Gaussian 09 GINC-KIMIK2153 CBGUSER 000111108 EM64L-G09RevD.01 9-Aug-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 300.48159999999984 0 1 AuxInfo=1/0/N:9,10,17,15,18,16,14,8,13,11,12,3,2,1,7,5,6,4/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,16.1,17.1/rA:26ClClClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s8;s9;s5s7s10;s4s6s8;s4;s1s13;s13;s2s15;s14;s3s16s17;s8;s9;s9;s10;s10;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20393.inp" -scrdir="/scratch/" chk=000111108.chk nprocshared=12 mem=21GB #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 000111108 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 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 16 17 17 14 16 18 12 13 11 12 8 11 24 9 12 19 10 20 21 11 22 23 14 15 17 16 25 18 18 26 1.7252 1.7289 1.729 1.3903 1.3968 1.2214 1.2239 1.4354 1.3907 1.0154 1.5169 1.4951 1.0936 1.5284 1.0975 1.0939 1.5091 1.0926 1.0945 1.3779 1.3788 1.395 1.3948 1.0868 1.395 1.395 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 11 7 7 7 9 9 12 8 8 8 10 10 20 9 9 9 11 11 22 5 5 7 4 4 6 4 4 14 1 1 13 13 13 16 2 2 15 14 14 18 3 3 16 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 11 24 24 9 12 19 12 19 19 10 20 21 20 21 21 11 22 23 22 23 23 7 10 10 6 8 8 14 15 15 13 17 17 16 25 25 15 18 18 18 26 26 16 17 17 112.7779 112.9728 123.8197 123.1558 103.7816 106.7321 109.2885 112.7892 113.7651 110.0235 104.3019 109.3491 114.705 108.7835 111.9965 107.5725 103.4928 111.8225 111.4057 111.0401 108.7607 110.1216 127.2584 125.3316 107.3807 127.0983 108.6923 124.2092 120.0459 117.5377 122.4163 122.1437 119.0486 118.8077 118.783 120.328 120.889 117.7999 122.1968 120.0033 119.9958 119.8916 120.1126 122.1874 117.8188 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 11 11 11 24 24 24 8 8 24 24 7 7 7 12 12 12 19 19 19 7 7 9 9 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 4 4 15 15 4 4 14 14 1 1 13 13 13 13 25 25 2 2 15 15 14 14 26 26 4 4 4 4 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 13 13 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 6 8 14 15 9 12 19 9 12 19 5 10 5 10 10 20 21 10 20 21 10 20 21 4 6 4 6 4 6 11 22 23 11 22 23 11 22 23 5 7 5 7 5 7 1 17 1 17 16 25 16 25 18 26 18 26 2 18 2 18 3 17 3 17 3 16 3 16 -0.1126 -179.9958 -89.9802 90.001 -17.7196 101.6338 -139.4182 164.8239 -75.8228 43.1253 -177.662 0.4377 -0.186 177.9137 27.1842 -89.0286 150.0556 -87.9401 155.8471 34.9313 145.8456 29.6328 -91.2829 179.3767 -0.5107 -67.2874 112.8252 60.908 -118.9794 -26.8952 -146.4853 89.8043 89.7112 -29.8789 -153.5893 -151.517 88.8928 -34.8176 -164.9738 16.8802 -44.8487 137.0053 76.4786 -101.6675 0.0149 179.9778 -179.9654 -0.0024 -179.9745 0.0771 0.0062 -179.9422 179.9666 -0.0225 0.0025 -179.9866 179.9798 -0.0099 -0.0721 179.9382 0.0055 -179.9791 179.9948 0.0101 -179.9916 -0.0064 -0.0026 179.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7780 LenP2D= 24649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00291 0.01019 0.01114 0.01237 0.02070 0.02151 0.02156 0.02156 0.02162 0.02200 0.02229 0.02260 0.02278 0.02326 0.03220 0.03579 0.04391 0.04631 0.05002 0.05356 0.05644 0.06057 0.06658 0.06966 0.07935 0.08535 0.10883 0.13719 0.15215 0.15997 0.16002 0.18193 0.19699 0.22472 0.23371 0.24160 0.24600 0.24699 0.24997 0.24999 0.25002 0.25135 0.25996 0.26609 0.27633 0.28713 0.29346 0.30955 0.32617 0.32761 0.33679 0.33971 0.34318 0.34389 0.34451 0.34526 0.35025 0.35192 0.39259 0.42725 0.43007 0.44152 0.45076 0.45380 0.46432 0.46641 0.47491 0.49471 0.50655 0.91531 0.93978 RFO step: Lambda=-8.36778706D-08. 1 2 3 0.00216217 0.00000193 0.00000000 0.00000117 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.41998 3.41030 3.40939 2.71305 2.68124 2.37314 2.33732 2.75538 2.64301 1.92893 2.97675 2.90188 2.08712 2.92279 2.08425 2.07969 2.91015 2.08077 2.08915 2.66962 2.65972 2.65685 2.66129 2.06513 2.66932 2.66555 2.06471 2.06823 2.00419 2.15229 2.10893 1.79252 1.95870 1.96876 1.94228 1.92795 1.87441 1.81702 1.88739 1.94802 1.92937 1.98971 1.88977 1.83051 1.98281 1.96256 1.91951 1.88649 1.87975 2.18769 2.23147 1.86400 2.15518 1.88205 2.24595 2.12353 2.06694 2.09096 2.10093 2.07828 2.10391 2.09334 2.08351 2.10633 2.06875 2.11909 2.09534 2.08538 2.10265 2.09515 2.11988 2.06591 2.09740 -0.10901 3.03294 -1.32083 1.88470 -0.31726 1.77031 -2.39274 3.02474 -1.17087 0.94926 -3.07774 0.05728 -0.13111 3.00391 0.43684 -1.61546 2.59085 -1.66211 2.56877 0.49190 2.54067 0.48837 -1.58850 2.92428 -0.21693 -1.36112 1.78086 0.75096 -2.39025 -0.41318 -2.50984 1.63263 1.60989 -0.48677 -2.62749 -2.53981 1.64671 -0.49401 -2.91222 0.23616 -0.77396 2.37441 1.27381 -1.86100 0.04306 -3.08576 3.11986 -0.00896 3.08238 -0.05805 0.00349 -3.13694 -3.12190 0.01582 0.00709 -3.13838 -3.13946 0.00374 0.00096 -3.13903 -0.00174 3.13763 3.13821 -0.00561 3.13964 0.00020 0.00190 -3.13754 0.00002 -0.00004 -0.00004 0.00009 -0.00006 -0.00009 -0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00013 0.00017 0.00000 -0.00015 -0.00002 -0.00006 -0.00015 -0.00002 -0.00002 0.00005 0.00004 -0.00003 -0.00010 0.00001 -0.00004 -0.00007 -0.00003 0.00001 -0.00009 0.00004 -0.00001 -0.00002 -0.00002 -0.00012 0.00000 -0.00003 0.00001 0.00000 0.00013 -0.00003 -0.00008 0.00003 0.00008 -0.00010 0.00004 0.00002 -0.00010 -0.00015 0.00010 -0.00006 0.00011 0.00008 -0.00010 0.00007 -0.00003 0.00006 0.00000 -0.00001 0.00005 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00005 -0.00008 -0.00008 0.00016 -0.00007 0.00001 0.00006 -0.00008 0.00002 0.00007 -0.00016 0.00007 0.00009 0.00002 -0.00008 0.00006 0.00020 0.00027 0.00032 0.00016 -0.00005 -0.00020 -0.00009 -0.00066 -0.00080 -0.00070 -0.00003 -0.00040 0.00058 0.00021 0.00049 0.00068 0.00062 0.00055 0.00073 0.00068 0.00057 0.00075 0.00069 -0.00111 -0.00104 -0.00125 -0.00118 -0.00125 -0.00118 -0.00072 -0.00076 -0.00079 -0.00097 -0.00102 -0.00104 -0.00083 -0.00088 -0.00091 0.00032 0.00070 0.00037 0.00076 0.00040 0.00079 0.00003 -0.00005 0.00019 0.00011 0.00006 0.00002 -0.00010 -0.00014 -0.00011 -0.00010 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00006 0.00008 0.00010 0.00005 0.00006 -0.00004 -0.00005 -0.00005 -0.00007 0.00003 -0.00014 -0.00016 0.00016 -0.00006 -0.00008 -0.00001 0.00003 0.00010 0.00000 -0.00002 -0.00011 -0.00004 0.00001 0.00003 0.00000 0.00004 -0.00001 0.00001 0.00008 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00004 0.00008 0.00007 -0.00006 0.00000 -0.00001 -0.00015 0.00004 0.00017 0.00000 0.00001 0.00010 -0.00012 0.00003 -0.00002 -0.00008 -0.00003 -0.00009 0.00017 -0.00004 0.00007 -0.00007 0.00008 -0.00001 -0.00006 0.00001 0.00004 0.00009 0.00002 -0.00011 0.00005 -0.00012 0.00007 0.00006 0.00002 -0.00009 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00098 0.00024 -0.00108 -0.00104 -0.00019 -0.00040 -0.00019 -0.00080 -0.00102 -0.00081 -0.00042 -0.00003 0.00018 0.00057 0.00034 0.00047 0.00043 0.00044 0.00057 0.00054 0.00031 0.00044 0.00040 -0.00098 -0.00177 -0.00115 -0.00194 -0.00109 -0.00188 -0.00035 -0.00049 -0.00049 -0.00039 -0.00053 -0.00053 -0.00049 -0.00063 -0.00063 0.00064 0.00023 0.00065 0.00024 0.00080 0.00040 0.00002 0.00004 -0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00008 0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00003 -0.00015 -0.00008 0.00001 0.00006 -0.00006 -0.00001 0.00004 0.00000 0.00008 0.00003 0.00021 -0.00001 0.00001 0.00017 -0.00021 -0.00011 -0.00008 -0.00012 0.00008 -0.00001 0.00003 -0.00007 -0.00007 -0.00009 0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00005 0.00000 -0.00001 -0.00012 0.00002 -0.00003 0.00007 -0.00004 0.00021 0.00004 -0.00014 0.00003 0.00007 -0.00025 0.00008 0.00019 -0.00010 -0.00014 0.00020 -0.00018 0.00014 0.00006 -0.00018 0.00004 -0.00012 0.00023 -0.00003 0.00006 -0.00002 0.00006 -0.00004 -0.00005 0.00000 0.00005 0.00014 0.00003 -0.00017 -0.00003 -0.00020 0.00023 0.00000 0.00003 -0.00002 -0.00009 0.00002 0.00007 -0.00016 0.00008 0.00008 0.00004 -0.00007 0.00003 0.00118 0.00050 -0.00075 -0.00087 -0.00024 -0.00060 -0.00028 -0.00146 -0.00183 -0.00150 -0.00045 -0.00043 0.00076 0.00078 0.00083 0.00114 0.00105 0.00099 0.00131 0.00122 0.00087 0.00119 0.00110 -0.00209 -0.00281 -0.00240 -0.00312 -0.00234 -0.00306 -0.00106 -0.00125 -0.00128 -0.00136 -0.00155 -0.00158 -0.00132 -0.00151 -0.00153 0.00095 0.00093 0.00102 0.00100 0.00120 0.00119 0.00005 -0.00001 0.00018 0.00012 0.00000 0.00007 -0.00013 -0.00006 -0.00009 -0.00010 -0.00003 -0.00005 -0.00006 0.00004 -0.00013 -0.00002 0.00009 0.00015 -0.00001 0.00005 0.00001 -0.00005 0.00002 -0.00003 3.42019 3.41029 3.40940 2.71321 2.68103 2.37303 2.33724 2.75526 2.64309 1.92891 2.97679 2.90181 2.08705 2.92270 2.08429 2.07966 2.91012 2.08073 2.08917 2.66961 2.65975 2.65681 2.66129 2.06512 2.66920 2.66557 2.06468 2.06830 2.00415 2.15250 2.10898 1.79238 1.95873 1.96884 1.94203 1.92802 1.87459 1.81693 1.88725 1.94822 1.92919 1.98985 1.88982 1.83032 1.98285 1.96244 1.91974 1.88645 1.87981 2.18768 2.23153 1.86395 2.15513 1.88205 2.24600 2.12367 2.06697 2.09079 2.10090 2.07808 2.10413 2.09333 2.08354 2.10631 2.06866 2.11910 2.09542 2.08522 2.10273 2.09523 2.11991 2.06584 2.09743 -0.10783 3.03345 -1.32158 1.88382 -0.31750 1.76971 -2.39303 3.02328 -1.17270 0.94775 -3.07819 0.05685 -0.13035 3.00469 0.43767 -1.61432 2.59190 -1.66112 2.57008 0.49311 2.54154 0.48956 -1.58741 2.92219 -0.21974 -1.36352 1.77773 0.74862 -2.39331 -0.41424 -2.51109 1.63135 1.60852 -0.48832 -2.62907 -2.54114 1.64521 -0.49554 -2.91127 0.23709 -0.77294 2.37541 1.27502 -1.85981 0.04311 -3.08576 3.12004 -0.00884 3.08238 -0.05799 0.00336 -3.13701 -3.12199 0.01571 0.00706 -3.13843 -3.13952 0.00378 0.00083 -3.13906 -0.00165 3.13779 3.13819 -0.00556 3.13964 0.00014 0.00193 -3.13757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.008138 