Gaussian 09 GINC-KIMIK2024 CBGUSER 000026864 EM64L-G09RevD.01 30-Apr-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 227.58289999999988 0 1 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,6,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:25ClO1O1NNC3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s6;s9;s4;s10;s10;s12;s13;s1s14s15;s5;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9915.inp" -scrdir="/scratch/" chk=000026864.chk nprocshared=4 mem=7GB #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 000026864 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 8 7 8 11 6 8 17 7 9 10 18 12 13 19 20 21 14 22 15 23 16 24 16 25 1.7209 1.218 1.2236 1.3852 1.3999 1.449 1.3648 1.4049 1.0131 1.4875 1.3314 1.4461 1.0892 1.3991 1.3992 1.0924 1.0937 1.0938 1.3948 1.0876 1.3948 1.0877 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 6 6 8 5 5 7 2 2 4 3 3 4 6 6 10 9 9 12 4 4 4 19 19 20 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 11 11 8 17 17 7 9 9 4 6 6 4 5 5 10 18 18 12 13 13 19 20 21 20 21 21 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 111.7339 124.0087 124.2573 110.3707 124.2746 125.3548 107.583 126.5965 125.8205 129.8467 125.9084 104.2448 127.8903 126.0422 106.0668 128.1015 118.2956 113.6029 120.3227 120.2855 119.3919 111.0079 108.631 108.4983 110.2525 110.1461 108.2328 120.2999 120.6456 119.0545 120.3123 120.6461 119.0416 120.0114 119.1961 120.7925 119.9945 119.2133 120.7922 120.0035 120.0066 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 7 8 8 8 8 8 17 17 6 6 17 17 5 5 9 9 5 5 7 7 6 6 18 18 9 9 13 13 9 9 12 12 10 10 22 22 10 10 23 23 12 12 24 24 13 13 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 6 2 6 3 5 3 5 19 20 21 19 20 21 7 9 7 9 3 4 3 4 2 4 2 4 10 18 10 18 12 13 12 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 1 15 1 15 1 14 1 14 179.8381 -0.2868 -0.1755 179.6995 179.9872 0.2824 0.001 -179.7038 -1.6818 -123.0664 119.4842 178.3029 56.9182 -60.5312 -0.0184 -179.976 179.9747 0.0171 -179.8656 -0.1537 0.1414 179.8533 -179.935 0.1835 0.023 -179.8585 179.9468 -0.0289 -0.0033 -179.9791 -89.979 90.0389 89.9977 -89.9844 -179.9803 0.0104 0.002 179.9927 179.9866 -0.0171 0.0043 -179.9994 -0.0109 179.9963 179.9982 0.0054 -0.0016 179.9989 -179.998 0.0025 179.9638 0.0136 -0.0436 -179.9937 -179.9575 -0.0074 0.042 179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6190 LenP2D= 20729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.77D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01044 0.01318 0.01469 0.01527 0.01645 0.01703 0.01813 0.01924 0.02030 0.02100 0.02126 0.02127 0.02145 0.02155 0.02156 0.02157 0.02168 0.02191 0.02249 0.03008 0.07499 0.07835 0.13400 0.15579 0.15999 0.15999 0.16000 0.16000 0.16004 0.16125 0.16176 0.16346 0.21622 0.22000 0.23185 0.24236 0.24749 0.24855 0.24977 0.25000 0.25003 0.25110 0.25563 0.28565 0.32992 0.34383 0.34461 0.34501 0.35029 0.35081 0.35107 0.35160 0.35336 0.38419 0.39082 0.41983 0.42135 0.42153 0.43570 0.45495 0.45807 0.45908 0.46473 0.46651 0.48135 0.50125 0.61302 0.90385 0.95031 RFO step: Lambda=-1.01131257D-06. 1 2 3 0.00223921 0.00000420 0.00000000 0.00000245 0.00000153 0.00000153 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.44808 2.37287 2.36740 2.67656 2.68925 2.76628 2.67365 2.65642 1.92397 2.85765 2.57785 2.82478 2.08040 2.68080 2.68081 2.08214 2.08381 2.08430 2.66880 2.06949 2.66879 2.06949 2.65973 2.06684 2.65973 2.06684 1.95570 2.17462 2.15286 1.96338 2.19990 2.11991 1.83621 2.21507 2.23191 2.19357 2.25789 1.83172 2.21480 2.23062 1.83777 2.18406 2.06139 2.03774 2.10421 2.10412 2.07406 1.87458 1.92902 1.93131 1.91666 1.91433 1.89794 2.11071 2.08990 2.08250 2.11071 2.08990 2.08249 2.07227 2.10779 2.10311 2.07227 2.10780 2.10311 2.07844 2.07841 2.12633 -3.13888 -0.00108 0.00294 3.14074 3.14095 0.00037 -0.00087 -3.14145 -0.03009 -2.12071 2.05901 3.11175 1.02114 -1.08233 -0.00122 3.14059 -3.14145 0.00036 -3.13999 0.00058 0.00032 3.14088 3.13896 0.00135 -0.00285 -3.14046 -3.14156 0.00013 0.00030 -3.14120 -1.59061 1.59433 1.55089 -1.54736 -3.10569 0.04933 -0.00671 -3.13488 3.10569 -0.04935 0.00671 3.13486 0.00435 -3.13188 3.13257 -0.00366 -0.00435 3.13188 -3.13255 0.00368 3.13896 -0.00192 -0.00798 3.13433 -3.13897 0.00192 0.00798 -3.13433 0.00016 -0.00029 -0.00020 -0.00013 -0.00002 -0.00004 -0.00006 0.00009 -0.00004 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00006 -0.00001 0.00006 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00007 -0.00005 -0.00002 0.00000 -0.00010 0.00010 0.00001 -0.00005 0.00005 0.00013 -0.00012 -0.00001 0.00001 0.00006 -0.00007 0.00014 -0.00006 -0.00008 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00006 0.00007 -0.00007 0.00007 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00003 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00008 -0.00007 0.00009 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00096 0.00018 0.00014 0.00007 0.00002 -0.00001 0.00021 -0.00031 -0.00002 -0.00026 0.00001 0.00007 -0.00015 -0.00006 -0.00006 0.00006 -0.00006 -0.00006 0.00003 -0.00001 0.00003 -0.00001 -0.00015 -0.00007 -0.00015 -0.00007 -0.00008 0.00000 0.00008 0.00012 0.00018 -0.00030 -0.00014 -0.00006 0.00019 -0.00022 0.00011 0.00011 -0.00004 0.00006 -0.00002 -0.00059 0.00024 0.00035 -0.00007 -0.00007 0.00013 0.00001 -0.00006 -0.00008 -0.00005 -0.00004 0.00022 -0.00002 -0.00008 0.00009 -0.00002 -0.00008 0.00009 -0.00028 0.00025 0.00003 -0.00027 0.00025 0.00003 -0.00023 -0.00023 0.00046 -0.00022 0.00022 -0.00023 0.00022 -0.00013 -0.00014 -0.00012 -0.00013 0.00001 0.00010 -0.00009 0.00000 0.00009 -0.00009 0.00015 0.00012 0.00006 0.00003 -0.00002 -0.00002 0.00006 0.00007 0.00025 -0.00022 0.00028 -0.00019 -0.00001 -0.00001 -0.00005 -0.00005 -0.00008 0.00007 -0.00008 0.00007 0.00004 0.00035 -0.00011 0.00019 -0.00004 -0.00035 0.00012 -0.00020 0.00018 0.00004 -0.00013 -0.00027 -0.00019 -0.00004 0.00013 0.00028 -0.00037 -0.00026 -0.00022 -0.00011 0.00037 0.00026 0.00022 0.00011 0.00074 -0.00054 -0.00040 -0.00059 -0.00014 -0.00021 -0.00035 0.00027 -0.00007 -0.00019 -0.00016 -0.00017 0.00003 -0.00009 -0.00010 -0.00027 0.00005 0.00006 0.00016 -0.00006 0.00016 -0.00006 -0.00019 -0.00010 -0.00019 -0.00010 0.00015 -0.00029 0.00014 -0.00033 -0.00093 0.00126 0.00028 -0.00058 0.00029 0.00093 -0.00082 -0.00009 -0.00001 0.00003 -0.00002 0.00093 -0.00023 -0.00070 -0.00008 -0.00013 0.00027 0.00023 -0.00002 0.00018 0.00011 0.00015 -0.00063 -0.00012 0.00011 0.00001 -0.00012 0.00012 0.00000 -0.00026 -0.00005 0.00031 -0.00026 -0.00005 0.00032 -0.00025 -0.00025 0.00049 -0.00318 0.00342 -0.00353 0.00307 -0.00014 -0.00262 0.00020 -0.00227 0.00022 -0.00004 0.00064 -0.00017 -0.00043 0.00025 0.00139 0.00105 0.00042 0.00007 -0.00188 0.00063 -0.00095 0.00155 0.00410 -0.00284 0.00445 -0.00249 -0.00007 -0.00022 -0.00049 -0.00064 0.00157 -0.00002 0.00171 0.00012 -0.00149 -0.00240 0.00007 -0.00084 0.00152 0.00237 -0.00004 0.00082 -0.00040 -0.00011 0.00050 0.00080 0.00036 0.00007 -0.00050 -0.00078 0.00075 0.00073 0.00045 0.00044 -0.00072 -0.00071 -0.00044 -0.00043 0.00170 -0.00036 -0.00026 -0.00052 -0.00012 -0.00022 -0.00014 -0.00004 -0.00010 -0.00046 -0.00015 -0.00010 -0.00012 -0.00015 -0.00016 -0.00021 -0.00002 0.00000 0.00019 -0.00008 0.00019 -0.00007 -0.00035 -0.00017 -0.00034 -0.00017 0.00007 -0.00029 0.00022 -0.00021 -0.00075 0.00095 0.00015 -0.00063 0.00048 0.00071 -0.00072 0.00002 -0.00005 0.00009 -0.00004 0.00033 0.00001 -0.00035 -0.00015 -0.00020 0.00040 0.00023 -0.00008 0.00010 0.00006 0.00011 -0.00041 -0.00013 0.00003 0.00010 -0.00014 0.00004 0.00010 -0.00054 0.00020 0.00034 -0.00054 0.00019 0.00034 -0.00047 -0.00047 0.00095 -0.00341 0.00365 -0.00377 0.00329 -0.00027 -0.00276 0.00008 -0.00240 0.00022 0.00006 0.00056 -0.00017 -0.00034 0.00016 0.00154 0.00117 0.00048 0.00010 -0.00190 0.00061 -0.00089 0.00162 0.00435 -0.00306 0.00473 -0.00268 -0.00008 -0.00022 -0.00054 -0.00068 0.00149 0.00005 0.00163 0.00019 -0.00145 -0.00205 -0.00005 -0.00065 0.00148 0.00202 0.00007 0.00062 -0.00022 -0.00007 0.00038 0.00052 0.00017 0.00003 -0.00037 -0.00051 0.00038 0.00047 0.00023 0.00033 -0.00036 -0.00045 -0.00022 -0.00031 3.44978 2.37250 2.36714 2.67604 2.68913 2.76606 2.67351 2.65639 1.92387 2.85720 2.57770 2.82468 2.08028 2.68065 2.68065 2.08193 2.08380 2.08430 2.66899 2.06941 2.66899 2.06942 2.65938 2.06668 2.65939 2.06668 1.95578 2.17433 2.15308 1.96318 2.19915 2.12086 1.83636 2.21444 2.23239 2.19428 2.25716 1.83174 2.21475 2.23071 1.83772 2.18439 2.06140 2.03739 2.10406 2.10392 2.07445 1.87481 1.92894 1.93142 1.91672 1.91444 1.89754 2.11058 2.08993 2.08260 2.11058 2.08994 2.08259 2.07173 2.10799 2.10346 2.07173 2.10799 2.10345 2.07797 2.07794 2.12728 3.14089 0.00256 -0.00083 -3.13916 3.14068 -0.00238 -0.00079 3.13934 -0.02987 -2.12065 2.05957 3.11158 1.02080 -1.08217 0.00032 -3.14143 -3.14097 0.00046 3.14130 0.00119 -0.00058 -3.14068 -3.13988 -0.00171 0.00188 3.14005 3.14155 -0.00009 -0.00025 3.14130 -1.58912 