0.50815 0.20456 0.50631 0.20882 0.50631 0.20882 0.51004 0.22612 0.51004 0.22612 0.50598 0.22657 0.50598 0.22657 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 25 26 27 28 Cl Cl Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H -0.033871 -0.033872 -0.028598 -0.028598 -0.086311 -0.086311 0.522275 0.522275 -0.274280 -0.274279 -0.337964 -0.337964 -0.209430 -0.209430 -0.217017 -0.217017 -0.091173 -0.091173 -0.347077 -0.347077 0.287284 0.287284 0.284868 0.284869 0.263847 0.263847 0.267447 0.267447 0.00000 2.79323325e-07 -1.76533195e-06 -2.39608913e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0001 0.0001 -146.9897 -136.6041 -146.7330 -2.0452 -0.0001 0.0003 -3.5474 6.8382 -3.2908 -2.0452 -0.0001 0.0003 0.1167 -0.0732 0.0422 0.0354 -0.0253 0.0148 0.0388 -0.0262 0.0134 -0.0034 -19976.1849 -2102.9066 -157.6321 189.4584 -0.0679 -247.7625 0.0252 -0.0655 0.0250 -3433.4985 -3343.3040 -404.1343 0.0169 -0.0185 -35.7260 0 -2486.7828413 3.681E-9 3.657E-4 -2.6374216,5.0840137,-2.4465922,-1.5205418,-0.0000749,0.0002224 C01 [X(C14H8Cl4N2)] 0.0000003 -0.0000018 -0.000024 @ 0.000094711 0.000114618 0.000000088 -0.000094631 -0.000114973 -0.000000017 0.000223654 -0.000012175 0.000000153 -0.000223540 0.000012135 0.000000037 -0.000954708 -0.000099480 0.000005944 0.000954527 0.000099492 0.000003893 -0.000762187 -0.000638306 0.000008920 0.000762453 0.000638423 -0.000002908 0.000487971 0.001102998 0.000002977 -0.000488096 -0.001102725 -0.000000183 0.000105929 -0.000069297 0.000002799 -0.000105898 0.000069504 -0.000000381 -0.000711677 -0.000626099 -0.000001020 0.000711560 0.000626266 0.000000230 -0.000541691 0.000023094 -0.000001454 0.000541598 -0.000023216 -0.000000304 0.000603182 0.000180250 0.000000317 -0.000603180 -0.000180345 0.000000129 0.000651154 -0.000146325 -0.000034564 -0.000651090 0.000146065 0.000004695 -0.000097987 0.000071578 -0.000000462 0.000097924 -0.000071654 0.000000411 0.000132326 0.000151240 -0.000000382 -0.000132288 -0.000151241 -0.000000010 0.000002392 -0.000089502 0.000000165 -0.000002361 0.000089541 0.000000038 -0.000255082 -0.000008439 0.000011505 0.000255036 0.000008570 -0.000000617 337.9751999999998 AuxInfo=1/0/N:11,12,15,16,13,14,19,20,7,8,17,18,9,10,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:28ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s3s13s15;s4s14s16;s5s7;s6s8;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000232976 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H8Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.9751999999998 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,19,20,7,8,17,18,9,10,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:28ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s3s13s15;s4s14s16;s5s7;s6s8;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26069.inp" -scrdir="/scratch/" chk=000232976-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 000232976 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 35 35 35 35 14 14 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 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 2 2 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 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| 0.001092 0.000364 0.007352 0.002802 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.248955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.2998521319 248 560 248 87 87 