Gaussian 09 GINC-KIMIK2124 CBGUSER 000024369 EM64L-G09RevD.01 28-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 247.03649999999988 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,15,16,7,14,10,1,2,5,4,3/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s7;s3s4s6;s8;s9;s11s12;s5;s1s14;s2s14;s6;s6;s8;s9;s11;s12;s4;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24527.inp" -scrdir="/scratch/" chk=000024369.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 15 16 10 5 10 23 14 7 10 17 18 8 9 11 19 12 20 13 21 13 22 24 15 16 25 26 27 28 1.7705 1.7704 1.2297 1.3496 1.3813 1.0121 1.3 1.5052 1.5135 1.0973 1.0967 1.3881 1.3882 1.3949 1.0864 1.3949 1.0865 1.3946 1.0861 1.395 1.0861 1.086 1.5115 1.513 1.0934 1.0927 1.0939 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 4 7 7 7 10 10 17 6 6 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 5 5 15 1 1 1 14 14 25 2 2 2 14 14 27 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 23 23 14 10 17 18 17 18 18 8 9 9 11 19 19 12 20 20 4 6 6 13 21 21 13 22 22 12 24 24 15 16 16 14 25 26 25 26 26 14 27 28 27 28 28 118.651 119.3332 121.911 117.9581 111.4307 110.5302 109.8753 107.8042 111.3635 105.6652 119.5065 119.5181 120.9754 119.5136 121.084 119.4023 119.5034 121.043 119.4534 125.3584 121.8395 112.7879 120.0042 119.9948 120.001 120.0044 120.0046 119.9909 119.9989 120.0077 119.9934 116.9173 125.9996 117.083 107.7411 108.7134 109.1622 110.5747 111.0993 109.492 108.039 107.8616 110.086 109.5901 113.5405 107.5855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 23 5 5 23 23 4 4 10 10 17 17 18 18 7 7 17 17 18 18 6 6 9 9 6 6 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 5 5 5 16 16 16 5 5 5 15 15 15 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 5 5 10 10 10 10 14 14 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 3 6 3 6 15 16 8 9 8 9 8 9 3 4 3 4 3 4 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 24 12 24 11 24 11 24 1 25 26 1 25 26 2 27 28 2 27 28 179.9972 -3.6516 -0.0027 178.6432 -176.2552 2.3906 178.4305 -1.699 -89.98 89.9978 29.871 -150.1513 146.1007 -33.9216 60.0064 -118.6937 -61.4437 119.8562 -176.9204 4.3796 179.9904 0.0644 0.013 -179.913 -179.9844 -0.1197 -0.007 179.8577 -0.016 -179.9796 179.9113 -0.0523 0.0039 179.9629 -179.8629 0.0961 0.0131 -179.9781 179.9767 -0.0146 -0.0071 179.9842 -179.966 0.0252 88.6874 -29.9914 -151.7849 -91.195 150.1263 28.3328 91.939 -150.7838 -30.4626 -88.1907 29.0865 149.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7041 LenP2D= 22400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.01D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00178 0.00459 0.00704 0.01310 0.01536 0.01628 0.01732 0.02053 0.02129 0.02151 0.02152 0.02179 0.02186 0.02211 0.02284 0.02490 0.04187 0.04645 0.05025 0.05877 0.06356 0.06829 0.07492 0.07692 0.10384 0.13946 0.14469 0.15226 0.15749 0.15974 0.15999 0.16006 0.16046 0.16127 0.16178 0.16348 0.18372 0.19272 0.20901 0.21832 0.22009 0.22724 0.22957 0.23506 0.24212 0.24677 0.24733 0.25488 0.26540 0.30605 0.31374 0.32583 0.33630 0.33977 0.34441 0.34505 0.34528 0.34760 0.35089 0.35221 0.35229 0.35274 0.35300 0.36385 0.38459 0.41124 0.42708 0.42822 0.45943 0.46814 0.47043 0.47696 0.49196 0.53275 0.57943 0.74569 0.87579 RFO step: Lambda=-8.54537663D-08. 1 2 0.00124521 0.00000097 0.00000084 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 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 3.62799 3.64423 2.36536 2.59386 2.67495 1.95058 2.50307 2.87579 2.92090 2.09277 2.08577 2.68180 2.68508 2.67273 2.07305 2.66849 2.07302 2.67093 2.06983 2.67499 2.07057 2.07014 2.82499 2.83763 2.07295 2.07942 2.07310 2.08174 2.09756 2.13173 2.05157 2.07186 2.02963 1.92942 1.94467 1.85552 1.83717 1.85673 2.11412 2.09854 2.07038 2.10804 2.08764 2.08748 2.10684 2.08472 2.09162 2.15924 2.14211 1.98150 2.09595 2.09036 2.09687 2.09738 2.09156 2.09424 2.08778 2.09799 2.09741 2.00985 2.19753 2.07572 1.92352 1.85237 1.80604 1.94042 1.97632 1.95628 1.94108 1.83373 1.81132 1.95905 1.98173 1.92578 3.09617 -0.12038 -0.05747 3.05674 -3.12748 -0.01327 3.06622 -0.08997 -1.75204 1.37049 0.36530 -2.79535 2.42610 -0.73456 -2.72395 0.44472 1.40311 -1.71141 -0.56234 2.60633 3.12018 -0.02919 -0.00266 3.13116 -3.12312 0.02484 -0.00011 -3.13534 0.00267 -3.14013 -3.13115 0.00923 0.00288 -3.13405 3.13809 0.00115 0.00013 3.13736 -3.14025 -0.00302 -0.00288 -3.14011 3.13404 -0.00319 2.03807 -0.01090 -2.23167 -1.09001 -3.13899 0.92342 1.26344 -2.97095 -0.77175 -1.89325 0.15555 2.35475 -0.00006 0.00003 -0.00007 0.00002 0.00008 0.00001 0.00008 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00005 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00006 -0.00003 0.00001 0.00005 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00007 0.00003 -0.00003 0.00010 -0.00001 -0.00019 -0.00011 -0.00015 -0.00007 -0.00015 -0.00007 0.00057 0.00063 0.00057 0.00063 0.00055 0.00062 0.00005 0.00001 -0.00003 -0.00007 -0.00006 -0.00002 0.00002 0.00006 0.00003 