1.59438 1.55252 -1.54717 -3.10715 0.04728 -0.00676 -3.13552 3.10717 -0.04733 0.00678 3.13547 0.00413 -3.13195 3.13294 -0.00314 -0.00417 3.13192 -3.13292 0.00318 3.13934 -0.00144 -0.00775 3.13465 -3.13932 0.00146 0.00776 -3.13464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000054 0.009252 0.002239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.326987e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 8 7 8 11 6 8 17 7 9 10 18 12 13 19 20 21 14 22 15 23 16 24 16 25 1.8246 1.2557 1.2528 1.4164 1.4231 1.4639 1.4148 1.4057 1.0181 1.5122 1.3641 1.4948 1.1009 1.4186 1.4186 1.1018 1.1027 1.103 1.4123 1.0951 1.4123 1.0951 1.4075 1.0937 1.4075 1.0937 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 6 6 8 5 5 7 2 2 4 3 3 4 6 6 10 9 9 12 4 4 4 19 19 20 10 10 14 10 10 15 12 12 16 13 13 16 1 1 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 11 11 8 17 17 7 9 9 4 6 6 4 5 5 10 18 18 12 13 13 19 20 21 20 21 21 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 112.0536 124.5967 123.3497 112.4935 126.0448 121.4617 105.2069 126.9141 127.879 125.6824 129.3675 104.9497 126.8988 127.8049 105.2962 125.1373 118.1088 116.7539 120.5623 120.5573 118.8348 107.4056 110.525 110.656 109.8166 109.6829 108.7442 120.935 119.7424 119.3182 120.935 119.7425 119.3181 118.7321 120.7676 120.4995 118.7321 120.7681 120.4991 119.0858 119.0844 121.8297 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 8 8 11 11 7 7 11 11 7 7 7 8 8 8 8 8 17 17 6 6 17 17 5 5 9 9 5 5 7 7 6 6 18 18 9 9 13 13 9 9 12 12 10 10 22 22 10 10 23 23 12 12 24 24 13 13 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 6 2 6 3 5 3 5 19 20 21 19 20 21 7 9 7 9 3 4 3 4 2 4 2 4 10 18 10 18 12 13 12 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 1 15 1 15 1 14 1 180.1553 -0.0621 0.1684 -180.049 179.9632 0.0213 -0.0497 180.0084 -1.7243 -121.5077 117.9724 178.2902 58.5068 -62.0131 -0.0699 -180.0576 -179.9919 0.0204 180.092 0.0331 0.0181 -180.0408 -180.1508 0.0776 -0.1632 180.0652 180.0021 0.0077 0.017 180.0226 -91.1353 91.3486 88.8592 -88.657 -177.9431 2.8264 -0.3847 -179.6152 177.9432 -2.8274 0.3846 179.6141 0.2492 -179.4434 179.4829 -0.2097 -0.249 179.4437 -179.4817 0.211 179.8494 -0.1098 -0.4571 179.5836 -179.8495 0.1097 0.457 -DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.58289999999988 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,6,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:25ClO1O1NNC3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s6;s9;s4;s10;s10;s12;s13;s1s14s15;s5;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.975680 0.000000 10.202345 4.640024 0.000000 8.210758 2.358932 2.358131 0.000000 8.213960 3.473706 2.343885 2.241035 0.000000 6.867563 2.412785 3.450619 2.268388 1.364756 0.000000 6.839967 1.218025 3.488794 1.385220 2.302562 1.487515 0.000000 8.978892 3.493097 1.223557 1.399914 1.404932 2.274038 2.305373 0.000000 5.965321 2.982515 4.691970 3.558979 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-0.00427 0.01329 -0.05301 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97426 1.01004 1.08688 0.92256 1.78619 1.79927 1.80363 0.22814 0.22771 0.22688 0.71863 0.87820 0.93889 0.59193 0.89311 0.95322 1.13247 0.85918 0.97531 0.84211 1.17229 1.20900 1.01845 0.29789 0.31541 0.35497 1.13247 0.85922 0.97469 0.83163 1.05775 1.29652 1.04869 0.20677 0.41814 0.37306 1.15913 0.83103 0.82701 0.67120 0.99052 0.97835 1.15497 0.04033 0.09236 0.43867 1.15902 0.83117 0.82071 0.72402 0.97711 0.99550 1.19486 0.06805 0.18762 0.47206 1.17429 0.81400 0.76922 0.25225 0.89435 0.90200 0.83411 -0.11800 -0.05259 0.21305 1.17438 0.81387 0.78853 0.21373 0.85899 0.92348 0.77029 0.05398 0.14825 0.15598 1.17438 0.81433 0.78882 0.10619 0.88701 0.84991 0.80076 0.06412 0.20029 0.15379 1.17423 0.81401 0.74287 0.52787 0.93156 0.94101 0.79240 0.03659 0.18129 0.25881 1.17429 0.81392 0.75867 0.38705 0.89368 0.80940 0.93142 -0.06599 0.10476 -0.20441 1.17418 0.81441 0.73640 0.69559 0.93921 0.80655 0.97507 0.16282 0.10343 0.20947 1.17437 0.81399 0.75437 0.53432 0.89832 0.79158 0.93739 0.09460 0.20872 0.16461 1.17437 0.81399 0.75436 0.53437 0.89831 0.79152 0.93738 0.09470 0.20838 0.16476 1.17435 0.81406 0.75399 0.49600 0.90408 0.79938 0.93049 0.04750 0.19539 0.07119 1.17435 0.81406 0.75400 0.49604 0.90405 0.79944 0.93040 0.04741 0.19585 0.07101 1.17436 0.81399 0.75290 0.61700 0.80361 0.83152 0.96890 -0.01746 0.20049 0.02951 0.48697 0.18073 0.51700 0.24787 0.50750 0.22682 0.51232 0.23439 0.51257 