Gaussian 09 GINC-KIMIK2108 CBGUSER 000163680 EM64L-G09RevD.01 4-Sep-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 201.5687999999999 0 1 AuxInfo=1/0/N:7,8,9,14,12,11,10,13,6,1,5,4,3,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:28ClO1NN2NCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s6;s1s3;s10;s4s11;s2s5s11;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4017.inp" -scrdir="/scratch/" chk=000163680.chk nprocshared=8 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 000163680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 14 14 14 10 13 4 6 10 12 13 14 25 7 8 9 15 16 17 18 19 20 21 22 23 11 12 13 24 26 27 28 1.6962 1.2507 1.324 1.4889 1.338 1.3358 1.4067 1.4454 1.016 1.5449 1.545 1.5488 1.0973 1.0907 1.0964 1.0965 1.0907 1.0971 1.0962 1.0964 1.0965 1.3735 1.4078 1.4318 1.0809 1.0929 1.0922 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 13 13 14 3 3 3 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 1 1 3 10 10 12 4 4 11 2 2 5 5 5 5 26 26 27 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 10 10 12 14 25 25 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 11 11 12 13 13 11 24 24 5 11 11 26 27 28 27 28 28 116.9548 116.934 126.1112 101.4807 123.5051 118.7981 117.6737 109.7107 109.7446 113.9529 109.6634 106.8487 106.804 110.5371 114.5753 111.0468 105.1513 107.1799 107.9386 110.9761 114.5872 110.5455 107.8395 107.2225 105.2683 111.5962 111.2821 111.2913 107.3559 107.3403 107.7632 122.7531 132.8477 104.3991 104.482 126.4905 129.0275 112.7042 118.6855 128.6103 120.259 122.8173 116.9084 109.8351 108.708 108.5205 110.2011 109.5295 110.0189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 4 4 4 10 10 10 4 4 6 6 3 3 14 14 25 25 13 13 13 25 25 25 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 1 1 3 3 10 10 13 13 10 10 12 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 4 4 6 6 6 6 6 6 10 10 10 10 12 12 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 7 8 9 7 8 9 1 11 1 11 11 24 2 11 2 11 26 27 28 26 27 28 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 13 12 13 4 24 4 24 2 5 2 5 179.9973 0.0034 -119.9878 119.4579 -0.2485 60.0055 -60.5488 179.7449 179.967 0.0024 -0.0263 -179.991 -0.0079 179.9821 -0.007 -178.6231 178.2017 -0.4144 -42.9782 -163.6236 76.7326 138.7943 18.1489 -101.4949 166.8292 -74.6009 48.0051 -72.5673 46.0026 168.6087 42.836 161.4059 -75.9881 -49.0265 73.4011 -167.8639 -169.6095 -47.1819 71.5532 74.9588 -162.6136 -43.8785 179.9874 -60.1117 60.1 -58.6707 61.2303 -178.558 58.6342 178.5352 -61.2531 -179.9662 0.0167 -0.0068 179.9761 0.0096 -179.9791 -179.9726 0.0386 60.0008 -121.4216 -120.0206 58.5571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33746 LenC2= 6213 LenP2D= 20518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.36D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00231 0.00238 0.00266 0.00274 0.00811 0.00902 0.01256 0.01544 0.01683 0.02129 0.02697 0.03278 0.04003 0.04943 0.05295 0.05338 0.05359 0.05427 0.05673 0.05704 0.05714 0.05942 0.06736 0.07500 0.07866 0.15062 0.15665 0.15781 0.15906 0.15916 0.15966 0.15998 0.16000 0.16003 0.16006 0.16028 0.16135 0.16235 0.16741 0.18040 0.18226 0.21166 0.23012 0.24427 0.24832 0.25735 0.25927 0.27638 0.28166 0.28470 0.30126 0.31175 0.33856 0.33996 0.34016 0.34060 0.34082 0.34089 0.34111 0.34382 0.34496 0.34579 0.34955 0.35075 0.35898 0.36684 0.39047 0.39152 0.40853 0.42168 0.44658 0.45143 0.48621 0.51189 0.54188 0.59721 0.81864 RFO step: Lambda=-7.29122238D-08. 1 2 3 0.00136632 0.00000205 0.00000000 0.00000188 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.37437 2.40049 2.64766 2.86442 2.61695 2.57217 2.63226 2.76980 1.92814 2.93146 2.93175 2.92187 2.08697 2.08259 2.08661 2.08649 2.08235 2.08699 2.08777 2.08163 2.08160 2.66406 2.70255 2.81428 2.05892 2.08222 2.09040 2.08991 2.08111 1.92377 2.27828 1.83198 2.12856 2.07545 2.07661 1.90273 1.90108 1.89171 1.94941 1.90905 1.90896 1.90251 1.95842 1.92770 1.88649 1.88949 1.89758 1.92729 1.95979 1.90239 1.89579 1.88994 1.88699 1.88499 1.94725 1.94792 1.90109 1.90076 1.88103 2.16612 2.21947 1.89734 1.80769 2.22513 2.24964 1.96394 2.06990 2.24834 2.13429 2.15448 1.99435 1.87273 1.94627 1.94284 1.89602 1.90365 1.90126 3.14050 -0.00920 -2.07388 2.07816 0.00267 1.07774 -1.05342 -3.12890 3.12911 0.01005 -0.02180 -3.14086 0.00507 3.10257 0.02981 -3.09977 -3.03414 0.11946 0.05377 -2.02052 2.13538 3.11767 1.04338 -1.08390 3.09737 -1.09682 1.02350 -1.08413 1.00487 3.12518 1.03168 3.12068 -1.04219 -1.01827 1.10041 -3.09236 -3.12092 -1.00225 1.08817 1.04640 -3.11811 -1.02770 3.13992 -1.05447 1.05111 -1.07072 1.01809 3.12366 1.06941 -3.12497 -1.01939 -3.12465 0.05504 -0.00647 -3.10997 0.00077 -3.09113 3.10353 0.01162 0.39079 -2.76297 -2.70321 0.42621 -0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00002 -0.00004 -0.00001 0.00009 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00009 -0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00008 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00010 -0.00002 -0.00008 0.00008 -0.00003 -0.00005 -0.00002 0.00011 -0.00010 0.00008 0.00003 -0.00010 0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00005 0.00003 0.00004 0.00016 0.00014 0.00015 -0.00008 0.00001 -0.00019 -0.00009 0.00010 -0.00036 0.00026 0.00028 0.00081 0.00082 0.00069 0.00068 0.00069 0.00014 0.00013 0.00014 0.00003 0.00006 