Gaussian 09 GINC-KIMIK2125 CBGUSER 000035491 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 394.8365 0 1 AuxInfo=1/0/N:17,18,14,15,13,16,20,19,4,5,6,1,2,3,12,10,11,9,8,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,15.2,16.2,17.2,20.1/rA:27ClClClClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHH/rB:;;;;;;;;;;;s9s10s11;s10s12;s11s12;s7s8s9;s8;s8;s1s2s3s15;s4s5s6s14;s9;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11536.inp" -scrdir="/scratch/" chk=000035491.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035491 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 35 35 35 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 17 17 17 18 18 18 19 19 19 20 20 20 16 16 17 18 13 16 21 13 14 13 15 14 15 20 19 22 23 24 25 26 27 1.8106 1.8084 1.8097 1.8108 1.8086 1.8099 1.233 1.4143 1.4574 1.4614 1.4171 1.3972 1.0136 1.3366 1.3428 1.3365 1.3427 1.3428 1.3428 1.4905 1.4911 1.0939 1.0938 1.0926 1.0942 1.094 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 16 16 17 13 13 16 13 13 14 9 9 10 10 10 12 11 11 12 7 7 8 8 8 8 22 22 23 8 8 8 25 25 26 1 1 1 2 2 3 4 4 4 5 5 6 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 18 16 21 21 14 15 15 10 11 11 12 20 20 12 19 19 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 2 3 15 3 15 15 5 6 14 6 14 14 122.1156 122.1238 115.7605 127.6059 112.809 119.585 112.8331 112.8362 113.3666 116.1213 116.1768 127.7019 126.6272 116.6688 116.704 126.635 116.6751 116.69 121.8171 124.2831 113.8899 108.8109 108.8083 111.2512 109.8502 109.0606 109.0475 110.4707 109.2987 109.4109 108.8756 108.7886 109.9845 105.5709 107.8785 110.8214 105.7919 115.7314 110.6089 105.5547 107.8642 110.8378 105.7769 115.7471 110.6181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 16 16 21 21 13 13 21 21 14 14 13 13 15 15 13 13 15 15 14 14 10 10 10 12 12 12 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 16 16 16 16 13 13 14 14 13 13 15 15 14 14 15 15 20 20 20 20 20 20 19 19 19 19 19 19 7 9 7 9 22 23 24 22 23 24 25 26 27 25 26 27 10 11 10 11 7 8 7 8 9 11 12 20 9 10 12 19 10 20 11 19 4 5 6 4 5 6 1 2 3 1 2 3 0.0072 178.9023 -179.9951 -1.0999 -120.3367 119.9952 -0.1617 59.6654 -60.0026 179.8404 -178.7848 61.4399 -59.046 1.213 -118.5622 120.9519 -179.998 0.0653 0.0179 -179.9188 -0.0101 -178.8739 179.973 1.1092 -179.9275 0.0007 -0.0011 179.9844 179.922 -0.0062 0.0135 -179.9214 0.0071 -179.9785 -0.0139 179.921 -119.9871 0.1529 120.4159 59.9999 -179.86 -59.5971 -120.0581 0.0793 120.3437 60.0004 -179.8622 -59.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 12561 NPrTT= 59775 LenC2= 9719 LenP2D= 28509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.68D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00870 0.00884 0.00892 0.00932 0.01064 0.01465 0.01502 0.01605 0.01610 0.01667 0.01717 0.02065 0.02448 0.02460 0.02518 0.05308 0.07028 0.07423 0.07578 0.07702 0.11058 0.11079 0.11589 0.11807 0.15287 0.15987 0.16000 0.16024 0.16035 0.16043 0.16151 0.18604 0.22371 0.23906 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25167 0.25236 0.25302 0.25330 0.25363 0.25450 0.25827 0.28707 0.31976 0.33371 0.34026 0.34177 0.34348 0.34357 0.34370 0.34424 0.34682 0.35554 0.37567 0.38741 0.45188 0.45704 0.48275 0.50790 0.52558 0.53355 0.56318 0.57237 0.58337 0.88684 RFO step: Lambda=-4.61187271D-06. 1 2 3 0.00223656 0.00000262 0.00000000 0.00000111 0.00000050 0.00000050 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 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 A45 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 3.52723 3.46798 3.52692 3.51955 3.48882 3.51885 2.37500 2.63755 2.78712 2.78595 2.60402 2.72302 1.93513 2.62014 2.54965 2.58760 2.55739 2.57670 2.57728 2.90054 2.90367 2.09017 2.09020 2.07878 2.08017 2.09461 2.09449 2.05426 2.17193 2.05700 2.25047 1.95183 2.08089 2.00662 1.99889 1.99388 1.97652 2.13720 2.16947 2.19299 2.07145 2.01875 2.20452 2.05990 2.01877 2.16826 2.15307 1.96186 1.93167 1.93171 1.89198 1.90226 1.90299 1.90282 1.89522 1.96080 1.96035 1.86742 1.86583 1.90936 1.90569 1.90084 1.89147 1.90569 1.96705 1.89210 1.89985 1.90530 1.89600 1.89985 1.96511 1.89707 -0.00346 3.13710 3.14137 -0.00125 -2.08635 2.08593 -0.00012 1.05222 -1.05869 3.13845 -3.13014 1.09108 -1.07041 0.01470 -2.04727 2.07443 -3.13997 0.00134 0.00182 -3.14006 0.00027 -3.14030 -3.14153 0.00108 3.14135 0.00004 -0.00005 3.14038 -3.14136 -0.00008 0.00014 3.14078 0.00010 -3.14036 -0.00015 -3.14080 -2.10059 0.00500 2.11132 1.03995 -3.13764 -1.03132 -2.10838 0.00269 2.11419 1.03235 -3.13976 -1.02826 -0.00008 -0.00024 -0.00008 -0.00012 -0.00019 -0.00013 -0.00035 -0.00014 0.00002 0.00016 -0.00020 -0.00033 0.00004 -0.00012 -0.00002 -0.00094 0.00037 0.00034 -0.00022 -0.00012 -0.00016 0.00002 0.00001 -0.00006 -0.00005 0.00003 0.00002 0.00013 -0.00012 -0.00001 -0.00042 0.00021 0.00022 -0.00005 0.00009 0.00004 -0.00004 -0.00023 0.00027 -0.00016 0.00013 0.00003 -0.00018 0.00000 0.00018 0.00036 0.00015 -0.00051 0.00002 0.00003 -0.00006 0.00001 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00003 0.00007 -0.00001 -0.00008 0.00001 0.00004 -0.00007 0.00007 0.00004 -0.00007 0.00002 0.00002 -0.00007 0.00005 0.00004 -0.00002 0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00005 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00005 -0.00010 0.00003 0.00007 -0.00002 0.00000 0.00004 0.00003 -0.00008 0.00005 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00006 0.00008 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00033 -0.00042 0.00039 -0.00036 0.00004 0.00002 0.00004 -0.00001 -0.00004 -0.00002 -0.00008 -0.00007 -0.00010 -0.00002 -0.00001 -0.00004 0.00004 -0.00003 0.00008 0.00001 -0.00035 0.00039 -0.00040 0.00035 -0.00005 0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00032 -0.00112 -0.00032 -0.00056 -0.00084 -0.00059 -0.00052 -0.00037 0.00009 0.00046 -0.00028 -0.00054 0.00003 -0.00011 -0.00015 -0.00183 0.00061 0.00079 -0.00042 -0.00050 -0.00062 -0.00001 -0.00005 -0.00023 -0.00019 0.00001 -0.00001 0.00065 -0.00052 -0.00014 -0.00186 0.00095 0.00091 -0.00032 0.00021 0.00043 -0.00009 -0.00070 0.00078 -0.00043 0.00040 0.00003 -0.00068 -0.00010 0.00078 0.00134 0.00063 -0.00197 0.00005 0.00007 -0.00037 0.00035 -0.00006 -0.00005 -0.00033 -0.00003 -0.00012 0.00015 0.00049 -0.00013 -0.00037 0.00016 0.00010 -0.00033 0.00032 0.00012 -0.00039 0.00030 0.00007 -0.00034 0.00018 0.00019 0.00005 0.00116 -0.00032 0.00078 0.00050 -0.00002 0.00022 0.00085 0.00033 0.00058 -0.00132 -0.00128 -0.00100 -0.00170 -0.00166 -0.00138 -0.00148 -0.00035 -0.00151 -0.00037 -0.00055 -0.00165 -0.00053 -0.00162 0.00095 -0.00021 -0.00032 0.00060 -0.00053 0.00074 -0.00083 0.00048 0.00025 -0.00064 0.00038 -0.00091 0.00052 0.00020 0.00002 0.00135 0.00102 0.00085 0.00023 0.00003 -0.00009 0.00140 0.00120 0.00108 -0.00035 -0.00114 -0.00034 -0.00059 -0.00086 -0.00061 -0.00055 -0.00034 0.00008 0.00049 -0.00030 -0.00056 0.00002 -0.00013 -0.00016 -0.00188 0.00061 0.00082 -0.00042 -0.00052 -0.00064 -0.00001 -0.00005 -0.00024 -0.00020 0.00000 -0.00001 0.00064 -0.00046 -0.00018 -0.00196 0.00098 0.00098 -0.00034 0.00021 0.00047 -0.00006 -0.00078 0.00084 -0.00046 0.00040 0.00005 -0.00072 -0.00010 0.00082 0.00133 0.00057 -0.00189 0.00006 0.00007 -0.00038 0.00036 -0.00006 -0.00005 -0.00033 -0.00001 -0.00011 0.00014 0.00047 -0.00012 -0.00039 0.00017 0.00010 -0.00034 0.00034 0.00012 -0.00040 0.00030 0.00007 -0.00035 0.00020 0.00019 0.00038 0.00074 0.00007 0.00042 0.00054 0.00000 0.00026 0.00084 0.00030 0.00056 -0.00140 -0.00135 -0.00110 -0.00172 -0.00167 -0.00142 -0.00145 -0.00037 -0.00143 -0.00036 -0.00090 -0.00126 -0.00092 -0.00127 0.00090 -0.00020 -0.00031 0.00059 -0.00048 0.00071 -0.00081 0.00047 0.00024 -0.00064 0.00038 -0.00088 0.00053 0.00021 0.00002 0.00134 0.00102 0.00084 0.00025 0.00005 -0.00007 0.00140 0.00120 0.00108 3.52689 3.46684 3.52658 3.51896 3.48796 3.51824 2.37446 2.63722 2.78720 2.78643 2.60371 2.72246 1.93515 2.62001 2.54949 2.58572 2.55800 2.57752 2.57686 2.90003 2.90303 2.09016 2.09014 2.07854 2.07997 2.09462 2.09447 2.05490 2.17147 2.05681 2.24852 1.95280 2.08186 2.00628 1.99910 1.99436 1.97646 2.13642 2.17031 2.19253 2.07185 2.01880 2.20380 2.05980 2.01959 2.16959 2.15363 1.95996 1.93173 1.93178 1.89160 1.90262 1.90293 1.90277 1.89488 1.96079 1.96024 1.86756 1.86631 1.90924 1.90530 1.90101 1.89157 1.90535 1.96739 1.89222 1.89945 1.90560 1.89607 1.89950 1.96531 1.89725 -0.00308 3.13784 3.14144 -0.00083 -2.08581 2.08593 0.00014 1.05305 -1.05839 3.13901 -3.13154 1.08973 -1.07151 0.01298 -2.04894 2.07301 -3.14142 0.00097 0.00039 -3.14041 -0.00063 -3.14156 3.14073 -0.00019 -3.14094 -0.00016 -0.00036 3.14097 3.14134 0.00063 -0.00067 3.14125 0.00034 -3.14100 0.00023 3.14150 -2.10006 0.00521 2.11135 1.04129 -3.13662 -1.03048 -2.10814 0.00274 2.11412 1.03375 -3.13856 -1.02718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000937 0.000151 0.007446 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.201409e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 17 17 17 18 18 18 19 19 19 20 20 20 16 16 17 18 13 16 21 13 14 13 15 14 15 20 19 22 23 24 25 26 27 1.8665 1.8352 1.8664 1.8625 1.8462 1.8621 1.2568 1.3957 1.4749 1.4743 1.378 1.441 1.024 1.3865 1.3492 1.3693 1.3533 1.3635 1.3638 1.5349 1.5366 1.1061 1.1061 1.1 1.1008 1.1084 1.1084 -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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 16 16 