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.131628e-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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 16 17 17 14 16 18 12 13 11 12 8 11 24 9 12 19 10 20 21 11 22 23 14 15 17 16 25 18 18 26 1.8098 1.8047 1.8042 1.4357 1.4189 1.2558 1.2369 1.4581 1.3986 1.0207 1.5752 1.5356 1.1045 1.5467 1.1029 1.1005 1.54 1.1011 1.1055 1.4127 1.4075 1.4059 1.4083 1.0928 1.4125 1.4106 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 11 7 7 7 9 9 12 8 8 8 10 10 20 9 9 9 11 11 22 5 5 7 4 4 6 4 4 14 1 1 13 13 13 16 2 2 15 14 14 18 3 3 16 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 11 24 24 9 12 19 12 19 19 10 20 21 20 21 21 11 22 23 22 23 23 7 10 10 6 8 8 14 15 15 13 17 17 16 25 25 15 18 18 18 26 26 16 17 17 118.501 114.8314 123.3173 120.833 102.7037 112.2253 112.8017 111.2844 110.4634 107.3956 104.1077 108.1394 111.6136 110.5447 114.0019 108.2758 104.8803 113.6065 112.4463 109.98 108.0877 107.7015 125.3456 127.854 106.7992 123.4829 107.8335 128.6835 121.6692 118.4268 119.8031 120.3745 119.0766 120.5449 119.9395 119.3765 120.684 118.5308 121.4148 120.0543 119.4837 120.4728 120.043 121.4599 118.3677 120.1722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 11 11 11 24 24 24 8 8 24 24 7 7 7 12 12 12 19 19 19 7 7 9 9 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 4 4 15 15 4 4 14 14 1 1 13 13 13 13 25 25 2 2 15 15 14 14 26 4 4 4 4 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 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 13 13 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 6 8 14 15 9 12 19 9 12 19 5 10 5 10 10 20 21 10 20 21 10 20 21 4 6 4 6 4 6 11 22 23 11 22 23 11 22 23 5 7 5 7 5 7 1 17 1 17 16 25 16 25 18 26 18 26 2 18 2 18 3 17 3 17 3 16 3 -6.2456 173.7749 -75.6779 107.9851 -18.1777 101.4316 -137.094 173.3047 -67.086 54.3884 -176.3417 3.2821 -7.5123 172.1115 25.0291 -92.559 148.445 -95.2322 147.1797 28.1837 145.5695 27.9814 -91.0146 167.549 -12.429 -77.9864 102.0355 43.0267 -136.9514 -23.6734 -143.8031 93.5427 92.2396 -27.89 -150.5443 -145.5206 94.3497 -28.3045 -166.8577 13.5309 -44.3448 136.0438 72.9841 -106.6272 2.4674 -176.8009 178.755 -0.5133 176.6072 -3.3262 0.1998 -179.7335 -178.8717 0.9063 0.4061 -179.816 -179.8775 0.2142 0.055 -179.8533 -0.0996 179.7732 179.806 -0.3212 179.888 0.0113 0.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.48159999999984 AuxInfo=1/0/N:9,10,17,15,18,16,14,8,13,11,12,3,2,1,7,5,6,4/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,16.1,17.1/rA:26ClClClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s8;s9;s5s7s10;s4s6s8;s4;s1s13;s13;s2s15;s14;s3s16s17;s8;s9;s9;s10;s10;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243047 0.000000 5.359182 3.237200 0.000000 3.005704 5.048900 5.881308 0.000000 6.313896 9.649333 10.258421 5.511594 0.000000 3.785178 5.506487 6.258772 2.341747 4.176251 0.000000 5.329767 7.715611 8.788634 3.575750 2.341515 2.621688 0.000000 4.442493 6.931454 7.997496 2.345393 3.535157 2.406437 1.435429 0.000000 4.157703 7.939192 8.581727 2.942832 3.560614 3.428678 2.323566 1.516930 0.000000 4.458533 8.761260 9.107473 3.967408 2.429217 3.631763 2.337822 2.404722 1.528434 0.000000 5.384882 8.743570 9.418437 4.365089 1.221397 3.347142 1.390733 2.356456 2.385341 1.509104 0.000000 3.513385 5.652014 6.545997 1.390339 4.272764 1.223901 2.351939 1.495131 2.508681 3.172642 3.198554 0.000000 2.721111 3.962878 4.484516 1.396819 6.470904 2.687508 4.672499 3.622428 4.220359 5.040421 5.414458 2.321189 0.000000 1.725230 4.517819 3.987261 2.403528 6.838869 3.308533 5.403354 4.443820 4.702756 5.271503 5.856685 3.155221 1.377873 0.000000 4.012496 2.680316 4.026955 2.373435 7.323960 3.286847 5.358706 4.403585 5.285231 6.163768 6.309474 3.123517 1.378839 2.415914 0.000000 4.514799 1.728893 2.739516 3.650571 8.423186 4.275787 6.594622 5.722275 6.549268 7.315651 7.474767 4.353130 2.387234 2.789715 1.394849 0.000000 2.694336 4.026981 2.680743 3.670341 8.005107 4.292635 6.631104 5.753440 6.089041 6.581538 7.096844 4.376085 2.386811 1.394967 2.789829 2.416087 0.000000 3.995449 2.739560 1.728979 4.152912 8.727734 4.700575 7.149757 6.292961 6.889554 7.495533 7.819992 4.862914 2.756315 2.416095 2.416109 1.394986 1.394958 0.000000 5.178682 6.869601 8.319343 2.614246 4.302424 3.103152 2.072056 1.093574 2.198634 3.331922 3.191477 2.133309 3.924182 4.963182 4.461384 5.843389 6.235094 6.605534 0.000000 5.107609 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4.902730 2.590907 7.320397 3.460236 5.180509 4.257628 5.330032 6.319481 6.303057 3.196387 2.143772 3.394734 1.086821 2.164091 3.876556 3.406920 4.073715 5.973569 5.173745 7.329741 6.271446 5.234723 0.000000 2.831838 4.896005 2.809931 4.553894 8.505635 5.060514 7.356683 6.530772 6.696197 7.041792 7.660067 5.198159 3.375186 2.154735 3.877955 3.402997 1.088127 2.157078 7.104831 7.669891 6.003351 7.886976 6.272747 7.855195 4.964666 0.000000 