Gaussian 09 GINC-KIMIK2022 CBGUSER 000036237 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 315.60189999999983 0 1 AuxInfo=1/0/N:18,19,20,21,15,14,13,16,22,12,11,10,17,1,9,8,3,6,7,4,5,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:29ClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;s6s7;s2;s8s10;s9;s11s12;s10;s12s14;;s2s3s16;s16;s16;s18;s19;s1s20s21;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20710.inp" -scrdir="/scratch/" chk=000036237.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 000036237 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 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 6 7 8 9 10 10 11 12 12 13 14 14 15 16 16 16 18 18 19 19 20 20 21 21 22 10 17 17 8 8 9 9 11 12 11 14 13 13 15 23 15 24 25 17 18 19 20 26 21 27 22 28 22 29 1.7207 1.3975 1.3932 1.2391 1.2538 1.2538 1.2547 1.2547 1.4221 1.4201 1.3776 1.3787 1.3949 1.3949 1.3947 1.0876 1.3949 1.0856 1.087 1.4543 1.3947 1.3949 1.3948 1.087 1.395 1.0868 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|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 A46 10 4 4 5 6 6 7 2 2 11 8 8 10 9 9 13 11 11 12 10 10 15 12 12 14 17 17 18 2 2 3 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 5 11 11 7 12 12 11 14 14 10 13 13 13 15 15 12 23 23 15 24 24 14 25 25 18 19 19 3 16 16 20 26 26 21 27 27 22 28 28 22 29 29 20 21 21 114.1653 122.2054 118.8989 118.8957 122.0402 118.9749 118.9849 119.8501 117.69 122.4598 121.9469 119.2772 118.7759 120.0172 119.98 120.0029 120.0023 120.1593 119.8384 118.7598 121.2541 119.986 119.9992 122.0426 117.9581 119.9864 120.0046 120.009 124.5706 111.0472 124.3808 119.9994 120.9292 119.071 119.9962 121.666 118.3331 120.0051 119.202 120.7928 119.9955 119.2164 120.7879 120.0085 119.9967 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 17 17 10 10 4 4 5 5 6 6 7 7 2 2 14 14 2 2 11 11 8 8 10 10 9 9 15 15 9 9 13 13 10 10 24 24 18 18 19 19 17 17 19 19 17 17 18 18 16 16 26 26 16 16 27 27 18 18 28 28 19 19 29 29 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 17 17 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 14 3 16 10 13 10 13 13 15 13 15 8 13 8 13 15 24 15 24 12 23 12 23 11 23 11 23 14 25 14 25 12 25 12 25 2 3 2 3 20 26 20 26 21 27 21 27 22 28 22 28 22 29 22 29 1 21 1 21 1 20 1 20 -90.0672 89.9988 0.4227 -179.996 179.9826 -0.0144 -0.0227 179.9804 179.9986 0.013 -0.0358 179.9786 0.0707 -179.9323 -179.9986 -0.0016 179.9428 -0.0013 0.0107 -179.9334 179.9952 0.0076 -0.0019 -179.9894 -179.9895 -0.0019 -0.0039 179.9837 179.9988 -0.0268 0.0132 179.9875 -0.0163 -179.9918 179.9285 -0.0469 -149.5705 30.0118 30.3406 -150.0771 179.9193 0.1356 0.0082 -179.7755 -179.9112 0.8914 -0.0001 -179.1976 -0.0149 -179.9667 179.7728 -0.179 -0.0011 -179.821 179.2228 -0.5971 179.962 0.0136 -0.0869 179.9647 -179.954 -0.0056 -0.137 179.8114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 11325 NPrTT= 59135 LenC2= 9224 LenP2D= 29820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.26D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00497 0.01007 0.01501 0.01881 0.01931 0.01946 0.02086 0.02144 0.02152 0.02153 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02161 0.02167 0.02235 0.02259 0.02334 0.05169 0.07472 0.10146 0.10374 0.14451 0.15821 0.15982 0.16000 0.16000 0.16006 0.16009 0.18585 0.21970 0.22125 0.23124 0.23217 0.23726 0.24685 0.24831 0.24887 0.24982 0.25001 0.25006 0.25010 0.25184 0.25622 0.26523 0.28450 0.31138 0.34457 0.35070 0.35159 0.35163 0.35168 0.35189 0.35270 0.35320 0.39013 0.40112 0.41652 0.42325 0.42450 0.42579 0.43745 0.46100 0.46248 0.46459 0.46476 0.46520 0.46580 0.47300 0.47880 0.50301 0.66164 0.72701 0.81340 0.81504 0.82062 0.87021 RFO step: Lambda=-7.13274304D-08. 1 2 3 0.00161005 0.00000119 0.00000000 0.00000067 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.42977 2.64011 2.74989 2.34746 2.43213 2.43783 2.43854 2.43511 2.80996 2.80747 2.69700 2.67418 2.66236 2.65209 2.67043 2.06578 2.65069 2.06610 2.06496 2.78851 2.68561 2.68289 2.65880 2.06840 2.66132 2.06452 2.66697 2.06588 2.66600 2.06590 2.08893 2.16739 2.05200 2.06315 2.17482 2.05023 2.05814 2.18731 2.01902 2.07626 2.14977 2.02995 2.10230 2.07450 2.07973 2.12895 2.07486 2.09672 2.11156 2.11475 2.05377 2.11460 2.06877 2.08821 2.12611 2.05272 2.13631 2.09410 2.11357 1.93192 2.23620 2.09997 2.07945 2.10375 2.09635 2.08934 2.09747 2.07019 2.11054 2.10245 2.07350 2.10946 2.10022 2.07589 2.07504 2.13225 -0.94470 2.23453 -0.21737 2.97845 2.88992 -0.30347 -0.28859 2.80121 -3.13748 0.00068 0.00367 -3.14135 -0.04552 -3.13325 3.05730 -0.03043 3.11587 -0.03782 0.00938 3.13887 -3.06402 0.06728 0.02728 -3.12460 3.13492 0.00371 -0.00314 -3.13435 3.12767 0.00065 -0.01747 3.13870 0.01407 3.14076 -3.11500 0.01169 3.04599 -0.03657 -0.10782 3.09280 3.13456 -0.00133 0.00487 -3.13101 -3.13310 0.00134 -0.00401 3.13043 -0.00148 -3.14025 3.13433 -0.00444 -0.00022 3.13799 -3.13462 0.00359 3.14094 -0.00286 -0.00346 3.13593 -3.14009 0.00371 0.00488 -3.13451 -0.00004 0.00006 -0.00012 0.00002 0.00002 0.00005 0.00003 0.00005 