17 13 13 16 13 13 14 9 9 10 10 10 12 11 11 12 7 7 8 8 8 8 22 22 23 8 8 8 25 25 26 1 1 1 2 2 3 4 4 4 5 5 6 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 18 16 21 21 14 15 15 10 11 11 12 20 20 12 19 19 8 9 9 22 23 24 23 24 24 25 26 27 26 27 27 2 3 15 3 15 15 5 6 14 6 14 14 117.7002 124.4424 117.8572 128.9425 111.8314 119.2261 114.9709 114.5279 114.2412 113.2463 122.4523 124.3014 125.6489 118.6853 115.6658 126.3098 118.0235 115.6667 124.2322 123.3616 112.4062 110.6764 110.679 108.4026 108.9912 109.0332 109.0233 108.588 112.3458 112.3196 106.9952 106.9043 109.3982 109.1882 108.9103 108.3731 109.1878 112.7036 108.4095 108.8535 109.1656 108.6328 108.8533 112.5923 108.6939 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 16 16 21 21 13 13 21 21 14 14 13 13 15 15 13 13 15 15 14 14 10 10 10 12 12 12 11 11 11 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 16 16 16 16 13 13 14 14 13 13 15 15 14 14 15 15 20 20 20 20 20 20 19 19 19 19 19 7 9 7 9 22 23 24 22 23 24 25 26 27 25 26 27 10 11 10 11 7 8 7 8 9 11 12 20 9 10 12 19 10 20 11 19 4 5 6 4 5 6 1 2 3 1 2 -0.1985 179.7425 179.9872 -0.0718 -119.5393 119.5149 -0.0069 60.2875 -60.6584 179.8198 -179.3438 62.5142 -61.3299 0.8422 -117.2998 118.8561 -179.9072 0.0768 0.1041 -179.9119 0.0155 -179.9262 180.0035 0.0618 -180.014 0.0023 -0.0029 179.9304 180.0131 -0.0047 0.0081 179.9532 0.0057 -179.9294 -0.0085 180.0452 -120.3551 0.2867 120.9698 59.5847 -179.7735 -59.0903 -120.8015 0.1541 121.1343 59.1494 -179.895 -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 0 394.8365 AuxInfo=1/0/N:17,18,14,15,13,16,20,19,4,5,6,1,2,3,12,10,11,9,8,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,15.2,16.2,17.2,20.1/rA:27ClClClClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHH/rB:;;;;;;;;;;;s9s10s11;s10s12;s11s12;s7s8s9;s8;s8;s1s2s3s15;s4s5s6s14;s9;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882113 0.000000 2.926647 2.885586 0.000000 5.878655 6.935849 5.083591 0.000000 6.937309 7.815632 6.927467 2.882081 0.000000 5.086214 6.929014 5.855298 2.926684 2.885673 0.000000 5.812183 3.900549 5.814556 7.548596 7.128845 7.545977 0.000000 7.731497 6.159218 7.720701 8.211743 7.069108 8.222838 2.314967 0.000000 5.928475 4.972032 5.925008 5.925874 4.970943 5.926526 2.326635 2.356486 0.000000 5.105404 5.217916 5.097852 3.718417 2.910651 3.718016 4.269415 4.668846 2.337196 0.000000 3.719067 2.910836 3.717490 5.104329 5.217762 5.098866 2.701061 4.254652 2.337766 2.399477 0.000000 3.125518 4.036434 3.116301 3.125660 4.036493 3.116358 5.092456 6.357755 4.084163 2.399553 2.399493 0.000000 4.749390 4.244279 4.745106 4.748409 4.244257 4.746174 2.958306 3.724393 1.417083 1.336612 1.336451 2.667081 0.000000 4.343086 5.037401 4.333465 2.724058 2.799053 2.719806 5.111841 5.885931 3.529603 1.342816 2.681063 1.342815 2.232184 0.000000 2.724174 2.799132 2.719935 4.342461 5.037294 4.334188 3.988122 5.584426 3.529832 2.680998 1.342685 1.342788 2.231981 2.244216 0.000000 6.343576 4.823654 6.342993 7.175334 6.368124 7.175125 1.232964 1.414289 1.397233 3.673087 2.860772 5.059640 2.525248 4.754234 4.199705 0.000000 8.590172 6.691188 8.572787 9.572143 8.524993 9.589899 2.845238 1.457384 3.728093 6.064040 5.310853 7.569962 5.017792 7.229369 6.651991 2.513112 0.000000 8.582011 7.325416 8.569778 8.195146 6.634837 8.209004 3.646444 1.461406 2.757638 4.730082 5.033151 6.800044 4.151052 6.055682 6.279903 2.516748 2.472038 0.000000 1.810629 1.808405 1.809698 5.279411 6.402905 5.269959 4.564262 6.528845 4.750932 4.172105 2.413255 2.413533 3.602690 3.613363 1.491107 5.114955 7.390886 7.426063 0.000000 5.280251 6.402475 5.268358 1.810757 1.808626 1.809945 6.543550 7.074913 4.749852 2.412739 4.171542 2.413193 3.602257 1.490480 3.612874 6.069084 8.476569 7.013395 4.826702 0.000000 6.707088 5.955362 6.701765 5.951324 4.565890 5.954768 3.214072 2.504579 1.013625 2.413175 3.211057 4.573311 2.036964 3.743863 4.267627 2.092405 3.961709 2.317438 5.596718 4.721360 0.000000 9.382023 7.363915 9.078664 9.958578 8.946409 10.238495 3.588816 2.085363 4.316194 6.601745 5.971877 8.180779 5.622079 7.790971 7.299989 3.213083 1.093914 2.721612 8.056250 8.990539 4.438671 0.000000 9.117854 7.376708 9.381545 10.243036 8.967735 10.004778 3.585379 2.085274 4.325019 6.620115 5.986337 8.202156 5.636962 7.812279 7.318285 3.211009 1.093841 2.724087 8.074067 9.014001 4.447798 1.790462 0.000000 8.141625 6.024682 8.124836 9.715122 8.940524 9.731150 2.432002 2.114731 3.988056 6.283816 5.107729 7.472329 5.096835 7.326747 6.414751 2.611469 1.092612 3.412140 6.949226 8.673809 4.462739 1.780757 1.780551 0.000000 9.604151 8.235138 9.593141 9.237578 7.586558 9.251135 4.424143 2.109844 3.837820 5.812915 6.077782 