Gaussian 09 GINC-KIMIK2024 CBGUSER 000222643 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.03869999999984 0 1 AuxInfo=1/0/N:12,11,18,16,17,9,8,19,15,13,10,14,2,1,7,4,5,6,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1/rA:32ClClOO1OO1NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s7;s4s7s8;s8;s9;s3;s5s6s9;s1s13;s13;s15;s16;s2s17s18;s8;s9;s7;s11;s11;s11;s12;s12;s12;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19382.inp" -scrdir="/scratch/" chk=000222643.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222643 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R31 R32 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 15 16 16 17 17 18 18 15 19 8 13 10 14 32 14 9 10 22 10 11 20 12 14 21 23 24 25 26 27 28 15 16 17 18 29 19 30 19 31 1.71 1.7206 1.4588 1.3768 1.2186 1.3752 0.9957 1.2043 1.475 1.3876 1.0238 1.5441 1.5151 1.1139 1.5264 1.5342 1.1349 1.1003 1.1002 1.0993 1.0988 1.0997 1.0986 1.4145 1.3998 1.3916 1.3986 1.0898 1.401 1.0928 1.3964 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 8 14 9 9 10 3 3 3 10 10 11 7 7 7 12 12 14 4 4 7 8 8 8 23 23 24 9 9 9 26 26 27 3 3 15 5 5 6 1 1 13 13 13 18 15 15 19 16 16 19 2 2 17 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 32 10 22 22 10 11 20 11 20 20 12 14 21 14 21 21 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 6 9 9 13 17 17 18 29 29 19 30 30 19 31 31 17 18 18 118.5438 112.7207 121.178 117.171 121.5472 109.7086 103.2899 109.9364 111.4397 109.7063 112.5793 111.8588 109.3999 108.9844 108.6685 110.1806 107.6534 122.7446 121.617 115.636 111.005 111.9202 111.3907 106.4121 107.9067 107.9769 111.467 110.8793 112.4842 107.0223 107.5975 107.1192 113.1554 126.1101 120.7294 120.3769 111.0909 128.5186 119.4318 120.3415 120.2266 119.0911 121.4428 119.4657 118.3248 120.7379 120.9372 119.5751 120.0193 120.4055 118.7484 119.1999 122.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 13 13 13 8 8 32 32 10 10 10 22 22 22 9 9 22 22 3 3 11 11 20 20 3 3 3 10 10 10 20 20 20 7 7 7 14 14 14 21 21 21 7 7 12 12 21 21 3 3 16 16 3 3 15 15 1 1 13 13 13 13 29 29 15 15 30 30 16 16 31 31 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 13 13 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 20 15 16 6 9 12 14 21 12 14 21 4 8 4 8 4 7 4 7 4 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 6 5 6 5 6 1 17 1 17 18 29 18 29 19 30 19 30 19 31 19 31 2 18 2 18 2 17 2 17 77.5529 -163.5287 -43.174 175.2715 -5.5496 -1.0241 -179.7938 115.0691 -124.472 -7.0102 -61.2817 59.1772 176.6389 1.293 -179.2682 177.4833 -3.0779 -148.1178 32.4365 98.1159 -81.3299 -27.2517 153.3025 64.7099 -54.0246 -175.017 -177.5777 63.6878 -57.3046 -53.8232 -172.5577 66.4499 -179.3272 -60.2049 59.7187 59.7884 178.9108 -61.1656 -57.9359 61.1865 -178.8899 -39.9333 141.4234 82.4537 -96.1896 -158.2281 23.1286 -0.2769 179.5992 -179.5052 0.3709 -179.5545 0.2099 -0.4328 179.3316 179.77 -0.3064 -0.1049 179.8187 0.2349 -179.8296 -179.5343 0.4013 179.9938 -0.0922 0.0704 179.9844 179.9406 0.027 0.0053 -179.9083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9497 LenP2D= 29940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.18D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00256 0.00343 0.00414 0.00483 0.01109 0.01331 0.01903 0.01966 0.02001 0.02016 0.02051 0.02069 0.02103 0.02112 0.02121 0.02128 0.02151 0.02563 0.03594 0.03934 0.04843 0.05177 0.05417 0.05678 0.05746 0.05851 0.05866 0.05920 0.06254 0.07795 0.13057 0.15560 0.15832 0.15963 0.16000 0.16003 0.16025 0.16033 0.16056 0.16078 0.16188 0.16662 0.17793 0.18100 0.18563 0.20882 0.22273 0.22469 0.24047 0.24646 0.24915 0.25006 0.25147 0.25236 0.25552 0.26432 0.28363 0.29246 0.29657 0.29896 0.30478 0.31499 0.32265 0.33426 0.33662 0.33691 0.33758 0.33793 0.33832 0.33971 0.34261 0.34544 0.34683 0.35034 0.35412 0.38334 0.41555 0.42094 0.43693 0.45109 0.45777 0.46130 0.47106 0.47973 0.48549 0.49919 0.52094 0.89802 0.98483 RFO step: Lambda=-4.09598687D-08. 1 2 3 0.00223029 0.00000244 0.00000000 0.00000119 0.00000012 0.00000012 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 R31 R32 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 A47 A48 A49 A50 A51 A52 A53 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 D65 D66 D67 D68 D69 D70 D71 3.42596 3.44043 2.80655 2.64835 2.40143 2.65277 1.87959 2.35538 2.77695 2.59355 1.93721 2.92213 2.89768 2.09056 2.94005 2.88259 2.09187 2.08345 2.08488 2.08511 2.08425 2.08218 2.08578 2.68317 2.67974 2.65583 2.66963 2.06650 2.66351 2.06478 2.65632 2.06589 2.06360 1.92062 2.11595 2.07484 2.09239 1.94720 1.84970 1.92170 1.94186 1.87780 1.92627 1.96462 1.94722 1.88868 1.90868 1.87509 1.87591 2.16530 2.10795 2.00886 1.92169 1.93286 1.91061 1.89577 1.90224 1.90024 1.92014 1.89617 1.93373 1.90288 1.90534 1.90527 2.03476 2.18020 2.06822 2.13930 1.95995 2.18330 2.08501 2.07506 2.12311 2.10506 2.10633 2.07174 2.06658 2.10065 2.11595 2.08081 2.09720 2.10516 2.07285 2.08779 2.12254 1.33322 -2.83377 -0.75049 3.04195 -0.10027 -0.00198 -3.10696 1.34511 -2.78462 -0.72440 -1.79406 0.35939 2.41961 0.00417 3.09614 -3.13986 -0.04789 -2.69775 0.49169 1.52373 -1.57002 -0.58821 2.60123 1.08119 -1.01577 -3.11112 -3.08236 1.10387 -0.99149 -0.99908 -3.09604 1.09179 -3.13301 -1.05118 1.04172 0.97540 3.05723 -1.13306 -1.05555 1.02628 3.11917 -0.20074 2.97857 1.98416 -1.11973 -2.26860 0.91070 0.00539 -3.13545 -3.13562 0.00673 