0.00000 0.00007 0.00003 -0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00013 -0.00014 -0.00015 -0.00002 -0.00003 -0.00004 0.00011 0.00008 0.00009 -0.00001 -0.00004 -0.00003 -0.00022 -0.00008 -0.00009 -0.00001 0.00009 0.00000 0.00009 -0.00001 0.00015 -0.00009 0.00008 -0.00003 0.00009 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00000 0.00001 0.00005 0.00000 0.00000 0.00013 -0.00015 0.00006 0.00004 0.00025 -0.00011 -0.00016 -0.00003 0.00000 0.00011 -0.00002 -0.00010 0.00001 0.00002 -0.00003 0.00008 -0.00003 -0.00004 0.00009 -0.00004 -0.00004 0.00008 -0.00003 -0.00005 -0.00002 0.00002 -0.00001 -0.00006 -0.00001 0.00007 -0.00001 -0.00003 0.00006 0.00002 0.00005 0.00009 -0.00001 -0.00005 -0.00009 -0.00020 -0.00008 0.00012 0.00011 0.00003 0.00000 0.00072 0.00043 0.00001 0.00044 0.00028 0.00070 -0.00006 0.00092 -0.00036 -0.00051 -0.00034 -0.00049 -0.00025 -0.00041 -0.00066 -0.00108 -0.00089 -0.00131 -0.00081 -0.00123 -0.00006 -0.00015 0.00009 0.00000 0.00016 0.00033 0.00001 0.00018 -0.00013 -0.00017 -0.00004 -0.00009 -0.00007 0.00012 -0.00024 -0.00005 0.00007 0.00023 0.00011 0.00027 0.00003 -0.00013 -0.00016 -0.00032 0.00078 0.00071 0.00088 -0.00012 -0.00019 -0.00002 0.00080 0.00064 0.00077 0.00181 0.00165 0.00178 -0.00020 -0.00008 -0.00010 -0.00002 0.00011 0.00000 0.00009 -0.00001 0.00016 -0.00008 0.00008 -0.00002 0.00009 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00006 0.00003 0.00000 0.00001 0.00005 0.00001 0.00001 0.00013 -0.00016 0.00007 0.00001 0.00023 -0.00010 -0.00010 -0.00006 0.00000 0.00016 -0.00006 -0.00010 0.00001 0.00004 -0.00005 0.00008 -0.00003 -0.00006 0.00009 -0.00001 -0.00008 0.00008 -0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00006 -0.00001 0.00007 -0.00001 -0.00006 0.00008 0.00002 0.00005 0.00008 0.00000 -0.00006 -0.00009 -0.00023 -0.00009 0.00014 0.00012 0.00005 0.00000 0.00073 0.00040 0.00000 0.00036 0.00031 0.00067 0.00004 0.00091 -0.00055 -0.00062 -0.00049 -0.00056 -0.00040 -0.00047 -0.00010 -0.00045 -0.00032 -0.00068 -0.00026 -0.00061 -0.00001 -0.00014 0.00006 -0.00006 0.00009 0.00031 0.00002 0.00024 -0.00010 -0.00018 0.00003 -0.00005 -0.00007 0.00014 -0.00029 -0.00007 0.00005 0.00023 0.00013 0.00031 0.00004 -0.00014 -0.00018 -0.00036 0.00065 0.00057 0.00073 -0.00014 -0.00023 -0.00006 0.00091 0.00072 0.00086 0.00180 0.00161 0.00175 3.62779 3.64415 2.36526 2.59383 2.67506 1.95058 2.50316 2.87578 2.92106 2.09269 2.08585 2.68178 2.68517 2.67272 2.07306 2.66849 2.07303 2.67093 2.06983 2.67497 2.07057 2.07014 2.82493 2.83766 2.07295 2.07944 2.07315 2.08174 2.09757 2.13186 2.05141 2.07193 2.02964 1.92965 1.94457 1.85542 1.83711 1.85673 2.11427 2.09848 2.07028 2.10805 2.08768 2.08743 2.10692 2.08469 2.09156 2.15933 2.14210 1.98142 2.09603 2.09032 2.09683 2.09736 2.09158 2.09423 2.08772 2.09798 2.09748 2.00984 2.19747 2.07579 1.92354 1.85242 1.80612 1.94042 1.97626 1.95620 1.94086 1.83364 1.81145 1.95917 1.98177 1.92578 3.09690 -0.11999 -0.05747 3.05710 -3.12717 -0.01260 3.06626 -0.08906 -1.75259 1.36987 0.36482 -2.79591 2.42570 -0.73503 -2.72405 0.44427 1.40278 -1.71209 -0.56260 2.60572 3.12017 -0.02933 -0.00259 3.13110 -3.12303 0.02514 -0.00009 -3.13511 0.00257 -3.14031 -3.13113 0.00918 0.00281 -3.13391 3.13780 0.00108 0.00017 3.13759 -3.14012 -0.00271 -0.00284 -3.14026 3.13387 -0.00355 2.03873 -0.01033 -2.23094 -1.09016 -3.13921 0.92336 1.26435 -2.97022 -0.77089 -1.89145 0.15717 2.35650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.005822 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.552079e-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 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 15 16 10 5 10 23 14 7 10 17 18 8 9 11 19 12 20 13 21 13 22 24 15 16 25 26 27 28 1.9199 1.9284 1.2517 1.3726 1.4155 1.0322 1.3246 1.5218 1.5457 1.1074 1.1037 1.4191 1.4209 1.4144 1.097 1.4121 1.097 1.4134 1.0953 1.4155 1.0957 1.0955 1.4949 1.5016 1.097 1.1004 1.097 1.1016 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 4 7 7 7 10 10 17 6 6 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 5 5 15 1 1 1 14 14 25 2 2 2 14 14 27 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 23 23 14 10 17 18 17 18 18 8 9 9 11 19 19 12 20 20 4 6 6 13 21 21 13 22 22 12 24 24 15 16 16 14 25 26 25 26 26 14 27 28 27 28 28 120.1813 122.1393 117.5464 118.7088 116.289 110.5477 111.4211 106.3133 105.2622 106.3827 121.13 120.2373 118.6239 120.7817 119.6132 119.6036 120.7129 119.4454 119.8407 123.7151 122.734 113.5314 120.0891 119.769 120.1418 120.171 119.8375 119.991 119.621 120.206 120.1726 115.156 125.909 118.9299 110.2094 106.1332 103.4782 111.1776 113.235 112.0869 111.2158 105.0649 103.7807 112.2452 113.5446 110.3393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 23 5 5 23 23 4 4 10 10 17 17 18 18 7 7 17 17 18 18 6 6 9 9 6 6 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 5 5 5 16 16 16 5 5 5 15 15 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 5 5 10 10 10 10 14 14 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 14 14 3 6 3 6 15 16 8 9 8 9 8 9 3 4 3 4 3 4 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 24 12 24 11 24 11 24 1 25 26 1 25 26 2 27 28 2 27 177.3977 -6.8974 -3.2929 175.1381 -179.1912 -0.7602 175.6812 -5.1549 -100.3848 78.5233 20.9303 -160.1617 139.005 -42.0869 -156.0708 25.4806 80.3921 -98.0565 -32.2198 149.3316 178.773 -1.6724 -0.1523 179.4023 -178.9417 1.423 -0.0065 -179.6418 0.1528 -179.9164 -179.4018 0.5289 0.1652 -179.5677 179.799 0.0661 0.0074 179.7575 -179.9231 -0.173 -0.165 -179.9152 179.5675 -0.1827 116.773 -0.6246 -127.8655 -62.4532 -179.8508 52.9083 72.3897 -170.2228 -44.2179 -108.475 8.