7.892830 5.239719 7.143214 7.346380 3.417663 2.494214 1.094192 8.450505 8.066498 3.400323 2.489160 2.477935 3.572486 0.000000 8.652354 7.427131 8.330194 7.614736 6.136453 7.966349 3.976106 2.095075 2.732528 4.419346 4.990963 6.561659 4.004789 5.736297 6.159094 2.819391 3.180966 1.094007 7.374701 6.600178 2.140336 3.178379 3.655693 4.043261 1.780066 0.000000 8.341748 7.425663 8.637348 7.948259 6.128307 7.626476 3.966808 2.096539 2.717663 4.410356 4.984348 6.557230 3.995188 5.730236 6.154501 2.805220 3.197584 1.094079 7.372156 6.594858 2.120504 3.667417 3.208650 4.057365 1.779159 1.792206 0.000000 0.2064597 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4.102628 1.775831 0.000000 8.521341 7.688098 8.840363 7.938227 5.939770 7.598482 4.095322 2.154760 2.808848 4.377751 5.148370 6.599259 4.036247 5.704809 6.279727 2.907013 3.274285 1.108354 7.599725 6.555101 2.191253 3.776549 3.323423 4.110402 1.774733 1.809175 0.000000 0.1989127 0.1544980 0.0979328 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= 246 246 246 247 248 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 12561 NPrTT= 59775 LenC2= 9679 LenP2D= 28293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.92D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3416.63137679984 -3415.10179576669 1.529581033151 -3416.26568146578 -1.163885699083 -3416.86596230663 -0.600280840858 -3416.87557089831 -0.009608591673 -3416.97781142403 -0.102240525728 -3416.99002239896 -0.012210974927 -3416.99662324572 -0.006600846759 -3416.99726919574 -0.000645950019 -3416.99733189492 -0.000062699178 -3416.99734117748 -0.000009282558 -3416.99770710731 -0.000365929837 -3416.99770543776 0.000001669549 -3416.99770788342 -0.000002445657 -3416.99770790758 -0.000000024162 -3416.99770813630 -0.000000228722 -3416.99770813871 -0.000000002401 -3416.99770813898 -0.000000000270 -3416.99770813895 0.000000000023 -3416.99770813907 -0.000000000114 -3416.99770814 20 3.407770422647e+03 -1.310162105148e+04 3.772259606878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845627. IVT= 228204 IEndB= 228204 NGot= 4160749568 MDV= 3566999534 LenX= 3566999534 LenY= 3566930449 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20736661e+00 1.83726370e+00 -1.03687756e-02 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 17 17 17 17 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.016570692 0.002710063 0.023476681 -0.023106146 -0.004698077 -0.000217689 0.016382018 0.002413419 -0.023698835 0.011910447 -0.010181344 -0.022928243 -0.017577480 0.018481089 0.000427193 0.012354045 -0.009883353 0.022832566 -0.000022482 -0.037175534 0.000926509 0.015708482 0.001540377 0.001152011 0.039145802 0.015100448 0.000646995 0.008426821 0.016830934 -0.000067542 0.012310594 -0.019301485 -0.000019428 0.013812746 -0.000190540 -0.000029798 -0.075099180 0.003498942 0.000394962 0.000458850 0.014143766 -0.000204995 -0.009781610 -0.011633769 0.000166143 -0.036875533 0.009985304 -0.002715511 0.005153462 -0.004325476 0.000304277 0.005135155 -0.003980380 -0.000108794 0.001252659 -0.022662910 0.000103692 0.015139457 0.014871142 -0.000092907 0.000460620 0.008163003 -0.000062300 -0.007319740 -0.000004296 -0.005842676 -0.007665831 -0.000099711 0.005603894 0.003692680 -0.004265625 0.000037239 -0.002693877 0.001255087 0.000029256 0.001143087 0.009848262 -0.007020698 0.001084264 0.009560664 0.006907997 0.075099180 0.014931462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3417.02323762493 -3417.02355726997 -0.000319645040 -3417.02354542829 0.000011841685 -3417.02356142549 -0.000015997202 -3417.02371260102 -0.000151175529 -3417.02371133688 0.000001264132 -3417.02371269851 -0.000001361624 -3417.02371330406 -0.000000605555 -3417.02371341918 -0.000000115117 -3417.02371342213 -0.000000002950 -3417.02371342253 -0.000000000398 -3417.02371342260 -0.000000000075 -3417.02371342251 0.000000000092 -3417.02371342 13 3.406494447807e+03 -1.301703505406e+04 3.730910986725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845627. IVT= 228204 IEndB= 228204 NGot= 4160749568 MDV= 3566999534 LenX= 3566999534 LenY= 3566930449 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -100.732583 -100.730826 -100.730806 -100.724029 -100.724022 -100.723163 -18.752953 -14.081847 -14.062037 -14.058526 -14.052140 -14.050994 -10.094728 -10.087406 -10.064303 -10.055503 -10.041381 -10.038687 -9.968435 -9.944291 -9.211317 -9.209360 -9.209338 -9.202582 -9.202568 -9.201819 -7.038259 -7.036272 -7.036257 -7.029440 -7.029435 -7.028933 -7.022959 -7.022476 -7.021075 -7.021056 -7.020641 -7.020617 -7.014345 -7.014338 -7.013875 -7.013867 -7.013439 -7.012793 -1.006492 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0.428865 