0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00014 -0.00017 0.00005 0.00001 0.00002 -0.00001 0.00002 0.00015 0.00007 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00000 0.00001 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00005 0.00003 0.00005 -0.00008 0.00004 -0.00002 -0.00002 -0.00007 0.00002 0.00005 -0.00004 0.00011 -0.00006 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00006 -0.00004 0.00000 0.00009 -0.00008 0.00011 -0.00009 -0.00002 0.00006 -0.00001 -0.00006 0.00000 0.00007 -0.00007 0.00002 0.00003 -0.00005 0.00006 -0.00005 -0.00001 0.00003 -0.00005 0.00002 0.00003 0.00005 -0.00008 -0.00034 -0.00049 0.00051 0.00070 0.00033 0.00037 0.00030 0.00034 -0.00048 -0.00045 -0.00049 -0.00046 -0.00031 -0.00036 -0.00016 -0.00021 0.00035 0.00033 0.00021 0.00020 0.00000 -0.00001 0.00005 0.00004 0.00014 0.00015 0.00011 0.00012 -0.00014 -0.00013 -0.00011 -0.00010 -0.00006 -0.00007 -0.00004 -0.00005 -0.00150 -0.00129 -0.00174 -0.00153 -0.00020 -0.00015 0.00004 0.00009 0.00028 0.00027 0.00004 0.00003 -0.00009 -0.00009 -0.00014 -0.00014 -0.00006 -0.00009 -0.00005 -0.00008 0.00010 0.00006 0.00011 0.00007 -0.00003 0.00001 0.00000 0.00004 -0.00005 0.00011 -0.00033 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00008 -0.00004 0.00002 -0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00009 0.00008 -0.00015 0.00008 -0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00010 0.00005 -0.00003 -0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00000 0.00010 0.00004 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00039 -0.00024 0.00054 0.00031 -0.00056 -0.00051 -0.00038 -0.00033 -0.00043 -0.00043 -0.00045 -0.00045 0.00035 0.00030 0.00019 0.00014 -0.00026 -0.00022 -0.00012 -0.00008 -0.00009 -0.00010 -0.00004 -0.00005 -0.00009 -0.00008 -0.00009 -0.00008 0.00012 0.00013 0.00012 0.00013 -0.00001 -0.00002 -0.00005 -0.00006 -0.00019 -0.00045 -0.00012 -0.00038 0.00008 0.00005 0.00002 -0.00001 -0.00008 -0.00013 -0.00001 -0.00006 0.00001 0.00003 0.00004 0.00006 -0.00002 0.00003 0.00003 0.00008 -0.00006 -0.00004 -0.00008 -0.00006 0.00006 0.00004 0.00001 -0.00001 -0.00012 0.00025 -0.00050 0.00007 -0.00001 0.00001 0.00000 0.00004 0.00017 0.00010 0.00000 -0.00012 -0.00006 0.00003 -0.00006 0.00001 0.00010 0.00000 0.00000 0.00010 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00013 0.00011 -0.00010 -0.00001 0.00001 0.00001 -0.00003 -0.00009 0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00004 0.00007 -0.00003 -0.00003 0.00004 -0.00001 0.00010 -0.00008 -0.00002 0.00016 0.00003 -0.00018 0.00000 0.00006 -0.00007 0.00002 0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00004 -0.00004 0.00001 0.00004 0.00004 -0.00008 -0.00073 -0.00074 0.00105 0.00101 -0.00024 -0.00014 -0.00008 0.00001 -0.00091 -0.00088 -0.00095 -0.00091 0.00004 -0.00007 0.00004 -0.00007 0.00009 0.00011 0.00010 0.00012 -0.00009 -0.00011 0.00001 -0.00001 0.00005 0.00007 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00007 -0.00009 -0.00009 -0.00011 -0.00169 -0.00173 -0.00186 -0.00191 -0.00012 -0.00009 0.00006 0.00008 0.00020 0.00015 0.00002 -0.00003 -0.00008 -0.00007 -0.00010 -0.00009 -0.00008 -0.00005 -0.00002 0.00000 0.00004 0.00003 0.00003 0.00001 0.00004 0.00005 0.00001 0.00003 3.42964 2.64036 2.74939 2.34753 2.43212 2.43784 2.43854 2.43514 2.81013 2.80757 2.69700 2.67406 2.66230 2.65212 2.67037 2.06579 2.65079 2.06609 2.06495 2.78861 2.68556 2.68290 2.65882 2.06840 2.66132 2.06453 2.66699 2.06589 2.66602 2.06591 2.08880 2.16750 2.05191 2.06314 2.17483 2.05024 2.05811 2.18722 2.01904 2.07632 2.14977 2.02996 2.10229 2.07446 2.07972 2.12900 2.07483 2.09672 2.11159 2.11471 2.05384 2.11457 2.06874 2.08825 2.12609 2.05282 2.13622 2.09408 2.11373 1.93194 2.23602 2.09997 2.07951 2.10369 2.09637 2.08935 2.09744 2.07024 2.11050 2.10244 2.07353 2.10942 2.10023 2.07593 2.07509 2.13217 -0.94544 2.23379 -0.21632 2.97946 2.88968 -0.30361 -0.28867 2.80122 -3.13839 -0.00020 0.00273 3.14092 -0.04548 -3.13332 3.05734 -0.03050 3.11597 -0.03771 0.00947 3.13899 -3.06411 0.06717 0.02729 -3.12462 3.13497 0.00378 -0.00312 -3.13431 3.12765 0.00065 -0.01746 3.13873 0.01400 3.14067 -3.11509 0.01158 3.04430 -0.03831 -0.10968 3.09089 3.13444 -0.00142 0.00493 -3.13093 -3.13290 0.00148 -0.00398 3.13040 -0.00155 -3.14032 3.13423 -0.00453 -0.00029 3.13794 -3.13464 0.00359 3.14098 -0.00284 -0.00343 3.13594 -3.14005 0.00377 0.00489 -3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.006806 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.195981e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 6 7 8 9 10 10 11 12 12 13 14 14 15 16 16 16 18 18 19 19 20 20 21 21 22 10 17 17 8 8 9 9 11 12 11 14 13 13 15 23 15 24 25 17 18 19 20 26 21 27 22 28 22 29 1.815 1.3971 1.4552 1.2422 1.287 1.29 1.2904 1.2886 1.487 1.4857 1.4272 1.4151 1.4089 1.4034 1.4131 1.0932 1.4027 1.0933 1.0927 1.4756 1.4212 1.4197 1.407 1.0945 1.4083 1.0925 1.4113 1.0932 1.4108 1.0932 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A46 10 4 4 5 6 6 7 2 2 11 8 8 10 9 9 13 11 11 12 10 10 15 12 