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.03649999999988 AuxInfo=1/0/N:13,11,12,8,9,6,15,16,7,14,10,1,2,5,4,3/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s7;s3s4s6;s8;s9;s11s12;s5;s1s14;s2s14;s6;s6;s8;s9;s11;s12;s4;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857204 0.000000 5.606263 5.732818 0.000000 4.491426 3.617644 2.320800 0.000000 3.326405 3.470243 2.746023 1.349563 0.000000 6.773255 5.463548 2.401367 2.412154 3.672932 0.000000 7.889433 6.093141 2.991159 3.471415 4.616891 1.505179 0.000000 8.750886 7.392763 3.340633 4.531603 5.554093 2.500137 1.388149 0.000000 8.287792 5.667668 3.941351 3.891007 4.980328 2.500289 1.388155 2.416079 0.000000 5.476574 4.877768 1.229667 1.381345 2.348854 1.513543 2.494221 3.310779 3.311095 0.000000 9.884167 8.206679 4.478740 5.680122 6.637179 3.781972 2.404259 1.394892 2.789859 4.533883 0.000000 9.476547 6.694741 4.942873 5.183397 6.164975 3.781988 2.404133 2.789643 1.394885 4.534002 2.415896 0.000000 10.213199 7.901534 5.166632 5.952293 6.901539 4.281310 2.776131 2.415832 2.416200 5.035233 1.394612 1.395040 0.000000 2.655232 2.661306 4.043365 2.270798 1.300041 4.679449 5.646421 6.704300 5.813692 3.527558 7.755864 7.000298 7.885538 0.000000 1.770520 3.472890 4.973653 3.646652 2.398715 6.043871 6.940551 7.895513 7.105715 4.745576 8.892748 8.199517 9.029237 1.511490 0.000000 3.501385 1.770444 5.029333 2.822458 2.508281 4.970622 5.975155 7.202272 5.952665 4.203476 8.247171 7.181736 8.238259 1.512981 2.579929 0.000000 7.148873 6.359883 2.716261 3.117977 4.299850 1.097268 2.151276 2.643162 3.360579 2.123774 4.014022 4.518708 4.777890 5.336275 6.661359 5.653907 0.000000 6.789521 4.948548 3.290551 2.462572 3.812082 1.096691 2.142591 3.339769 2.649331 2.168613 4.499708 4.013987 4.767269 4.569036 6.038202 4.519235 1.748308 0.000000 8.705893 7.926460 3.201335 4.729788 5.689465 2.717017 2.159714 1.086376 3.404549 3.390996 2.147987 3.875975 3.396225 6.906752 8.048456 7.506309 2.453924 3.675493 0.000000 7.855096 4.758100 4.247518 3.569366 4.645377 2.716585 2.159367 3.404360 1.086464 3.390508 3.876285 2.148602 3.397056 5.273386 6.605498 5.197867 3.701281 2.476258 4.308635 0.000000 10.639308 9.234245 5.101751 6.567947 7.466744 4.652660 3.389719 2.154105 3.875981 5.338405 1.086122 3.400198 2.153919 8.638272 9.716800 9.214519 4.711471 5.441243 2.471219 4.962404 0.000000 9.957994 6.723120 5.814397 5.791572 6.708362 4.652903 3.389711 3.875781 2.154217 5.338766 3.400076 1.086138 2.154211 7.402138 8.564088 7.461374 5.464428 4.717452 4.962109 2.472268 4.297062 0.000000 4.852317 3.100460 3.220114 1.012054 2.045429 2.559773 3.628354 4.859481 3.825654 2.100080 5.974601 5.168820 6.103063 2.470053 3.972980 2.421442 3.314746 2.157637 5.169193 3.271191 6.935642 5.668766 0.000000 11.178419 8.747916 6.150629 6.983455 7.881511 5.367313 3.862134 3.400039 3.400271 6.085367 2.153891 2.154126 1.086003 8.844587 9.938159 9.200230 5.843191 5.832309 4.291493 4.292292 2.480816 2.480854 7.131718 0.000000 2.360581 4.085077 4.735883 3.874447 2.551021 6.153993 6.892668 7.721415 7.075459 4.749205 8.631510 8.058755 8.784297 2.154435 1.093363 3.454524 6.791744 6.320335 7.865799 6.693941 9.392679 8.439269 4.399090 9.641363 0.000000 2.366146 3.190619 5.915790 4.393251 3.268380 6.791351 7.627220 8.664281 7.624879 5.587965 9.601617 8.675219 9.606557 2.160449 1.092651 2.676462 7.483753 6.667366 8.908069 7.010228 10.471520 8.918502 4.532977 10.479547 1.785102 0.000000 3.213158 2.349309 5.943404 3.808881 3.324264 5.971709 7.039915 8.253892 7.038060 5.179245 9.325280 8.268524 9.331805 2.143757 2.653929 1.093939 6.575641 5.494927 8.509572 6.264418 10.282908 8.524818 3.442609 10.293335 3.694817 2.492826 0.000000 4.124234 2.377176 4.886360 2.599448 2.766289 4.406520 5.532656 6.784258 5.592555 3.900347 7.896364 6.899508 7.946193 2.190305 3.475778 1.090854 4.994831 3.807427 7.054722 4.843143 8.868978 7.240741 1.939008 8.947670 4.314166 3.721176 1.762879 0.000000 0.7897631 0.1715609 0.1490974 -10.01437 -9.98392 -9.97363 -9.96291 -9.91736 -9.91675 -9.90459 -9.90409 -9.90242 -9.90199 -9.90025 -9.20269 -9.18063 -7.02845 -7.01433 -7.01414 -7.00631 -6.99249 -6.99196 -1.00195 -0.95401 -0.84498 -0.81592 -0.79622 -0.78746 -0.72428 -0.68274 -0.68170 -0.65022 -0.63246 -0.57925 -0.57327 -0.55376 -0.53263 -0.49718 -0.47155 -0.45729 -0.44679 -0.44068 -0.42675 -0.41901 -0.40910 -0.40345 -0.39620 -0.38938 -0.38047 -0.37224 -0.36909 -0.35185 -0.32827 -0.32242 -0.30423 -0.29969 -0.29398 -0.28526 -0.27082 -0.26206 -0.25118 -0.23366 -0.23076 -0.22682 -0.21059 -0.09310 -0.03902 -0.03723 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22.68585 22.80145 31.41138 31.50478 41.54338 217.47225 217.62236 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72192 -100.69978 -18.74802 -14.08161 -14.06188 -10.01437 -9.98392 -9.97363 -9.96291 -9.91736 -9.91675 -9.90459 -9.90409 -9.90242 -9.90199 -9.90025 -9.20269 -9.18063 -7.02845 -7.01433 -7.01414 -7.00631 -6.99249 -6.99196 -1.00195 -0.95401 -0.84498 -0.81592 -0.79622 -0.78746 -0.72428 -0.68274 -0.68170 -0.65022 -0.63246 -0.57925 -0.57327 -0.55376 -0.53263 -0.49718 -0.47155 -0.45729 -0.44679 -0.44068 -0.42675 -0.41901 -0.40910 -0.40345 -0.39620 -0.38938 -0.38047 -0.37224 -0.36909 -0.35185 -0.32827 -0.32242 -0.30423 -0.29969 -0.29398 -0.28526 -0.27082 -0.26206 -0.25118 -0.23366 -0.23076 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0.67330 0.66000 0.47735 0.13280 -0.42256 -0.74424 0.01034 0.86782 0.49370 -0.33470 2.01283 -0.11626 -0.04048 -0.30871 -1.49002 -0.29834 -0.15100 0.05360 0.24199 1.17756 0.20452 0.16099 -0.03258 0.22552 0.04174 0.03034 -0.16890 0.11957 -0.10636 0.06724 -0.03903 -0.00332 -0.05409 0.00320 -0.01240 -0.10717 -0.00763 -0.00245 0.02143 -0.12302 -0.03948 -0.00249 -0.00499 0.00644 0.00203 -0.00994 -0.03674 0.00057 -0.01033 -0.00015 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22405 0.97378 1.01202 1.08411 0.91833 1.79708 1.79292 1.79865 0.22787 0.22807 0.22773 0.85046 0.79934 0.87079 0.82962 0.73431 0.87121 0.74382 1.22404 0.97385 1.01204 1.08434 0.91952 1.80173 1.78812 1.79866 0.22738 0.22856 0.22760 0.91101 0.73707 0.87236 0.91695 0.63670 0.86130 1.13250 0.85917 0.97912 0.83206 1.28203 1.03933 1.06898 0.42658 0.26109 0.29423 1.15916 0.83102 0.84047 0.69426 0.98087 1.07173 1.06844 0.14883 0.27711 0.30033 1.15986 0.83011 0.90682 0.74878 0.88343 1.04535 0.96131 -0.06705 0.21421 0.18529 1.17416 0.81407 0.72126 0.73474 0.89442 0.93694 0.89716 0.13881 0.24954 0.16849 1.17435 0.81397 0.75916 0.33730 0.87249 0.92685 0.81232 -0.08292 -0.21324 0.07765 1.17435 0.81402 0.75501 0.52862 0.88863 0.93798 0.80985 0.07077 0.20045 0.20592 1.17434 0.81403 0.75236 0.52437 0.90146 0.92372 0.81619 0.18278 0.10919 0.20930 1.17448 0.81408 0.79537 0.19331 0.86564 0.81551 0.83020 0.07678 0.07664 0.09922 1.17438 0.81412 0.75734 0.50347 0.90014 0.92579 0.79813 0.12997 0.04482 0.18110 1.17438 0.81412 0.75693 0.50299 0.88634 0.93765 0.80097 0.02348 0.14640 0.18651 1.17438 0.81415 0.75598 0.51541 0.90258 0.91494 0.80846 0.14463 -0.00498 0.21682 1.17435 0.81423 0.76280 0.29945 0.87388 0.83911 0.85966 -0.07642 0.11579 0.08866 1.17427 0.81410 0.72747 0.84263 0.87181 0.87904 0.92217 0.14993 0.17062 0.18648 1.17423 0.81414 0.72335 0.83285 0.97798 0.78825 0.91868 0.35046 0.06080 0.16568 0.51057 0.23474 0.51830 0.27945 0.51919 0.23191 0.52144 0.24688 0.52042 0.24677 0.52069 0.24835 0.50253 0.19262 0.52034 0.24546 0.50804 0.18692 0.51257 0.21279 0.50978 0.17189 0.51628 0.21752 0.0161 -3.6529 2.9296 4.6826 -101.9697 -114.8110 -102.9218 -8.1002 4.0904 3.7590 4.5978 -8.2435 3.6457 -8.1002 4.0904 3.7590 -229.2609 33.2973 4.3646 -94.7289 -14.6360 -25.3537 -40.5398 11.0743 5.6944 -8.8180 -7465.2200 -1398.9078 -383.2674 -200.6353 183.3090 80.8919 48.8704 9.6939 8.2322 -1486.0744 -1269.5237 -289.3487 38.8689 23.9358 5.8305 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 0 247.03649999999988 AuxInfo=1/0/N:13,11,12,8,9,6,15,16,7,14,10,1,2,5,4,3/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s7;s3s4s6;s8;s9;s11s12;s5;s1s14;s2s14;s6;s6;s8;s9;s11;s12;s4;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041464 0.000000 6.228038 5.620298 0.000000 4.898671 3.379010 2.353164 0.000000 3.746242 3.474824 2.804857 1.372610 0.000000 7.311234 5.061834 2.459310 2.477881 3.765651 0.000000 7.364517 4.622250 3.739828 2.846786 4.207053 1.521803 0.000000 7.760259 4.077666 4.759247 3.450143 4.734936 2.561813 1.419149 0.000000 7.407433 5.307069 4.362773 3.507276 4.732279 2.551979 1.420885 2.442312 0.000000 6.027811 4.639558 1.251696 1.415524 2.416892 1.545674 2.605490 3.556263 3.359762 0.000000 8.170798 4.326185 6.012102 4.450705 5.630483 3.862850 2.463491 1.414350 2.823841 4.781911 0.000000 7.838200 5.503226 5.701609 4.495129 5.628765 3.854005 2.462209 2.822131 1.412104 4.636206 2.445243 0.000000 8.209768 5.056205 6.412966 4.898578 6.031062 4.370861 2.849232 2.449999 2.450923 5.228095 1.413396 1.415545 0.000000 2.811321 2.840699 4.125023 2.320608 1.324565 4.793565 4.908384 5.189372 5.323500 3.617771 5.824884 5.946200 6.178689 0.000000 1.919851 3.869909 5.011282 3.659261 2.381742 6.119988 6.370756 6.663977 6.760804 4.795977 7.294787 7.384975 7.636534 1.494920 0.000000 3.332202 1.928442 5.093833 2.866696 2.518408 5.080117 4.739115 4.731130 5.038047 4.278992 5.024585 5.317000 5.311420 1.501610 