0.00005 0.00007 0.00010 0.00009 0.00005 0.00008 0.00008 -0.00014 -0.00013 -0.00012 -0.00018 -0.00017 -0.00015 -0.00016 -0.00016 -0.00014 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00014 0.00003 0.00004 -0.00007 -0.00009 0.00042 0.00002 0.00054 0.00275 0.00273 0.00261 0.00259 -0.00007 -0.00002 0.00002 0.00003 0.00008 -0.00002 0.00008 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00010 0.00001 -0.00002 0.00005 0.00002 -0.00006 0.00007 -0.00001 -0.00007 0.00000 -0.00023 -0.00017 0.00021 -0.00003 0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00006 -0.00006 0.00001 0.00000 0.00012 -0.00011 0.00000 0.00018 -0.00018 -0.00010 0.00009 0.00001 0.00021 -0.00008 -0.00009 -0.00009 0.00004 0.00002 0.00083 0.00065 0.00010 0.00012 0.00007 0.00031 0.00034 0.00029 -0.00021 -0.00064 -0.00041 -0.00084 -0.00042 -0.00034 -0.00123 -0.00102 0.00152 0.00173 0.00116 0.00118 0.00128 -0.00161 -0.00159 -0.00149 -0.00020 -0.00022 -0.00023 -0.00020 -0.00022 -0.00022 -0.00022 -0.00024 -0.00025 0.00004 0.00003 0.00001 0.00008 0.00006 0.00005 0.00012 0.00011 0.00009 0.00062 0.00061 0.00061 0.00060 0.00059 0.00059 0.00056 0.00055 0.00055 -0.00010 -0.00050 0.00036 -0.00005 0.00005 -0.00006 0.00047 0.00036 -0.00031 -0.00053 -0.00082 -0.00104 -0.00014 -0.00001 -0.00001 0.00002 0.00017 -0.00002 0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00006 0.00008 0.00000 -0.00008 0.00001 -0.00020 -0.00025 0.00023 -0.00001 0.00005 0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00001 0.00016 -0.00008 -0.00007 0.00009 0.00009 -0.00016 -0.00003 0.00029 -0.00028 -0.00003 0.00012 -0.00009 0.00025 -0.00007 -0.00014 -0.00011 0.00004 0.00003 0.00084 0.00058 0.00015 0.00015 0.00011 0.00048 0.00048 0.00044 -0.00029 -0.00063 -0.00059 -0.00093 -0.00032 -0.00070 -0.00097 -0.00074 0.00233 0.00256 0.00185 0.00186 0.00197 -0.00147 -0.00146 -0.00134 -0.00017 -0.00016 -0.00017 -0.00013 -0.00012 -0.00013 -0.00017 -0.00016 -0.00017 -0.00010 -0.00011 -0.00010 -0.00010 -0.00011 -0.00011 -0.00004 -0.00005 -0.00005 0.00063 0.00065 0.00061 0.00061 0.00062 0.00058 0.00056 0.00057 0.00054 0.00005 -0.00047 0.00040 -0.00012 -0.00004 0.00036 0.00049 0.00089 0.00244 0.00220 0.00178 0.00155 3.37424 2.40049 2.64765 2.86444 2.61712 2.57215 2.63231 2.76982 1.92817 2.93145 2.93175 2.92188 2.08696 2.08258 2.08660 2.08648 2.08235 2.08700 2.08777 2.08164 2.08159 2.66396 2.70256 2.81425 2.05890 2.08225 2.09040 2.08985 2.08118 1.92377 2.27819 1.83200 2.12836 2.07520 2.07684 1.90272 1.90113 1.89173 1.94939 1.90902 1.90896 1.90251 1.95839 1.92768 1.88651 1.88950 1.89760 1.92728 1.95976 1.90240 1.89581 1.88995 1.88701 1.88502 1.94722 1.94788 1.90110 1.90078 1.88104 2.16628 2.21940 1.89727 1.80778 2.22522 2.24949 1.96391 2.07018 2.24806 2.13426 2.15460 1.99425 1.87299 1.94620 1.94270 1.89591 1.90369 1.90129 3.14135 -0.00862 -2.07372 2.07831 0.00278 1.07821 -1.05294 -3.12847 3.12882 0.00942 -0.02239 3.14140 0.00474 3.10188 0.02884 -3.10051 -3.03182 0.12202 0.05562 -2.01866 2.13736 3.11620 1.04193 -1.08524 3.09720 -1.09698 1.02333 -1.08426 1.00475 3.12505 1.03151 3.12052 -1.04236 -1.01837 1.10030 -3.09247 -3.12102 -1.00235 1.08806 1.04636 -3.11816 -1.02774 3.14055 -1.05382 1.05172 -1.07011 1.01871 3.12425 1.06997 -3.12440 -1.01885 -3.12460 0.05457 -0.00607 -3.11008 0.00073 -3.09077 3.10402 0.01252 0.39323 -2.76077 -2.70143 0.42776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.006466 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922569e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 14 14 14 10 13 4 6 10 12 13 14 25 7 8 9 15 16 17 18 19 20 21 22 23 11 12 13 24 26 27 28 1.7856 1.2703 1.4011 1.5158 1.3848 1.3611 1.3929 1.4657 1.0203 1.5513 1.5514 1.5462 1.1044 1.1021 1.1042 1.1041 1.1019 1.1044 1.1048 1.1016 1.1015 1.4098 1.4301 1.4893 1.0895 1.1019 1.1062 1.1059 -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 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 4 4 6 3 13 13 14 3 3 3 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 1 1 3 10 10 12 4 4 11 2 2 5 5 5 5 26 26 27 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 10 10 12 14 25 25 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 11 11 12 13 13 11 24 24 5 11 11 26 27 28 27 28 28 119.2386 110.2237 130.5356 104.965 121.9577 118.9144 118.9812 109.0186 108.9236 108.3867 111.693 109.3807 109.3754 109.006 112.2092 110.4491 108.0878 108.2601 108.7235 110.4258 112.2877 108.9988 108.6208 108.2857 108.1168 108.0022 111.5692 111.6077 108.9243 108.9055 107.7751 124.1096 127.1664 108.7097 103.5732 127.4905 128.8951 112.5253 118.5963 128.8205 122.2857 123.4429 114.2676 107.2998 111.5129 111.3167 108.6339 109.0709 108.934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 10 4 4 4 10 10 10 4 4 6 6 3 3 14 14 25 25 13 13 13 25 25 25 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 1 1 3 3 10 10 13 13 10 10 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 4 4 6 6 6 6 6 6 10 10 10 10 12 12 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 12 12 7 8 9 7 8 9 1 11 1 11 11 24 2 11 2 11 26 27 28 26 27 28 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 13 12 13 4 24 4 24 2 5 2 179.9376 -0.5274 -118.8243 119.0697 0.1529 61.7498 -60.3563 -179.273 179.2848 0.5759 -1.249 180.0421 0.2903 177.7642 1.7082 -177.6035 -173.8436 6.8448 3.0807 -115.7674 122.3483 178.6296 59.7815 -62.1028 177.4661 -62.843 58.6422 -62.1163 57.5746 179.0599 59.1108 178.8017 -59.7131 -58.3426 63.0488 -177.1794 -178.8158 -57.4244 62.3474 59.9541 -178.6545 -58.8827 179.9039 -60.4164 60.2244 -61.3477 58.332 178.9728 61.2729 -179.0475 -58.4067 -179.0293 3.1535 -0.3708 -178.188 0.0443 -177.1088 177.8189 0.6659 22.3907 -158.3067 -154.