12 14 17 17 18 2 2 3 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 5 11 11 7 12 12 11 14 14 10 13 13 13 15 15 12 23 23 15 24 24 14 25 25 18 19 19 3 16 16 20 26 26 21 27 27 22 28 28 22 29 29 20 21 21 119.6868 124.1825 117.5711 118.2096 124.6081 117.4694 117.9225 125.3239 115.6813 118.9607 123.1725 116.3078 120.4528 118.8599 119.1598 121.9801 118.8809 120.1331 120.9833 121.1664 117.6725 121.1574 118.5319 119.6457 121.817 117.6119 122.4013 119.9831 121.0987 110.6908 128.1247 120.3195 119.1436 120.5361 120.1121 119.7106 120.176 118.6131 120.9252 120.4616 118.8026 120.8631 120.334 118.9397 118.8913 122.1689 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 17 17 10 10 4 4 5 5 6 6 7 7 2 2 14 14 2 2 11 11 8 8 10 10 9 9 15 15 9 9 13 13 10 10 24 24 18 18 19 19 17 17 19 19 17 17 18 18 16 16 26 26 16 16 27 27 18 18 28 28 19 19 29 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 17 17 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 14 3 16 10 13 10 13 13 15 13 15 8 13 8 13 15 24 15 24 12 23 12 23 11 23 11 23 14 25 14 25 12 25 12 25 2 3 2 3 20 26 20 26 21 27 21 27 22 28 22 28 22 29 22 29 1 21 1 21 1 20 1 -54.1276 128.029 -12.4544 170.6525 165.5799 -17.3875 -16.535 160.4975 -179.7646 0.0387 0.2105 180.0138 -2.6081 -179.5222 175.1706 -1.7435 178.5265 -2.167 0.5374 179.8439 -175.5557 3.8547 1.5631 -179.0266 179.6176 0.2124 -0.1799 -179.5851 179.2022 0.0374 -1.0009 179.8343 0.8062 179.9521 -178.4761 0.6698 174.5223 -2.0955 -6.1775 177.2047 179.5972 -0.076 0.2793 -179.3938 -179.5136 0.0765 -0.2295 179.3606 -0.0846 -179.9232 179.584 -0.2546 -0.0123 179.7936 -179.6005 0.2054 179.9624 -0.1641 -0.1982 179.6753 -179.9137 0.2128 0.2794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.60189999999983 AuxInfo=1/0/N:18,19,20,21,15,14,13,16,22,12,11,10,17,1,9,8,3,6,7,4,5,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:29ClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;s6s7;s2;s8s10;s9;s11s12;s10;s12s14;;s2s3s16;s16;s16;s18;s19;s1s20s21;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.594218 0.000000 6.742765 2.331460 0.000000 9.348688 4.078317 4.660729 0.000000 7.184029 2.468325 3.386830 2.195377 0.000000 12.776638 6.272846 6.627540 6.207228 7.025457 0.000000 12.802084 6.282321 6.634230 4.806876 6.216903 2.195204 0.000000 8.358732 2.825697 3.631061 1.253764 1.253842 5.980682 5.002292 0.000000 12.136027 5.572985 5.975200 4.992948 5.982261 1.254743 1.254664 4.868688 0.000000 7.979791 1.397481 2.680558 3.569090 2.757872 4.907810 4.908005 2.448183 4.175692 0.000000 8.742651 2.401516 3.299776 2.306014 2.306043 4.721621 4.122287 1.422127 3.714570 1.377625 0.000000 10.720822 4.152868 4.700173 4.107267 4.721165 2.305988 2.306040 3.710424 1.420139 2.755553 2.416069 0.000000 10.116005 3.668912 4.287923 2.712781 3.563914 3.570077 2.728184 2.430695 2.438170 2.386120 1.394868 1.394936 0.000000 8.702897 2.375762 3.286602 4.721929 4.136401 4.121281 4.721431 3.722113 3.714091 1.378660 2.416044 2.415850 2.789663 0.000000 10.081693 3.652188 4.277757 4.933339 4.949092 2.727136 3.569558 4.211883 2.437514 2.386830 2.789832 1.394706 2.415936 1.394889 0.000000 4.510454 2.347632 2.384477 5.532875 3.498860 8.353631 8.371169 4.382636 7.688911 3.621757 4.439440 6.289770 5.748639 4.404489 5.721711 0.000000 5.964758 1.393213 1.239145 4.578876 2.866071 6.951636 6.963966 3.396868 6.274206 2.342665 3.176181 4.891941 4.401838 3.148028 4.381582 1.454305 0.000000 3.999934 3.590276 2.914492 6.071406 4.104201 9.375274 9.250427 5.071264 8.659774 4.753906 5.363224 7.297985 6.651069 5.598226 6.841960 1.394661 2.467287 0.000000 3.999908 2.733672 3.574622 6.286408 4.172578 8.841220 9.010480 5.095062 8.252627 4.106926 5.078487 6.838603 6.393650 4.741208 6.129240 1.394902 2.467721 2.415942 0.000000 2.703268 4.715107 4.288977 7.212514 5.159187 10.695675 10.591586 6.243609 9.992762 5.986185 6.626088 8.612157 7.953749 6.809052 8.106794 2.415765 3.746381 1.394833 2.789705 0.000000 2.703133 4.100720 4.762422 7.394458 5.213783 10.230906 10.382786 6.263010 9.642182 5.486600 6.397891 8.226603 7.739873 6.124020 7.515128 2.416054 3.746816 2.789826 1.394970 2.416053 0.000000 1.720729 4.918945 5.048723 7.805683 5.637990 11.080968 11.104033 6.762907 10.432995 6.291834 7.070392 9.021045 8.431956 7.031828 8.399670 2.789725 4.244029 2.416070 2.416095 1.394932 1.394959 0.000000 10.815157 4.554128 5.057059 2.401540 3.901491 3.909933 2.419857 2.653775 2.661949 3.375873 2.157053 2.153701 1.087597 3.877257 3.400451 6.527605 5.225040 7.315222 7.231605 8.608469 8.537612 9.154019 0.000000 8.342941 2.609703 3.473231 5.684866 4.799381 4.779118 5.681209 4.599396 4.588570 2.152273 3.399893 3.399512 3.875261 1.085598 2.153575 4.277878 3.230707 5.525904 4.419071 6.633369 5.744189 6.725582 4.962854 0.000000 10.725639 4.506947 5.021640 6.003583 6.007424 2.460033 3.945969 5.298445 2.698764 3.361111 3.876322 2.176098 3.414319 2.132826 1.086987 6.457602 5.170432 7.596153 6.780542 8.830714 8.139895 9.069844 4.316547 2.447147 0.000000 4.848144 3.961258 2.697724 5.853529 4.137005 9.268275 