2.580969 0.000000 7.899301 5.175080 2.878156 3.011012 4.217630 1.107445 2.173790 2.681329 3.445749 2.139431 4.084508 4.620648 4.879056 5.232604 6.507115 5.538949 0.000000 7.951898 6.128212 2.580875 3.310893 4.493967 1.103743 2.181980 3.388764 2.768121 2.122625 4.583064 4.141784 4.886755 5.609675 6.870843 5.987753 1.770369 0.000000 8.014168 3.960918 4.817470 3.613455 4.819917 2.770229 2.180824 1.097010 3.438569 3.684922 2.176406 3.919094 3.440877 5.298618 6.702801 4.949330 2.451550 3.689127 0.000000 7.391159 6.015446 4.089775 3.704740 4.809765 2.750248 2.180552 3.437152 1.096995 3.335227 3.920825 2.176934 3.443495 5.525343 6.868062 5.457796 3.784789 2.605931 4.346487 0.000000 8.697451 4.395173 6.857328 5.194136 6.290098 4.737154 3.451829 2.176787 3.919133 5.622175 1.095307 3.440121 2.179936 6.352753 7.770296 5.428564 4.774395 5.517012 2.500112 5.016119 0.000000 8.141387 6.319908 6.372583 5.266563 6.292895 4.726768 3.451947 3.917804 2.175826 5.404893 3.439117 1.095696 2.180575 6.555322 7.926386 5.908484 5.578052 4.859021 5.014753 2.503113 4.347570 0.000000 5.198118 2.733910 3.243934 1.032202 2.111144 2.559740 2.376990 2.674893 3.070823 2.102517 3.523234 3.833151 4.026251 2.576970 4.051766 2.538512 3.056133 3.529214 2.930600 3.550459 4.223393 4.683228 0.000000 8.764760 5.614865 7.475912 5.868675 6.920674 5.466322 3.944701 3.443727 3.443790 6.289707 2.180759 2.182338 1.095472 6.923824 8.336010 5.896677 5.954998 5.962198 4.346019 4.348139 2.514540 2.513838 4.960414 0.000000 2.461612 4.688944 4.651957 3.830978 2.460597 6.165401 6.662397 7.097242 7.101719 4.712986 7.886065 7.891191 8.257527 2.150102 1.096958 3.509108 6.518045 6.812464 7.086186 7.088700 8.425625 8.440250 4.456628 9.038353 0.000000 2.425170 3.752254 5.836373 4.361811 3.187242 6.793958 6.984627 7.079004 7.477788 5.553529 7.644232 8.017068 8.096419 2.177964 1.100383 2.863205 7.057082 7.632251 7.004824 7.702239 7.978629 8.610576 4.611285 8.738351 1.822610 0.000000 2.952126 2.453999 6.094416 3.935600 3.403737 6.171709 5.771048 5.694311 5.968140 5.344578 5.822578 6.093495 6.022648 2.169235 2.662307 1.097037 6.631232 7.065474 5.916960 6.375349 6.125153 6.582522 3.629629 6.462718 3.733518 2.693554 0.000000 3.859989 2.438137 5.020765 2.780423 2.829875 4.693742 4.120861 4.212371 4.178463 4.093415 4.364494 4.334051 4.425517 2.188593 3.420363 1.101607 5.307701 5.529873 4.661000 4.602554 4.894077 4.851141 2.271866 4.992952 4.253598 3.881579 1.804752 0.000000 0.5592453 0.2332971 0.2011944 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7274 LenP2D= 23322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.13D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1529.91815976008 -1529.37077566271 0.547384097370 -1529.98513814902 -0.614362486303 -1530.18448862714 -0.199350478124 -1530.19182214211 -0.007333514969 -1530.19675968952 -0.004937547415 -1530.19709490981 -0.000335220285 -1530.19727141844 -0.000176508634 -1530.19729082160 -0.000019403161 -1530.19730180596 -0.000010984355 -1530.19730444875 -0.000002642794 -1530.19748858215 -0.000184133401 -1530.19748875096 -0.000000168809 -1530.19748877969 -0.000000028728 -1530.19748890290 -0.000000123204 -1530.19748892215 -0.000000019256 -1530.19748892237 -0.000000000215 -1530.19748892246 -0.000000000091 -1530.19748892246 0.000000000003 -1530.19748892 19 1.525853124666e+03 -6.053046117612e+03 1.774492159485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 4160749568 MDV= 3958593113 LenX= 3958593113 LenY= 3958552672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.35241839e-03 -1.43717088e+00 1.15257878e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033958760 0.033056878 0.018759702 -0.014944818 -0.046582541 -0.017337818 0.001788337 0.026936442 -0.022279619 0.005349786 0.001436107 -0.000904713 0.007811565 0.006148833 -0.015802267 -0.000582624 -0.003026035 0.012018170 0.017240473 0.008073186 0.015366246 -0.009389515 0.011876501 -0.002079249 0.000222799 -0.013544001 -0.003722674 -0.018205677 -0.010554841 0.017478762 -0.008258180 0.008218424 -0.002975723 -0.000660900 -0.012026302 -0.004011554 -0.010594330 -0.004072814 -0.006780133 0.017532679 -0.005614228 -0.003530217 -0.031861586 -0.025169562 -0.011972753 0.017202315 0.039054303 0.008921767 -0.001108543 0.005525502 0.001125125 0.002721797 -0.005677433 0.003720356 0.002783422 0.005116383 0.002225439 0.005505577 -0.003814835 0.002515605 -0.004739861 0.004286088 -0.001491652 -0.000841681 -0.006375437 -0.001942923 -0.007434993 -0.008667602 0.010406971 -0.005489011 -0.002069532 -0.003362753 -0.001570823 0.002266165 -0.002229486 0.003479656 -0.004032634 -0.000741970 0.003740963 0.000270755 0.001852234 -0.003655585 -0.001037771 0.006775125 0.046582541 0.012920039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1530.22900762341 -1530.22906261419 -0.000054990786 -1530.22906028229 0.000002331903 -1530.22906326015 -0.000002977858 -1530.22911907739 -0.000055817248 -1530.22911918583 -0.000000108438 -1530.22911909621 