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.5687999999999 AuxInfo=1/0/N:7,8,9,14,12,11,10,13,6,1,5,4,3,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:28ClO1NN2NCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s6;s1s3;s10;s4s11;s2s5s11;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563415 0.000000 2.668897 4.265340 0.000000 3.866373 4.547378 1.323955 0.000000 4.414556 2.305648 4.442474 4.370198 0.000000 3.141146 5.574345 1.488880 2.399306 5.861773 0.000000 3.180491 6.159114 2.480962 3.469330 6.191361 1.544932 0.000000 3.191607 5.779475 2.481509 3.465851 6.616798 1.544969 2.525881 0.000000 4.679689 6.774469 2.547183 2.727999 6.855025 1.548849 2.484526 2.483836 0.000000 1.696152 3.118927 1.338044 2.268937 3.544234 2.520978 3.089276 3.094172 3.831261 0.000000 2.816412 2.356983 2.142662 2.284243 2.419034 3.599423 4.267593 4.270083 4.630923 1.373531 0.000000 3.883724 3.525287 2.059410 1.335781 3.173248 3.475404 4.379646 4.378144 4.048661 2.198980 1.407773 0.000000 3.379746 1.250704 3.539838 3.671141 1.406658 4.951663 5.472215 5.476280 6.055967 2.505136 1.431803 2.563274 0.000000 5.476734 2.837554 5.849713 5.797343 1.445446 7.256154 7.528214 7.923659 8.292325 4.857748 3.781096 4.562449 2.512518 0.000000 4.134428 7.229063 3.426414 4.296345 7.278339 2.186425 1.097341 2.877186 2.584203 4.150975 5.333030 5.338428 6.562738 8.618175 0.000000 2.570170 5.905615 2.909214 4.098055 6.124799 2.231132 1.090676 2.727282 3.458094 3.058456 4.345602 4.787532 5.361640 7.360836 1.737632 0.000000 3.568513 6.191048 2.655203 3.387041 5.815890 2.192137 1.096377 3.482359 2.865403 3.225719 4.171805 4.189831 5.332012 7.148509 1.765482 1.768676 0.000000 3.600396 5.544328 2.662016 3.383019 6.581608 2.191351 3.483299 1.096470 2.854498 3.245976 4.187619 4.193598 5.352702 7.859699 3.899540 3.723650 4.326429 0.000000 2.573576 5.499346 2.900372 4.085402 6.531850 2.231311 2.735386 1.090679 3.460398 3.050297 4.333249 4.772998 5.349812 7.742020 3.167488 2.482618 3.723946 1.767642 0.000000 4.135726 6.871973 3.428367 4.299029 7.681273 2.186412 2.868449 1.097139 2.590704 4.153058 5.335983 5.341587 6.566044 9.001153 2.790815 3.141052 3.895700 1.765877 1.738831 0.000000 5.268787 7.697921 3.493014 3.817853 7.857061 2.202374 2.723690 2.722517 1.096210 4.692713 5.624020 5.129678 7.032538 9.286891 2.364994 3.648852 3.257314 3.243137 3.656166 2.369483 0.000000 5.132044 7.019863 2.831707 2.696449 6.733593 2.198550 2.740423 3.461284 1.096361 4.117590 4.729739 3.980241 6.141192 8.176758 2.864296 3.810993 2.688950 3.850078 4.350160 3.633200 1.766555 0.000000 5.136576 6.789124 2.831830 2.693062 7.011048 2.198784 3.462013 2.739959 1.096517 4.119800 4.730834 3.978652 6.143180 8.434122 3.628796 4.348124 3.859115 2.675413 3.809353 2.876962 1.766504 1.771408 0.000000 4.922900 3.953226 3.086981 2.082937 3.286191 4.428200 5.350196 5.347243 4.761727 3.257699 2.247026 1.080864 2.995835 4.543785 6.265868 5.822805 5.066821 5.066527 5.806708 6.269200 5.857933 4.559533 4.556662 0.000000 4.705072 3.203913 4.322366 4.092481 1.016035 5.705570 5.954270 6.669764 6.552590 3.657191 2.573279 2.975716 2.094753 2.117973 7.006843 6.016637 5.425313 6.711213 6.699318 7.687731 7.562107 6.277385 6.762610 2.985627 0.000000 5.253680 2.651829 6.117738 6.280106 2.087053 7.453241 7.652352 7.964006 8.633149 4.967910 4.088943 5.114562 2.718587 1.092899 8.741161 7.332867 7.369000 7.929187 7.636291 9.041549 9.575610 8.621850 8.816959 5.271283 2.914481 0.000000 6.127739 3.869003 6.427132 6.325691 2.072410 7.796542 7.921187 8.605107 8.775603 5.511164 4.479134 5.137733 3.374999 1.092181 8.987173 7.777655 7.408128 8.628600 8.446233 9.657114 9.760882 8.540625 8.992121 5.052312 2.291931 1.792110 0.000000 6.149126 3.051750 6.306566 6.099462 2.070586 7.765628 8.214853 8.372757 8.716421 5.390645 4.180846 4.788635 2.914100 1.092900 9.306218 8.114139 7.879957 8.172627 8.254548 9.461247 9.749162 8.621734 8.726985 4.579025 2.717186 1.785339 1.790120 0.000000 1.2425568 0.3709758 0.3221014 -9.99722 -9.98917 -9.96576 -9.92362 -9.92217 -9.91454 -9.89004 -9.88863 -9.88813 -9.21505 -7.04102 -7.02647 -7.02586 -1.02010 -0.94954 -0.84894 -0.83903 -0.79707 -0.73913 -0.71768 -0.65346 -0.63416 -0.62812 -0.59066 -0.57321 -0.52744 -0.50664 -0.48709 -0.45247 -0.44693 -0.42642 -0.41426 -0.40448 -0.39811 -0.39452 -0.38522 -0.36244 -0.35266 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22.58268 22.60381 22.62746 22.63946 22.64434 22.73108 31.44091 31.46986 31.52437 41.56799 217.86635 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73384 -18.72546 -14.08506 -14.02762 -14.02094 -9.99722 -9.98917 -9.96576 -9.92362 -9.92217 -9.91454 -9.89004 -9.88863 -9.88813 -9.21505 -7.04102 -7.02647 -7.02586 -1.02010 -0.94954 -0.84894 -0.83903 -0.79707 -0.73913 -0.71768 -0.65346 -0.63416 -0.62812 -0.59066 -0.57321 -0.52744 -0.50664 -0.48709 -0.45247 -0.44693 -0.42642 -0.41426 -0.40448 -0.39811 -0.39452 -0.38522 -0.36244 -0.35266 -0.35104 -0.34049 -0.33782 -0.33326 -0.32642 -0.31761 -0.31178 -0.30451 -0.28551 -0.25089 -0.23693 -0.22597 -0.21031 -0.19536 -0.03436 -0.02121 0.00382 0.02912 0.06129 0.08521 0.09471 0.10341 0.10464 0.11426 0.11622 0.12780 0.14030 0.14400 0.15911 0.16013 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22402 0.97482 1.00838 1.10263 0.88961 1.80386 1.78240 1.80248 0.22631 0.22815 0.22691 0.94745 0.67441 0.92457 0.91524 0.51012 0.92765 1.13249 0.85921 0.97256 0.85513 1.27995 1.03868 1.06922 0.42282 0.30260 0.31398 1.15920 0.83090 0.84232 0.64719 1.01485 0.95438 1.12604 0.10534 0.01614 0.38894 1.15994 0.83006 0.90749 0.79706 1.04822 0.91139 0.91991 0.06002 0.07059 0.28209 1.15918 0.83119 0.82753 0.68493 0.96556 1.08269 1.05887 0.11193 0.35364 0.30388 1.17441 0.81407 0.74063 0.41807 0.74802 0.89935 0.89284 0.00226 0.01158 -0.00911 1.17422 0.81426 0.72503 0.69239 0.93118 0.92954 0.86613 0.22036 0.21961 0.13827 1.17421 0.81426 0.72490 0.69275 0.92578 0.91231 0.88931 0.20678 0.19289 0.17247 1.17423 0.81423 0.72779 0.69469 0.88611 0.88922 0.94192 0.20183 0.14503 0.25006 1.17414 0.81408 0.74650 0.58739 0.90911 0.82403 0.92481 0.10894 -0.02535 0.22009 1.17412 0.81394 0.74988 0.36640 0.92560 0.90427 0.87406 -0.14581 -0.18085 0.23785 1.17426 0.81411 0.76171 0.51711 0.86468 0.94889 0.83555 0.15686 0.17987 0.24084 1.17445 0.81396 0.78922 0.23924 0.90809 0.80557 0.81008 0.08048 0.13058 0.08858 1.17421 0.81445 0.73786 0.66824 0.77966 0.97162 0.95951 0.07444 0.22269 0.19129 0.51315 0.26077 0.51522 0.24939 0.51272 0.25586 0.51214 0.25033 0.51517 0.24962 0.51316 0.26307 0.51362 0.27140 0.51255 0.25338 0.51219 0.24987 0.51773 0.20638 0.49836 0.19005 0.51093 0.22748 0.51653 0.27468 0.51534 0.24273 -1.4889 1.4004 3.2886 3.8721 -78.0902 -92.6742 -91.6675 11.3525 9.2316 -1.1341 9.3871 -5.1969 -4.1902 11.3525 9.2316 -1.1341 32.6316 38.8634 -5.6121 12.5944 32.4486 30.1185 4.8281 21.2888 0.7964 -4.2437 -3159.8867 -830.7524 -374.2024 39.5319 92.8937 4.0579 1.3897 10.1467 12.4615 -732.6134 -640.8093 -206.7231 -5.1344 3.6441 8.9278 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 0 201.5687999999999 AuxInfo=1/0/N:7,8,9,14,12,11,10,13,6,1,5,4,3,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:28ClO1NN2NCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s6;s1s3;s10;s4s11;s2s5s11;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.213676 0.000000 2.807074 4.383704 0.000000 4.005156 4.723487 1.401083 0.000000 4.722750 2.333269 4.646566 4.324320 0.000000 3.387207 5.690978 1.515788 2.517007 6.148188 0.000000 3.451024 6.143863 2.497308 3.563015 6.665693 1.551263 0.000000 3.448245 5.926165 2.495954 3.563658 6.829189 1.551413 2.567578 0.000000 4.888832 6.855662 2.483315 2.698974 6.918235 1.546189 2.527648 2.527687 0.000000 1.785642 3.077087 1.384830 2.285221 3.745454 2.635123 3.214278 3.202158 3.844382 0.000000 2.866624 2.432414 2.271046 2.321508 2.421428 3.761809 4.425742 4.420572 4.661034 1.409759 0.000000 3.986105 3.745706 2.191034 1.361133 3.006228 3.629313 4.515205 4.515387 4.048771 2.231371 1.430129 0.000000 3.404238 1.270287 3.719503 3.764249 1.392934 5.168206 5.699330 5.673830 6.144947 2.600175 1.489252 2.633962 0.000000 5.762306 2.852499 6.065723 5.782679 1.465714 7.556429 8.020568 8.151924 8.375204 5.060036 3.807402 4.453197 2.499968 0.000000 4.330986 7.180834 3.452116 4.448270 7.763174 2.177593 1.104375 2.816476 2.744052 4.252511 5.494080 5.515179 6.780070 9.121060 0.000000 2.712932 5.653118 2.796481 4.055852 6.476846 2.216612 1.102061 2.828407 3.507013 3.023292 4.325242 4.756894 5.405550 7.734655 1.786038 0.000000 3.959523 6.300074 2.736912 3.488380 6.479367 2.196023 1.104184 3.526108 2.771076 3.463494 4.438314 4.380838 5.698424 7.839070 1.789704 1.793042 0.000000 3.951719 5.930427 2.732400 3.487669 6.759029 2.195810 3.525797 1.104121 2.772705 3.440743 4.425895 4.378388 5.650954 8.062318 3.824714 3.840307 4.367226 0.000000 2.711441 5.411477 2.797573 4.058763 6.652833 2.217624 2.828450 1.101931 3.507497 3.012837 4.322748 4.759836 5.380848 7.877714 3.176941 2.642809 3.841978 1.791733 0.000000 4.331008 6.993073 3.451005 4.447657 7.906785 2.177642 2.818315 1.104390 2.742081 4.243978 5.490054 5.514599 6.758803 9.239280 2.616499 3.180806 3.825201 1.789954 1.786272 0.000000 5.516312 7.778941 3.434023 3.800050 7.976227 2.160360 2.746358 2.745707 1.104801 4.730533 5.676562 5.143748 7.146784 9.427612 2.499187 3.756317 3.112873 3.114628 3.755373 2.496340 0.000000 5.293421 7.032928 2.750428 2.620095 6.774106 2.203724 2.774454 3.502843 1.101553 4.087995 4.706617 3.925286 6.180116 8.237845 3.087357 3.804955 2.560652 3.787157 4.380644 3.765104 1.795381 0.000000 5.292515 6.902070 2.749437 2.619905 6.885538 2.204194 3.503035 2.775620 1.101536 4.081361 4.702883 3.924701 6.163494 8.326235 3.767051 4.380241 3.785857 2.563755 3.806783 3.085656 1.795156 1.779791 0.000000 5.025359 4.265049 3.220624 2.111726 2.961580 4.581529 5.493472 5.476831 4.753160 3.300791 2.277263 1.089532 3.063999 4.297146 6.463825 5.801686 5.259460 5.227351 5.788224 6.448312 5.857246 4.503357 4.488344 0.000000 5.143612 3.230515 4.535848 3.958000 1.020326 6.027276 6.554932 6.887307 6.601428 3.899365 2.544561 2.647407 2.087027 2.153740 7.640545 6.516580 6.237889 6.816555 6.863282 7.932603 7.682455 6.319709 6.559499 2.355180 0.000000 5.488388 2.355950 6.254048 6.184737 2.079168 7.696121 8.140620 8.115193 8.665870 5.094617 4.006064 4.914105 2.534683 1.101863 9.224829 7.730457 8.082979 8.035178 7.705819 