9.023182 4.979247 8.514254 4.904172 5.329251 7.218387 6.523319 5.775107 6.892309 2.164496 2.700110 1.087004 3.407177 2.144888 3.876723 3.394783 7.098429 5.829827 7.671697 0.000000 4.839937 2.470223 3.874317 6.266873 4.278353 8.289831 8.594680 5.043254 7.772753 3.732608 4.824058 6.379151 6.063893 4.197358 5.578375 2.172209 2.713419 3.411658 1.086781 3.876101 2.136829 3.389418 6.962578 3.791011 6.165657 4.322505 0.000000 2.866494 5.667858 4.969075 7.806998 5.858399 11.511226 11.323953 6.938389 10.780803 6.879733 7.418956 9.427733 8.719290 7.731061 8.986316 3.395392 4.611946 2.146301 3.876635 1.087005 3.406427 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2.454508 2.832537 1.413133 2.463183 1.402683 0.000000 4.615251 2.410884 2.446204 5.400261 3.436826 8.698703 8.570874 4.291967 7.962780 3.715625 4.457712 6.487321 5.838751 4.718333 6.040171 0.000000 6.089841 1.455178 1.242222 4.306444 2.712317 7.354422 7.175548 3.191653 6.584188 2.466401 3.144833 5.128311 4.478460 3.559448 4.782753 1.475617 0.000000 4.093077 3.723746 2.915179 6.075590 4.278166 9.818758 9.577986 5.146505 9.044769 4.926168 5.512498 7.599491 6.869221 5.947200 7.226405 1.421164 2.478119 0.000000 4.094931 2.758759 3.708306 6.136974 3.966726 9.067883 9.092401 4.940023 8.409956 4.134699 5.019857 6.928076 6.385439 4.982376 6.349465 1.419723 2.537364 2.460070 0.000000 2.786528 4.862082 4.320817 7.283064 5.352991 11.111852 10.908809 6.358796 10.359337 6.156790 6.790267 8.896767 8.173488 7.134613 8.462995 2.453185 3.779827 1.406978 2.840980 0.000000 2.785427 4.165971 4.893003 7.334289 5.105684 10.452160 10.483755 6.191821 9.808190 5.541229 6.395109 8.328589 7.769841 6.349658 7.724994 2.450539 3.818452 2.836515 1.408312 2.470267 0.000000 1.814954 5.011783 5.112456 7.819384 5.681279 11.373296 11.294178 6.785734 10.677203 6.387461 7.142325 9.193104 8.543290 7.281096 8.656015 2.800299 4.275003 2.423468 2.426551 1.411300 1.410788 0.000000 10.985410 4.674775 4.891346 2.383719 3.900334 3.987183 2.447293 2.646271 2.707823 3.452706 2.173985 2.178110 1.093166 3.919960 3.454111 6.555522 5.216797 7.487917 7.159325 8.790698 8.511558 9.221527 0.000000 8.675283 2.545340 4.200996 5.782086 4.956514 4.852504 5.780975 4.710151 4.675129 2.152908 3.427496 3.424372 3.919656 1.093332 2.179411 4.651906 3.719372 5.886135 4.758398 6.966367 6.039933 7.007436 5.012792 0.000000 11.137112 4.565905 5.793778 6.077250 6.151295 2.429707 3.978692 5.407116 2.699991 3.453591 3.924942 2.172234 3.442890 2.185802 1.092728 6.887681 5.688143 8.076609 7.122401 9.280420 8.460142 9.425769 4.343097 2.544491 0.000000 4.964074 4.083153 2.594673 5.868986 4.407184 9.765166 9.413663 5.097867 8.954118 5.087090 5.512783 7.566577 6.789750 6.126451 7.304897 2.175507 2.661452 1.094548 3.445651 2.177732 3.930896 3.424003 7.329613 6.167813 8.172156 0.000000 4.958740 2.386219 4.009456 5.990012 3.867498 8.397730 8.532945 4.733603 7.797521 3.648730 4.619625 6.339423 5.909367 4.362074 5.699515 2.178675 2.767872 3.447900 1.092499 3.933416 2.173396 3.422000 6.736341 4.116828 6.429086 4.343170 0.000000 2.916208 5.847312 4.998936 7.963285 6.165202 11.995355 11.727388 7.143371 11.221682 7.094637 7.654712 9.779218 9.016708 8.085375 9.388318 3.449823 4.657865 2.180745 3.934091 1.093215 3.456133 2.179729 9.580370 7.931631 10.209357 2.524928 5.026545 0.000000 2.912251 4.810044 5.855578 8.046474 5.784603 10.902907 11.025002 6.881092 10.314264 6.137614 7.031106 8.855779 8.366014 6.837824 8.193232 3.447285 4.714184 3.929613 2.181306 3.455335 1.093229 2.177919 9.126907 6.458594 8.867640 5.024041 2.518288 4.350527 0.000000 0.8115385 0.0948696 0.0894469 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= 221 222 222 222 222 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 59135 LenC2= 9133 LenP2D= 29433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 222 222 222 222 222 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1518.30818437526 -1517.71554320117 0.592641174090 -1516.56177798494 1.153765216235 -1518.62398179653 -2.062203811591 -1518.74109614673 -0.117114350205 -1518.70742612405 0.033670022687 -1518.87487679978 -0.167450675729 -1518.92376121009 -0.048884410311 -1518.92339760864 0.000363601449 -1518.92514859549 -0.001750986854 -1518.92554506010 -0.000396464609 -1518.92555849906 -0.000013438957 -1518.92557208541 -0.000013586351 -1518.92556660768 0.000005477730 -1518.92557244417 -0.000005836494 -1518.92557278620 -0.000000342025 -1518.92557291284 -0.000000126643 -1518.92557293759 -0.000000024753 -1518.92557294118 -0.000000003589 -1518.92557294172 -0.000000000540 -1518.92557294173 -0.000000000009 -1518.92557294174 -0.000000000008 -1518.92557294 22 1.514748313163e+03 -7.167690487696e+03 2.335259326940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24056067e+00 -1.51172836e+00 6.40671485e-01 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 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.042156478 0.001282198 0.007820601 -0.004563144 -0.015749589 0.011613075 -0.015750790 0.002336183 -0.010549965 -0.035515574 