0.000000089623 -1530.22911931753 -0.000000221322 -1530.22911934466 -0.000000027127 -1530.22911934503 -0.000000000372 -1530.22911934506 -0.000000000033 -1530.22911934509 -0.000000000023 -1530.22911935 12 1.524657208154e+03 -6.103737627534e+03 1.800500398275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 4160749568 MDV= 3958593113 LenX= 3958593113 LenY= 3958552672 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.25874 -0.02940 -0.20484 -0.69409 0.27782 -0.86111 -0.09310 -0.02183 -0.39182 -0.13428 0.74896 -0.37999 0.03400 0.71223 0.87956 -0.71752 0.16034 0.27627 1.26135 0.27771 -0.47323 -1.20817 1.16286 0.78004 -0.76715 -0.70037 -0.19676 -0.20418 -0.03481 0.28086 -0.21433 -0.29216 -0.03803 -0.04971 -0.10561 -0.07266 -0.02348 -0.11496 -0.14334 0.08404 -0.01454 0.02665 -0.01873 -0.13712 -0.01862 -0.00095 0.01036 -0.11032 -0.05492 -0.00068 -0.00015 -0.00685 -0.00212 -0.01952 -0.03113 -0.00747 -0.00171 0.00392 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22402 0.97412 1.01235 1.08236 0.93065 1.79863 1.78615 1.80230 0.22837 0.22918 0.22790 0.86237 0.70580 0.91174 0.92988 0.65733 0.96985 0.74384 1.22402 0.97424 1.01222 1.08297 0.93243 1.79726 1.79710 1.79253 0.22821 0.22823 0.22887 0.84794 0.84618 0.78456 0.87852 0.86803 0.79751 1.13255 0.85913 0.98098 0.84764 1.26986 1.03286 1.06657 0.38356 0.33425 0.28916 1.15922 0.83104 0.83604 0.72906 0.91132 1.11689 1.05633 0.09971 0.37675 0.26943 1.15996 0.83004 0.91094 0.77187 0.87866 0.95730 1.01577 -0.00523 0.22780 0.19543 1.17421 0.81412 0.72105 0.72195 0.85324 0.90670 0.94449 0.09932 0.18508 0.23465 1.17439 0.81397 0.75254 0.40949 0.79532 0.89092 0.89767 0.17368 -0.15050 -0.16375 1.17440 0.81406 0.75211 0.54968 0.78489 0.92511 0.90064 0.21659 0.19908 0.08634 1.17440 0.81405 0.75204 0.55340 0.78635 0.90014 0.92278 0.21993 0.03483 0.21381 1.17459 0.81412 0.79712 0.24865 0.90785 0.75468 0.79970 0.08400 0.11575 0.07687 1.17443 0.81415 0.75706 0.52289 0.77504 0.90000 0.92582 0.21087 -0.01906 0.15649 1.17442 0.81415 0.75656 0.52552 0.77444 0.92443 0.90285 0.19989 0.13722 0.01368 1.17443 0.81417 0.75562 0.54080 0.78120 0.91723 0.90258 0.22698 0.09018 0.03636 1.17437 0.81428 0.76848 0.27213 0.89612 0.83965 0.83339 -0.16574 0.17354 0.06580 1.17444 0.81406 0.73112 0.86070 0.86561 0.74935 0.98166 0.11624 0.13225 0.27455 1.17442 0.81408 0.72869 0.83552 0.90762 0.86608 0.82667 0.25651 0.16403 0.15697 0.50588 0.23787 0.50551 0.23888 0.51519 0.24008 0.51466 0.24173 0.51517 0.25056 0.51525 0.25201 0.48369 0.15557 0.51509 0.25006 0.50515 0.18870 0.50726 0.21484 0.50656 0.19063 0.50593 0.19785 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H -0.076835 -0.064660 -0.196551 -0.385781 0.057468 -0.654809 0.406267 -0.402901 -0.371731 0.226678 -0.217674 -0.223161 -0.239547 0.327968 -0.699989 -0.730596 0.256252 0.255603 0.244729 0.243609 0.234269 0.232740 0.360735 0.234848 0.306150 0.277899 0.302805 0.296215 0.00000 -1.29287935e+00 -7.04490608e-01 -1.07649538e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2862 -1.7906 -2.7362 4.6359 -112.0770 -106.8671 -115.7380 3.6191 -7.1272 -6.6001 -0.5163 4.6936 -4.1773 3.6191 -7.1272 -6.6001 -157.6856 25.9500 -9.0649 -78.1316 40.6035 -30.4060 -73.0100 -11.3810 -15.1021 -7.8798 -5280.0275 -1012.9512 -1494.1671 275.9951 175.5782 69.6760 -231.3584 157.4769 -265.1231 -970.9218 -1011.5266 -447.0042 -55.0510 37.3315 -5.5748 0 -1530.2291193 6.108E-9 2.931E-5 -0.3838926,3.4895936,-3.1057009,2.6906779,-5.2988807,-4.9070213 C01 [X(C11H12Cl2N2O1)] -1.2928793 -0.7044906 -1.0764954 @ -0.000024187 0.000056524 -0.000016946 0.000001227 0.000015379 -0.000031530 -0.000042521 -0.000036740 -0.000049046 0.000025221 -0.000068508 -0.000018653 -0.000025798 0.000059620 0.000029046 -0.000041116 -0.000012513 -0.000038704 -0.000002908 0.000041082 -0.000008283 0.000001009 -0.000011695 0.000013114 0.000006490 -0.000028027 -0.000007053 0.000055469 0.000124436 0.000087930 0.000006751 -0.000003717 0.000018420 0.000012661 -0.000001153 0.000003871 -0.000019633 -0.000012821 0.000012439 0.000042402 -0.000054006 -0.000047648 0.000022537 -0.000063341 0.000017573 0.000009111 -0.000014910 0.000030097 0.000022235 -0.000011044 0.000015273 -0.000007710 0.000001222 0.000021359 -0.000005629 -0.000001580 -0.000003889 -0.000003613 0.000001985 0.000010107 -0.000009690 -0.000004347 0.000004153 -0.000002096 -0.000000495 0.000007091 -0.000011844 -0.000000164 -0.000007474 0.000010031 -0.000003772 -0.000000341 -0.000003291 0.000011820 -0.000013156 -0.000003128 0.000014292 -0.000006693 -0.000001513 -0.000007564 -0.000026907 -0.000010467 0.000010037 0.000005850 247.03649999999988 AuxInfo=1/0/N:13,11,12,8,9,6,15,16,7,14,10,1,2,5,4,3/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s7;s3s4s6;s8;s9;s11s12;s5;s1s14;s2s14;s6;s6;s8;s9;s11;s12;s4;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000024369 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03649999999988 