0.6760842 0.1503494 0.1342421 -18.73259 -14.02679 -10.05443 -10.00489 -9.99870 -9.99811 -9.99758 -9.99606 -9.97389 -9.95387 -9.95261 -9.92261 -9.90869 -9.22192 -9.21462 -9.21453 -7.04764 -7.04041 -7.04029 -7.03366 -7.03309 -7.02641 -7.02637 -7.02562 -7.02555 -1.07037 -0.99217 -0.96661 -0.88673 -0.88326 -0.85326 -0.82525 -0.79143 -0.74151 -0.72496 -0.70373 -0.68188 -0.62245 -0.60726 -0.57882 -0.55233 -0.54689 -0.50902 -0.50083 -0.48566 -0.47207 -0.45090 -0.44100 -0.43409 -0.43171 -0.41816 -0.41147 -0.40067 -0.39965 -0.38729 -0.37888 -0.37752 -0.36208 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97464 1.00947 1.09236 0.92247 1.79552 1.79014 1.80281 0.22734 0.22784 0.22714 0.83759 0.76883 0.92607 0.77758 0.66580 0.94475 0.74383 1.22402 0.97463 1.00958 1.09310 0.91989 1.79618 1.78966 1.80262 0.22728 0.22790 0.22729 0.84630 0.76272 0.92239 0.78205 0.65602 0.94785 0.74383 1.22402 0.97463 1.00962 1.09329 0.91904 1.78570 1.80319 1.79954 0.22818 0.22674 0.22755 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0.18160 0.20215 1.17432 0.81393 0.74414 0.63565 0.89086 0.84955 0.87015 0.03624 -0.10209 0.19702 1.17432 0.81401 0.75135 0.50532 0.88720 0.93998 0.81189 -0.02416 0.12596 0.18677 1.17432 0.81393 0.74390 0.64578 0.82279 0.93836 0.84986 0.00083 -0.03537 0.18385 0.51670 0.19620 0.51656 0.23274 0.51408 0.22755 0.51304 0.22632 0.51219 0.22533 0.49092 0.18047 0.50877 0.20822 0.50878 0.20614 1.9447 0.1712 4.3845 4.7995 -145.7348 -113.1676 -130.2393 -3.4731 -16.9839 3.4373 -16.0209 16.5463 -0.5254 -3.4731 -16.9839 3.4373 -79.5528 34.6159 20.9894 -75.0891 -11.1573 85.7857 -43.3589 7.3360 2.2185 4.7264 -8776.7694 -1374.0038 -557.2572 -102.7969 -308.1986 -151.4200 2.4723 73.0520 -3.0039 -1451.6198 -1509.8659 -325.8027 6.1780 42.1990 -37.5357 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 0 300.48159999999984 AuxInfo=1/0/N:9,10,17,15,18,16,14,8,13,11,12,3,2,1,7,5,6,4/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,16.1,17.1/rA:26ClClClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s8;s9;s5s7s10;s4s6s8;s4;s1s13;s13;s2s15;s14;s3s16s17;s8;s9;s9;s10;s10;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426382 0.000000 5.529794 3.294784 0.000000 3.093594 5.189966 6.039411 0.000000 6.505472 10.430903 11.020898 5.767018 0.000000 3.528551 6.110038 6.669336 2.355906 4.450926 0.000000 5.337339 8.366775 9.348612 3.698257 2.359105 2.896446 0.000000 4.329076 7.370193 8.313190 2.402007 3.605458 2.502427 1.458084 0.000000 4.004488 8.299651 8.790563 3.110446 3.665588 3.460449 2.370135 1.575231 0.000000 4.527071 9.332245 9.589147 4.256876 2.514382 3.751717 2.360655 2.461962 1.546674 0.000000 5.475863 9.429528 10.039903 4.590666 1.255809 3.577223 1.398620 2.407272 2.446849 1.539983 0.000000 3.393925 6.109855 6.885707 1.435682 4.452917 1.236855 2.485547 1.535610 2.568188 3.314701 3.353274 0.000000 2.802956 4.087261 4.622042 1.418851 6.854907 2.806081 4.919584 3.740000 4.350786 5.355908 5.738798 2.453232 0.000000 1.809773 4.616834 4.082149 2.472559 7.248710 3.316636 5.633958 4.514234 4.750975 5.554063 6.174812 3.222491 1.412701 0.000000 4.111839 2.769086 4.119019 2.428036 7.858928 3.665453 5.786027 4.682235 5.534030 6.588655 6.784038 3.432631 1.407464 2.439908 0.000000 4.622045 1.804650 2.812547 3.721120 9.054341 4.697872 7.085787 6.015433 6.775213 7.760245 8.013432 4.675868 2.437774 2.812471 1.408294 0.000000 2.779397 4.122109 2.768207 3.754113 8.526398 4.429900 6.960876 5.885798 6.151529 6.900708 7.501864 4.524362 2.447696 1.405945 2.826800 2.446991 0.000000 4.095302 2.812371 1.804171 4.235540 9.350022 5.014337 7.594494 6.521768 7.036130 7.894022 8.326017 5.117957 2.818175 2.432789 2.443587 1.412544 1.410550 0.000000 4.963606 7.188188 8.491070 2.487556 4.399141 3.239420 2.143368 1.104458 2.217580 3.368858 3.264812 2.142903 3.886948 4.888856 4.602205 5.998552 6.222978 6.689275 0.000000 4.882594 8.898282 9.564447 3.766832 4.089865 4.439715 2.875611 2.186234 1.102937 2.192256 2.971050 3.434724 5.079775 5.578021 6.169150 7.453787 6.972483 7.799839 2.359143 0.000000 3.108357 7.851913 8.053774 2.780577 4.576708 3.529712 3.293331 2.229265 1.100526 2.233409 3.376979 2.637226 3.817760 3.997539 5.103616 6.235261 5.367389 6.345071 2.785045 1.785751 0.000000 5.288078 10.346194 10.532932 5.214177 2.793849 4.852119 3.200455 3.385858 2.229032 1.101096 2.177787 4.375849 6.332039 6.469071 7.586844 8.757748 7.806356 8.853257 4.139900 2.425224 2.848358 0.000000 3.939227 9.188065 9.109133 4.336293 2.919009 3.531119 2.989112 3.017656 2.218137 1.105530 2.156595 3.378125 5.199454 5.147565 6.499294 7.539328 6.406876 7.498874 4.048058 3.081950 2.466799 1.781815 0.000000 6.050307 8.367515 9.597143 4.151491 2.655313 3.120406 1.020744 2.191559 3.359540 3.332208 2.112223 2.926089 5.290017 6.127552 5.958899 7.245888 7.384115 7.873084 2.596061 3.796818 4.245037 4.130154 3.879188 0.000000 4.967132 2.900696 