0.23462 0.51847 0.23689 0.51843 0.23699 0.51613 0.23126 0.51615 0.23120 -0.9480 -1.9847 0.0132 2.1996 -120.2654 -92.2641 -91.3958 -6.8631 -0.0241 0.0409 -18.9570 9.0443 9.9127 -6.8631 -0.0241 0.0409 -51.0773 -39.6522 -0.0835 -73.6350 25.6050 0.1278 -21.5329 -6.6354 0.1408 0.0334 -7002.3376 -669.5183 -315.3466 -271.9288 -0.8906 -68.0403 0.1931 0.4603 -0.0775 -1072.4350 -1000.6315 -190.2423 0.2723 -0.1246 -29.1453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.58289999999988 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,6,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:25ClO1O1NNC3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s6;s9;s4;s10;s10;s12;s13;s1s14s15;s5;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.202500 0.000000 10.466891 4.715799 0.000000 8.425576 2.378566 2.394874 0.000000 8.437090 3.555041 2.388396 2.248712 0.000000 7.035547 2.504453 3.556273 2.323350 1.414834 0.000000 7.024367 1.255666 3.561672 1.416375 2.326142 1.512206 0.000000 9.214165 3.559437 1.252772 1.423087 1.405719 2.345120 2.354767 0.000000 6.137016 3.148027 4.821032 3.653895 2.486173 1.364141 2.584729 3.659679 0.000000 4.642823 3.114491 6.092485 4.495066 3.871753 2.538212 3.153078 4.867166 1.494808 0.000000 9.181984 2.985706 2.988186 1.463851 3.661001 3.750314 2.550191 2.541357 5.038567 5.696066 0.000000 4.106865 3.583514 6.859350 5.173753 4.731645 3.434843 3.837893 5.645485 2.530499 1.418616 6.259352 0.000000 4.106849 3.585959 6.859984 5.175959 4.732659 3.436253 3.841105 5.646825 2.530441 1.418622 6.261707 2.442568 0.000000 2.794125 4.367272 8.158832 6.300328 6.080532 4.731426 4.919036 6.926369 3.831159 2.463085 7.240554 1.412266 2.828980 0.000000 2.794104 4.369293 8.159369 6.302152 6.081326 4.732456 4.921561 6.927468 3.831119 2.463088 7.242605 2.828981 1.412264 2.459969 0.000000 1.824645 4.692436 8.714528 6.773966 6.630001 5.237792 5.358449 7.463254 4.312460 2.818178 7.666794 2.426215 2.426212 1.407469 1.407468 0.000000 8.973097 4.524017 2.707743 3.220311 1.018119 2.175665 3.319714 2.122868 2.845837 4.332975 4.580799 5.199540 5.199592 6.581180 6.581220 7.149081 0.000000 6.682425 4.231945 5.116945 4.420505 2.737289 2.118484 3.548125 4.098432 1.100898 2.219914 5.863839 3.124761 3.123340 4.399060 4.398042 4.888849 2.685235 0.000000 8.556658 2.531636 4.039985 2.078898 4.308303 4.041134 2.600394 3.413454 5.183836 5.553152 1.101821 6.014448 6.004581 6.821498 6.812738 7.170387 5.295468 6.134997 0.000000 9.884399 3.753087 2.999733 2.119138 4.071399 4.340890 3.275931 2.851088 5.642974 6.369013 1.102706 7.090221 6.782242 8.070610 7.799480 8.372545 4.903211 6.402957 1.803816 0.000000 9.844914 3.720864 3.045041 2.120966 4.083900 4.335128 3.257870 2.876013 5.632348 6.346926 1.102965 6.748027 7.072311 7.759937 8.045513 8.337638 4.921638 6.398759 1.802548 1.792807 0.000000 4.963986 3.831755 6.618309 5.102226 4.589496 3.465127 3.915991 5.471441 2.743219 2.180188 6.188004 1.095126 3.437089 2.169889 3.924069 3.418025 5.007973 3.225551 6.036867 7.101929 6.507688 0.000000 4.963963 3.835808 6.619472 5.106193 4.591350 3.467608 3.921579 5.473892 2.743124 2.180196 6.192228 3.437090 1.095127 3.924068 2.169887 3.418023 5.008069 3.223108 6.019351 6.544936 7.093884 4.345543 0.000000 2.923255 5.075809 8.858513 7.000389 6.853104 5.550830 5.670960 7.651450 4.713028 3.456357 7.863997 2.184278 3.922669 1.093727 3.447918 2.177104 7.347164 5.236085 7.407422 8.765661 8.275191 2.508057 5.017730 0.000000 2.923211 5.078886 8.859392 7.003295 6.854353 5.552386 5.674834 7.653213 4.712975 3.456363 7.867339 3.922670 2.184281 3.447915 1.093727 2.177098 7.347233 5.234578 7.393170 8.320725 8.743783 5.017730 2.508060 4.346353 0.000000 1.4444780 0.1876279 0.1768378 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6146 LenP2D= 20491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.01D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1143.25242721228 -1143.00536826718 0.247058945094 -1143.50617605454 -0.500807787357 -1143.58403786925 -0.077861814711 -1143.61001361556 -0.025975746310 -1143.63153446517 -0.021520849603 -1143.63300056092 -0.001466095756 -1143.63303367935 -0.000033118426 -1143.63304441806 -0.000010738714 -1143.63305263656 -0.000008218496 -1143.63305161284 0.000001023723 -1143.63305309985 -0.000001487017 -1143.63305311862 -0.000000018768 -1143.63305313658 -0.000000017958 -1143.63305313786 -0.000000001277 -1143.63305313799 -0.000000000134 -1143.63305313803 -0.000000000045 -1143.63305313801 