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 28 28 28 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 0 0 0 0 337.9751999999998 AuxInfo=1/0/N:11,12,15,16,13,14,19,20,7,8,17,18,9,10,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:28ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s3s13s15;s4s14s16;s5s7;s6s8;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.502473 0.000000 5.524931 11.345756 0.000000 11.345756 5.524931 15.106459 0.000000 4.476533 5.111707 6.871390 8.240567 0.000000 5.111708 4.476533 8.240569 6.871389 1.428565 0.000000 2.830563 7.440555 4.651375 10.521060 2.418660 3.660046 0.000000 7.440554 2.830565 10.521060 4.651375 3.660045 2.418659 6.037457 0.000000 1.825307 8.813822 4.085698 11.544537 3.723780 4.797977 1.423236 7.215715 0.000000 8.813821 1.825309 11.544537 4.085696 4.797975 3.723778 7.215715 1.423236 8.469558 0.000000 4.135189 7.319460 4.096243 11.083733 2.862864 4.283714 1.428320 6.458416 2.431091 7.448643 0.000000 7.319460 4.135190 11.083733 4.096243 4.283713 2.862863 6.458416 1.428319 7.448643 2.431090 7.145038 0.000000 2.761289 9.881832 2.781468 12.903209 4.900233 6.093845 2.481743 8.496659 1.407214 9.696044 2.828992 8.811890 0.000000 9.881832 2.761290 12.903210 2.781467 6.093845 4.900233 8.496660 2.481744 9.696045 1.407215 8.811891 2.828993 10.966023 0.000000 4.641834 8.551025 2.794838 12.482371 4.266751 5.686246 2.476193 7.849336 2.817335 8.800425 1.403925 8.548271 2.465832 10.176672 0.000000 8.551026 4.641835 12.482372 2.794838 5.686246 4.266751 7.849336 2.476193 8.800426 2.817334 8.548272 1.403926 10.176672 2.465832 9.951700 0.000000 4.075591 9.741252 1.816006 13.310094 5.089876 6.439527 2.835378 8.748715 2.414074 9.817988 2.421840 9.274396 1.407874 11.157897 1.412733 10.671284 0.000000 9.741252 4.075591 13.310094 1.816006 6.439526 5.089875 8.748715 2.835377 9.817988 2.414073 9.274395 2.421841 11.157896 1.407873 10.671282 1.412733 11.519890 0.000000 3.157312 6.408376 6.115629 9.087851 1.321586 2.271830 1.464317 4.687069 2.530056 5.945832 2.513365 5.009609 3.828294 7.166477 3.810383 6.394259 4.299623 7.331751 0.000000 6.408375 3.157313 9.087851 6.115628 2.271829 1.321585 4.687069 1.464317 5.945832 2.530056 5.009609 2.513365 7.166476 3.828295 6.394258 3.810384 7.331751 4.299623 3.431442 0.000000 4.989275 6.372628 4.973170 10.474965 2.494746 3.892480 2.159941 5.823646 3.413261 6.676160 1.094309 6.684537 3.923012 8.067934 2.178693 8.070082 3.424971 8.658999 2.689953 4.359622 0.000000 6.372629 4.989276 10.474966 4.973169 3.892480 2.494746 5.823647 2.159940 6.676161 3.413260 6.684537 1.094308 8.067934 3.923012 8.070082 2.178693 8.659000 3.424970 4.359623 2.689953 6.380401 0.000000 2.873087 10.907173 2.919704 13.698556 5.866071 6.977261 3.469490 9.394713 2.179346 10.639065 3.921713 9.603047 1.092720 11.874567 3.457016 10.937996 2.183025 11.985862 4.708092 8.111339 5.015713 8.790332 0.000000 10.907173 2.873087 13.698556 2.919704 6.977260 5.866071 9.394713 3.469491 10.639065 2.179346 9.603047 3.921713 11.874566 1.092720 10.937995 3.457017 11.985862 2.183025 8.111339 4.708092 8.790331 5.015713 12.811912 0.000000 5.734804 8.708137 2.927820 13.003905 4.924729 6.351267 3.468470 8.352623 3.910558 9.173079 2.178780 9.184217 3.452031 10.572675 1.093272 10.577999 2.180523 11.187957 4.691011 6.888610 2.528991 8.805118 4.355184 11.255046 0.000000 8.708138 5.734805 13.003906 2.927820 6.351267 4.924729 8.352623 