4.991316 2.636341 7.851402 3.905951 5.642955 4.602061 5.655473 6.775625 6.796079 3.553778 2.164310 3.426950 1.092821 2.179054 3.919572 3.438491 4.310076 6.173446 5.398206 7.768813 6.843732 5.684974 0.000000 2.910843 4.986304 2.886996 4.642960 9.014138 5.130204 7.652272 6.623220 6.703878 7.318883 8.035124 5.303742 3.439483 2.174510 3.919396 3.436767 1.092599 2.174073 7.057773 7.550426 5.846698 8.158998 6.701154 8.135752 5.012170 0.000000 0.7259141 0.1340964 0.1205958 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= 206 206 206 206 206 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7674 LenP2D= 24110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.41D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 206 206 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2083.06857543717 -2082.38637590859 0.682199528576 -2083.11909273508 -0.732716826493 -2083.33487218540 -0.215779450314 -2083.38622027981 -0.051348094415 -2083.41978525453 -0.033564974721 -2083.42256861183 -0.002783357299 -2083.42292839209 -0.000359780260 -2083.42298758894 -0.000059196849 -2083.42299087668 -0.000003287738 -2083.42299229305 -0.000001416367 -2083.42321617988 -0.000223886830 -2083.42321667973 -0.000000499852 -2083.42321632698 0.000000352753 -2083.42321680109 -0.000000474111 -2083.42321681596 -0.000000014869 -2083.42321681644 -0.000000000483 -2083.42321681652 -0.000000000076 -2083.42321681659 -0.000000000076 -2083.42321681660 -0.000000000007 -2083.42321682 20 2.077809701996e+03 -8.238506825899e+03 2.419203801548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064787. IVT= 167762 IEndB= 167762 NGot= 2818572288 MDV= 2522904322 LenX= 2522904322 LenY= 2522855481 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65089971e-01 6.73514655e-02 1.72500709e+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 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.026106487 -0.028425827 0.001785547 0.024453387 0.028027463 -0.001669020 0.033999675 -0.003990968 -0.013367556 -0.000683126 -0.001201317 0.007280196 -0.036675623 0.008269183 -0.039797751 0.018604644 -0.000212274 -0.023389268 -0.025455769 0.004058890 -0.002332485 -0.000177185 0.019550217 -0.002355450 -0.007123591 -0.019135978 0.017249712 0.003395267 -0.003757907 0.009628191 0.020477152 0.000403555 0.016742184 -0.013742265 0.002859888 0.014437403 -0.004264376 0.006254359 0.010924942 0.025547870 0.001888773 -0.007552561 0.008324098 0.007512296 0.000253817 -0.012846275 -0.005953546 0.003515816 0.000031922 -0.008113916 -0.001694373 -0.015796560 -0.003577960 0.004903820 0.005361342 0.000872591 0.010354016 -0.001328867 0.001993216 0.004121280 0.006115805 0.001183259 0.002783931 -0.003886573 -0.004162033 -0.003030276 0.001117341 -0.005974538 -0.004750029 0.000483323 0.001102757 -0.003848379 -0.001412322 0.003327169 0.001107718 0.001587191 -0.002797355 -0.001301426 0.039797751 0.012961624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2083.44946190605 -2083.44949468185 -0.000032775800 -2083.44949466275 0.000000019103 -2083.44949484169 -0.000000178934 -2083.44949488207 -0.000000040382 -2083.44949489217 -0.000000010102 -2083.44949489325 -0.000000001081 -2083.44949489325 0.000000000005 -2083.44949489331 -0.000000000066 -2083.44949489 9 2.076375399839e+03 -8.142062565332e+03 2.371856777037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064787. IVT= 167762 IEndB= 167762 NGot= 2818572288 MDV= 2522904322 LenX= 2522904322 LenY= 2522855481 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.33276 -0.46621 0.43572 0.03116 -1.50950 0.35139 0.73515 0.37417 -1.61552 0.61168 1.24438 -0.27330 -0.21241 0.03144 -0.54041 1.10410 0.52703 0.53712 2.94457 -0.43253 3.17151 -0.60287 0.27576 0.06527 0.08590 -0.46515 -0.02883 -0.00519 -0.02293 -0.00234 -0.03028 -0.07321 0.07187 0.06608 -0.07580 -0.32480 -0.19085 -0.10073 -0.08368 -0.01726 0.00579 0.00870 -0.19447 0.02644 -0.02083 -0.00057 0.01475 0.02935 0.12122 -0.00941 -0.00791 -0.05178 -0.00662 -0.06817 -0.03839 -0.01604 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97494 1.00969 1.09294 0.92854 1.79327 1.79112 1.80279 0.22778 0.22814 0.22743 0.80520 0.77631 0.92238 0.76772 0.72683 0.96157 0.74385 1.22400 0.97491 1.00983 1.09504 0.92262 1.79364 1.79090 1.80264 0.22776 0.22811 0.22755 0.81038 0.77436 0.91950 0.76395 0.71568 0.96161 0.74385 1.22400 0.97491 1.00985 1.09528 0.92162 1.78369 1.80250 1.80097 0.22867 0.22704 0.22769 0.68240 0.92377 0.89818 0.58452 0.92106 0.93090 1.13236 0.85930 0.94598 0.91105 0.98297 1.27214 1.17512 0.17292 0.46822 0.38080 1.13252 0.85918 0.97615 0.84787 1.04751 1.29137 1.03883 0.28758 0.44052 0.31042 1.13256 0.85908 0.98399 0.84608 1.29637 1.00628 1.06711 0.40835 0.35397 0.19878 1.15917 0.83117 0.82642 0.69840 1.01690 1.00145 1.09371 0.21389 0.20394 0.31236 1.17433 0.81409 0.73041 0.62633 0.81121 0.91444 0.87949 0.01437 0.13514 0.09526 1.17429 0.81422 0.72642 0.64075 