3.13277 -0.01991 -0.00945 3.12105 -3.14080 -0.00295 0.00004 3.13789 0.00544 -3.14036 -3.12529 0.01210 3.13963 -0.00429 0.00182 3.14107 3.14083 0.00159 0.00346 -3.13577 0.00001 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0.00034 0.00033 0.00031 -0.00045 -0.00053 -0.00002 0.00019 -0.00109 -0.00124 -0.00118 -0.00092 -0.00107 -0.00101 0.00030 0.00008 0.00013 -0.00008 -0.00041 -0.00021 -0.00041 -0.00021 -0.00038 -0.00018 0.00061 0.00064 0.00066 0.00065 0.00069 0.00071 0.00063 0.00067 0.00068 0.00010 0.00006 0.00010 0.00016 0.00012 0.00016 0.00023 0.00019 0.00023 0.00005 0.00027 -0.00003 0.00019 -0.00007 0.00014 -0.00008 -0.00007 0.00000 0.00001 0.00007 0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00010 -0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00008 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00008 -0.00008 0.00003 0.00005 -0.00002 -0.00002 -0.00002 -0.00008 0.00003 0.00009 0.00000 -0.00017 0.00021 -0.00010 -0.00001 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0.00002 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00014 0.00001 -0.00020 0.00019 0.00004 -0.00003 -0.00002 -0.00011 0.00003 0.00009 -0.00001 -0.00014 0.00030 -0.00023 0.00002 0.00007 -0.00001 -0.00013 0.00015 0.00016 -0.00015 0.00002 -0.00007 0.00001 0.00003 0.00006 0.00002 0.00002 -0.00011 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00014 -0.00026 0.00011 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00005 -0.00011 0.00005 0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00007 0.00010 0.00148 0.00135 0.00142 -0.00113 -0.00123 0.00007 0.00019 -0.00105 -0.00147 -0.00127 -0.00085 -0.00127 -0.00107 -0.00016 0.00009 -0.00036 -0.00011 -0.00120 -0.00144 -0.00112 -0.00136 -0.00118 -0.00142 0.00167 0.00175 0.00179 0.00164 0.00172 0.00176 0.00167 0.00175 0.00179 0.00001 -0.00008 -0.00008 0.00037 0.00029 0.00028 0.00040 0.00031 0.00030 -0.00024 -0.00011 -0.00052 -0.00040 -0.00057 -0.00045 -0.00021 -0.00023 -0.00012 -0.00013 0.00019 0.00027 0.00009 0.00017 0.00005 0.00002 0.00006 0.00003 0.00003 0.00000 -0.00005 -0.00009 0.00004 0.00005 0.00007 0.00009 -0.00008 -0.00010 -0.00005 -0.00007 3.42597 3.44050 2.80652 2.64830 2.40141 2.65282 1.87958 2.35522 2.77698 2.59343 1.93724 2.92214 2.89768 2.09057 2.94006 2.88254 2.09186 2.08344 2.08489 2.08510 2.08425 2.08219 2.08578 2.68316 2.67974 2.65585 2.66964 2.06651 2.66351 2.06474 2.65629 2.06588 2.06357 1.92076 2.11597 2.07464 2.09258 1.94724 1.84967 1.92168 1.94175 1.87783 1.92636 1.96461 1.94708 1.88898 1.90845 1.87512 1.87599 2.16529 2.10782 2.00901 1.92185 1.93271 1.91062 1.89570 1.90225 1.90027 1.92020 1.89619 1.93374 1.90276 1.90537 1.90524 2.03476 2.18017 2.06825 2.13944 1.95969 2.18341 2.08501 2.07502 2.12316 2.10501 2.10633 2.07179 2.06647 2.10071 2.11600 2.08080 2.09724 2.10513 2.07283 2.08771 2.12264 1.33470 -2.83242 -0.74907 3.04082 -0.10150 -0.00192 -3.10677 1.34406 -2.78608 -0.72567 -1.79492 0.35812 2.41854 0.00401 3.09623 -3.14022 -0.04800 -2.69894 0.49025 1.52262 -1.57138 -0.58938 2.59980 1.08286 -1.01402 -3.10933 -3.08072 1.10559 -0.98972 -0.99741 -3.09429 1.09358 -3.13299 -1.05125 1.04164 0.97577 3.05751 -1.13278 -1.05516 1.02659 3.11947 -0.20098 2.97845 1.98363 -1.12012 -2.26917 0.91025 0.00518 -3.13567 -3.13574 0.00659 3.13296 -0.01964 -0.00937 3.12122 -3.14075 -0.00293 0.00010 3.13792 0.00546 -3.14037 -3.12534 0.01201 3.13967 -0.00424 0.00189 3.14116 3.14074 0.00149 0.00341 -3.13584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.009553 0.002231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.349526e-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 R31 R32 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 15 16 16 17 17 18 18 15 19 8 13 10 14 32 14 9 10 22 10 11 20 12 14 21 23 24 25 26 27 28 15 16 17 18 29 19 30 19 31 1.8129 1.8206 1.4852 1.4014 1.2708 1.4038 0.9946 1.2464 1.4695 1.3724 1.0251 1.5463 1.5334 1.1063 1.5558 1.5254 1.107 1.1025 1.1033 1.1034 1.1029 1.1018 1.1037 1.4199 1.4181 1.4054 1.4127 1.0935 1.4095 1.0926 1.4057 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 8 14 9 9 10 3 3 3 10 10 11 7 7 7 12 12 14 4 4 7 8 8 8 23 23 24 9 9 9 26 26 27 3 3 15 5 5 6 1 1 13 13 13 18 15 15 19 16 16 19 2 2 17 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 32 10 22 22 10 11 20 11 20 20 12 14 21 14 21 21 7 8 8 23 24 25 24 25 25 26 27 28 27 28 28 15 16 16 6 9 9 13 17 17 18 29 29 19 30 30 19 31 31 17 18 18 118.2357 110.0436 121.2352 118.8795 119.8852 111.5662 105.9802 110.1053 111.2602 107.59 110.3671 112.5644 111.5673 108.2132 109.3595 107.4349 107.4819 124.0623 120.7767 115.0994 110.1048 110.7448 109.4698 108.6198 108.9903 108.8758 110.0159 108.6426 110.7943 109.0268 109.168 109.1637 116.5834 124.916 118.5005 122.5729 112.2966 125.0938 119.4621 118.8924 121.6455 120.611 120.684 118.702 118.4062 120.3585 121.2349 119.2219 120.161 120.6167 118.7656 119.6215 121.6128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 13 13 13 8 8 32 32 10 10 10 22 22 22 9 9 22 22 3 3 11 11 20 20 3 3 3 10 10 10 20 20 20 7 7 7 14 14 14 21 21 21 7 7 12 12 21 21 3 3 16 16 3 3 15 15 1 1 13 13 13 13 29 29 15 15 30 30 16 16 31 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 13 13 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 20 15 16 6 9 12 14 21 12 14 21 4 8 4 8 4 7 4 7 4 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 6 5 6 5 6 