3.468470 9.173080 3.910557 9.184218 2.178780 10.572675 3.452031 10.577999 1.093272 11.187959 2.180523 6.888611 4.691011 8.805118 2.528991 11.255047 4.355185 11.275739 0.000000 2.687408 6.875000 6.725546 8.843578 2.107603 2.432630 2.217881 4.758752 2.769897 6.126471 3.498037 4.756974 4.173847 7.214229 4.689912 6.071422 4.934824 7.165244 1.101241 3.743520 3.783973 3.921172 4.869756 8.227838 5.647083 6.404755 0.000000 6.875000 2.687408 8.843579 6.725544 2.432630 2.107603 4.758754 2.217881 6.126472 2.769896 4.756975 3.498037 7.214229 4.173847 6.071422 4.689912 7.165245 4.934823 3.743521 1.101241 3.921172 3.783973 8.227838 4.869755 6.404755 5.647083 4.321870 0.000000 C14H8Cl4N2 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 0 0 0 0 337.9751999999998 AuxInfo=1/0/N:11,12,15,16,13,14,19,20,7,8,17,18,9,10,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2/rA:28ClClClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s3s13s15;s4s14s16;s5s7;s6s8;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5697116 0.0630872 0.0567977 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= 11628 NPrTT= 57056 LenC2= 8503 LenP2D= 26087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.11D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2486.50387838189 -2486.54000665515 -0.036128273266 -2486.74114014157 -0.201133486420 -2486.73723698495 0.003903156621 -2486.76855103350 -0.031314048552 -2486.78263782260 -0.014086789094 -2486.78276352522 -0.000125702625 -2486.78282647176 -0.000062946534 -2486.78282787665 -0.000001404891 -2486.78282912694 -0.000001250291 -2486.78282886531 0.000000261629 -2486.78282887906 -0.000000013753 -2486.78282956204 -0.000000682974 -2486.78282958016 -0.000000018117 -2486.78282958213 -0.000000001975 -2486.78282958226 -0.000000000134 -2486.78282958234 -0.000000000075 -2486.78282958 17 2.478485226702e+03 -9.283959723279e+03 2.614391814863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604620. IVT= 206494 IEndB= 206494 NGot= 939524096 MDV= 462638477 LenX= 462638477 LenY= 462576532 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= 30876 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484406898. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.61D-14 1.15D-09 XBig12= 2.02D+03 4.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.61D-14 1.15D-09 XBig12= 2.98D+02 4.03D+00. 84 vectors produced by pass 2 Test12= 1.61D-14 1.15D-09 XBig12= 1.83D+00 1.85D-01. 84 vectors produced by pass 3 Test12= 1.61D-14 1.15D-09 XBig12= 3.23D-03 6.48D-03. 81 vectors produced by pass 4 Test12= 1.61D-14 1.15D-09 XBig12= 9.25D-07 1.21D-04. 24 vectors produced by pass 5 Test12= 1.61D-14 1.15D-09 XBig12= 1.48D-10 1.08D-06. 2 vectors produced by pass 6 Test12= 1.61D-14 1.15D-09 XBig12= 3.11D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 545.944 -17.089 219.671 0.004 -0.003 72.219 974.794 -2.488 462.239 0.003 -0.008 105.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1798.900S 2017-12-15T02:00:37.000+01:00 -100.72570 -100.72570 -100.72335 -100.72335 -14.04066 -14.04064 -9.99703 -9.99702 -9.99475 -9.99475 -9.95954 -9.95954 -9.95515 -9.95515 -9.94835 -9.94835 -9.94214 -9.94214 -9.94069 -9.94069 -9.20466 -9.20466 -9.20232 -9.20232 -7.03048 -7.03048 -7.02817 -7.02817 -7.01668 -7.01668 -7.01628 -7.01628 -7.01442 -7.01442 -7.01382 -7.01382 -0.92890 -0.84768 -0.84473 -0.81420 -0.81059 -0.79890 -0.77280 -0.76542 -0.71693 -0.70436 -0.69942 -0.68931 -0.61365 -0.59386 -0.58420 -0.56828 -0.54302 -0.52416 -0.48721 -0.48489 -0.47156 -0.45227 -0.43444 -0.43334 -0.43072 -0.41935 -0.41133 -0.41129 -0.39679 -0.39592 -0.38873 -0.36809 -0.36307 -0.35265 -0.35216 -0.34804 -0.33677 -0.33061 -0.31092 -0.30631 -0.29738 -0.29223 -0.28926 -0.28641 -0.28380 -0.27799 -0.25339 -0.25062 -0.24672 -0.21820 -0.20568 -0.12766 -0.08697 -0.07162 -0.07045 -0.05195 -0.05144 -0.02770 -0.01453 -0.01227 -0.01211 0.07829 0.07854 0.08214 0.10452 0.10687 0.12351 0.12607 0.12988 0.13060 0.13893 0.14512 0.16557 0.16834 0.17315 0.18901 0.19472 0.22791 0.23254 0.23832 0.24615 0.24746 0.26610 0.27064 0.27279 0.28320 0.29317 0.29420 0.29820 0.30859 0.30980 0.30983 0.32728 0.32937 0.33877 0.33887 0.35257 0.35344 0.36060 0.36183 0.36909 0.36962 0.37135 0.37780 0.38514 0.38616 0.38865 0.40003 0.40585 0.40599 0.40920 0.41145 0.42968 0.45415 0.46525 0.47320 0.49046 0.49250 0.49642 0.50193 0.51394 0.53517 0.54362 0.55275 0.58614 0.58716 0.59379 0.59504 0.60077 0.61293 0.61998 0.62367 0.63178 0.65408 0.66506 0.66823 0.68250 0.68508 0.68967 0.69159 0.69734 0.72574 0.73421 0.74221 0.74911 0.76841 0.80445 0.81568 0.85488 0.86453 0.91407 0.91864 0.92193 0.94010 0.95625 0.96531 0.96855 0.97359 1.00873 1.01082 1.03660 1.04755 1.09022 1.10250 1.15338 1.15477 1.19832 1.20731 1.22579 1.23747 1.26414 1.29118 1.39289 1.41603 1.44906 1.55388 5.85087 5.85142 5.86136 5.86182 5.88244 5.88292 5.88814 5.88850 5.89360 5.89413 5.91134 5.91497 8.75237 8.76379 8.83748 8.83906 22.22680 22.23535 22.47394 22.47401 22.54338 22.54338 22.55132 22.57063 22.63752 22.64134 22.66683 22.67593 22.74611 22.74688 31.46697 31.53238 217.64683 217.65978 217.74785 217.74971 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 25 26 27 28 Cl Cl Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H -0.033882 -0.033883 -0.028585 -0.028586 -0.086319 -0.086319 0.522291 0.522291 -0.274253 -0.274253 -0.337974 -0.337975 -0.209440 -0.209441 -0.217024 -0.217025 -0.091186 -0.091185 -0.347077 -0.347077 0.287287 0.287287 0.284867 0.284868 0.263846 0.263846 0.267451 0.267451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl N N C C C C C C C C C C C C C C -0.033882 -0.033883 -0.028585 -0.028586 -0.086319 -0.086319 0.522291 0.522291 -0.274253 -0.274253 -0.050688 -0.050688 0.075427 0.075427 0.046821 0.046820 -0.091186 -0.091185 -0.079626 -0.079625 0.00000 -3.98421354e-06 -1.93076232e-06 -2.40978625e-05 5.45944258e+02 -1.70889967e+01 2.19671243e+02 4.12578646e-03 -2.92785836e-03 7.22186784e+01 -0.0034 -0.0028 -0.0027 3.0516 4.0288 10.8675 18.2948 25.4642 29.8334 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 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|A|A|A|A|A|A|A|A|A|A|A|A 18.2948 25.4642 29.8334 60.0623 89.4877 104.9669 126.5951 141.1765 161.8257 165.5762 185.4816 189.6362 207.7277 228.5495 242.4593 326.3247 342.9940 351.2731 370.8616 377.1050 389.6832 420.2778 455.6867 458.3100 472.1534 546.4765 551.8020 560.5527 569.9618 646.2925 653.9565 714.4790 722.3578 732.7797 744.5674 839.2668 840.9698 846.7693 869.7039 870.3417 870.3598 973.2443 978.8413 980.9056 990.7702 995.6600 1023.6921 1026.4811 1080.2691 1080.9010 1133.1706 1136.9488 1218.1934 1223.2338 1265.9453 1266.3139 1301.7170 1344.0580 1353.5618 1355.2957 1392.3694 1396.1140 1451.3750 1457.8228 1494.5748 1547.3462 1555.2466 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