9.202682 9.678778 8.649239 8.632282 4.940558 3.002437 0.000000 6.255767 3.566757 6.622089 6.349003 2.135677 8.083509 8.374568 8.804463 8.898994 5.628801 4.437199 5.056948 3.212201 1.106190 9.477629 8.062785 8.078192 8.817694 8.524031 9.867017 9.939450 8.658290 8.948541 4.891826 2.554968 1.793507 0.000000 6.615251 3.647939 6.661627 6.204313 2.133056 8.173535 8.781016 8.736820 8.868109 5.767920 4.434156 4.844667 3.247652 1.105931 9.873654 8.577960 8.605076 8.524360 8.534430 9.833655 9.946554 8.727634 8.696211 4.472125 2.564605 1.798193 1.800182 0.000000 1.1938064 0.3583381 0.2974694 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6786 NPrTT= 33746 LenC2= 6172 LenP2D= 20308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.51D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1049.63614456537 -1048.92863685923 0.707507706138 -1049.76257636182 -0.833939502583 -1049.97554838073 -0.212972018911 -1049.96540689682 0.010141483902 -1049.99261989015 -0.027212993324 -1049.99777320239 -0.005153312241 -1049.99782761834 -0.000054415950 -1049.99785300765 -0.000025389308 -1049.99785500474 -0.000001997097 -1049.99771243764 0.000142567098 -1049.99771012297 0.000002314675 -1049.99771309303 -0.000002970061 -1049.99771306982 0.000000023210 -1049.99771312675 -0.000000056925 -1049.99771313383 -0.000000007080 -1049.99771313391 -0.000000000086 -1049.99771313396 -0.000000000049 -1049.99771313397 -0.000000000005 -1049.99771313 19 1.047020792416e+03 -4.563584467611e+03 1.418937508463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85791253e-01 5.50944656e-01 1.29383972e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010444991 -0.043452866 0.005226692 0.010065813 -0.023687227 -0.017893440 -0.096136928 -0.027765432 0.011254513 0.004887335 0.032162048 -0.006284695 -0.026635133 0.002298730 -0.001154918 -0.028589919 -0.018872655 0.004897208 -0.003266330 -0.000580645 0.008381594 -0.003760556 -0.002439330 -0.007433813 0.013758179 0.010478504 -0.002692820 0.006495919 0.014346856 -0.005574264 0.008163913 0.012727634 0.006274895 0.034724850 0.031937718 -0.003122264 0.043654075 0.010003604 0.014336856 -0.000229988 0.000197764 -0.004568504 -0.005348895 0.002758989 -0.001415500 0.005440405 -0.005243404 -0.001599213 0.002366139 0.004100978 0.003936240 0.001506432 0.002890366 -0.004937479 0.005705368 -0.004775875 0.001871927 -0.005283507 0.002902629 0.001604635 -0.001769907 -0.007782064 0.001179439 0.002233155 0.004106285 0.002351569 0.001841571 0.003128422 -0.003440265 0.005974426 0.003000917 -0.001748684 -0.005196427 0.001790276 0.002385578 0.003229702 -0.005656857 -0.001766217 0.004588101 0.000881178 0.005200984 0.011137217 0.000543456 -0.005270055 0.096136928 0.016312628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1050.03093889932 -1050.03104245318 -0.000103553862 -1050.03109977293 -0.000057319749 -1050.03109934312 0.000000429809 -1050.03110002962 -0.000000686500 -1050.03110009129 -0.000000061671 -1050.03110017023 -0.000000078935 -1050.03110017220 -0.000000001967 -1050.03110017250 -0.000000000301 -1050.03110017254 -0.000000000043 -1050.03110017256 -0.000000000016 -1050.03110017 11 1.045919523884e+03 -4.516379149396e+03 1.396149249237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725351 -18.725963 -14.089501 -14.033677 -14.025927 -10.003873 -10.000422 -9.973549 -9.936701 -9.927092 -9.924666 -9.896443 -9.895547 -9.890837 -9.204240 -7.030709 -7.016042 -7.015227 -0.977688 -0.939410 -0.839158 -0.813882 -0.791544 -0.719796 -0.714457 -0.648424 -0.634036 -0.628530 -0.577072 -0.566521 -0.530242 -0.496465 -0.484654 -0.448475 -0.429014 -0.422486 -0.411018 -0.400755 -0.395695 -0.388391 -0.380326 -0.356897 -0.353095 -0.345854 -0.344575 -0.334978 -0.332685 -0.329549 -0.311584 -0.311183 -0.306501 -0.284485 -0.247958 -0.237174 -0.222215 -0.211781 -0.198411 -0.051679 -0.035727 -0.027189 0.051365 0.055937 0.077214 0.081689 0.092669 0.104877 0.112407 0.113899 0.123786 0.134543 0.141764 0.150029 0.155367 0.158918 0.164473 0.168342 0.170436 0.178320 0.194688 0.196402 0.203149 0.205781 0.218621 0.233267 0.234020 0.247556 0.256611 0.263396 0.268314 0.279099 0.282164 0.293425 0.300993 0.314447 0.318063 0.338616 0.345183 0.352939 0.357965 0.361729 0.374339 0.378308 0.386980 0.408637 0.419862 0.425930 0.436656 0.462145 0.471959 0.495973 0.504405 0.517857 0.520653 0.526412 0.565735 0.590295 0.606239 0.621656 0.641277 0.656166 0.663957 0.701079 0.719837 0.730577 0.760280 0.808847 0.814406 0.824968 0.852451 0.876707 0.900456 0.901217 0.927680 0.943520 0.948123 0.963660 0.982888 1.008767 1.051918 1.064883 1.065850 1.081016 1.102188 1.128207 1.141260 1.144529 1.154778 1.161724 1.178931 1.199150 1.216262 1.245918 1.254880 1.325913 1.357886 1.463492 1.483790 1.702755 5.881511 5.890980 5.940051 8.881342 22.294234 22.498229 22.541268 22.573388 22.580379 22.619822 22.630411 22.637914 22.700796 31.450370 31.472407 31.496102 41.567859 217.798289 137.016770 29.117720 22.045891 22.047686 22.046442 15.957669 15.956131 15.962145 15.953435 15.952968 15.958136 15.955998 15.955998 15.955717 21.398378 20.478314 20.497949 20.498656 1.890645 2.448036 2.120707 2.457778 1.815342 2.218677 1.759776 1.591818 1.340967 1.373877 1.645696 1.611575 1.616151 1.891824 1.480656 1.426574 1.176065 1.490039 1.520808 1.205301 1.194424 1.083052 1.543160 1.564116 1.064715 1.112014 1.358163 1.783719 1.501876 