1 17 1 17 18 29 18 29 19 30 19 30 19 31 19 31 2 18 2 18 2 17 2 76.3879 -162.3631 -43.0 174.2909 -5.7448 -0.1136 -178.0157 77.0693 -159.5468 -41.5049 -102.7923 20.5916 138.6334 0.239 177.396 -179.9007 -2.7437 -154.5694 28.1718 87.3035 -89.9553 -33.7018 149.0394 61.9478 -58.1992 -178.2541 -176.6063 63.2468 -56.8081 -57.2432 -177.3901 62.5549 -179.508 -60.228 59.6859 55.8863 175.1663 -64.9197 -60.4786 58.8014 178.7154 -11.5014 170.6593 113.6837 -64.1556 -129.9813 52.1794 0.309 -179.6479 -179.6577 0.3854 179.4946 -1.1405 -0.5416 178.8232 -179.9548 -0.1692 0.0023 179.7879 0.3116 -179.9297 -179.0657 0.6931 179.8877 -0.2461 0.104 179.9702 179.9561 0.0911 0.1985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 293.03869999999984 AuxInfo=1/0/N:12,11,18,16,17,9,8,19,15,13,10,14,2,1,7,4,5,6,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1/rA:32ClClOO1OO1NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s7;s4s7s8;s8;s9;s3;s5s6s9;s1s13;s13;s15;s16;s2s17s18;s8;s9;s7;s11;s11;s11;s12;s12;s12;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379924 0.000000 2.805102 5.858450 0.000000 6.218591 7.594568 3.541006 0.000000 5.809880 9.010176 4.754050 4.658028 0.000000 7.767045 10.188533 6.178779 4.638230 2.239778 0.000000 4.784615 7.142864 2.738906 2.289022 2.681322 3.545204 0.000000 4.246554 6.778005 1.458841 2.417057 4.790760 5.765965 2.482625 0.000000 5.978476 7.811193 4.173736 2.820401 2.400702 2.470851 1.474988 3.871889 0.000000 5.074332 7.086650 2.455955 1.218637 3.936001 4.485252 1.387557 1.544083 2.493989 0.000000 4.660044 8.080005 2.332407 3.311945 4.850318 5.913310 3.209739 1.515148 4.554217 2.527875 0.000000 6.018096 7.106611 4.717274 3.868730 3.096525 3.310685 2.486325 4.770893 1.526357 3.530976 5.688608 0.000000 2.702239 4.488993 1.376828 4.025275 5.505138 6.861597 3.362620 2.437906 4.595931 3.126364 3.624102 4.737367 0.000000 6.578971 9.089228 5.051873 3.959815 1.375246 1.204280 2.456110 4.784309 1.534153 3.571217 5.043603 2.486461 5.705127 0.000000 1.710012 3.977050 2.329828 5.367700 5.993116 7.626733 4.320577 3.684197 5.467910 4.387813 4.613349 5.364541 1.414499 6.428923 0.000000 4.008865 3.993914 2.475221 3.765553 6.173676 7.157781 3.734774 2.905110 4.731932 3.248016 4.344905 4.740270 1.399795 6.078225 2.446168 0.000000 2.695330 2.691067 3.626183 6.275839 7.025589 8.570306 5.354140 4.864061 6.321633 5.430487 5.926865 5.930705 2.432937 7.385205 1.391586 2.830336 0.000000 4.512382 2.693455 3.716021 4.972430 7.180415 8.156434 4.891270 4.300610 5.695222 4.556267 5.719438 5.369228 2.412303 7.081952 2.802600 1.398596 2.447265 0.000000 3.983204 1.720583 4.138667 6.085742 7.543726 8.792079 5.571157 5.084771 6.400387 5.474020 6.366947 5.914868 2.768416 7.658897 2.397762 2.415355 1.400972 1.396418 0.000000 4.783711 6.580232 2.115942 2.605357 5.836921 6.633108 3.370335 1.113913 4.641321 2.187451 2.198302 5.450363 2.635308 5.701149 3.960756 2.686612 4.965185 4.017923 4.961442 0.000000 6.837704 8.249453 4.719426 2.366498 3.320425 2.662921 2.133693 4.102070 1.134881 2.568759 4.816692 2.193830 5.119403 2.167388 6.165796 5.006284 6.978808 5.977399 6.874828 4.682279 0.000000 3.957156 6.927799 2.391462 3.204245 2.449377 3.935905 1.023782 2.643498 2.145427 2.111851 3.206056 2.810780 3.079724 2.754194 3.765061 3.796256 4.877191 4.898941 5.335340 3.651693 3.045753 0.000000 4.541828 8.152055 2.620022 4.252462 5.765020 6.972168 4.187376 2.168319 5.586870 3.491615 1.100337 6.631058 3.821425 6.079531 4.640491 4.634768 5.939501 5.933924 6.466902 2.515663 5.883874 4.045823 0.000000 4.429336 8.393787 2.543237 3.779042 4.077530 5.385582 3.020895 2.179589 4.301210 2.829887 1.100167 5.439503 3.915601 4.505797 4.695558 4.838453 6.066599 6.177656 6.675430 3.117788 4.757237 2.782579 1.762153 0.000000 5.755793 8.923751 3.320827 3.191238 5.169195 5.857135 3.613955 2.172341 4.760138 2.770708 1.099286 6.059689 4.535559 5.164927 5.632897 5.045551 6.908528 6.438460 7.227876 2.599543 4.799538 3.850372 1.778480 1.779134 0.000000 7.065657 7.876524 5.805492 4.580502 3.554125 3.195612 3.443555 5.776168 2.182838 4.437254 6.645716 1.098828 5.815517 2.741656 6.422263 5.726939 6.906313 6.262198 6.816303 6.426082 2.531058 3.824895 7.628362 6.373897 6.919145 0.000000 5.926765 6.251954 4.561016 3.702915 4.060592 4.284604 2.760486 4.636802 2.176151 3.474861 5.787396 1.099721 4.305978 3.458263 4.984454 4.035396 5.377367 4.506094 5.143325 5.126985 2.543745 3.157854 6.665672 5.723882 6.194844 1.767572 0.000000 5.435534 6.882791 4.643683 4.599191 2.879648 3.704624 2.780511 5.002741 2.195248 4.003572 5.842607 1.098560 4.631480 2.767928 4.983223 4.873902 5.527093 5.425317 5.715465 5.779718 3.129423 2.691389 6.701722 5.451910 6.367338 1.773176 1.768462 0.000000 4.878970 4.848234 2.785695 2.961872 6.172995 6.853820 3.547612 2.631083 4.461052 2.751344 4.124195 4.670731 2.176842 5.870852 3.441745 1.089803 3.920060 2.154820 3.400688 2.200392 4.497498 3.888078 4.536240 4.758964 4.612829 5.592544 3.954829 5.038108 0.000000 2.864628 2.848162 4.494106 7.310302 7.620745 9.294917 6.220030 5.820163 7.147116 6.413698 6.765353 6.662665 3.429143 8.105260 2.164506 3.923058 1.092755 3.436367 2.175069 5.975764 7.884015 5.635073 6.706505 6.808568 7.791020 7.599920 6.171470 6.123053 5.012746 0.000000 5.604521 2.844250 4.625878 5.246765 7.875331 8.613748 5.507448 4.977727 6.147391 5.071648 6.446545 5.759754 