0.036219937 -0.005161687 0.047404855 0.004340164 0.004852535 -0.013708033 -0.048412866 0.000013640 -0.017999143 0.046447655 -0.003971197 0.002957382 0.006767610 -0.000689105 -0.009491148 0.001607176 -0.001503138 0.029203432 -0.009631601 0.007219594 -0.029762910 -0.009013296 -0.003043307 0.032083603 0.003582592 0.004034033 -0.012100886 0.013053105 -0.001295198 -0.014052672 -0.012071095 0.000287984 0.002778412 -0.021535883 0.002011081 -0.005997098 -0.001348427 0.006676003 0.019821076 0.001969760 -0.013604876 0.004616332 0.004370520 -0.012004518 0.005327897 -0.004920114 0.012923877 0.003195340 0.006460187 -0.011642208 0.000183266 -0.007210697 0.011723694 -0.026141436 -0.000743053 -0.004496945 -0.001464382 0.004034371 -0.000302795 0.004955714 -0.002041067 0.000197221 -0.007177940 -0.001117674 -0.001128233 -0.004077895 0.000938600 -0.003395080 -0.005007498 0.000018168 0.001856098 0.004408118 0.002062387 -0.002069680 0.003718643 -0.001695250 0.003628497 0.048412866 0.014860595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1518.95998051771 -1518.96006414402 -0.000083626317 -1518.96006310428 0.000001039746 -1518.96008302380 -0.000019919518 -1518.96003724369 0.000045780108 -1518.96008061063 -0.000043366944 -1518.96008467035 -0.000004059722 -1518.96008469432 -0.000000023963 -1518.96008471831 -0.000000023990 -1518.96008472027 -0.000000001967 -1518.96008472048 -0.000000000203 -1518.96008472055 -0.000000000070 -1518.96008472 12 1.513091656622e+03 -7.097962755147e+03 2.301603939410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728863 -18.854520 -18.824884 -18.824772 -18.822345 -18.822231 -18.802477 -14.238135 -14.233796 -10.072379 -10.041325 -10.016618 -10.008357 -10.001636 -9.977990 -9.976112 -9.969949 -9.962359 -9.952764 -9.951934 -9.950766 -9.950494 -9.207849 -7.033640 -7.020058 -7.019306 -1.136643 -1.132614 -1.055119 -0.986439 -0.980364 -0.977797 -0.860989 -0.841744 -0.798294 -0.789570 -0.765925 -0.724642 -0.722160 -0.685651 -0.680836 -0.621420 -0.608938 -0.596430 -0.572267 -0.550119 -0.525382 -0.519140 -0.503494 -0.495797 -0.493431 -0.488954 -0.469150 -0.463894 -0.454195 -0.452794 -0.450712 -0.443856 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97475 1.01017 1.09140 0.92777 1.78270 1.80233 1.80233 0.22874 0.22766 0.22725 0.66956 0.91441 0.91911 0.56870 0.96595 0.94276 1.13233 0.85930 0.94283 0.91639 0.99403 1.26170 1.17970 0.20208 0.42199 0.39358 1.13254 0.85910 0.97853 0.86076 1.26440 1.04147 1.06892 0.37452 0.34501 0.25865 1.13278 0.85879 0.99419 0.93230 1.19497 1.04999 1.03649 0.35523 0.27092 0.35032 1.13277 0.85879 0.99144 0.93967 0.89161 1.37452 1.01868 0.18828 0.44564 0.34583 1.13277 0.85880 0.99297 0.92958 1.26696 0.97924 1.03677 0.39081 0.23924 0.36762 1.13277 0.85880 0.99375 0.93008 1.27868 0.96985 1.03361 0.39524 0.23044 0.36335 1.15965 0.83048 0.89343 0.64606 0.95841 0.98601 0.96550 0.10270 0.15562 0.27457 1.15966 0.83047 0.89498 0.64256 1.00210 0.94425 0.96418 0.17876 0.04975 0.31056 1.17444 0.81392 0.77698 0.30231 0.77509 0.95148 0.80163 -0.06499 -0.00045 0.17084 1.17434 0.81388 0.76123 0.37288 0.91110 0.80883 0.86311 -0.18781 -0.08452 0.22397 1.17437 0.81396 0.76687 0.37262 0.77815 0.95421 0.84892 -0.07641 -0.29460 0.22400 1.17435 0.81393 0.75507 0.62312 0.91885 0.97486 0.72804 0.18081 0.14666 0.18560 1.17436 0.81406 0.75400 0.56787 0.92545 0.93191 0.76873 0.02056 0.10928 0.23229 1.17440 0.81403 0.75962 0.56701 0.93390 0.94906 0.72474 0.12333 0.12061 0.20045 1.17430 0.81395 0.75334 0.45509 0.88021 0.83627 0.90977 -0.09844 0.15553 -0.17332 1.17468 0.81373 0.80961 0.26719 0.89504 0.73816 0.79142 0.10639 0.13941 0.12644 1.17441 0.81400 0.75776 0.56115 0.91609 0.76615 0.91907 0.03381 0.20115 0.17984 1.17441 0.81399 0.75760 0.56757 0.93713 0.76475 0.89981 0.07432 0.20377 0.12374 1.17437 0.81408 0.75390 0.52965 0.93518 0.79489 0.88950 0.06646 0.19483 0.04868 1.17437 0.81408 0.75397 0.52005 0.90789 0.79690 0.91435 -0.04126 0.20525 0.14715 1.17455 0.81396 0.75759 0.63666 0.76989 0.82668 0.92406 -0.03747 0.20306 0.03318 0.49504 0.16789 0.50763 0.21638 0.50401 0.19645 0.50904 0.21365 0.51073 0.21248 0.50988 0.22291 0.51008 0.22530 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O O O O N N C C C C C C C C C C C C C H H H H H H H -0.023424 -0.303932 -0.183891 -0.175971 -0.187217 -0.194763 -0.186569 0.027567 0.022725 0.298745 0.342996 0.437884 -0.501298 -0.298503 -0.367143 0.293304 0.137941 -0.323438 -0.317095 -0.201553 -0.192750 -0.102153 0.337063 0.275990 0.299544 0.277311 0.276796 0.267206 0.264628 0.00000 1.57108541e+00 -1.65706496e+00 3.91090121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9933 -4.2118 0.9941 5.8885 -157.8934 -136.3349 -127.8600 2.3857 -4.3872 -2.9095 -17.1973 4.3612 12.8361 2.3857 -4.3872 -2.9095 65.0659 -35.0100 -5.3945 -49.1534 25.2721 -25.9957 -34.4817 2.7624 -1.7594 -18.0055 -14430.9071 -1248.1965 -502.7068 -55.3150 -180.4465 57.5485 61.4111 -47.5144 52.3764 -2359.6140 -2005.9018 -280.0896 -42.1432 -20.0531 -7.2013 0 -1518.9600847 8.654E-9 3.189E-5 -12.7857414,3.2424249,9.5433165,1.7737212,-3.2617517,-2.1631512 