1.152960 1.604974 1.458312 1.639494 2.176520 2.074772 1.638192 1.837829 1.940996 2.392161 2.047492 2.001195 2.899657 1.536824 1.948294 1.445335 1.668236 1.644642 1.303052 1.147079 1.226277 1.270561 1.289290 1.410664 1.037007 1.112486 0.909794 0.837685 1.217184 1.646454 0.999918 1.377657 1.788804 1.453175 1.683503 1.396146 1.370499 1.504525 1.857738 1.536747 1.423560 1.754495 1.140124 1.574912 1.958234 1.492412 1.499287 1.634048 1.476666 2.050571 2.110614 2.011224 1.509117 2.015217 1.228669 2.189679 2.936069 2.457293 2.329613 2.000931 2.145829 1.920083 2.818216 2.050201 2.637690 2.955126 2.681505 2.320981 2.133219 2.319594 2.131884 2.403105 2.095056 2.680275 2.658254 2.638517 2.755784 2.412964 2.708115 2.446367 3.035218 2.957983 2.731886 2.836959 2.887968 2.886287 3.014637 3.004529 3.010622 2.897799 2.719199 2.747445 2.642994 2.739617 2.632237 2.709260 2.692960 2.645912 2.639329 2.757446 2.797421 2.984392 3.102699 3.524057 2.581853 3.014699 3.369895 3.462232 3.966757 3.781056 5.158990 16.511119 16.576741 16.501127 34.919607 57.412209 57.418035 57.394407 57.397218 57.401696 57.398151 57.374167 57.395176 57.393509 80.081653 80.079472 80.052963 105.844753 562.042111 1.045919523884D+03 PT2934.100S Mon Sep 4 23:35:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N N N C C C C C C C C C H H H H H H H H H H H H H H 0.087156 -0.246644 -0.085291 0.013218 -0.379400 0.307876 -0.710983 -0.705680 -0.725123 -0.283744 0.280532 -0.493863 0.159741 -0.593966 0.226076 0.235391 0.231415 0.237528 0.235206 0.223767 0.214980 0.234066 0.237946 0.275881 0.311588 0.261595 0.208796 0.241934 0.00000 -10.00387 -10.00042 -9.97355 -9.93670 -9.92709 -9.92467 -9.89644 -9.89555 -9.89084 -9.20424 -7.03071 -7.01604 -7.01523 -0.97769 -0.93941 -0.83916 -0.81388 -0.79154 -0.71980 -0.71446 -0.64842 -0.63404 -0.62853 -0.57707 -0.56652 -0.53024 -0.49646 -0.48465 -0.44847 -0.42901 -0.42249 -0.41102 -0.40076 -0.39570 -0.38839 -0.38033 -0.35690 -0.35309 -0.34585 -0.34458 -0.33498 -0.33269 -0.32955 -0.31158 -0.31118 -0.30650 -0.28449 -0.24796 -0.23717 -0.22222 -0.21178 -0.19841 -0.05168 -0.03573 -0.02719 0.05137 0.05594 0.07721 0.08169 0.09267 0.10488 0.11241 0.11390 0.12379 0.13454 0.14176 0.15003 0.15537 0.15892 0.16447 0.16834 0.17044 0.17832 0.19469 0.19640 0.20315 0.20578 0.21862 0.23327 0.23402 0.24756 0.25661 0.26340 0.26831 0.27910 0.28216 0.29342 0.30099 0.31445 0.31806 0.33862 0.34518 0.35294 0.35797 0.36173 0.37434 0.37831 0.38698 0.40864 0.41986 0.42593 0.43666 0.46214 0.47196 0.49597 0.50440 0.51786 0.52065 0.52641 0.56574 0.59030 0.60624 0.62166 0.64128 0.65617 0.66396 0.70108 0.71984 0.73058 0.76028 0.80885 0.81441 0.82497 0.85245 0.87671 0.90046 0.90122 0.92768 0.94352 0.94812 0.96366 0.98289 1.00877 1.05192 1.06488 1.06585 1.08102 1.10219 1.12821 1.14126 1.14453 1.15478 1.16172 1.17893 1.19915 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-0.03079 0.00699 0.34591 -0.18355 -0.29126 0.09813 0.32139 -0.27880 -0.26445 0.06863 0.35636 -0.07821 -0.10840 0.16979 0.37299 0.23615 0.14915 0.14418 -0.06797 -0.00805 -0.02107 0.29692 0.10143 -0.07960 -0.89885 0.45212 -0.92249 -0.74629 0.53257 -0.37272 0.18661 -0.40567 0.58667 -0.08615 0.43377 1.47756 -1.03392 -0.29976 -0.43768 0.43354 0.07139 -0.01395 -0.40253 -0.26278 0.10265 -0.43448 0.06899 0.05562 0.24392 0.15239 0.07172 0.03748 -0.02868 -0.03497 0.01478 -0.00938 -0.00043 -0.01924 -0.02916 -0.00394 -0.15621 0.05780 0.04582 0.00145 0.00464 -0.00587 0.00737 0.00908 0.02200 0.00343 0.00158 -0.00382 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22398 0.97520 1.00874 1.10430 0.89970 1.80400 1.78065 1.80242 0.22651 0.22880 0.22732 0.94669 0.64472 0.91900 0.93161 0.53690 0.94879 1.13253 0.85918 0.97338 0.86139 1.28989 1.03791 1.04680 0.44582 0.24591 0.37908 1.15937 0.83085 0.84041 0.72069 0.99067 0.91488 1.11376 0.10239 0.06149 0.40732 1.16008 0.82997 0.91196 0.82508 1.01035 0.89309 0.91574 0.06476 0.10105 0.30524 1.15916 0.83122 0.82392 0.70141 0.95427 1.00024 1.15361 0.10585 0.20936 0.44758 1.17450 0.81403 0.74443 0.44365 0.71031 0.90587 0.89615 0.03630 0.00426 -0.00561 1.17424 0.81429 0.72520 0.69804 0.92407 0.92345 0.86462 0.20071 0.21294 0.13764 1.17424 0.81429 0.72512 0.69876 0.92361 0.91116 0.87773 0.19769 0.19546 0.15574 1.17424 0.81424 0.72749 0.69739 0.89751 0.87432 0.93971 0.20243 0.12178 0.24932 1.17438 0.81408 0.74271 0.67094 0.88464 0.77754 0.88712 0.09489 -0.05317 0.22651 1.17425 0.81403 0.74665 0.42912 0.90096 0.88578 0.85849 -0.11850 -0.21374 0.25214 1.17432 0.81415 0.76043 0.52828 0.86056 0.94034 0.81721 0.13138 0.15294 0.24916 1.17452 0.81403 0.78806 0.23912 0.88792 0.84390 0.76103 0.08449 0.05883 0.15308 1.17423 0.81446 0.73162 0.69417 0.76778 0.97406 0.95145 0.07564 0.21995 0.20561 0.50933 0.27405 0.50964 0.25731 0.50938 0.26279 0.50916 0.26074 0.50961 0.25641 0.50937 0.27484 0.51035 0.28463 0.50949 0.25511 0.50932 0.25329 0.51348 0.22579 0.49756 0.19274 0.50246 0.21986 0.51113 0.26331 0.51128 0.26380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N N N C C C C C C C C C H H H H H H H H H H H H H H 0.046791 -0.271894 -0.141823 -0.017325 -0.386627 0.276112 -0.675204 -0.673821 -0.698436 -0.219628 0.270811 -0.428776 0.195041 -0.608977 0.216612 0.233050 0.227832 0.230098 0.233980 0.215791 0.205019 0.235408 0.237385 0.260722 0.309697 0.277682 0.225562 0.224917 0.00000 -5.81130232e-01 