0.000000000020 -1143.63305314 18 1.140355772355e+03 -4.907310067776e+03 1.513904879766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72972913e-01 -7.80858899e-01 5.21092987e-03 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.042658037 0.018633353 -0.000021698 0.032721955 0.047938794 -0.000115547 -0.044616005 -0.001892318 -0.000144126 0.000469054 0.017229266 0.000251328 -0.020812974 -0.004009889 -0.000188968 0.014132043 0.010473050 -0.000256720 -0.010754026 -0.038266536 0.000335727 0.016048959 -0.015807999 0.000706589 0.008202263 -0.029161478 0.000027347 0.003790670 0.010268852 0.000099838 -0.012416733 -0.003368649 -0.000735795 0.001481236 -0.001244561 -0.006733394 0.001425820 -0.001221711 0.006787855 0.004180281 0.001086544 -0.011937469 0.004229898 0.001150085 0.011747403 -0.028197320 -0.012061483 0.000111518 -0.007396856 -0.001971553 -0.000036730 -0.003805587 -0.009856657 0.000039675 0.006312144 0.000415685 0.000161173 -0.004434889 0.004306441 0.004749383 -0.004380605 0.004924421 -0.004809340 -0.003495088 -0.000812750 -0.003590639 -0.003482603 -0.000799325 0.003525705 0.004069657 0.002015165 -0.003712643 0.004070670 0.002033254 0.003739527 0.047938794 0.013511868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.65226077960 -1143.65227545718 -0.000014677576 -1143.65227130632 0.000004150860 -1143.65227620142 -0.000004895100 -1143.65227638243 -0.000000181010 -1143.65227639525 -0.000000012825 -1143.65227639919 -0.000000003934 -1143.65227639941 -0.000000000224 -1143.65227639945 -0.000000000036 -1143.65227639944 0.000000000001 -1143.65227640 10 1.139139671430e+03 -4.859239881920e+03 1.490597226441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703450 -18.769323 -18.767810 -14.068627 -14.065521 -10.055732 -10.033754 -9.986890 -9.971254 -9.943861 -9.943046 -9.937679 -9.925319 -9.925295 -9.924435 -9.924423 -9.182483 -7.008215 -6.994539 -6.994185 -1.005890 -0.973792 -0.921587 -0.861352 -0.814114 -0.773787 -0.734212 -0.694941 -0.693652 -0.674102 -0.616088 -0.583472 -0.568836 -0.560198 -0.531721 -0.499455 -0.474267 -0.456759 -0.451060 -0.430615 -0.427075 -0.416169 -0.397280 -0.393434 -0.390252 -0.386669 -0.378116 -0.365704 -0.362922 -0.351583 -0.331956 -0.329824 -0.314254 -0.290967 -0.269521 -0.255140 -0.249756 -0.242641 -0.236057 -0.224414 -0.218817 -0.108368 -0.054272 -0.052668 -0.015519 -0.012283 0.024099 0.038871 0.066751 0.081391 0.085859 0.096994 0.102795 0.125706 0.134334 0.138593 0.139903 0.152485 0.155627 0.159138 0.165003 0.182403 0.193441 0.193785 0.202046 0.203714 0.212914 0.217449 0.245412 0.261138 0.261795 0.284158 0.294884 0.294931 0.296146 0.301631 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-0.14377 -0.00851 -0.01554 -0.01274 0.08339 -0.00672 0.00355 -0.00295 0.01282 -0.05175 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97455 1.01047 1.08757 0.92832 1.78501 1.79921 1.80334 0.22876 0.22807 0.22725 0.69680 0.87308 0.93086 0.62950 0.91640 0.97169 1.13255 0.85912 0.97919 0.85799 1.18736 1.16397 1.01578 0.33211 0.30756 0.36563 1.13253 0.85916 0.97798 0.84617 1.03083 1.29531 1.05011 0.21708 0.42721 0.38264 1.15920 0.83103 0.82660 0.69430 0.97310 0.96832 1.14683 0.05422 0.10676 0.44352 1.15908 0.83118 0.81913 0.74413 0.95735 0.99115 1.19046 0.08260 0.19715 0.47964 1.17441 0.81408 0.76852 0.30154 0.86448 0.88126 0.82555 -0.12508 -0.08709 0.22005 1.17450 0.81391 0.78634 0.28207 0.83677 0.90593 0.75624 0.05537 0.13089 0.16678 1.17445 0.81437 0.79017 0.12812 0.87650 0.84013 0.78751 0.04702 0.19869 0.15962 1.17432 0.81408 0.74334 0.56546 0.90640 0.93216 0.77657 0.03805 0.17678 0.25923 1.17436 0.81400 0.75513 0.42767 0.87191 0.80421 0.92018 -0.05672 0.11347 -0.18398 1.17422 0.81443 0.73538 0.70184 0.93779 0.79454 0.96838 0.16185 0.10166 0.21379 1.17441 0.81403 0.75488 0.54912 0.88861 0.78437 0.93160 0.08778 0.21298 0.15510 1.17441 0.81403 0.75486 0.54919 0.88855 0.78440 0.93165 0.08757 0.21289 0.15537 1.17438 0.81410 0.75478 0.51362 0.89518 0.79382 0.92724 0.05111 0.19990 0.07362 1.17438 0.81410 0.75478 0.51362 0.89523 0.79384 0.92717 0.05143 0.19994 0.07325 1.17452 0.81400 0.75174 0.64759 0.76058 0.81252 0.95641 -0.00053 0.20281 -0.01624 0.48545 0.18069 0.51010 0.25331 0.50433 0.23222 0.50847 0.23951 0.50865 0.23984 0.51441 0.24330 0.51441 0.24331 0.51135 0.23313 0.51135 0.23312 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 Cl O O N N C C C C C C C C C C C H H H H H H H H H -0.058728 -0.201259 -0.219026 -0.203889 -0.451863 0.362271 