3.405522 7.614282 3.894682 2.162698 3.432868 1.092158 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4.378179 3.759705 5.555937 4.485384 4.769021 5.742589 1.419872 6.063720 0.000000 4.111968 4.110803 2.499988 3.894537 5.573208 6.882123 3.657127 2.921990 4.699695 3.260880 4.391666 4.538233 1.418056 5.745775 2.438941 0.000000 2.779219 2.787632 3.708626 6.463858 6.265387 8.025015 5.404094 4.941305 6.413755 5.525841 6.079452 6.291977 2.466804 6.924041 1.405406 2.834334 0.000000 4.628062 2.796473 3.772830 5.104557 6.478756 7.704710 4.835319 4.333028 5.684390 4.580992 5.787345 5.207701 2.459025 6.647977 2.815137 1.412706 2.457544 0.000000 4.087263 1.820595 4.219673 6.255502 6.771984 8.225029 5.575439 5.147521 6.451687 5.542257 6.485199 6.037708 2.821040 7.172167 2.417942 2.431157 1.409467 1.405664 0.000000 4.941398 6.705916 2.135208 2.606500 5.711909 6.948700 3.312113 1.106279 4.589041 2.156133 2.180804 5.090225 2.668456 5.786286 4.008841 2.698692 5.012390 4.031864 4.997270 0.000000 7.050745 8.844647 4.787180 2.614787 3.206044 2.731753 2.098015 4.118402 1.106970 2.649750 4.636901 2.162859 5.361104 2.136992 6.425797 5.370791 7.340132 6.432229 7.324055 4.786609 0.000000 4.122848 6.974293 2.339838 3.240934 2.177885 3.856097 1.025128 2.590724 2.159960 2.082438 3.300598 3.162720 2.985143 2.609868 3.764810 3.649014 4.873234 4.784849 5.283142 3.561680 2.943981 0.000000 4.772307 8.346610 2.666126 4.212541 5.944435 7.536051 4.243353 2.174636 5.609576 3.499066 1.102512 6.628895 3.882967 6.379031 4.769291 4.668100 6.068558 5.989550 6.566786 2.502705 5.724601 4.113108 0.000000 4.776006 8.676617 2.644535 3.708859 4.411619 5.950369 3.110604 2.183329 4.324410 2.824399 1.103270 5.598092 4.037059 4.853128 4.920083 4.910826 6.293789 6.288755 6.856469 3.100054 4.419031 2.935892 1.791502 0.000000 6.024030 9.062447 3.380269 3.050959 5.650144 6.743858 3.688794 2.167169 4.783763 2.752870 1.103392 5.866329 4.585897 5.711386 5.754162 5.032800 7.014017 6.432866 7.281057 2.527829 4.580011 3.960353 1.795752 1.795088 0.000000 7.709093 8.128984 5.938675 4.133561 3.906439 2.815156 3.458888 5.640122 2.193556 4.196192 6.603695 1.102936 5.943896 2.724127 6.782328 5.605635 7.274802 6.184698 6.988077 6.127147 2.498186 4.088921 7.609000 6.473930 6.722098 0.000000 6.980505 7.114218 4.831185 2.751184 4.361634 4.071701 2.763114 4.359533 2.174986 2.977907 5.518955 1.101841 4.748208 3.461412 5.801808 4.169088 6.307428 4.835227 5.866893 4.619365 2.465624 3.571801 6.457133 5.663770 5.611933 1.795242 0.000000 6.149365 6.444913 4.705574 3.982304 3.403642 3.452834 2.792932 4.775223 2.204102 3.625326 5.953892 1.103745 4.446358 2.809926 5.124097 4.156384 5.516506 4.623538 5.275326 5.256791 3.091013 3.131322 6.821686 5.872524 6.335309 1.798370 1.797429 0.000000 4.986921 4.958711 2.786158 3.039206 5.676110 6.710863 3.405727 2.613108 4.360670 2.704130 4.118664 4.179106 2.188468 5.615405 3.439416 1.093546 3.927625 2.162274 3.415274 2.193038 4.845755 3.693277 4.530621 4.758231 4.541488 5.223714 3.596490 4.047010 0.000000 2.905953 2.927916 4.572805 7.504240 6.831401 8.673432 6.290613 5.899205 7.262792 6.517246 6.929647 7.155120 3.454443 7.612991 2.172837 3.926957 1.092633 3.449958 2.185773 6.022627 8.233607 5.659646 6.846047 7.058705 7.914745 8.093056 7.260177 6.308146 5.020251 0.000000 5.721265 2.933378 4.670734 5.340682 7.177410 8.144074 5.413016 4.987878 6.095208 5.061462 6.479227 5.395895 3.448805 7.165841 3.908351 2.177793 3.446902 1.093222 2.176301 4.542536 6.759629 5.528282 6.729778 7.057878 6.993899 6.285440 4.864530 4.872787 2.487220 4.352806 0.000000 5.768385 8.884578 5.250505 5.811663 0.994637 2.418502 3.605312 5.647453 3.301397 4.940588 5.942579 4.226814 5.753303 1.979145 5.997555 6.463462 6.881363 7.296781 7.471005 6.668510 3.989469 3.126906 6.731959 5.149106 6.491221 4.494410 5.203038 4.109429 6.628845 7.331587 8.013207 0.000000 0.3776022 0.1660945 0.1565893 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= 217 218 218 219 220 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9508 LenP2D= 29912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.74D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1739.21666755188 -1739.12597707862 0.090690473253 -1739.46779663582 -0.341819557193 -1739.34275252703 0.125044108789 -1739.61074099541 -0.267988468386 -1739.64960757806 -0.038866582643 -1739.65032717697 -0.000719598912 -1739.65062498920 -0.000297812228 -1739.65065170200 -0.000026712802 -1739.65065720225 -0.000005500253 -1739.65078360057 -0.000126398319 -1739.65078357386 0.000000026710 -1739.65078382492 -0.000000251055 -1739.65078410893 -0.000000284011 -1739.65078418209 -0.000000073163 -1739.65078418474 -0.000000002647 -1739.65078418477 -0.000000000039 -1739.65078418482 -0.000000000050 -1739.65078418480 0.000000000024 -1739.65078418 19 1.734353802939e+03 -7.488350226436e+03 2.321302729714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98889409e-02 -7.89290692e-01 4.83685515e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005541310 -0.046148945 0.014588149 0.030642565 0.008783512 -0.036377562 -0.002216075 -0.005616375 0.006935023 -0.020470744 0.067869969 0.010011479 0.018323074 -0.025598223 0.001942174 -0.066026601 0.025969016 0.000925927 0.000606615 0.002856284 -0.001662664 -0.002101585 -0.003125965 -0.001143919 -0.006602479 0.008993358 0.012210206 0.016773310 -0.053664442 -0.011067056 -0.003234586 -0.001512612 0.015111088 0.004468004 0.003243211 -0.013249183 0.001290024 -0.008568918 -0.002491599 0.045005513 -0.004899803 -0.000083176 0.005939509 0.034843827 -0.012916931 -0.003120764 0.004893404 0.003441035 0.003272149 -0.002923767 -0.003196149 0.000915557 0.008270047 -0.002095162 -0.016738834 -0.004244802 0.019918023 -0.006549202 -0.001524984 0.000067638 0.007456439 -0.017988837 -0.001882169 0.001411388 0.000789488 0.002841336 0.003123643 0.001232973 0.000265584 -0.001994394 -0.000239949 -0.003932474 -0.001662187 0.002921150 0.001039801 -0.004297976 0.000890829 -0.000850301 0.002120654 0.002606712 0.001792221 0.000355678 -0.004762033 0.001325448 -0.001617067 0.001565221 0.000784238 0.000139087 -0.000240851 -0.000142463 0.000488749 0.000759897 -0.000811501 -0.000158152 0.004571607 -0.001297061 0.067869969 0.016119643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1739.67393617380 -1739.67395833333 -0.000022159532 -1739.67395801990 0.000000313434 -1739.67395845249 -0.000000432595 -1739.67395851064 -0.000000058152 -1739.67395851521 -0.000000004566 -1739.67395851620 -0.000000000992 -1739.67395851622 -0.000000000017 -1739.67395851626 -0.000000000043 -1739.67395852 9 1.733310799973e+03 -7.447200115107e+03 2.301284095533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716503 -100.713643 -18.837738 -18.820954 -18.790174 -18.751222 -14.044254 -10.062377 -10.016739 -9.998129 -9.989167 -9.985759 -9.981723 -9.980264 -9.942856 -9.938930 -9.938568 -9.909783 -9.907091 -9.195335 -9.192622 -7.021472 -7.018527 -7.007364 -7.006631 -7.004529 -7.004280 -1.042116 -0.999931 -0.963286 -0.961907 -0.868000 -0.835021 -0.800744 -0.765773 -0.743821 -0.718317 -0.699767 -0.671569 -0.637200 -0.613833 -0.585120 -0.567430 -0.559099 -0.544279 -0.519328 -0.507466 -0.465365 -0.453342 -0.449051 -0.443530 -0.431969 -0.429570 -0.414669 -0.409740 -0.403407 -0.389669 -0.377786 -0.377049 -0.372838 -0.371043 -0.359020 -0.354712 -0.351866 -0.344888 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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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97478 1.00998 1.09203 0.92418 1.80292 1.78483 1.79956 0.22749 0.22872 0.22760 0.92349 0.69539 0.88236 0.96563 0.61616 0.89583 0.74383 1.22402 0.97462 1.01035 1.08898 0.92822 1.79502 1.80302 1.78943 0.22820 0.22724 0.22852 0.82196 0.92735 0.75203 0.82591 0.96244 0.71549 1.13235 0.85931 0.94314 0.92306 1.17299 1.14753 1.10511 0.37342 0.33484 0.28826 1.13252 0.85918 0.97252 0.86161 1.19449 1.03977 1.14157 0.40573 0.24279 0.41353 1.13235 0.85942 0.95198 0.88347 1.20280 0.99379 1.25399 0.44202 0.21819 0.50239 1.13255 0.85912 0.97976 0.85170 1.04592 1.30324 1.02273 0.23111 0.44517 0.34286 1.15914 0.83113 0.82332 0.71754 1.01789 1.01841 1.08379 0.22524 0.18447 0.32801 1.17447 0.81390 0.74454 0.61284 0.86629 0.81052 0.86844 0.10281 0.09689 0.05538 1.17432 0.81415 0.73639 0.57574 0.82265 0.89634 0.89357 0.05460 0.06571 0.07209 1.17453 0.81407 0.78850 0.26199 0.84972 0.84491 0.79445 0.09416 0.05805 0.13322 1.17421 0.81427 0.72598 0.70476 0.93664 0.92928 0.85580 0.21935 0.20213 0.13789 1.17424 0.81433 0.72703 0.69904 0.93898 0.91338 0.85750 0.21499 0.20312 0.12771 1.17440 0.81401 0.77379 0.24397 0.81623 0.93639 0.79479 0.07379 -0.18672 0.03584 1.17469 0.81388 0.81080 0.24921 0.83635 0.84637 0.73700 0.09988 0.10333 0.16383 1.17442 0.81392 0.73682 0.74124 0.89000 0.78072 0.88360 0.17829 -0.01395 0.14128 1.17432 0.81414 0.75088 0.51322 0.85884 0.90937 0.86805 0.17662 0.11054 0.12035 1.17436 0.81406 0.75267 0.51360 0.84507 0.92530 0.85483 0.16530 0.06987 0.08185 1.17437 0.81408 0.75171 0.53907 0.82455 0.93089 0.86248 0.11325 0.10284 0.12191 1.17447 0.81402 0.74688 0.65565 0.81823 0.93820 0.78690 0.12842 -0.01406 0.06649 0.51172 0.24323 0.50439 0.20945 0.47761 0.13802 0.50786 0.24785 0.50763 0.26255 0.50564 0.25354 0.50731 0.24772 0.50734 0.23118 0.50846 0.27128 0.51217 0.21461 0.50671 0.21055 0.51043 0.22843 0.46819 0.13582 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 30 31 32 Cl Cl O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.018803 -0.046621 -0.280011 -0.263703 -0.440401 -0.214162 -0.388937 -0.146065 -0.105561 0.186409 -0.700316 -0.670325 0.523514 0.164650 -0.326337 -0.296337 -0.196905 -0.235161 -0.115199 0.245047 0.286155 0.384365 0.244287 0.229815 0.240819 0.244970 0.261474 0.220262 0.273212 0.282738 0.261132 0.395993 0.00000 -3.10882523e-02 -5.04079076e-01 2.67226320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0790 -1.2812 0.6792 1.4523 -140.8347 -123.3094 -124.0044 9.4673 1.0288 -1.5986 -11.4519 6.0734 5.3784 9.4673 1.0288 -1.5986 38.9478 135.5295 100.7371 -22.1091 41.8136 53.6746 -18.1341 57.9298 -7.4448 18.0007 -6359.7352 -1599.0286 -2296.5657 76.8263 448.3742 334.3101 -1.0961 610.8892 -2.1204 -1092.9747 -1402.3871 -674.3172 -20.5160 206.6102 55.0438 0 -1739.6739585 9.3E-9 1.808E-5 -8.5141718,4.5154362,3.9987356,7.0387023,0.764902,-1.1884916 C01 [X(C12H13Cl2N1O4)] -0.0310883 -0.5040791 0.2672263 @ -0.000000017 -0.000012742 0.000007607 0.000013022 0.000000572 -0.000023328 -0.000025459 -0.000003311 -0.000033309 0.000010016 0.000008325 -0.000014235 0.000022988 0.000010619 0.000013972 0.000061829 0.000006094 0.000032132 0.000018819 -0.000015026 -0.000011620 0.000022446 0.000019738 0.000001461 -0.000002346 -0.000002727 0.000045382 -0.000033357 -0.000028656 0.000034072 0.000001533 0.000012471 0.000004824 -0.000015949 -0.000016709 -0.000015562 0.000004524 -0.000011571 0.000027326 -0.000085117 0.000018974 -0.000048549 0.000004801 0.000026134 -0.000002072 -0.000005991 0.000002776 -0.000011559 0.000007635 -0.000016891 -0.000009148 0.000003071 0.000000865 -0.000004565 -0.000025809 -0.000004600 0.000031254 0.000012764 -0.000001966 -0.000010689 -0.000007003 0.000004662 -0.000011742 0.000000192 -0.000001651 -0.000004714 -0.000002489 0.000005956 0.000005382 0.000009173 -0.000005013 -0.000004864 -0.000002679 -0.000000115 -0.000005673 0.000002212 0.000004963 0.000001661 0.000000942 0.000003139 0.000001297 0.000005697 -0.000001108 -0.000001703 0.000002671 0.000002132 0.000004214 -0.000003369 0.000001190 0.000002762 0.000001508 -0.000004007 -0.000004044 0.000003741 -0.000002518 0.000004029 293.03869999999984 AuxInfo=1/0/N:12,11,18,16,17,9,8,19,15,13,10,14,2,1,7,4,5,6,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1/rA:32ClClOO1OO1NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s7;s4s7s8;s8;s9;s3;s5s6s9;s1s13;s13;s15;s16;s2s17s18;s8;s9;s7;s11;s11;s11;s12;s12;s12;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000222643 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H13Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.03869999999984 0 1 AuxInfo=1/0/N:12,11,18,16,17,9,8,19,15,13,10,14,2,1,7,4,5,6,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1/rA:32ClClOO1OO1NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s7;s4s7s8;s8;s9;s3;s5s6s9;s1s13;s13;s15;s16;s2s17s18;s8;s9;s7;s11;s11;s11;s12;s12;s12;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18793.inp" -scrdir="/scratch/" chk=000222643-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 000222643 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000128 0.000046 0.043570 0.013610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.790748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.9312348167 232 532 232 79 79 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 32 32 32 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 0 0 0 293.03869999999984 AuxInfo=1/0/N:12,11,18,16,17,9,8,19,15,13,10,14,2,1,7,4,5,6,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1/rA:32ClClOO1OO1NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s7;s4s7s8;s8;s9;s3;s5s6s9;s1s13;s13;s15;s16;s2s17s18;s8;s9;s7;s11;s11;s11;s12;s12;s12;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552742 0.000000 2.956662 6.039674 0.000000 6.504710 7.850323 3.653048 0.000000 5.299149 8.263474 4.400577 4.843729 0.000000 7.508960 9.566142 6.187525 5.217620 2.325542 0.000000 4.990844 7.238061 2.752877 2.334996 2.612738 3.660407 0.000000 4.428455 6.935713 1.485162 2.452960 4.711561 6.084663 2.464793 0.000000 6.196192 7.951310 4.198685 2.853504 2.433580 2.463035 1.469499 3.852434 0.000000 5.294069 7.244931 2.507016 1.270784 3.955213 4.849205 1.372447 1.546324 2.476828 0.000000 4.930104 8.292784 2.410580 3.265597 5.110364 6.532698 3.284913 1.533387 4.584391 2.542034 0.000000 6.722114 7.300818 4.865090 3.323955 3.463707 3.081320 2.516852 4.607576 1.555810 3.225676 5.663695 0.000000 2.799102 4.641621 1.401448 4.178884 4.922481 6.622456 3.349917 2.477733 4.618707 3.183795 3.711229 4.852584 0.000000 6.358553 8.616431 4.941824 4.301639 1.403787 1.246413 2.476740 4.894500 1.525398 3.745289 5.401838 2.514122 5.409755 0.000000 1.812941 4.092430 2.400216 5.548363 5.328583 7.239642 4.378180 3.759705 5.555938 4.485385 4.769022 5.742590 1.419872 6.063720 0.000000 4.111968 4.110803 2.499988 3.894537 5.573208 6.882123 3.657127 2.921990 4.699695 3.260880 4.391666 4.538233 1.418057 5.745775 2.438942 0.000000 2.779219 2.787632 3.708626 6.463858 6.265386 8.025015 5.404094 4.941305 6.413755 5.525841 6.079452 6.291976 2.466804 6.924041 1.405406 2.834333 0.000000 4.628062 2.796473 3.772831 5.104557 6.478756 7.704710 4.835319 4.333028 5.684390 4.580993 5.787345 5.207701 2.459026 6.647977 2.815138 1.412706 2.457543 0.000000 4.087263 1.820595 4.219673 6.255502 6.771984 8.225029 5.575439 5.147520 6.451687 5.542257 6.485199 6.037708 2.821040 7.172167 2.417942 2.431157 1.409467 1.405664 0.000000 4.941398 6.705916 2.135208 2.606500 5.711910 6.948700 3.312113 1.106279 4.589041 2.156134 2.180804 5.090226 2.668457 5.786286 4.008841 2.698692 5.012390 4.031864 4.997270 0.000000 7.050745 8.844647 4.787180 2.614787 3.206045 2.731753 2.098015 4.118402 1.106970 2.649750 4.636901 2.162859 5.361104 2.136991 6.425798 5.370790 7.340132 6.432230 7.324055 4.786610 0.000000 4.122848 6.974294 2.339838 3.240934 2.177885 3.856097 1.025128 2.590725 2.159960 2.082438 3.300598 3.162720 2.985144 2.609867 3.764811 3.649015 4.873234 4.784849 5.283143 3.561681 2.943981 0.000000 4.772306 8.346610 2.666126 4.212541 5.944434 7.536050 4.243353 2.174635 5.609576 3.499065 1.102512 6.628894 3.882966 6.379030 4.769291 4.668100 6.068558 5.989550 6.566786 2.502705 5.724601 4.113107 0.000000 4.776006 8.676617 2.644534 3.708859 4.411619 5.950369 3.110603 2.183329 4.324409 2.824399 1.103270 5.598092 4.037058 4.853127 4.920083 4.910826 6.293789 6.288755 6.856468 3.100053 4.419031 2.935891 1.791501 0.000000 6.024030 9.062447 3.380269 3.050959 5.650144 6.743857 3.688793 2.167169 4.783762 2.752870 1.103392 5.866328 4.585897 5.711384 5.754162 5.032800 7.014016 