1.06810858e+00 5.38449425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4771 2.7149 1.3686 3.3801 -75.0346 -95.0471 -90.8982 14.9091 3.8444 -0.0230 11.9587 -8.0538 -3.9049 14.9091 3.8444 -0.0230 41.7307 70.1505 -38.0297 7.6563 49.5206 3.0687 6.5515 22.9442 -8.7382 0.0353 -3294.2358 -966.2988 -307.1668 72.6664 18.5495 19.5332 11.7814 -25.5211 17.8077 -803.9444 -663.7239 -217.5335 7.7535 -2.7841 -12.5684 0 -1050.0311002 5.291E-9 2.612E-5 8.8910143,-5.9878031,-2.9032111,11.0845795,2.8582219,-0.0170708 C01 [X(C9H14Cl1N3O1)] -0.5811302 1.0681086 0.5384494 @ 0.000009816 0.000012093 -0.000008182 0.000015826 0.000026084 0.000007947 -0.000023109 0.000073751 -0.000014528 0.000008865 -0.000024594 0.000048065 0.000033053 0.000107743 -0.000060853 0.000001667 -0.000009842 -0.000025346 0.000000505 0.000006165 -0.000006332 -0.000003917 0.000007302 -0.000003213 0.000000234 -0.000003352 -0.000004870 0.000052021 -0.000025927 0.000047560 -0.000039871 -0.000057162 -0.000046552 -0.000032155 0.000051956 -0.000010046 0.000007408 -0.000045914 0.000036962 -0.000012560 -0.000043213 -0.000024893 -0.000002787 -0.000000868 -0.000002638 -0.000004210 -0.000000637 -0.000003946 -0.000000155 -0.000001904 -0.000000922 0.000000787 0.000003740 -0.000001642 0.000001483 -0.000000670 -0.000000541 -0.000003052 -0.000001343 -0.000006477 -0.000002455 0.000002242 0.000002360 0.000002926 0.000001781 0.000002542 -0.000000161 -0.000002242 0.000002235 0.000014116 -0.000016004 -0.000003154 -0.000030939 -0.000018414 0.000041721 0.000038766 -0.000017836 0.000012179 -0.000008621 -0.000009548 0.000007685 -0.000023481 -0.000013388 0.000014879 201.5687999999999 AuxInfo=1/0/N:7,8,9,14,12,11,10,13,6,1,5,4,3,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:28ClO1NN2NCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s6;s1s3;s10;s4s11;s2s5s11;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000163680 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.5687999999999 0 1 AuxInfo=1/0/N:7,8,9,14,12,11,10,13,6,1,5,4,3,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:28ClO1NN2NCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s6;s1s3;s10;s4s11;s2s5s11;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21584.inp" -scrdir="/scratch/" chk=000163680-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000163680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000104 0.000034 0.007745 0.002418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.396289e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1024.2792709319 176 404 176 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.5687999999999 AuxInfo=1/0/N:7,8,9,14,12,11,10,13,6,1,5,4,3,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:28ClO1NN2NCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s6;s1s3;s10;s4s11;s2s5s11;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.213676 0.000000 2.807074 4.383704 0.000000 4.005157 4.723486 1.401083 0.000000 4.722751 2.333269 4.646567 4.324320 0.000000 3.387207 5.690978 1.515787 2.517007 6.148188 0.000000 3.451024 6.143862 2.497307 3.563014 6.665694 1.551264 0.000000 3.448246 5.926165 2.495954 3.563658 6.829190 1.551413 2.567579 0.000000 4.888832 6.855661 2.483314 2.698973 6.918235 1.546189 2.527647 2.527687 0.000000 1.785643 3.077086 1.384830 2.285220 3.745455 2.635123 3.214278 3.202159 3.844381 0.000000 2.866624 2.432414 2.271047 2.321508 2.421428 3.761809 4.425742 4.420573 4.661034 1.409759 0.000000 3.986105 3.745706 2.191035 1.361132 3.006229 3.629313 4.515204 4.515387 4.048770 2.231370 1.430130 0.000000 3.404238 1.270287 3.719503 3.764249 1.392935 5.168206 5.699330 5.673830 6.144946 2.600175 1.489252 2.633962 0.000000 5.762306 2.852500 6.065723 5.782679 1.465714 7.556429 8.020568 8.151924 8.375203 5.060036 3.807401 4.453197 2.499968 0.000000 4.330985 7.180833 3.452116 4.448269 7.763174 2.177593 1.104375 2.816476 2.744052 4.252511 5.494079 5.515178 6.780070 9.121059 0.000000 2.712931 5.653117 2.796480 4.055851 6.476847 2.216612 1.102061 2.828408 3.507012 3.023291 4.325242 4.756893 5.405549 7.734654 1.786037 0.000000 3.959523 6.300073 2.736912 3.488379 6.479368 2.196022 1.104184 3.526108 2.771075 3.463493 4.438314 4.380837 5.698424 7.839070 1.789703 1.793041 0.000000 3.951719 5.930426 2.732399 3.487669 6.759028 2.195809 3.525797 1.104121 2.772705 3.440742 4.425894 4.378387 5.650953 8.062318 3.824714 3.840307 4.367226 0.000000 2.711441 5.411477 2.797572 4.058763 6.652834 2.217623 2.828451 1.101932 3.507498 3.012837 4.322749 4.759836 5.380848 7.877714 3.176941 2.642809 3.841977 1.791733 0.000000 4.331008 6.993072 3.451005 4.447657 7.906786 2.177641 2.818315 1.104389 2.742081 4.243978 5.490055 5.514599 6.758803 9.239280 2.616499 3.180806 3.825201 1.789954 1.786273 0.000000 5.516312 7.778940 3.434022 3.800049 7.976227 2.160360 2.746357 2.745707 1.104801 4.730533 5.676562 5.143747 7.146783 9.427612 2.499188 3.756317 3.112872 3.114628 3.755373 2.496340 0.000000 5.293422 7.032928 2.750428 2.620096 6.774106 2.203725 2.774454 3.502843 1.101553 4.087995 4.706618 3.925286 6.180116 8.237845 3.087358 3.804955 2.560652 3.787157 4.380645 3.765104 1.795380 0.000000 5.292515 6.902069 2.749437 2.619905 6.885538 2.204194 3.503035 2.775620 1.101536 4.081361 4.702883 3.924700 6.163494 8.326235 3.767051 4.380241 3.785856 2.563755 3.806784 3.085655 1.795155 1.779791 0.000000 5.025360 4.265049 