C01 [X(C13H7Cl1N2O6)] 1.5710854 -1.657065 0.3910901 @ -0.000038327 -0.000001816 -0.000008863 0.000139436 0.000033904 -0.000056260 0.000007170 0.000025309 -0.000021101 -0.000020219 0.000002017 -0.000018237 0.000045570 0.000004949 0.000008746 -0.000018422 -0.000024947 -0.000000497 -0.000021140 0.000044883 0.000007362 -0.000016163 0.000014663 0.000022352 0.000027398 -0.000012802 -0.000010225 -0.000078874 -0.000040273 -0.000025627 -0.000028521 -0.000001634 -0.000007307 0.000031289 -0.000014110 0.000007037 0.000012594 0.000010445 -0.000004812 0.000050066 0.000032595 -0.000001577 -0.000037154 0.000004400 0.000005205 0.000028440 0.000007248 -0.000028128 -0.000114052 -0.000073123 0.000107650 -0.000015108 -0.000014175 0.000006138 0.000008654 -0.000000861 0.000012386 -0.000011960 -0.000005019 0.000003571 -0.000021419 0.000003428 -0.000007274 0.000066784 -0.000003487 0.000011042 0.000002682 0.000007636 0.000001034 -0.000002772 -0.000000194 0.000001024 -0.000001530 0.000004597 -0.000002498 0.000006205 0.000000436 -0.000001122 -0.000001305 0.000000575 0.000000463 0.000001391 -0.000000822 -0.000002025 -0.000000715 -0.000003822 0.000001543 315.60189999999983 AuxInfo=1/0/N:18,19,20,21,15,14,13,16,22,12,11,10,17,1,9,8,3,6,7,4,5,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:29ClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;s6s7;s2;s8s10;s9;s11s12;s10;s12s14;;s2s3s16;s16;s16;s18;s19;s1s20s21;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000036237 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H7ClN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.60189999999983 0 1 AuxInfo=1/0/N:18,19,20,21,15,14,13,16,22,12,11,10,17,1,9,8,3,6,7,4,5,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:29ClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;s6s7;s2;s8s10;s9;s11s12;s10;s12s14;;s2s3s16;s16;s16;s18;s19;s1s20s21;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21606.inp" -scrdir="/scratch/" chk=000036237-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036237 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 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 0 0 0 0 0 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 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| 0.000105 0.000038 0.043988 0.009224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.522794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1764.3070922724 242 568 242 82 82 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.60189999999983 AuxInfo=1/0/N:18,19,20,21,15,14,13,16,22,12,11,10,17,1,9,8,3,6,7,4,5,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:29ClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;s6s7;s2;s8s10;s9;s11s12;s10;s12s14;;s2s3s16;s16;s16;s18;s19;s1s20s21;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.782341 0.000000 6.897906 2.351173 0.000000 9.500606 4.305657 3.935320 0.000000 7.343443 2.777163 2.950703 2.277343 0.000000 13.134140 6.366384 7.203480 6.280770 7.137255 0.000000 13.076497 6.415584 6.848187 4.802746 6.256696 2.283535 0.000000 8.505052 3.050875 3.081564 1.287026 1.290045 6.083801 5.038989 0.000000 12.456433 5.689061 6.371137 5.035213 6.068070 1.290420 1.288603 4.944988 0.000000 8.164842 1.397088 2.803613 3.683550 2.897697 5.023337 5.029847 2.563259 4.295874 0.000000 8.920382 2.508879 3.110073 2.374672 2.385118 4.796193 4.176311 1.486966 3.777620 1.427190 0.000000 10.971763 4.203845 5.012021 4.135760 4.775995 2.375073 2.379203 3.753938 1.485650 2.810241 2.421662 0.000000 10.323455 3.773569 4.280671 2.734000 3.605390 3.639260 2.767946 2.460258 2.487866 2.461693 1.408861 1.403423 0.000000 9.017039 2.380751 3.866926 4.819232 4.290895 4.172618 4.799014 3.835995 3.778662 1.415116 2.448526 2.420336 2.826798 0.000000 10.402072 3.686519 4.869888 5.018229 5.075067 2.770865 3.653013 4.315707 2.499994 2.454508 2.832537 1.413133 2.463182 1.402683 0.000000 4.615251 2.410884 2.446203 5.400261 3.436826 8.698703 8.570874 4.291968 7.962780 3.715625 4.457712 6.487321 5.838751 4.718333 6.040172 0.000000 6.089841 1.455178 1.242222 4.306444 2.712317 7.354422 7.175548 3.191653 6.584188 2.466400 3.144833 5.128311 4.478460 3.559448 4.782753 1.475617 0.000000 4.093078 3.723746 2.915179 6.075590 4.278166 9.818758 9.577985 5.146505 9.044769 4.926167 5.512498 7.599490 6.869221 5.947200 7.226405 1.421163 2.478119 0.000000 4.094931 2.758759 3.708306 6.136974 3.966727 9.067883 9.092401 4.940023 8.409957 4.134699 5.019857 6.928076 6.385440 4.982377 6.349465 1.419723 2.537364 2.460069 0.000000 2.786528 4.862081 4.320817 7.283063 5.352990 11.111852 10.908808 6.358796 10.359336 6.156790 6.790266 8.896766 8.173488 7.134613 8.462994 2.453185 3.779826 1.406978 2.840980 0.000000 2.785428 4.165970 4.893003 7.334289 5.105683 10.452160 10.483755 6.191821 9.808189 5.541228 6.395108 8.328588 7.769841 6.349658 7.724994 2.450539 3.818452 2.836515 1.408311 2.470267 0.000000 1.814954 5.011784 5.112457 7.819384 5.681280 11.373296 11.294178 6.785735 10.677203 6.387461 7.142326 9.193104 