0.90794 0.84518 0.90517 0.17581 0.10706 0.14670 1.17423 0.81426 0.72650 0.63768 0.90871 0.89771 0.88344 0.18056 0.15453 0.13722 1.17462 0.81416 0.79577 0.23352 0.80750 0.86123 0.79130 0.08513 0.15301 0.12482 1.17475 0.81383 0.81322 0.27524 0.85457 0.71009 0.84139 0.07004 0.16965 0.07230 1.17438 0.81400 0.76905 0.27128 0.77953 0.92324 0.84513 -0.04487 -0.26421 0.15204 1.17443 0.81392 0.74119 0.70640 0.86215 0.83336 0.85869 0.07262 -0.00229 0.23930 1.17434 0.81406 0.75358 0.53064 0.88844 0.93884 0.80260 0.01154 0.19546 0.21712 1.17443 0.81398 0.74219 0.65757 0.86420 0.83623 0.85273 0.00991 -0.10133 0.21003 1.17435 0.81405 0.75300 0.51707 0.88227 0.94126 0.80125 -0.03312 0.13801 0.20224 1.17444 0.81397 0.74161 0.67856 0.79302 0.91738 0.84131 0.00197 -0.07065 0.20497 0.51118 0.21097 0.51388 0.23515 0.51118 0.23791 0.50900 0.23270 0.50688 0.23255 0.48867 0.18506 0.50499 0.21055 0.50498 0.20737 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 Cl Cl Cl O O O N C C C C C C C C C C C H H H H H H H H -0.004509 0.013663 0.019086 -0.300844 -0.231960 -0.152570 -0.357401 -0.195065 -0.443538 -0.514830 0.158931 0.204910 0.580427 -0.299777 -0.326616 -0.059947 -0.190380 -0.096572 0.277855 0.250971 0.250910 0.258301 0.260570 0.326271 0.284455 0.287658 0.00000 7.46153013e-01 1.43360856e-02 1.58425114e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8965 0.0364 4.0268 4.4512 -152.6640 -113.5202 -129.9810 -2.0769 -16.1479 2.3194 -20.6089 18.5349 2.0740 -2.0769 -16.1479 2.3194 -63.3603 31.1315 12.5669 -80.6363 -21.5818 81.0903 -55.8339 5.5537 -2.2833 5.2128 -10307.3066 -1340.1361 -469.2972 -64.7012 -431.8541 -154.0653 -27.6829 -10.9575 -34.3915 -1615.5284 -1664.3807 -308.7475 -1.8856 16.7259 -35.6554 0 -2083.4494949 7.727E-9 3.82E-5 -15.3222182,13.7802181,1.5420001,-1.5441514,-12.0055855,1.7244514 C01 [X(C11H8Cl3N1O3)] 0.746153 0.0143361 1.5842511 @ -0.000008082 -0.000017877 -0.000015417 -0.000030264 -0.000025135 0.000005404 -0.000042818 0.000011081 0.000010007 0.000110514 -0.000074097 0.000041735 0.000065138 0.000006006 0.000067765 0.000002300 -0.000040434 0.000044983 0.000045937 0.000041016 0.000015413 0.000044349 0.000007336 -0.000006830 0.000012412 -0.000007777 -0.000027655 -0.000035408 -0.000001150 0.000010234 -0.000066664 -0.000043542 -0.000083864 -0.000109762 0.000091015 -0.000085647 -0.000087104 0.000058925 0.000041537 0.000072241 0.000031831 0.000000148 -0.000010037 -0.000014290 -0.000019644 0.000035220 0.000004181 0.000004147 -0.000032553 -0.000034228 -0.000008293 0.000047826 0.000026136 -0.000000962 -0.000010944 -0.000020247 -0.000001567 -0.000012037 -0.000008619 -0.000000406 -0.000011415 -0.000004795 0.000002185 0.000012409 -0.000008423 0.000001344 0.000008924 0.000010253 -0.000010913 -0.000009481 0.000006284 0.000010368 0.000007327 0.000000774 0.000009743 0.000001970 0.000005775 -0.000003817 300.48159999999984 AuxInfo=1/0/N:9,10,17,15,18,16,14,8,13,11,12,3,2,1,7,5,6,4/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,16.1,17.1/rA:26ClClClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s8;s9;s5s7s10;s4s6s8;s4;s1s13;s13;s2s15;s14;s3s16s17;s8;s9;s9;s10;s10;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000111108 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8Cl3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.48159999999984 0 1 AuxInfo=1/0/N:9,10,17,15,18,16,14,8,13,11,12,3,2,1,7,5,6,4/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,16.1,17.1/rA:26ClClClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s8;s9;s5s7s10;s4s6s8;s4;s1s13;s13;s2s15;s14;s3s16s17;s8;s9;s9;s10;s10;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24871.inp" -scrdir="/scratch/" chk=000111108-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000111108 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 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000181 0.000051 0.046364 0.015937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.523548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.3809802271 220 500 220 78 78 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 26 26 26 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 0 300.48159999999984 AuxInfo=1/0/N:9,10,17,15,18,16,14,8,13,11,12,3,2,1,7,5,6,4/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,16.1,17.1/rA:26ClClClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s8;s9;s5s7s10;s4s6s8;s4;s1s13;s13;s2s15;s14;s3s16s17;s8;s9;s9;s10;s10;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426382 0.000000 5.529794 3.294784 0.000000 3.093593 5.189966 6.039412 0.000000 6.505472 10.430902 11.020898 5.767018 0.000000 3.528550 6.110037 6.669337 2.355906 4.450926 0.000000 5.337338 8.366774 9.348612 3.698257 2.359105 2.896446 0.000000 4.329076 7.370193 8.313191 2.402007 3.605458 2.502427 1.458083 0.000000 4.004487 8.299650 8.790563 3.110446 3.665587 3.460448 2.370134 1.575230 0.000000 4.527071 