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,15,16,7,14,10,1,2,5,4,3/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s7;s3s4s6;s8;s9;s11s12;s5;s1s14;s2s14;s6;s6;s8;s9;s11;s12;s4;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29331.inp" -scrdir="/scratch/" chk=000024369-Freq.chk nprocshared=8 mem=31GB #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 000024369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000149 0.000048 0.109317 0.032159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.530457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.3508425740 200 456 200 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03649999999988 AuxInfo=1/0/N:13,11,12,8,9,6,15,16,7,14,10,1,2,5,4,3/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s7;s3s4s6;s8;s9;s11s12;s5;s1s14;s2s14;s6;s6;s8;s9;s11;s12;s4;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.041464 0.000000 6.228039 5.620299 0.000000 4.898671 3.379011 2.353165 0.000000 3.746242 3.474824 2.804857 1.372611 0.000000 7.311234 5.061835 2.459310 2.477881 3.765651 0.000000 7.364517 4.622250 3.739827 2.846785 4.207052 1.521803 0.000000 7.760258 4.077667 4.759247 3.450142 4.734936 2.561812 1.419148 0.000000 7.407433 5.307070 4.362773 3.507276 4.732279 2.551979 1.420885 2.442312 0.000000 6.027811 4.639560 1.251696 1.415524 2.416893 1.545674 2.605490 3.556263 3.359762 0.000000 8.170797 4.326185 6.012102 4.450705 5.630483 3.862850 2.463491 1.414351 2.823841 4.781912 0.000000 7.838199 5.503227 5.701609 4.495129 5.628765 3.854005 2.462210 2.822131 1.412105 4.636207 2.445243 0.000000 8.209767 5.056205 6.412966 4.898577 6.031062 4.370861 2.849232 2.449999 2.450923 5.228096 1.413396 1.415545 0.000000 2.811321 2.840700 4.125024 2.320609 1.324566 4.793566 4.908384 5.189372 5.323501 3.617772 5.824884 5.946200 6.178690 0.000000 1.919851 3.869909 5.011282 3.659262 2.381742 6.119989 6.370756 6.663977 6.760804 4.795978 7.294787 7.384975 7.636534 1.494919 0.000000 3.332202 1.928442 5.093834 2.866696 2.518408 5.080117 4.739114 4.731130 5.038047 4.278992 5.024585 5.316999 5.311419 1.501611 2.580969 0.000000 7.899301 5.175081 2.878156 3.011012 4.217630 1.107444 2.173790 2.681328 3.445749 2.139431 4.084508 4.620648 4.879056 5.232604 6.507115 5.538949 0.000000 7.951898 6.128213 2.580875 3.310893 4.493967 1.103743 2.181981 3.388764 2.768121 2.122625 4.583064 4.141785 4.886755 5.609676 6.870843 5.987753 1.770369 0.000000 8.014168 3.960919 4.817470 3.613455 4.819918 2.770228 2.180824 1.097010 3.438569 3.684922 2.176406 3.919094 3.440877 5.298619 6.702801 4.949330 2.451549 3.689127 0.000000 7.391159 6.015447 4.089775 3.704740 4.809765 2.750249 2.180553 3.437152 1.096995 3.335228 3.920826 2.176935 3.443495 5.525344 6.868063 5.457796 3.784789 2.605931 4.346488 0.000000 8.697451 4.395173 6.857329 5.194135 6.290099 4.737154 3.451829 2.176788 3.919133 5.622176 1.095307 3.440121 2.179936 6.352754 7.770296 5.428564 4.774395 5.517012 2.500112 5.016120 0.000000 8.141386 6.319908 6.372584 5.266562 6.292894 4.726769 3.451948 3.917804 2.175826 5.404894 3.439117 1.095696 2.180575 6.555322 7.926386 5.908483 5.578052 4.859021 5.014753 2.503113 4.347571 0.000000 5.198118 2.733911 3.243935 1.032202 2.111144 2.559740 2.376990 2.674893 3.070823 2.102518 3.523234 3.833151 4.026251 2.576970 4.051766 2.538511 3.056133 3.529215 2.930601 3.550460 4.223393 4.683228 0.000000 8.764761 5.614866 7.475913 5.868675 6.920675 5.466323 3.944702 3.443728 3.443791 6.289708 2.180760 2.182338 1.095472 6.923826 8.336011 5.896677 5.954999 5.962199 4.346020 4.348139 2.514541 2.513838 4.960415 0.000000 2.461613 4.688944 4.651958 3.830979 2.460596 6.165401 6.662396 7.097242 7.101719 4.712986 7.886065 7.891191 8.257527 2.150101 1.096957 3.509108 6.518045 6.812465 7.086186 7.088700 8.425625 8.440250 4.456628 9.038353 0.000000 2.425170 3.752254 5.836373 4.361811 3.187242 6.793958 6.984627 7.079004 7.477789 5.553529 7.644232 8.017068 8.096419 2.177964 1.100383 2.863206 7.057082 7.632252 7.004824 7.702240 7.978629 8.610575 4.611285 8.738352 1.822609 0.000000 2.952126 2.453998 6.094417 3.935600 3.403737 6.171709 5.771048 5.694311 5.968140 5.344579 5.822577 6.093494 6.022647 2.169235 2.662308 1.097037 6.631232 7.065475 5.916961 6.375349 6.125152 6.582521 3.629629 6.462718 3.733518 2.693555 0.000000 3.859989 2.438137 5.020765 2.780423 2.829875 4.693742 4.120861 4.212371 4.178463 4.093415 4.364494 4.334051 4.425517 2.188593 3.420363 1.101607 5.307701 5.529873 4.661001 4.602555 4.894077 4.851140 2.271865 4.992952 4.253598 3.881579 1.804752 0.000000 C11H12Cl2N2O 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 0 247.03649999999988 AuxInfo=1/0/N:13,11,12,8,9,6,15,16,7,14,10,1,2,5,4,3/E:(2,3)(4,5)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.2,16.1/rA:28ClClO1NN2CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s7;s3s4s6;s8;s9;s11s12;s5;s1s14;s2s14;s6;s6;s8;s9;s11;s12;s4;s13;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5592452 0.2332971 0.2011944 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= 8256 