6.432866 7.281057 2.527829 4.580011 3.960353 1.795752 1.795088 0.000000 7.709094 8.128984 5.938674 4.133561 3.906440 2.815157 3.458888 5.640122 2.193556 4.196192 6.603695 1.102936 5.943896 2.724127 6.782329 5.605635 7.274802 6.184698 6.988077 6.127147 2.498186 4.088921 7.608999 6.473930 6.722097 0.000000 6.980505 7.114218 4.831184 2.751184 4.361634 4.071701 2.763114 4.359533 2.174986 2.977907 5.518955 1.101840 4.748208 3.461412 5.801808 4.169088 6.307428 4.835227 5.866893 4.619366 2.465624 3.571801 6.457133 5.663769 5.611933 1.795242 0.000000 6.149366 6.444914 4.705574 3.982304 3.403642 3.452834 2.792932 4.775223 2.204102 3.625326 5.953892 1.103744 4.446358 2.809926 5.124098 4.156384 5.516507 4.623539 5.275326 5.256792 3.091012 3.131322 6.821686 5.872523 6.335308 1.798370 1.797428 0.000000 4.986921 4.958712 2.786158 3.039205 5.676110 6.710863 3.405728 2.613108 4.360671 2.704130 4.118664 4.179105 2.188468 5.615405 3.439417 1.093546 3.927625 2.162275 3.415274 2.193038 4.845754 3.693278 4.530621 4.758231 4.541487 5.223714 3.596490 4.047011 0.000000 2.905952 2.927917 4.572805 7.504239 6.831401 8.673432 6.290612 5.899205 7.262792 6.517246 6.929647 7.155120 3.454443 7.612991 2.172837 3.926957 1.092633 3.449958 2.185773 6.022626 8.233607 5.659646 6.846047 7.058704 7.914744 8.093056 7.260177 6.308147 5.020252 0.000000 5.721264 2.933378 4.670733 5.340681 7.177410 8.144074 5.413015 4.987877 6.095208 5.061462 6.479227 5.395894 3.448805 7.165840 3.908351 2.177793 3.446902 1.093222 2.176301 4.542536 6.759628 5.528282 6.729777 7.057877 6.993899 6.285440 4.864529 4.872787 2.487221 4.352806 0.000000 5.768386 8.884579 5.250505 5.811663 0.994637 2.418501 3.605312 5.647453 3.301396 4.940589 5.942580 4.226814 5.753303 1.979145 5.997556 6.463462 6.881363 7.296782 7.471006 6.668511 3.989469 3.126906 6.731959 5.149106 6.491220 4.494409 5.203037 4.109429 6.628845 7.331587 8.013206 0.000000 C12H13Cl2NO4 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 0 0 0 293.03869999999984 AuxInfo=1/0/N:12,11,18,16,17,9,8,19,15,13,10,14,2,1,7,4,5,6,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,18.1/rA:32ClClOO1OO1NCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3;s7;s4s7s8;s8;s9;s3;s5s6s9;s1s13;s13;s15;s16;s2s17s18;s8;s9;s7;s11;s11;s11;s12;s12;s12;s16;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3776022 0.1660945 0.1565893 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= 11026 NPrTT= 55051 LenC2= 9508 LenP2D= 29912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.74D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 219 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1739.25359700274 -1738.56152391787 0.692073084869 -1739.29477513193 -0.733251214063 -1739.52224712445 -0.227471992515 -1739.63911440212 -0.116867277672 -1739.66888829472 -0.029773892602 -1739.67316235381 -0.004274059092 -1739.67386220818 -0.000699854369 -1739.67391884149 -0.000056633309 -1739.67392295895 -0.000004117457 -1739.67392015552 0.000002803431 -1739.67391888846 0.000001267060 -1739.67392090235 -0.000002013895 -1739.67392103131 -0.000000128954 -1739.67392114716 -0.000000115858 -1739.67392115268 -0.000000005517 -1739.67392115357 -0.000000000890 -1739.67392115359 -0.000000000020 -1739.67392115362 -0.000000000029 -1739.67392115 19 1.733310822653e+03 -7.447200286503e+03 2.301284307880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604096. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.22D-14 1.01D-09 XBig12= 2.63D+02 8.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.22D-14 1.01D-09 XBig12= 9.50D+01 3.25D+00. 96 vectors produced by pass 2 Test12= 1.22D-14 1.01D-09 XBig12= 4.12D-01 9.29D-02. 96 vectors produced by pass 3 Test12= 1.22D-14 1.01D-09 XBig12= 6.41D-04 3.74D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.01D-09 XBig12= 1.52D-07 3.13D-05. 9 vectors produced by pass 5 Test12= 1.22D-14 1.01D-09 XBig12= 1.80D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.01D-09 XBig12= 2.75D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.226 -26.900 156.796 9.770 17.146 158.186 300.059 -52.091 271.295 30.115 57.035 317.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2456.800S Mon Dec 4 11:52:53 2017 -100.71650 -100.71365 -18.83773 -18.82095 -18.79017 -18.75122 -14.04423 -10.06237 -10.01672 -9.99814 -9.98916 -9.98577 -9.98173 -9.98026 -9.94286 -9.93893 -9.93857 -9.90978 -9.90709 -9.19533 -9.19263 -7.02147 -7.01854 -7.00736 -7.00663 -7.00454 -7.00429 -1.04211 -0.99993 -0.96328 -0.96190 -0.86799 -0.83503 -0.80075 -0.76578 -0.74382 -0.71831 -0.69977 -0.67157 -0.63720 -0.61383 -0.58512 -0.56743 -0.55910 -0.54427 -0.51933 -0.50746 -0.46537 -0.45335 -0.44905 -0.44353 -0.43196 -0.42957 -0.41466 -0.40974 -0.40340 -0.38967 -0.37778 -0.37705 -0.37283 -0.37104 -0.35902 -0.35471 -0.35187 -0.34489 -0.34388 -0.33275 -0.32635 -0.31276 -0.30742 -0.30056 -0.28153 -0.27996 -0.27600 -0.25999 -0.24512 -0.23535 -0.22578 -0.20978 -0.07487 -0.06915 -0.05531 -0.04565 -0.04476 -0.00723 0.01247 0.04033 0.06984 0.07577 0.08647 0.09023 0.09729 0.10010 0.10991 0.11891 0.12327 0.13324 0.13676 0.14722 0.14772 0.15530 0.16053 0.16486 0.16982 0.17456 0.18396 0.19072 0.20104 0.21159 0.21561 0.23053 0.23426 0.25185 0.25772 0.26388 0.26734 0.27652 0.28880 0.29893 0.31520 0.31973 0.32697 0.33017 0.33476 0.33983 0.34333 0.35071 0.35887 0.36733 0.37703 0.37924 0.38352 0.38710 