9.332245 9.589148 4.256876 2.514381 3.751717 2.360655 2.461962 1.546674 0.000000 5.475863 9.429528 10.039903 4.590665 1.255809 3.577223 1.398620 2.407272 2.446848 1.539983 0.000000 3.393924 6.109855 6.885707 1.435681 4.452917 1.236855 2.485547 1.535611 2.568188 3.314701 3.353274 0.000000 2.802956 4.087260 4.622042 1.418851 6.854907 2.806082 4.919584 3.740001 4.350786 5.355909 5.738799 2.453232 0.000000 1.809774 4.616833 4.082150 2.472558 7.248709 3.316635 5.633957 4.514234 4.750974 5.554063 6.174812 3.222491 1.412701 0.000000 4.111839 2.769086 4.119019 2.428036 7.858928 3.665453 5.786027 4.682235 5.534030 6.588655 6.784038 3.432631 1.407463 2.439908 0.000000 4.622044 1.804651 2.812547 3.721120 9.054341 4.697871 7.085787 6.015433 6.775213 7.760245 8.013432 4.675867 2.437773 2.812470 1.408294 0.000000 2.779397 4.122109 2.768208 3.754113 8.526398 4.429900 6.960876 5.885798 6.151528 6.900708 7.501864 4.524361 2.447696 1.405945 2.826800 2.446991 0.000000 4.095302 2.812370 1.804172 4.235539 9.350021 5.014337 7.594493 6.521768 7.036129 7.894022 8.326017 5.117956 2.818174 2.432788 2.443587 1.412543 1.410551 0.000000 4.963605 7.188188 8.491070 2.487556 4.399141 3.239420 2.143368 1.104458 2.217579 3.368858 3.264812 2.142903 3.886948 4.888855 4.602204 5.998551 6.222977 6.689274 0.000000 4.882593 8.898281 9.564448 3.766831 4.089864 4.439715 2.875610 2.186234 1.102937 2.192256 2.971049 3.434724 5.079775 5.578020 6.169150 7.453787 6.972483 7.799839 2.359143 0.000000 3.108358 7.851913 8.053775 2.780576 4.576708 3.529711 3.293330 2.229264 1.100526 2.233409 3.376978 2.637226 3.817760 3.997539 5.103616 6.235260 5.367389 6.345071 2.785044 1.785750 0.000000 5.288077 10.346193 10.532932 5.214176 2.793849 4.852118 3.200455 3.385858 2.229031 1.101095 2.177787 4.375848 6.332039 6.469070 7.586844 8.757747 7.806355 8.853256 4.139900 2.425223 2.848357 0.000000 3.939227 9.188064 9.109133 4.336292 2.919008 3.531119 2.989112 3.017656 2.218137 1.105531 2.156595 3.378125 5.199454 5.147564 6.499293 7.539327 6.406875 7.498874 4.048058 3.081950 2.466799 1.781815 0.000000 6.050307 8.367515 9.597143 4.151491 2.655312 3.120407 1.020744 2.191558 3.359539 3.332207 2.112223 2.926089 5.290017 6.127552 5.958899 7.245888 7.384115 7.873084 2.596061 3.796817 4.245037 4.130153 3.879189 0.000000 4.967132 2.900696 4.991316 2.636342 7.851402 3.905951 5.642955 4.602061 5.655473 6.775625 6.796079 3.553777 2.164309 3.426949 1.092821 2.179054 3.919572 3.438491 4.310075 6.173446 5.398206 7.768812 6.843732 5.684974 0.000000 2.910843 4.986303 2.886997 4.642959 9.014138 5.130204 7.652272 6.623220 6.703878 7.318883 8.035124 5.303742 3.439483 2.174510 3.919396 3.436766 1.092598 2.174073 7.057772 7.550426 5.846698 8.158998 6.701154 8.135752 5.012170 0.000000 C11H8Cl3NO3 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 0 300.48159999999984 AuxInfo=1/0/N:9,10,17,15,18,16,14,8,13,11,12,3,2,1,7,5,6,4/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,16.1,17.1/rA:26ClClClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s8;s9;s5s7s10;s4s6s8;s4;s1s13;s13;s2s15;s14;s3s16s17;s8;s9;s9;s10;s10;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7259143 0.1340964 0.1205958 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= 9316 NPrTT= 46152 LenC2= 7674 LenP2D= 24110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.41D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 206 206 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2083.10816504027 -2082.36503469651 0.743130343767 -2083.17340795592 -0.808373259417 -2083.39783901189 -0.224431055967 -2083.41869344482 -0.020854432931 -2083.44575624170 -0.027062796878 -2083.44908914006 -0.003332898362 -2083.44935095360 -0.000261813534 -2083.44938143825 -0.000030484659 -2083.44938782427 -0.000006386021 -2083.44939106540 -0.000003241125 -2083.44946390522 -0.000072839820 -2083.44946248667 0.000001418551 -2083.44946449385 -0.000002007184 -2083.44946451526 -0.000000021405 -2083.44946459150 -0.000000076246 -2083.44946459851 -0.000000007009 -2083.44946459879 -0.000000000276 -2083.44946459879 -0.000000000005 -2083.44946459887 -0.000000000080 -2083.44946460 20 2.076375541778e+03 -8.142063134985e+03 2.371857148380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065143. IVT= 168118 IEndB= 168118 NGot= 2818572288 MDV= 2522903966 LenX= 2522903966 LenY= 2522855125 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905089. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.37D-14 1.23D-09 XBig12= 3.80D+02 7.68D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.37D-14 1.23D-09 XBig12= 1.06D+02 1.44D+00. 78 vectors produced by pass 2 Test12= 1.37D-14 1.23D-09 XBig12= 8.08D-01 1.68D-01. 78 vectors produced by pass 3 Test12= 1.37D-14 1.23D-09 XBig12= 1.88D-03 5.49D-03. 72 vectors produced by pass 4 Test12= 1.37D-14 1.23D-09 XBig12= 6.11D-07 6.04D-05. 16 vectors produced by pass 5 Test12= 1.37D-14 1.23D-09 XBig12= 7.42D-11 1.67D-06. 