8.543291 7.281097 8.656015 2.800299 4.275003 2.423468 2.426551 1.411301 1.410788 0.000000 10.985410 4.674774 4.891346 2.383718 3.900334 3.987183 2.447293 2.646270 2.707824 3.452706 2.173985 2.178110 1.093166 3.919960 3.454111 6.555521 5.216796 7.487916 7.159325 8.790697 8.511558 9.221527 0.000000 8.675283 2.545340 4.200996 5.782086 4.956514 4.852504 5.780975 4.710152 4.675129 2.152908 3.427496 3.424372 3.919656 1.093332 2.179412 4.651906 3.719372 5.886134 4.758398 6.966367 6.039932 7.007436 5.012792 0.000000 11.137113 4.565906 5.793779 6.077250 6.151295 2.429708 3.978693 5.407118 2.699991 3.453592 3.924942 2.172235 3.442890 2.185802 1.092729 6.887681 5.688144 8.076609 7.122402 9.280420 8.460142 9.425770 4.343097 2.544491 0.000000 4.964074 4.083154 2.594673 5.868987 4.407184 9.765167 9.413663 5.097867 8.954118 5.087090 5.512783 7.566577 6.789751 6.126452 7.304897 2.175507 2.661452 1.094548 3.445651 2.177732 3.930896 3.424003 7.329613 6.167813 8.172157 0.000000 4.958740 2.386219 4.009456 5.990012 3.867498 8.397730 8.532944 4.733603 7.797521 3.648730 4.619625 6.339423 5.909368 4.362075 5.699516 2.178675 2.767872 3.447899 1.092499 3.933416 2.173396 3.422000 6.736341 4.116828 6.429086 4.343170 0.000000 2.916208 5.847312 4.998936 7.963285 6.165202 11.995355 11.727388 7.143371 11.221682 7.094637 7.654712 9.779217 9.016708 8.085376 9.388318 3.449823 4.657865 2.180745 3.934090 1.093215 3.456133 2.179729 9.580370 7.931631 10.209357 2.524928 5.026545 0.000000 2.912251 4.810044 5.855579 8.046474 5.784604 10.902907 11.025002 6.881093 10.314264 6.137614 7.031107 8.855779 8.366015 6.837825 8.193233 3.447286 4.714184 3.929613 2.181306 3.455335 1.093229 2.177919 9.126907 6.458594 8.867641 5.024041 2.518288 4.350527 0.000000 C13H7ClN2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.60189999999983 AuxInfo=1/0/N:18,19,20,21,15,14,13,16,22,12,11,10,17,1,9,8,3,6,7,4,5,2/E:(1,2)(3,4)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1,21.1/rA:29ClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;s6s7;s2;s8s10;s9;s11s12;s10;s12s14;;s2s3s16;s16;s16;s18;s19;s1s20s21;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8115386 0.0948696 0.0894469 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= 11325 NPrTT= 59135 LenC2= 9133 LenP2D= 29433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.83D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 222 222 222 222 222 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1518.32662818743 -1517.95166762703 0.374960560399 -1518.69567560429 -0.744007977255 -1518.54150856244 0.154167041849 -1518.80614149759 -0.264632935150 -1518.92042250636 -0.114281008772 -1518.94515857998 -0.024736073624 -1518.95822118689 -0.013062606906 -1518.95918575874 -0.000964571852 -1518.95995303541 -0.000767276671 -1518.96002118866 -0.000068153242 -1518.96002450178 -0.000003313120 -1518.96008999222 -0.000065490444 -1518.96008912497 0.000000867251 -1518.96009000499 -0.000000880023 -1518.96009009232 -0.000000087323 -1518.96009031504 -0.000000222726 -1518.96009032393 -0.000000008885 -1518.96009032663 -0.000000002699 -1518.96009032703 -0.000000000406 -1518.96009032706 -0.000000000026 -1518.96009032711 -0.000000000047 -1518.96009033 22 1.513091656707e+03 -7.097962822829e+03 2.301603983522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654834. IVT= 197596 IEndB= 197596 NGot= 939524096 MDV= 507043595 LenX= 507043595 LenY= 506984590 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= 29403 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439466219. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.46D-14 1.11D-09 XBig12= 9.98D+02 1.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.46D-14 1.11D-09 XBig12= 8.22D+02 7.25D+00. 87 vectors produced by pass 2 Test12= 1.46D-14 1.11D-09 XBig12= 2.05D+00 2.63D-01. 87 vectors produced by pass 3 Test12= 1.46D-14 1.11D-09 XBig12= 3.68D-03 7.70D-03. 86 vectors produced by pass 4 Test12= 1.46D-14 1.11D-09 XBig12= 1.57D-06 1.28D-04. 30 vectors produced by pass 5 Test12= 1.46D-14 1.11D-09 XBig12= 1.83D-10 1.13D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.11D-09 XBig12= 3.60D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 467 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.080 -5.753 163.933 13.513 12.859 108.141 667.069 22.297 427.269 57.488 46.216 220.