0.430539 0.438028 0.444240 0.453703 0.487838 0.496610 0.509546 0.515906 0.528641 0.533235 0.558211 0.564009 0.572971 0.574708 0.590882 0.598771 0.601807 0.615754 0.630730 0.635970 0.649390 0.657846 0.663104 0.672448 0.682568 0.689024 0.704299 0.705741 0.728603 0.732726 0.733273 0.746932 0.747504 0.751677 0.767255 0.768564 0.784474 0.799723 0.802986 0.803716 0.850135 0.859648 0.869626 0.910151 0.920369 0.921321 0.930494 0.978304 0.990750 0.991036 0.999802 1.009410 1.025574 1.047806 1.063940 1.075091 1.075558 1.115982 1.143304 1.172806 1.232732 1.252954 1.284761 1.364805 1.392044 1.445606 1.458077 1.667365 5.841381 5.846066 5.852356 5.852617 5.866884 5.875176 5.878085 5.879309 5.886214 5.886278 5.889788 5.890913 5.891037 5.898030 5.899598 5.901595 5.902007 5.910947 8.571820 8.650979 8.667342 8.698188 8.725040 8.753831 22.339287 22.383083 22.402058 22.406075 22.497052 22.502830 22.519729 22.540994 31.418068 31.450510 31.464259 31.510115 31.519366 41.533378 217.446620 217.535869 217.544689 217.575666 217.609140 217.642098 137.016867 137.016929 137.016929 137.016931 137.016931 137.016854 29.117192 22.043915 22.047383 22.044382 22.043945 22.044070 15.960962 15.960947 15.956740 15.959889 15.955235 15.955191 15.957676 15.957558 21.398286 21.398480 21.398496 21.398452 21.398479 21.398391 20.477914 20.478254 20.478250 20.478295 20.478301 20.477786 20.498053 20.498703 20.498187 20.498198 20.498801 20.498809 20.498090 20.498118 20.498752 20.498758 20.498170 20.499095 1.865158 2.249617 2.124302 2.026400 2.077228 2.228961 2.306864 2.250616 3.138910 3.147243 3.135039 3.149170 1.866567 1.929692 1.682379 1.975973 2.023265 1.738100 2.357049 1.956150 1.720793 1.699418 1.338216 1.808339 1.163207 1.694162 1.638400 1.959551 1.725170 2.138792 2.190235 1.145925 1.292447 1.390079 1.881155 1.746506 1.983528 1.585882 1.683807 2.319957 2.322548 2.333400 2.320684 2.360073 2.376992 2.372966 2.504683 2.382808 2.499355 2.633272 2.596201 2.067626 2.179541 2.256926 1.936652 2.421598 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2.958726 3.758500 3.890817 3.869563 4.198533 4.206794 5.143470 16.520442 16.523930 16.521140 16.523889 16.541996 16.531641 16.536715 16.512602 16.517656 16.531131 16.578825 16.545127 16.518426 16.565915 16.553064 16.524812 16.548446 16.545101 34.757962 34.793207 34.774098 34.779056 34.799804 34.816521 57.401512 57.397567 57.411505 57.401973 57.385281 57.388579 57.380230 57.394264 80.073514 80.074587 80.073442 80.069480 80.069604 105.845950 561.659645 561.756998 561.766675 561.798992 561.838638 561.871572 3.406494447807D+03 PT2008.400S Fri May 5 14:25:12 2017 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 Cl Cl Cl Cl Cl Cl O N N N N N C C C C C C C C H H H H H H H 0.157458 0.195015 0.158093 0.164766 0.166095 0.165546 -0.212692 -0.163056 -0.429355 0.003646 0.086442 0.124815 0.016940 0.318762 0.332332 0.285689 -0.633954 -0.673108 -0.956876 -0.951693 0.357787 0.232420 0.232421 0.286799 0.253780 0.241658 0.240271 0.00000 -100.72316 -18.75295 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6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 0.74388 1.22395 0.97501 1.01099 1.09702 0.91140 1.79598 1.80295 1.78740 0.22788 0.22720 0.22883 0.83691 0.92712 0.72478 0.80004 0.94364 0.62142 0.74388 1.22394 0.97521 1.01026 1.10265 0.90086 1.79000 1.79323 1.80312 0.22828 0.22795 0.22696 0.76162 0.80385 0.93182 0.64420 0.74275 0.92482 0.74388 1.22395 0.97501 1.01099 1.09703 0.91136 1.79580 1.80297 1.78756 0.22790 0.22719 0.22881 0.83456 0.92740 0.72691 0.79659 0.94382 0.62443 0.74388 1.22395 0.97504 1.01095 1.09783 0.91100 1.79566 1.80333 1.78730 0.22794 0.22705 0.22880 0.83239 0.93342 0.72391 0.80245 0.93520 0.61631 0.74387 1.22396 0.97507 1.01047 1.09923 0.90186 1.80038 1.78301 1.80314 0.22729 0.22920 0.22710 0.89567 0.66883 0.93058 0.86411 0.55233 0.93471 0.74388 1.22395 0.97504 1.01095 1.09786 0.91092 1.79554 1.80331 1.78745 0.22795 0.22705 0.22878 0.83080 0.93311 0.72592 0.79995 0.93436 0.61902 1.13254 0.85915 0.97771 0.85478 1.30378 1.01810 1.05554 0.42941 0.20943 0.38629 1.15915 0.83121 0.81586 0.68003 0.94637 0.93315 1.20488 0.09179 0.04838 0.44771 1.15913 0.83113 0.82695 0.73319 0.96266 1.00532 1.16058 0.10984 0.16790 0.46634 1.15975 0.83026 0.89010 0.74055 0.94104 1.12168 0.86978 -0.05047 0.25999 0.29302 1.15977 0.83018 0.89750 0.73916 1.03390 1.03737 0.85542 0.03497 0.08310 0.26883 1.15977 0.83021 0.89448 0.73698 1.14243 0.92478 0.86155 0.24217 -0.15389 0.26771 1.17439 0.81426 0.78411 0.23998 0.87177 0.88463 0.78509 0.01072 0.21606 0.17251 1.17441 0.81415 0.78081 0.25871 0.88321 0.88743 0.77190 -0.00624 -0.05512 0.20680 1.17443 0.81413 0.78309 0.26145 0.87803 0.89614 0.76398 