NPrTT= 40840 LenC2= 7274 LenP2D= 23322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.13D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1529.97696824668 -1529.43204455663 0.544923690050 -1529.95293246202 -0.520887905383 -1530.21127285330 -0.258340391285 -1530.21650173898 -0.005228885677 -1530.22749353660 -0.010991797627 -1530.22887475117 -0.001381214565 -1530.22909076170 -0.000216010534 -1530.22911533243 -0.000024570731 -1530.22907872609 0.000036606340 -1530.22907716311 0.000001562988 -1530.22907917400 -0.000002010897 -1530.22907915685 0.000000017153 -1530.22907922285 -0.000000066002 -1530.22907922875 -0.000000005894 -1530.22907922900 -0.000000000256 -1530.22907922905 -0.000000000050 -1530.22907922906 -0.000000000004 -1530.22907923 18 1.524657231991e+03 -6.103737386839e+03 1.800500233045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216984. IVT= 141734 IEndB= 141734 NGot= 4160749568 MDV= 3958592785 LenX= 3958592785 LenY= 3958552344 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 4.04D+02 1.00D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 1.30D+02 2.27D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 4.83D-01 5.82D-02. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 2.97D-04 1.87D-03. 65 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 5.72D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 5.61D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 9.48D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.308 -0.477 169.325 9.171 -2.748 135.188 259.304 -13.499 365.674 28.858 -1.800 273.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1174.900S 2017-04-28T14:41:33.000+02:00 -100.70941 -100.69430 -18.75792 -14.08256 -14.06999 -10.02463 -9.98460 -9.97919 -9.97187 -9.93852 -9.92952 -9.92520 -9.92505 -9.92472 -9.92430 -9.92405 -9.18770 -9.17276 -7.01352 -6.99998 -6.99968 -6.99853 -6.98515 -6.98461 -0.98748 -0.94435 -0.82221 -0.79846 -0.77765 -0.76592 -0.72725 -0.69289 -0.68161 -0.65470 -0.63908 -0.57004 -0.56577 -0.56041 -0.54549 -0.48890 -0.48219 -0.44589 -0.44106 -0.43672 -0.42799 -0.41713 -0.40577 -0.39719 -0.39110 -0.38766 -0.38262 -0.36998 -0.36812 -0.36066 -0.33978 -0.32389 -0.31931 -0.31029 -0.28430 -0.27588 -0.26722 -0.25990 -0.25675 -0.24647 -0.24501 -0.23170 -0.21727 -0.11329 -0.06030 -0.05867 -0.05656 -0.03447 0.00336 0.04875 0.07049 0.08136 0.08475 0.09704 0.10554 0.11638 0.11947 0.12369 0.12456 0.13593 0.14056 0.14223 0.15626 0.16158 0.16561 0.16847 0.18243 0.19404 0.20682 0.21546 0.23496 0.24227 0.24645 0.25561 0.26387 0.27684 0.27745 0.28793 0.29157 0.30798 0.31427 0.32820 0.33256 0.33580 0.34253 0.35122 0.35287 0.35763 0.37238 0.38249 0.38570 0.38820 0.39256 0.40772 0.41649 0.42214 0.43085 0.45941 0.46702 0.48069 0.48578 0.49725 0.50774 0.52000 0.54195 0.57174 0.58740 0.59649 0.60197 0.61320 0.61803 0.62555 0.63583 0.64681 0.68373 0.69257 0.70488 0.71622 0.72532 0.73127 0.73649 0.76756 0.78881 0.81498 0.84791 0.85443 0.86066 0.89147 0.89924 0.90162 0.93288 0.94653 0.97447 0.98839 1.00791 1.02077 1.04650 1.08599 1.10098 1.10539 1.12328 1.14692 1.14922 1.19961 1.21948 1.26804 1.29901 1.33103 1.36069 1.41054 1.48002 1.65925 5.88767 5.89603 5.90026 5.91007 5.91312 5.92222 8.59229 8.70100 22.29154 22.37268 22.42573 22.52373 22.53484 22.55288 22.59429 22.61444 22.64909 22.65467 22.75761 31.41903 31.48921 41.52985 217.45492 217.57769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N N C C C C C C C C C C C H H H H H H H H H H H H -0.076861 -0.064629 -0.196521 -0.385745 0.057488 -0.654707 0.406068 -0.402921 -0.371511 0.226601 -0.217585 -0.223238 -0.239536 0.327993 -0.699916 -0.730685 0.256232 0.255585 0.244742 0.243539 0.234232 0.232771 0.360708 0.234839 0.306128 0.277881 0.302818 0.296228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O N N C C C C C C C C C C C -0.076861 -0.064629 -0.196521 -0.025036 0.057488 -0.142890 0.406068 -0.158179 -0.127972 0.226601 0.016648 0.009532 -0.004697 0.327993 -0.115906 -0.131639 0.00000 -1.14078433e+00 -1.42315981e+00 9.07533062e-04 1.73307510e+02 -4.77166235e-01 1.69325410e+02 9.17139502e+00 -2.74799225e+00 1.35188091e+02 -9.5330 -5.9255 -4.0426 -0.0031 -0.0029 -0.0029 12.2870 25.5281 33.5742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2441 25.5146 33.5724 46.3082 55.0385 62.1586 95.5617 121.8979 156.7986 184.9293 218.2852 280.4102 316.7016 326.7584 360.4990 383.5130 402.3018 466.6789 494.7969 536.5171 563.8455 598.4497 604.2107 617.4321 644.9152 657.3873 706.5543 726.3522 761.7619 825.8667 837.1345 858.0699 885.1712 914.1380 924.4888 932.8353 971.4680 981.3155 989.6941 1000.3969 1026.6817 1074.1641 1083.3820 1097.7019 1145.7564 1174.5413 1176.0955 1188.7738 1190.0388 1213.7549 1238.8391 1255.3974 1293.1366 1303.6647 1327.9200 1380.0108 1432.8550 1440.4175 1448.4961 1459.3176 1483.1883 1493.8883 1558.9791 1590.8064 1611.6079 1652.4773 3001.6155 3059.9069 3066.4824 3071.5667 3121.9053 3122.5378 3138.2356 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