0.091201 0.183423 -0.386398 0.359779 -0.603892 -0.352875 -0.352915 -0.197747 -0.197740 -0.103407 0.333860 0.236587 0.263457 0.252022 0.251510 0.242289 0.242280 0.255527 0.255530 0.00000 -3.54048015e-01 -9.54104442e-01 6.34832399e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8999 -2.4251 0.0016 2.5867 -123.5847 -92.9396 -91.5227 -6.8653 0.0235 -0.0093 -20.9024 9.7427 11.1596 -6.8653 0.0235 -0.0093 -64.8221 -42.9093 -0.2494 -77.6360 23.3252 -0.0701 -20.4862 -6.5056 0.0158 0.0402 -7468.5124 -698.0550 -319.8601 -297.6853 0.5442 -72.8776 0.4264 0.7232 0.2738 -1127.1399 -1047.8923 -196.2344 0.1674 0.1160 -31.2740 0 -1143.6522764 7.525E-9 1.134E-4 -15.5404063,7.2434864,8.2969198,-5.104178,0.0174552,-0.0069393 C01[X(C11H9Cl1N2O2)] -0.354048 -0.9541044 0.0006348 @ 0.000143231 0.000067681 0.000000019 -0.000115146 -0.000286377 -0.000154839 0.000193170 0.000048795 -0.000021144 0.000124570 -0.000128164 -0.000135119 0.000004555 -0.000034781 -0.000013438 0.000004321 -0.000056610 -0.000171319 -0.000054126 0.000374308 0.000436942 -0.000302217 0.000058945 0.000070123 -0.000048322 0.000198018 -0.000000074 0.000084015 -0.000108492 -0.000015107 0.000146293 -0.000011142 -0.000030418 -0.000099815 0.000002045 0.000006707 -0.000098504 -0.000023855 -0.000007711 0.000142313 0.000060858 0.000005610 0.000140060 0.000061435 -0.000004445 -0.000275806 -0.000113632 -0.000002194 0.000108629 0.000014049 -0.000002375 0.000011697 -0.000035676 0.000033628 -0.000025997 -0.000026016 0.000003076 -0.000035955 -0.000003022 -0.000008919 -0.000048930 0.000009292 0.000009974 0.000018496 -0.000023610 0.000007303 0.000017961 -0.000021802 -0.000005992 -0.000016586 -0.000011492 0.000003486 -0.000017907 -0.000010754 -0.000003773 227.58289999999988 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,6,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:25ClO1O1NNC3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s6;s9;s4;s10;s10;s12;s13;s1s14s15;s5;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000026864 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.58289999999988 0 1 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,6,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:25ClO1O1NNC3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s6;s9;s4;s10;s10;s12;s13;s1s14s15;s5;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21666.inp" -scrdir="/scratch/" chk=000026864-Freq.chk nprocshared=8 mem=21GB #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 000026864 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000440 0.000118 0.054603 0.011319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.947930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.8507528174 186 432 186 61 61 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 25 25 25 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 0 227.58289999999988 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,6,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:25ClO1O1NNC3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s6;s9;s4;s10;s10;s12;s13;s1s14s15;s5;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.202501 0.000000 10.466891 4.715798 0.000000 8.425575 2.378565 2.394874 0.000000 8.437090 3.555040 2.388397 2.248712 0.000000 7.035547 2.504452 3.556272 2.323350 1.414833 0.000000 7.024367 1.255665 3.561672 1.416375 2.326142 1.512206 0.000000 9.214166 3.559437 1.252772 1.423088 1.405720 2.345120 2.354767 0.000000 6.137015 3.148027 4.821032 3.653895 2.486172 1.364141 2.584729 3.659679 0.000000 4.642823 3.114491 6.092484 4.495066 3.871752 2.538212 3.153079 4.867167 1.494808 0.000000 9.181984 2.985706 2.988185 1.463851 3.661001 3.750313 2.550191 2.541356 5.038566 5.696066 0.000000 4.106865 3.583514 6.859350 5.173753 4.731645 3.434844 3.837893 5.645486 2.530499 1.418616 6.259353 0.000000 4.106848 3.585959 6.859984 5.175959 4.732659 3.436253 3.841105 5.646825 2.530441 1.418622 6.261707 2.442568 0.000000 2.794125 4.367271 8.158831 6.300327 6.080532 4.731425 4.919036 6.926369 3.831159 2.463085 7.240554 1.412265 2.828980 0.000000 2.794104 4.369293 8.159369 6.302152 6.081325 4.732456 4.921561 6.927469 3.831119 2.463089 7.242605 2.828981 1.412264 2.459969 0.000000 1.824645 4.692436 8.714528 6.773966 6.630001 5.237793 5.358448 7.463255 4.312460 2.818178 7.666794 2.426214 2.426212 1.407469 1.407468 0.000000 8.973097 4.524016 2.707743 3.220310 1.018119 2.175664 3.319714 2.122868 2.845837 4.332974 4.580798 5.199540 5.199592 