0.15666 -0.23675 0.21184 1.17446 0.81442 0.79025 0.11908 0.83244 0.86583 0.79861 0.10401 0.03944 0.15842 1.17425 0.81438 0.73295 0.70710 0.79240 0.94680 0.94926 0.09534 0.21147 0.20196 1.17424 0.81442 0.73159 0.71998 0.97062 0.77040 0.95315 0.25177 0.07386 0.20864 1.17479 0.81365 0.69451 1.17229 0.77780 0.86463 0.75618 0.18850 0.17209 0.17098 1.17479 0.81364 0.69542 1.16863 0.82278 0.81365 0.75969 0.18343 0.17831 0.16969 0.48738 0.14599 0.51100 0.25532 0.51099 0.25528 0.50295 0.20623 0.51004 0.23418 0.50959 0.24482 0.50971 0.24558 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 Cl Cl Cl Cl Cl Cl O N N N N N C C C C C C C C H H H H H H H 0.113606 0.164581 0.113837 0.123594 0.129192 0.124167 -0.226732 -0.158524 -0.423029 -0.055694 0.059807 0.093814 0.046484 0.283938 0.297009 0.303039 -0.625915 -0.668689 -0.785407 -0.780026 0.366626 0.233680 0.233731 0.290828 0.255782 0.245583 0.244715 0.00000 -2.57420456e+00 1.95967339e+00 -5.11964367e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5430 4.9810 -0.0130 8.2232 -138.9476 -162.8753 -155.0367 -17.4532 0.0645 -0.0229 13.3389 -10.5888 -2.7501 -17.4532 0.0645 -0.0229 -455.4262 64.0655 0.4296 -124.1737 72.1813 -0.2463 -80.6765 13.4023 0.1360 0.0245 -6766.9129 -5164.3463 -818.6738 -257.5590 -2.9875 -65.2249 -2.0628 -4.7925 -2.7215 -2102.3542 -1361.1916 -1001.5164 -0.9231 -1.5591 -13.9736 0 -3417.0237134 7.646E-9 2.492E-4 9.9171573,-7.8724931,-2.0446642,-12.9759967,0.0479362,-0.0170102 C01 [X(C8H7Cl6N5O1)] -2.5742046 1.9596734 -0.0051196 @ -0.000076258 -0.000023646 -0.000047895 0.000207769 0.000123633 0.000000508 -0.000069417 -0.000021221 0.000051502 -0.000089337 0.000047366 0.000079470 0.000108450 -0.000163649 -0.000000947 -0.000082659 0.000047663 -0.000090166 0.000087953 0.000351826 0.000030751 0.000245227 -0.000115647 0.000030528 -0.000299075 0.000281905 0.000014630 -0.000186814 -0.000095843 -0.000021798 -0.000730629 0.001037002 -0.000027640 -0.000237146 -0.000398500 -0.000008849 0.000322238 -0.000972896 0.000085985 0.000034815 0.000565775 -0.000062201 0.000716905 -0.000263066 0.000069536 0.000203310 -0.000682116 -0.000148207 -0.000078437 0.000051223 0.000044965 -0.000034982 0.000246448 0.000039112 -0.000186776 0.000040159 -0.000025369 0.000016958 -0.000066678 0.000035073 0.000005153 0.000039758 -0.000001924 -0.000002669 -0.000015100 -0.000029552 -0.000003751 -0.000014734 0.000014316 0.000018602 0.000068414 0.000002637 0.000025340 -0.000071878 -0.000032775 0.000041535 0.000011568 -0.000008426 0.000043695 -0.000007766 0.000006737 394.8365 AuxInfo=1/0/N:17,18,14,15,13,16,20,19,4,5,6,1,2,3,12,10,11,9,8,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,15.2,16.2,17.2,20.1/rA:27ClClClClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHH/rB:;;;;;;;;;;;s9s10s11;s10s12;s11s12;s7s8s9;s8;s8;s1s2s3s15;s4s5s6s14;s9;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000035491 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H7Cl6N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.8365 0 1 AuxInfo=1/0/N:17,18,14,15,13,16,20,19,4,5,6,1,2,3,12,10,11,9,8,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,15.2,16.2,17.2,20.1/rA:27ClClClClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHH/rB:;;;;;;;;;;;s9s10s11;s10s12;s11s12;s7s8s9;s8;s8;s1s2s3s15;s4s5s6s14;s9;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1724.inp" -scrdir="/scratch/" chk=000035491-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035491 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 35 35 35 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000969 0.000248 0.026969 0.008076 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.482549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2462.6059220067 262 580 262 100 100 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 27 27 27 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 0 394.8365 AuxInfo=1/0/N:17,18,14,15,13,16,20,19,4,5,6,1,2,3,12,10,11,9,8,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,15.2,16.2,17.2,20.1/rA:27ClClClClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHH/rB:;;;;;;;;;;;s9s10s11;s10s12;s11s12;s7s8s9;s8;s8;s1s2s3s15;s4s5s6s14;s9;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.017198 0.000000 3.037312 3.017056 0.000000 5.836879 6.955264 4.977365 0.000000 6.954636 7.892764 6.956742 3.016545 0.000000 4.975186 6.954821 5.821988 3.035344 3.016239 0.000000 6.151022 4.187627 6.158704 7.713340 7.203789 7.718301 0.000000 7.957796 6.418655 7.963596 8.231702 6.950134 8.241268 2.345464 0.000000 6.041475 5.084489 6.046068 5.962392 4.938907 5.970251 2.376492 2.357466 0.000000 5.137616 5.264941 5.139539 3.787074 2.938333 3.792837 4.347392 4.622744 2.308562 