3 vectors produced by pass 6 Test12= 1.37D-14 1.23D-09 XBig12= 2.53D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.486 -17.529 151.528 3.012 4.762 96.318 386.218 -41.275 290.698 4.982 21.637 186.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1445.500S Wed Aug 9 16:59:38 2017 -100.74053 -100.73403 -100.73387 -18.84779 -18.80214 -18.74154 -14.03954 -10.06419 -10.01786 -10.00981 -10.00912 -10.00863 -10.00841 -9.98850 -9.96434 -9.96230 -9.93419 -9.92016 -9.21932 -9.21289 -9.21274 -7.04544 -7.03919 -7.03903 -7.03110 -7.03090 -7.02476 -7.02463 -7.02412 -7.02398 -1.04985 -0.98188 -0.95571 -0.87826 -0.86709 -0.83084 -0.80644 -0.78188 -0.73795 -0.72333 -0.70344 -0.68335 -0.61915 -0.60486 -0.57795 -0.55115 -0.54626 -0.50018 -0.49684 -0.47961 -0.47122 -0.44819 -0.43806 -0.42855 -0.42724 -0.41588 -0.40554 -0.40058 -0.39520 -0.38412 -0.37687 -0.37383 -0.36313 -0.34797 -0.34649 -0.33930 -0.32407 -0.31405 -0.30880 -0.30574 -0.30085 -0.29680 -0.28711 -0.26915 -0.25919 -0.24308 -0.23275 -0.20879 -0.09120 -0.08571 -0.07961 -0.07394 -0.04497 -0.02835 -0.00811 0.04123 0.04647 0.05474 0.08023 0.08949 0.09260 0.10789 0.11528 0.12294 0.13215 0.14108 0.15069 0.15855 0.16032 0.17427 0.18105 0.19197 0.20625 0.21050 0.21767 0.23427 0.24469 0.26022 0.26335 0.27386 0.29119 0.29546 0.30434 0.30757 0.31450 0.32296 0.32757 0.33175 0.33899 0.34788 0.35045 0.35401 0.35621 0.36060 0.36942 0.37501 0.38019 0.39245 0.39653 0.40564 0.41542 0.43347 0.46762 0.47535 0.48360 0.49018 0.49532 0.49686 0.51291 0.51899 0.53403 0.56150 0.58199 0.60400 0.60596 0.61760 0.63338 0.65191 0.67067 0.67245 0.67875 0.68495 0.69505 0.72024 0.73568 0.74970 0.76044 0.77759 0.79028 0.81315 0.83350 0.83798 0.84038 0.86527 0.88120 0.88308 0.90273 0.92106 0.92590 0.93345 0.95194 0.96447 0.98810 1.01647 1.03910 1.07832 1.08595 1.10248 1.13510 1.13951 1.17454 1.19111 1.24610 1.30382 1.34687 1.38100 1.40268 1.66176 1.67473 1.72885 5.82851 5.83135 5.85667 5.86601 5.86835 5.88093 5.89227 5.91267 5.93447 8.69299 8.83404 8.88250 22.20944 22.34512 22.41566 22.45330 22.53129 22.54698 22.58989 22.59923 22.62452 22.63907 22.73092 31.45869 41.50131 41.51605 41.54772 217.58411 217.74190 217.79774 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 Cl Cl Cl O O O N C C C C C C C C C C C H H H H H H H H -0.004499 0.013650 0.019101 -0.300885 -0.231961 -0.152617 -0.357351 -0.195220 -0.443595 -0.514761 0.158912 0.205038 0.580504 -0.299776 -0.326661 -0.059925 -0.190402 -0.096603 0.277891 0.251003 0.250939 0.258287 0.260559 0.326270 0.284448 0.287653 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 Cl Cl Cl O O O N C C C C C C C C C C C -0.004499 0.013650 0.019101 -0.300885 -0.231961 -0.152617 -0.031080 0.082671 0.058347 0.004085 0.158912 0.205038 0.580504 -0.299776 -0.042213 -0.059925 0.097251 -0.096603 0.00000 7.37016505e-01 -1.12525100e-01 -1.58459370e+00 2.40485585e+02 -1.75287744e+01 1.51528358e+02 3.01154052e+00 4.76216718e+00 9.63177840e+01 -5.3130 0.0015 0.0022 0.0030 2.4733 4.4785 14.9615 33.0367 43.4660 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7920 33.0175 43.4544 47.3911 70.2247 97.2467 117.9233 158.5451 166.6990 178.5660 199.1560 224.9092 253.7526 287.8618 309.5193 313.0843 358.6442 407.1562 446.2645 451.3051 495.7546 498.8592 546.4626 581.6391 582.0806 627.2303 642.3252 647.5316 674.0621 681.7348 716.0450 757.7253 799.7407 834.7073 857.5322 863.2066 883.1166 894.9729 930.1735 1002.9601 1021.0928 1033.0523 1060.0730 1105.1338 1107.3645 1150.7516 1177.1295 1203.4137 1227.2134 1227.5109 1258.1669 1277.4171 1321.5821 1329.2379 1345.2511 1362.4413 1382.8506 1439.4462 1454.2493 1477.4800 1564.0923 1580.4886 1678.3448 1691.4074 3022.7115 3028.6348 3042.1891 3097.9136 3113.7108 3182.2392 3184.6463 3572.3359 7.2670 12.5354 5.5407 15.4574 12.2451 8.6326 3.8999 10.0186 5.1476 25.5684 6.0114 6.8091 6.8281 7.3778 5.8522 21.3067 11.5880 12.0474 3.3036 5.2134 2.5849 2.6525 7.2656 4.9979 3.6464 3.0151 5.2381 5.4132 6.3630 4.1920 5.0669 4.6114 3.1247 3.3020 1.5197 5.2624 1.5993 2.7925 3.1546 2.4208 3.6083 4.3649 2.6427 1.9826 1.8502 1.2587 1.3713 5.5783 1.5881 1.3113 1.9823 1.4097 1.4670 7.1411 1.6547 10.5516 1.7716 3.1617 1.0848 1.0888 10.5054 8.0899 8.9037 11.5354 1.0644 1.0770 1.0717 1.0987 1.1039 1.0928 1.0936 1.0788 0.0009 0.0081 0.0062 0.0205 0.0356 0.0481 0.0320 0.1484 0.0843 0.4803 0.1405 0.2029 0.2590 0.3602 0.3303 1.2305 0.8782 1.1767 0.3876 0.6256 0.3743 0.3889 1.2783 0.9962 0.7279 0.6989 1.2733 1.3373 1.7034 1.1479 1.5306 1.5599 1.1775 1.3555 0.6584 2.3103 0.7349 1.3179 1.6081 1.4347 2.2166 2.7446 1.7498 1.4266 1.3367 0.9820 1.1195 4.7597 1.4092 1.1642 1.8488 1.3553 1.5096 7.4340 1.7643 11.5400 1.9960 3.8598 1.3517 1.4004 15.1422 11.9063 14.7769 19.4438 5.7300 5.8206 5.8438 6.2128 6.3060 6.5201 6.5346 8.1110 1.5910 0.6258 0.7194 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