6.581179 6.581220 7.149081 0.000000 6.682425 4.231945 5.116945 4.420505 2.737289 2.118485 3.548126 4.098432 1.100898 2.219914 5.863839 3.124761 3.123340 4.399060 4.398042 4.888849 2.685235 0.000000 8.556658 2.531636 4.039984 2.078898 4.308304 4.041134 2.600393 3.413455 5.183836 5.553152 1.101822 6.014449 6.004581 6.821497 6.812738 7.170387 5.295468 6.134998 0.000000 9.884399 3.753087 2.999733 2.119139 4.071400 4.340890 3.275931 2.851089 5.642973 6.369013 1.102706 7.090221 6.782241 8.070610 7.799480 8.372544 4.903211 6.402957 1.803817 0.000000 9.844914 3.720864 3.045040 2.120965 4.083900 4.335128 3.257869 2.876012 5.632347 6.346926 1.102965 6.748028 7.072311 7.759937 8.045513 8.337638 4.921637 6.398760 1.802548 1.792807 0.000000 4.963986 3.831755 6.618309 5.102226 4.589495 3.465127 3.915991 5.471441 2.743219 2.180188 6.188003 1.095126 3.437089 2.169889 3.924069 3.418025 5.007972 3.225551 6.036867 7.101928 6.507688 0.000000 4.963963 3.835808 6.619472 5.106193 4.591350 3.467607 3.921579 5.473892 2.743124 2.180196 6.192227 3.437090 1.095128 3.924068 2.169887 3.418023 5.008068 3.223108 6.019351 6.544935 7.093884 4.345543 0.000000 2.923255 5.075808 8.858512 7.000388 6.853103 5.550829 5.670960 7.651450 4.713028 3.456356 7.863997 2.184278 3.922669 1.093727 3.447918 2.177104 7.347164 5.236085 7.407422 8.765660 8.275191 2.508056 5.017730 0.000000 2.923211 5.078886 8.859392 7.003294 6.854352 5.552386 5.674834 7.653214 4.712974 3.456363 7.867339 3.922670 2.184281 3.447915 1.093726 2.177098 7.347233 5.234578 7.393170 8.320725 8.743783 5.017730 2.508061 4.346352 0.000000 C11H9ClN2O2 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 0 227.58289999999988 AuxInfo=1/0/N:11,12,13,14,15,9,10,16,6,7,8,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:25ClO1O1NNC3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s4s6;s3s4s5;s6;s9;s4;s10;s10;s12;s13;s1s14s15;s5;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4444783 0.1876279 0.1768378 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= 7021 NPrTT= 35873 LenC2= 6146 LenP2D= 20491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.01D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1143.29355467411 -1142.93910273376 0.354451940350 -1143.50700622853 -0.567903494777 -1143.61177643851 -0.104770209972 -1143.62368527673 -0.011908838226 -1143.65056801524 -0.026882738506 -1143.65216427586 -0.001596260621 -1143.65218742776 -0.000023151902 -1143.65220742259 -0.000019994832 -1143.65220979281 -0.000002370218 -1143.65227344874 -0.000063655930 -1143.65227351283 -0.000000064086 -1143.65227359518 -0.000000082357 -1143.65227379426 -0.000000199074 -1143.65227382081 -0.000000026550 -1143.65227382207 -0.000000001265 -1143.65227382214 -0.000000000064 -1143.65227382215 -0.000000000011 -1143.65227382215 -0.000000000004 -1143.65227382 19 1.139139714764e+03 -4.859240065874e+03 1.490597324470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626940. IVT= 125296 IEndB= 125296 NGot= 2818572288 MDV= 2667214857 LenX= 2667214857 LenY= 2667179820 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509251. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.78D-15 1.28D-09 XBig12= 5.63D+02 1.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.78D-15 1.28D-09 XBig12= 2.34D+02 3.47D+00. 75 vectors produced by pass 2 Test12= 9.78D-15 1.28D-09 XBig12= 8.33D-01 1.36D-01. 75 vectors produced by pass 3 Test12= 9.78D-15 1.28D-09 XBig12= 1.52D-03 4.71D-03. 65 vectors produced by pass 4 Test12= 9.78D-15 1.28D-09 XBig12= 8.04D-07 8.90D-05. 16 vectors produced by pass 5 Test12= 9.78D-15 1.28D-09 XBig12= 7.37D-11 9.36D-07. 3 vectors produced by pass 6 Test12= 9.78D-15 1.28D-09 XBig12= 9.59D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.950 -11.743 110.717 0.052 0.108 103.557 454.182 -35.214 210.776 0.106 0.200 201.