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2284.700S Fri May 5 04:49:46 2017 -100.72886 -18.85452 -18.82488 -18.82477 -18.82234 -18.82223 -18.80248 -14.23813 -14.23379 -10.07238 -10.04132 -10.01662 -10.00835 -10.00164 -9.97799 -9.97611 -9.96995 -9.96237 -9.95277 -9.95194 -9.95077 -9.95050 -9.20785 -7.03364 -7.02005 -7.01930 -1.13664 -1.13261 -1.05512 -0.98644 -0.98036 -0.97779 -0.86099 -0.84175 -0.79830 -0.78957 -0.76593 -0.72464 -0.72216 -0.68565 -0.68084 -0.62142 -0.60894 -0.59643 -0.57227 -0.55012 -0.52538 -0.51914 -0.50349 -0.49579 -0.49343 -0.48895 -0.46915 -0.46389 -0.45419 -0.45280 -0.45071 -0.44386 -0.43344 -0.42500 -0.42077 -0.41707 -0.40079 -0.38746 -0.37570 -0.36968 -0.36359 -0.34825 -0.32633 -0.31538 -0.29994 -0.29267 -0.29029 -0.28791 -0.28495 -0.27918 -0.27502 -0.27058 -0.26918 -0.26093 -0.25988 -0.25347 -0.16477 -0.15966 -0.12207 -0.09004 -0.07866 -0.07257 -0.03672 -0.03053 0.00401 0.03500 0.04695 0.05908 0.07196 0.08185 0.08967 0.11061 0.11357 0.11769 0.12309 0.12669 0.12907 0.13173 0.14123 0.15139 0.17233 0.17534 0.18024 0.18730 0.19185 0.20643 0.21975 0.22620 0.23789 0.24321 0.24503 0.26261 0.27356 0.27818 0.28612 0.28726 0.29575 0.29779 0.29996 0.30627 0.31609 0.31792 0.32721 0.33393 0.34058 0.34558 0.34608 0.35228 0.35751 0.36179 0.36360 0.37216 0.38054 0.38366 0.38541 0.39967 0.40862 0.42261 0.43169 0.44565 0.45905 0.46084 0.46952 0.47487 0.48330 0.49582 0.50350 0.51354 0.53166 0.53378 0.54577 0.55748 0.57575 0.58262 0.58950 0.59924 0.60392 0.60589 0.62304 0.63326 0.64244 0.65544 0.66308 0.66600 0.67242 0.68198 0.70730 0.71387 0.71960 0.73481 0.75881 0.76759 0.78056 0.79274 0.81210 0.81483 0.84338 0.86023 0.87233 0.88008 0.88715 0.89832 0.91538 0.93531 0.94801 0.95564 0.96494 0.98646 1.01812 1.02311 1.04850 1.06202 1.09109 1.09885 1.15282 1.16343 1.21038 1.24792 1.26990 1.31330 1.34313 1.35765 1.40732 1.43166 1.52696 1.55751 1.67205 1.72173 1.74336 1.80576 5.84964 5.88189 5.88439 8.78415 22.19385 22.25236 22.43093 22.49000 22.52595 22.53006 22.53763 22.58315 22.62357 22.64483 22.66234 22.71220 22.73588 31.30670 31.33313 41.42641 41.43055 41.50247 41.52662 41.53624 41.55683 217.68604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O O O O N N C C C C C C C C C C C C C H H H H H H H -0.023432 -0.303916 -0.183882 -0.176001 -0.187213 -0.194772 -0.186579 0.027594 0.022721 0.298892 0.342929 0.437974 -0.501375 -0.298549 -0.367149 0.293199 0.137887 -0.323342 -0.317202 -0.201563 -0.192724 -0.102136 0.337078 0.275993 0.299555 0.277285 0.276886 0.267215 0.264625 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 21 22 Cl O O O O O O N N C C C C C C C C C C C C C -0.023432 -0.303916 -0.183882 -0.176001 -0.187213 -0.194772 -0.186579 0.027594 0.022721 0.298892 0.342929 0.437974 -0.164297 -0.022556 -0.067594 0.293199 0.137887 -0.046057 -0.040316 0.065652 0.071901 -0.102136 0.00000 -1.57651073e+00 -1.69562307e+00 -8.46749910e-02 3.61080275e+02 -5.75263498e+00 1.63933400e+02 1.35126396e+01 1.28588559e+01 1.08140718e+02 -4.7686 -2.0383 0.0018 0.0021 0.0023 0.3126 19.2957 28.3257 34.0119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2229 28.2996 34.0058 48.8211 55.7122 85.4209 93.4103 121.4080 150.5575 153.3532 160.9192 214.3001 242.7806 275.7871 295.0342 306.9720 334.8781 346.1483 380.1366 407.6209 436.1980 443.9587 470.5312 481.4721 503.7644 523.7249 564.7210 620.9017 631.9453 645.6509 649.2397 672.2790 690.4443 715.5640 727.1444 732.1649 758.1572 763.1542 794.9418 837.7003 850.0784 862.3654 880.5672 948.4600 963.8574 978.4419 987.0391 996.5430 1006.8094 1052.9065 1072.5827 1105.6925 1114.3156 1134.6426 1175.5799 1190.3253 1206.3401 1218.3492 1241.0533 1252.1761 1295.1259 1363.2001 1375.7794 1377.5298 1402.7257 1403.1894 1422.7519 1462.3941 1474.3229 1576.4948 1584.8649 1598.9037 1609.7820 1674.7023 3159.9611 3170.1002 3173.9941 3180.1933 3187.1394 3190.7023 3193.3662 13.3471 7.1833 8.0642 8.8000 12.4893 10.1479 8.5616 10.9326 10.2923 7.3610 10.9800 11.2092 8.7736 8.8369 7.0914 11.0521 12.5193 9.1337 9.5380 2.8882 4.9080 5.5450 3.6052 7.5250 8.3643 5.6247 5.6277 7.1406 8.2023 8.0889 5.1124 8.9909 6.9156 7.1566 7.3012 3.9602 11.4988 5.5181 6.4531 1.2552 1.5640 1.5489 7.8936 9.0492 1.4543 1.3581 1.3685 1.3560 3.6583 2.1548 2.9671 3.3315 1.3349 1.4986 1.8801 1.9594 6.7835 4.9784 2.5670 2.0786 1.2532 6.0708 10.4755 5.1971 7.1876 5.2056 6.2975 2.9117 2.4845 7.9014 8.9619 6.2511 7.4686 12.6312 1.0895 1.0896 1.0897 1.0972 1.0920 1.0972 1.0973 0.0029 0.0034 0.0055 0.0124 0.0228 0.0436 0.0440 0.0949 0.1375 0.1020 0.1675 0.3033 0.3047 0.3960 0.3637 0.6136 0.8272 0.6448 0.8121 0.2827 0.5502 0.6439 0.4703 1.0278 1.2506 0.9090 1.0574 1.6219 1.9299 1.9867 1.2696 2.3941 1.9424 2.1590 2.2745 1.2508 3.8942 1.8935 2.4026 0.5190 0.6659 0.6787 3.6062 4.7962 0.7960 0.7660 0.7855 0.7934 2.1848 1.4075 2.0111 2.3997 0.9766 1.1367 1.5309 1.6357 5.8162 4.3540 2.3294 1.9202 1.2385 6.6469 11.6821 5.8105 8.3326 6.0388 7.5106 3.6688 3.1818 11.5701 13.2627 9.4157 11.4032 20.8723 6.4097 6.4514 6.4682 6.5382 6.5356 6.5812 6.5927 0.3584 0.2195 0.3176 0.1129 0.5612 1.3386 1.7547 1.7346 0.3286 2.2648 6.5708 4.0070 1.8875 4.7131 1.1446 0.4953 0.0455 3.6694 15.2086 0.0358 1.6870 2.3820 13.7115 9.3990 8.5772 27.5803 0.1082 3.6612 3.9576 21.4589 29.6201 30.9376 4.2566 4.0916 25.3129 13.0572 31.8315 20.7676 2.2517 1.9778 48.9453 41.3685 2.5229 897.4091 36.9701 0.3579 0.1800 0.1313 8.6955 134.3120 81.9028 16.8589 8.7269 41.5163 352.9240 45.6789 761.2552 51.0999 35.7759 28.9124 1.8698 103.7874 53.7919 12.1868 33.2296 13.1606 58.4403 79.9014 70.0564 10.3939 38.8537 213.7889 54.1151 284.4229 0.0607 1.0320 0.4843 2.0127 21.5331 0.6170 4.7266 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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