0.39631 0.39886 0.40054 0.41306 0.42708 0.43266 0.45420 0.45708 0.45900 0.48606 0.49186 0.49734 0.51325 0.52040 0.53753 0.54976 0.57830 0.58696 0.59137 0.59386 0.61129 0.64082 0.64239 0.64740 0.66867 0.68079 0.68699 0.69329 0.71808 0.72628 0.73568 0.75003 0.77360 0.78673 0.80143 0.81579 0.82273 0.83851 0.85298 0.86091 0.87024 0.88222 0.90007 0.93821 0.94721 0.95838 0.96227 0.97782 0.99548 1.00282 1.02429 1.05553 1.07518 1.08272 1.10289 1.10532 1.11517 1.13624 1.15544 1.19358 1.21019 1.21916 1.22934 1.28962 1.29453 1.33073 1.43394 1.47691 1.57819 1.66733 1.72288 1.80462 5.85994 5.87034 5.89068 5.89771 5.90249 5.90710 8.76428 8.85161 22.22768 22.36191 22.42368 22.48600 22.54883 22.56078 22.56830 22.60388 22.61555 22.62355 22.66275 22.75129 31.49064 41.42359 41.51014 41.55160 41.55975 217.65846 217.76280 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 30 31 32 Cl Cl O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.018700 -0.046634 -0.279968 -0.263727 -0.440391 -0.214148 -0.389106 -0.146039 -0.105518 0.186610 -0.700337 -0.670391 0.523451 0.164619 -0.326413 -0.296401 -0.196819 -0.235183 -0.115193 0.245034 0.286146 0.384384 0.244288 0.229822 0.240818 0.244996 0.261470 0.220275 0.273183 0.282718 0.261163 0.395991 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 Cl Cl O O O O N C C C C C C C C C C C C -0.018700 -0.046634 -0.279968 -0.263727 -0.044400 -0.214148 -0.004722 0.098995 0.180628 0.186610 0.014590 0.056350 0.523451 0.164619 -0.326413 -0.023218 0.085899 0.025980 -0.115193 0.00000 -8.21233438e-02 3.90781203e-01 4.08475499e-01 1.85225586e+02 -2.68998343e+01 1.56795571e+02 9.76958846e+00 1.71461241e+01 1.58185613e+02 -6.9365 -3.3389 -0.0026 -0.0021 -0.0015 4.3256 15.0626 21.4513 24.9644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7341 21.0339 24.7650 42.4882 67.8282 76.2316 89.0041 111.0398 134.8850 165.4261 166.4000 201.6444 204.4751 214.9099 234.2387 245.6995 261.3786 294.9499 303.0639 336.7598 371.0521 405.0688 406.9229 440.4557 465.1612 489.6746 531.5765 548.2698 565.3887 610.5702 630.0951 635.1446 675.9075 694.0912 701.2129 703.0644 714.8108 790.8078 793.9296 806.1326 861.5188 881.2295 909.2222 926.0767 934.0910 1002.6895 1027.5069 1030.4876 1067.6802 1079.0251 1086.2387 1105.1309 1121.6539 1153.2706 1157.1391 1221.0709 1233.7830 1254.7294 1276.9795 1287.5328 1298.2493 1320.0019 1330.9655 1359.6556 1379.9484 1388.0370 1389.2120 1456.4611 1462.7324 1464.2787 1472.1802 1479.5932 1494.8445 1570.2873 1593.7891 1611.2790 1677.5955 3001.7075 3003.0444 3017.0290 3026.7565 3108.5526 3108.6281 3111.2193 3117.8136 3159.2676 3179.6088 3182.6638 3512.8515 3530.8404 6.7603 5.7239 10.4892 8.7189 6.5127 5.2363 5.9239 4.5899 6.5437 8.1261 5.7497 1.3892 3.7217 2.8852 1.2308 3.1758 4.5866 4.1121 6.1077 7.8258 8.4770 4.7547 8.8237 3.3508 6.0419 4.3470 3.8343 4.1678 4.5555 1.3793 4.0203 7.2773 1.2987 5.2938 3.2320 4.2031 3.7784 3.7238 3.9258 1.4322 1.3882 3.8437 2.4694 3.0261 1.3386 1.9889 3.2800 2.5442 1.9841 2.0507 2.4224 1.9115 2.5455 1.3628 2.6040 3.5101 1.5561 1.3721 1.5613 1.3078 2.0781 1.2753 1.5054 4.9852 1.1968 5.1801 1.2147 1.8364 1.2117 1.1519 1.0601 1.0477 1.9493 7.6453 7.7075 8.6428 9.2008 1.0349 1.0349 1.0823 1.0857 1.1015 1.1005 1.1010 1.1015 1.0885 1.0960 1.0941 1.0778 1.0645 0.0009 0.0015 0.0038 0.0093 0.0177 0.0179 0.0276 0.0333 0.0701 0.1310 0.0938 0.0333 0.0917 0.0785 0.0398 0.1130 0.1846 0.2108 0.3305 0.5229 0.6876 0.4597 0.8609 0.3830 0.7702 0.6141 0.6384 0.7381 0.8580 0.3029 0.9404 1.7297 0.3496 1.5026 0.9363 1.2241 1.1375 1.3721 1.4580 0.5484 0.6071 1.7586 1.2028 1.5291 0.6882 1.1781 2.0403 1.5918 1.3326 1.4068 1.6840 1.3755 1.8869 1.0680 2.0543 3.0835 1.3957 1.2727 1.5000 1.2773 2.0637 1.3092 1.5712 5.4299 1.3427 5.8801 1.3812 2.2952 1.5275 1.4551 1.3537 1.3513 2.5664 11.1071 11.5352 13.2204 15.2563 5.4939 5.4987 5.8043 5.8603 6.2714 6.2660 6.2790 6.3086 6.4013 6.5286 6.5297 7.8361 7.8190 0.6528 0.9620 0.5783 3.0250 7.6398 0.0923 0.8043 0.4343 0.7944 0.7372 0.3528 2.8795 2.2850 3.3215 1.9920 1.9706 5.3995 1.9828 8.7190 2.4513 1.7880 6.9651 1.6576 5.2216 12.2717 19.4378 36.7928 5.3692 7.6916 115.7791 13.5457 22.7542 53.8904 41.6168 80.0967 5.7047 27.5476 22.3902 11.6835 54.7532 20.4616 34.3248 14.9970 28.3264 0.7455 132.4160 96.8651 26.8980 51.3136 23.8468 28.3914 74.5090 4.7548 6.9064 44.9948 176.7824 8.8993 45.8684 3.7128 20.2125 32.6548 3.0867 2.8019 19.0810 23.3311 3.6941 23.1699 196.0340 71.7617 71.9066 8.0534 16.9048 226.9356 19.9650 7.8104 159.7925 238.7584 11.1933 10.7092 11.1637 10.5579 17.8909 15.8994 18.7270 8.7495 3.0169 0.2897 1.0148 55.7661 38.0459 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.06 -0.03 -0.09 -0.07 0.11 -0.01 0.03 -0.04 -0.12 0.12 -0.01 0.29 -0.14 0.01 0.22 -0.11 0.10 0.02 0.02 -0.03 0.00 0.03 -0.04 0.01 0.03 -0.02 -0.04 0.06 -0.03 0.03 0.06 -0.08 -0.09 0.05 -0.22 -0.03 0.01 -0.01 0.18 -0.08 0.04 -0.04 0.02 0.00 -0.03 -0.01 0.02 -0.06 0.00 0.03 -0.05 -0.04 0.05 -0.07 -0.03 0.06 0.00 0.00 -0.04 -0.08 0.11 0.11 0.08 -0.02 -0.04 0.05 0.04 -0.09 0.02 0.09 -0.08 0.04 0.05 -0.08 -0.10 0.07 -0.19 -0.22 0.14 -0.25 -0.01 -0.03 -0.35 -0.03 -0.02 0.01 -0.06 0.01 0.04 -0.06 -0.06 0.07 0.40 -0.21 0.05 -0.06 -0.05 0.03 -0.14 -0.10 0.00 0.01 0.11 -0.05 0.11 -0.06 -0.01 -0.03 0.11 -0.01 0.15 -0.08 0.00 0.04 0.05 0.01 -0.02 0.07 -0.02 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