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT961S 2017-04-30T09:57:10.000+02:00 -100.70345 -18.76933 -18.76781 -14.06863 -14.06552 -10.05573 -10.03376 -9.98689 -9.97125 -9.94386 -9.94304 -9.93768 -9.92531 -9.92529 -9.92443 -9.92442 -9.18248 -7.00821 -6.99454 -6.99418 -1.00589 -0.97379 -0.92159 -0.86135 -0.81411 -0.77379 -0.73421 -0.69494 -0.69365 -0.67410 -0.61609 -0.58347 -0.56884 -0.56020 -0.53172 -0.49946 -0.47426 -0.45676 -0.45106 -0.43061 -0.42707 -0.41617 -0.39728 -0.39343 -0.39025 -0.38667 -0.37812 -0.36570 -0.36292 -0.35158 -0.33195 -0.32982 -0.31425 -0.29097 -0.26952 -0.25514 -0.24976 -0.24264 -0.23606 -0.22441 -0.21882 -0.10837 -0.05427 -0.05266 -0.01552 -0.01228 0.02410 0.03887 0.06675 0.08138 0.08586 0.09699 0.10280 0.12570 0.13433 0.13859 0.13990 0.15249 0.15562 0.15914 0.16499 0.18240 0.19344 0.19380 0.20204 0.20371 0.21290 0.21745 0.24541 0.26114 0.26179 0.28418 0.29488 0.29492 0.29614 0.30163 0.30309 0.31485 0.33215 0.33239 0.34516 0.34548 0.34877 0.36705 0.37115 0.38164 0.40242 0.40630 0.40680 0.42383 0.42541 0.43584 0.43937 0.45350 0.45656 0.47851 0.48926 0.49098 0.51049 0.51593 0.53869 0.54278 0.56373 0.59796 0.61066 0.62735 0.63008 0.63485 0.67437 0.68762 0.69300 0.71136 0.72616 0.75030 0.77333 0.77700 0.78394 0.78872 0.81437 0.84769 0.86821 0.87749 0.89046 0.90323 0.92951 0.94514 0.95271 0.95348 0.98896 1.01171 1.03364 1.05459 1.06013 1.08160 1.10642 1.12703 1.15312 1.15876 1.20543 1.31813 1.32003 1.37521 1.43366 1.46641 1.64034 1.71585 5.87472 5.90494 5.90969 8.80025 22.24899 22.38189 22.40207 22.51965 22.52291 22.54884 22.55530 22.62180 22.67033 22.68497 22.76253 31.44472 31.49435 41.51947 41.54097 217.70112 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 Cl O O N N C C C C C C C C C C C H H H H H H H H H -0.058722 -0.201224 -0.219034 -0.203836 -0.451898 0.362290 0.091109 0.183445 -0.386390 0.359808 -0.603913 -0.352895 -0.352938 -0.197746 -0.197741 -0.103425 0.333863 0.236585 0.263476 0.252023 0.251510 0.242299 0.242291 0.255528 0.255534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N N C C C C C C C C C C C -0.058722 -0.201224 -0.219034 -0.203836 -0.118036 0.362290 0.091109 0.183445 -0.149805 0.359808 0.163096 -0.110596 -0.110647 0.057783 0.057793 -0.103425 0.00000 3.85635976e-01 -9.41789029e-01 1.48868979e-03 2.43949948e+02 -1.17431587e+01 1.10717398e+02 5.19849474e-02 1.08448351e-01 1.03557291e+02 -57.0905 -4.1094 -0.0016 0.0012 0.0017 6.3014 10.2435 30.5714 38.1370 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 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 -57.0771 29.2877 38.1120 44.5527 104.5046 118.6566 161.3845 212.0613 222.2330 258.8253 262.3538 286.1764 357.2366 377.3479 406.4023 408.9635 440.8471 479.0315 527.4309 558.2382 592.7746 624.2989 655.4098 679.8201 706.1878 709.6866 733.4427 755.8337 806.4302 820.9746 833.2467 854.5345 923.0352 950.9559 965.2568 999.5021 1023.3234 1072.6127 1104.6742 1132.0687 1159.2967 1183.9472 1200.8177 1223.6444 1238.9059 1289.1191 1312.4724 1348.9749 1363.4463 1379.6246 1386.9617 1440.3687 1471.1216 1475.9919 1483.9716 1576.4337 1597.9008 1643.8648 1688.5104 1708.7673 3004.0215 3078.0855 3097.6345 3120.4227 3144.3117 3145.4268 3171.9380 3175.3821 3605.4607 3.9329 1.0278 9.7369 12.2275 4.1694 7.9231 10.8777 9.4831 4.6248 3.4313 5.6652 7.3364 9.9208 2.6994 2.8500 8.2851 7.2979 3.8329 1.1052 4.7920 7.7069 6.7483 7.4898 4.1793 5.7559 10.3295 4.3563 8.7558 2.0790 1.4980 1.3732 2.6838 2.8490 1.3565 1.3675 4.2279 3.5703 2.6706 1.3637 1.3105 4.5334 1.1345 1.9798 2.5252 2.4706 1.2510 2.7040 5.2950 4.5413 1.8393 3.6954 1.3041 1.0423 2.5551 1.0715 7.7284 6.4123 10.6782 9.8389 9.2715 1.0328 1.0883 1.1026 1.1019 1.0895 1.0893 1.0959 1.0970 1.0805 0.0075 0.0005 0.0083 0.0143 0.0268 0.0657 0.1669 0.2513 0.1346 0.1354 0.2297 0.3540 0.7460 0.2265 0.2773 0.8164 0.8356 0.5182 0.1811 0.8798 1.5955 1.5496 1.8956 1.1380 1.6912 3.0652 1.3807 2.9471 0.7966 0.5949 0.5617 1.1547 1.4301 0.7228 0.7507 2.4885 2.2028 1.8103 0.9805 0.9895 3.5897 0.9369 1.6820 2.2277 2.2343 1.2249 2.7443 5.6770 4.9740 2.0626 4.1884 1.5941 1.3290 3.2796 1.3903 11.3160 9.6463 17.0012 16.5273 15.9502 5.4914 6.0752 6.2335 6.3213 6.3465 6.3496 6.4961 6.5173 8.2756 0.4450 0.0531 0.1180 0.0045 4.1314 0.6095 4.1943 0.9987 1.9806 6.5093 1.6719 0.4416 25.4235 0.1253 0.1880 10.0275 0.0136 34.6538 116.0225 2.2852 22.5684 0.3938 3.3460 2.5734 8.0611 11.2686 25.2565 14.3728 40.1386 18.6788 17.4154 40.7199 9.3020 0.1785 0.3560 62.4742 113.4314 41.1526 10.1345 0.1228 89.3109 0.4782 46.2379 18.4194 29.0428 0.0867 86.4620 0.1387 199.3989 13.7796 4.6025 116.7704 16.9011 64.6369 11.0538 0.9724 16.0261 515.1575 2.0320 380.9373 31.6028 30.3635 16.2564 0.9426 6.1975 6.2235 7.7422 0.4314 58.2300 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 0.09 0.11 0.20 -0.07 -0.11 -0.20 -0.06 0.11 0.19 -0.03 -0.11 -0.19 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.30 0.00 0.00 0.08 0.02 0.01 0.10 -0.02 -0.01 0.10 0.20 0.34 -0.08 -0.20 -0.34 -0.08 0.19 0.32 -0.01 -0.19 -0.32 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 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