0.000000 3.788640 2.923484 3.791868 5.153755 5.284378 5.156533 2.881392 4.377819 2.408074 2.436653 0.000000 3.128933 4.071861 3.127226 3.135327 4.079374 3.131364 5.281094 6.416594 4.108004 2.413301 2.424326 0.000000 4.839545 4.287115 4.842866 4.855206 4.318797 4.860866 2.998301 3.693249 1.377987 1.386519 1.369301 2.733294 0.000000 4.362116 5.096221 4.361957 2.766120 2.818099 2.766850 5.255200 5.881908 3.527894 1.349217 2.729315 1.363532 2.307010 0.000000 2.766399 2.811687 2.766883 4.368219 5.102181 4.367088 4.199450 5.702126 3.586491 2.713834 1.353312 1.363835 2.290198 2.290484 0.000000 6.601774 5.061121 6.608181 7.283082 6.375950 7.290263 1.256797 1.395733 1.440959 3.707928 3.018650 5.186447 2.543875 4.837271 4.361483 0.000000 8.848127 6.966283 8.852988 9.610490 8.424304 9.621380 2.801068 1.474882 3.725460 6.028705 5.421471 7.643448 4.979670 7.241087 6.774501 2.457062 0.000000 8.745538 7.554146 8.750247 8.162170 6.444092 8.173743 3.702412 1.474259 2.781227 4.660291 5.147823 6.813254 4.131207 6.004502 6.367156 2.539500 2.526012 0.000000 1.866532 1.835176 1.866367 5.290211 6.496291 5.285651 4.879987 6.764854 4.885085 4.249965 2.479200 2.456911 3.709470 3.689400 1.536555 5.373024 7.640037 7.622170 0.000000 5.279727 6.487756 5.277235 1.862464 1.846205 1.862096 6.722938 7.085792 4.791170 2.482818 4.263741 2.455217 3.730106 1.534902 3.687899 6.183490 8.506954 6.961184 4.910610 0.000000 6.766797 6.056159 6.770429 5.923865 4.447633 5.933818 3.271780 2.504574 1.024025 2.328599 3.263939 4.539714 1.999244 3.672721 4.287604 2.136799 3.977388 2.331994 5.695314 4.682649 0.000000 9.664458 7.652268 9.381970 10.034814 8.887352 10.314967 3.558834 2.133233 4.358491 6.611586 6.113693 8.289841 5.627355 7.842869 7.453518 3.190656 1.106072 2.820840 8.329149 9.061723 4.505736 0.000000 9.378732 7.653849 9.670559 10.308616 8.890415 10.051689 3.556783 2.133274 4.360911 6.615018 6.115962 8.292989 5.630175 7.846377 7.456111 3.190544 1.106084 2.823578 8.331018 9.065933 4.509217 1.800852 0.000000 8.364516 6.251719 8.368996 9.702142 8.805249 9.712289 2.285936 2.099943 3.906208 6.186053 5.135923 7.490377 4.978269 7.284984 6.472127 2.478404 1.100045 3.437245 7.142974 8.658836 4.409250 1.796408 1.796307 0.000000 9.779486 8.474444 9.787889 9.210250 7.395084 9.218753 4.447723 2.102319 3.860257 5.752321 6.192542 7.912607 5.221742 7.098771 7.438673 3.413371 2.527840 1.100778 8.654996 8.018264 3.426564 2.565790 2.559828 3.600347 0.000000 8.851400 7.696427 8.537963 7.601560 5.960776 7.967931 4.101115 2.155133 2.823764 4.396331 5.161316 6.615704 4.051930 5.722891 6.293945 2.914841 3.264812 1.108422 7.612442 6.573611 2.209484 3.304470 3.770670 4.102629 1.775832 0.000000 8.521341 7.688097 8.840363 7.938227 5.939770 7.598481 4.095322 2.154759 2.808848 4.377751 5.148369 6.599259 4.036246 5.704808 6.279726 2.907013 3.274284 1.108354 7.599725 6.555101 2.191252 3.776549 3.323423 4.110402 1.774734 1.809174 0.000000 C8H7Cl6N5O 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 0 394.8365 AuxInfo=1/0/N:17,18,14,15,13,16,20,19,4,5,6,1,2,3,12,10,11,9,8,7/E:(1,2)(3,4)(7,8)(9,10,11,12,13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,15.2,16.2,17.2,20.1/rA:27ClClClClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHH/rB:;;;;;;;;;;;s9s10s11;s10s12;s11s12;s7s8s9;s8;s8;s1s2s3s15;s4s5s6s14;s9;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1989127 0.1544980 0.0979328 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= 12561 NPrTT= 59775 LenC2= 9679 LenP2D= 28293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.92D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3416.65475349900 -3415.24693449969 1.407818999311 -3416.66819208351 -1.421257583818 -3416.87272679279 -0.204534709286 -3416.93484760255 -0.062120809756 -3417.01472969730 -0.079882094748 -3417.02142781086 -0.006698113565 -3417.02330192016 -0.001874109299 -3417.02349235630 -0.000190436140 -3417.02351314313 -0.000020786828 -3417.02351688475 -0.000003741618 -3417.02372707925 -0.000210194501 -3417.02372835934 -0.000001280089 -3417.02372702427 0.000001335070 -3417.02372875407 -0.000001729802 -3417.02372877866 -0.000000024593 -3417.02372878060 -0.000000001936 -3417.02372878095 -0.000000000353 -3417.02372878101 -0.000000000057 -3417.02372878097 0.000000000036 -3417.02372878 20 3.406494563624e+03 -1.301703546467e+04 3.730911250257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228100 IEndB= 228100 NGot= 402653184 MDV= 402510631 LenX= 402510631 LenY= 402441546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.93D-14 1.19D-09 XBig12= 5.02D+02 1.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.93D-14 1.19D-09 XBig12= 2.49D+02 4.32D+00. 81 vectors produced by pass 2 Test12= 1.93D-14 1.19D-09 XBig12= 2.00D+00 1.86D-01. 81 vectors produced by pass 3 Test12= 1.93D-14 1.19D-09 XBig12= 6.05D-03 6.37D-03. 75 vectors produced by pass 4 Test12= 1.93D-14 1.19D-09 XBig12= 6.07D-06 3.76D-04. 32 vectors produced by pass 5 Test12= 1.93D-14 1.19D-09 XBig12= 1.31D-09 3.78D-06. 3 vectors produced by pass 6 Test12= 1.93D-14 1.19D-09 XBig12= 2.84D-13 6.81D-08. 1 vectors produced by pass 7 Test12= 1.93D-14 1.19D-09 XBig12= 3.79D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 435 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.832 13.710 195.932 -0.029 -0.025 135.269 447.722 36.867 362.358 -0.034 -0.044 263.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2409.300S Fri May 5 14:35:36 2017 -100.73258 -100.73083 -100.73081 -100.72403 -100.72402 -100.72316 -18.75294 -14.08185 -14.06203 -14.05853 -14.05215 -14.05099 -10.09473 -10.08740 -10.06431 -10.05550 -10.04138 -10.03869 -9.96843 -9.94429 -9.21131 -9.20936 -9.20934 -9.20258 -9.20256 -9.20181 -7.03826 -7.03627 -7.03626 -7.02944 -7.02943 -7.02893 -7.02295 -7.02247 -7.02107 -7.02106 -7.02064 -7.02062 -7.01434 -7.01433 -7.01387 -7.01386 -7.01343 -7.01278 -1.00649 -0.98489 -0.91858 -0.89789 -0.88621 -0.86141 -0.85212 -0.84494 -0.77259 -0.77123 -0.76462 -0.76414 -0.70060 -0.69287 -0.68904 -0.65657 -0.60957 -0.58559 -0.55657 -0.53859 -0.51793 -0.50321 -0.47252 -0.47122 -0.45534 -0.44563 -0.44311 -0.44101 -0.42604 -0.42517 -0.41701 -0.39418 -0.39394 -0.38671 -0.37921 -0.35862 -0.35455 -0.34650 -0.33730 -0.31059 -0.31041 -0.30355 -0.30207 -0.30054 -0.29149 -0.28939 -0.28388 -0.28038 -0.27798 -0.27227 -0.26455 -0.26112 -0.25335 -0.25196 -0.22719 -0.22615 -0.13506 -0.12331 -0.09752 -0.09021 -0.05548 -0.05280 -0.04100 -0.01843 -0.00751 0.02616 0.04473 0.04921 0.06961 0.07612 0.09354 0.10922 0.11777 0.12265 0.13193 0.13535 0.14288 0.15376 0.16795 0.17555 0.18346 0.19301 0.21059 0.21390 0.22372 0.24124 0.25209 0.25703 0.27156 0.27380 0.28980 0.29034 0.29871 0.30311 0.30676 0.31520 0.32382 0.32769 0.34715 0.35581 0.35596 0.37869 0.38519 0.39158 0.39840 0.42886 0.43054 0.43803 0.44423 0.45371 0.48784 0.49661 0.50954 0.51590 0.52861 0.53321 0.55821 0.56401 0.57298 0.57471 0.59088 0.59878 0.60181 0.61575 0.63073 0.63597 0.64939 0.65786 0.66312 0.67246 0.68257 0.68903 0.70430 0.70574 0.72861 0.73273 0.73328 0.74692 0.74751 0.75166 0.76725 0.76854 0.78445 0.79972 0.80295 0.80372 0.85014 0.85965 0.86963 0.91016 0.92038 0.92133 0.93050 0.97831 0.99074 0.99104 0.99980 1.00941 1.02558 1.04782 1.06394 1.07510 1.07556 1.11597 1.14330 1.17280 1.23274 1.25295 1.28475 1.36480 1.39205 1.44559 1.45807 1.66739 5.84137 5.84607 5.85233 5.85261 5.86690 5.87516 5.87806 5.87931 5.88620 5.88627 5.88979 5.89089 5.89104 5.89803 5.89958 5.90158 5.90201 5.91092 8.57182 8.65098 8.66735 8.69819 8.72504 8.75383 22.33929 22.38308 22.40206 22.40607 22.49705 22.50283 22.51973 22.54100 31.41806 31.45051 31.46426 31.51011 31.51936 41.53339 217.44662 217.53587 217.54469 217.57567 217.60914 217.64210 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 Cl Cl Cl Cl Cl Cl O N N N N N C C C C C C C C H H H H H H H 0.113588 0.164643 0.113820 0.123602 0.129212 0.124175 -0.226738 -0.158484 -0.423025 -0.055665 0.059774 0.093829 0.046494 0.283849 0.297026 0.303040 -0.625947 -0.668667 -0.785416 -0.780035 0.366630 0.233682 0.233734 0.290826 0.255772 0.245574 0.244707 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 Cl Cl O N N N N N C C C C C C C C 0.113588 0.164643 0.113820 0.123602 0.129212 0.124175 -0.226738 -0.158484 -0.056395 -0.055665 0.059774 0.093829 0.046494 0.283849 0.297026 0.303040 0.132295 0.077386 -0.785416 -0.780035 0.00000 -2.48830712e+00 -2.06770203e+00 3.09477313e-03 2.55831508e+02 1.37104136e+01 1.95931762e+02 -2.91120516e-02 -2.45709375e-02 1.35269104e+02 -33.0931 -14.3122 -7.7971 -0.0021 -0.0019 0.0011 1.3384 6.1087 6.5951 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 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 -32.9405 -13.0025 -5.9374 45.0908 57.1493 68.5258 77.9577 90.6865 104.1504 123.4179 149.8437 152.3191 172.7179 176.8184 181.3641 195.0179 205.8989 224.2389 251.4898 253.9483 260.1370 276.0652 307.3526 311.4732 340.2949 368.2704 382.3959 395.6786 431.8167 466.5049 602.2624 604.9253 641.4821 645.0296 659.6668 679.2036 714.4941 750.6225 764.1829 767.6123 772.6856 799.0834 843.3806 857.0926 896.9497 952.6524 1010.8143 1045.7559 1059.6414 1091.2330 1118.6043 1135.9670 1173.6345 1251.0657 1292.5958 1302.0668 1336.7120 1391.0390 1422.9839 1443.5181 1460.6068 1480.2732 1483.7162 1488.2800 1495.1791 1515.1928 1523.2731 1660.6616 2952.8985 2977.1516 3026.9863 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