3.220625 2.111727 2.961580 4.581530 5.493472 5.476832 4.753160 3.300791 2.277264 1.089532 3.063999 4.297146 6.463825 5.801686 5.259460 5.227351 5.788224 6.448312 5.857246 4.503357 4.488344 0.000000 5.143613 3.230515 4.535849 3.958001 1.020325 6.027276 6.554932 6.887308 6.601428 3.899365 2.544561 2.647408 2.087027 2.153740 7.640545 6.516580 6.237889 6.816555 6.863282 7.932604 7.682454 6.319710 6.559499 2.355181 0.000000 5.488388 2.355950 6.254048 6.184737 2.079168 7.696121 8.140620 8.115194 8.665870 5.094617 4.006064 4.914105 2.534684 1.101863 9.224829 7.730457 8.082979 8.035177 7.705819 9.202682 9.678778 8.649240 8.632282 4.940558 3.002437 0.000000 6.255768 3.566757 6.622090 6.349004 2.135677 8.083509 8.374568 8.804464 8.898993 5.628801 4.437199 5.056949 3.212201 1.106189 9.477629 8.062785 8.078192 8.817694 8.524031 9.867017 9.939450 8.658291 8.948542 4.891826 2.554968 1.793506 0.000000 6.615252 3.647939 6.661628 6.204313 2.133056 8.173535 8.781016 8.736820 8.868109 5.767920 4.434156 4.844668 3.247652 1.105932 9.873654 8.577960 8.605076 8.524360 8.534430 9.833655 9.946554 8.727634 8.696211 4.472125 2.564605 1.798194 1.800183 0.000000 C9H14ClN3O 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 0 201.5687999999999 AuxInfo=1/0/N:7,8,9,14,12,11,10,13,6,1,5,4,3,2/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,12.2,14.1/rA:28ClO1NN2NCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s6;s1s3;s10;s4s11;s2s5s11;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1938062 0.3583381 0.2974694 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= 6786 NPrTT= 33746 LenC2= 6172 LenP2D= 20308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.51D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1049.68441358010 -1048.93704138244 0.747372197663 -1049.72567364065 -0.788632258204 -1050.01892051714 -0.293246876490 -1050.02333475125 -0.004414234119 -1050.02965868556 -0.006323934301 -1050.03056212304 -0.000903437483 -1050.03083007072 -0.000267947678 -1050.03099893251 -0.000168861793 -1050.03103466488 -0.000035732374 -1050.03104644332 -0.000011778441 -1050.03109906982 -0.000052626493 -1050.03109864810 0.000000421714 -1050.03109926894 -0.000000620835 -1050.03109942198 -0.000000153042 -1050.03109946609 -0.000000044112 -1050.03109946687 -0.000000000776 -1050.03109946709 -0.000000000217 -1050.03109946713 -0.000000000048 -1050.03109946713 0.000000000008 -1050.03109947 20 1.045919548980e+03 -4.516379151185e+03 1.396149231806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 2818572288 MDV= 2697144323 LenX= 2697144323 LenY= 2697112906 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094566. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.80D-15 1.15D-09 XBig12= 2.42D+02 7.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 1.17D+02 2.00D+00. 84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 5.63D-01 1.06D-01. 84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 2.15D-04 1.53D-03. 50 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 4.35D-08 2.57D-05. 7 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 4.66D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 8.86D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.146 5.876 134.891 -1.281 -1.627 83.813 261.948 6.275 289.226 -1.389 -10.175 131.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.400S Mon Sep 4 23:38:10 2017 -100.72535 -18.72596 -14.08950 -14.03368 -14.02593 -10.00387 -10.00042 -9.97355 -9.93670 -9.92709 -9.92467 -9.89644 -9.89554 -9.89084 -9.20424 -7.03071 -7.01604 -7.01523 -0.97769 -0.93941 -0.83916 -0.81388 -0.79154 -0.71980 -0.71446 -0.64842 -0.63403 -0.62853 -0.57707 -0.56652 -0.53024 -0.49647 -0.48465 -0.44847 -0.42901 -0.42249 -0.41102 -0.40076 -0.39570 -0.38839 -0.38033 -0.35690 -0.35309 -0.34586 -0.34458 -0.33498 -0.33269 -0.32955 -0.31158 -0.31118 -0.30650 -0.28448 -0.24796 -0.23717 -0.22222 -0.21178 -0.19841 -0.05168 -0.03573 -0.02719 0.05137 0.05594 0.07721 0.08169 0.09267 0.10488 0.11241 0.11390 0.12378 0.13454 0.14176 0.15002 0.15537 0.15891 0.16448 0.16834 0.17044 0.17829 0.19469 0.19640 0.20314 0.20578 0.21862 0.23325 0.23402 0.24756 0.25660 0.26340 0.26831 0.27910 0.28216 0.29341 0.30099 0.31445 0.31806 0.33861 0.34518 0.35294 0.35796 0.36174 0.37434 0.37831 0.38697 0.40864 0.41986 0.42592 0.43665 0.46215 0.47197 0.49597 0.50441 0.51785 0.52065 0.52641 0.56573 0.59031 0.60624 0.62166 0.64128 0.65617 0.66395 0.70109 0.71984 0.73058 0.76028 0.80886 0.81440 0.82497 0.85245 0.87671 0.90046 0.90122 0.92768 0.94353 0.94812 0.96366 0.98288 1.00876 1.05192 1.06488 1.06585 1.08102 1.10219 1.12821 1.14126 1.14453 1.15477 1.16172 1.17893 1.19915 1.21627 1.24592 1.25487 1.32591 1.35788 1.46350 1.48378 1.70275 5.88152 5.89098 5.94006 8.88135 22.29423 22.49823 22.54127 22.57339 22.58038 22.61982 22.63041 22.63791 22.70079 31.45037 31.47241 31.49610 41.56786 217.79829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N N N C C C C C C C C C H H H H H H H H H H H H H H 0.046763 -0.271886 -0.141792 -0.017331 -0.386583 0.276047 -0.675158 -0.673757 -0.698440 -0.219597 0.270794 -0.428785 0.195006 -0.609010 0.216604 0.233049 0.227823 0.230084 0.233982 0.215772 0.205019 0.235409 0.237384 0.260726 0.309696 0.277688 0.225570 0.224925 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 Cl O N N N C C C C C C C C C 0.046763 -0.271886 -0.141792 -0.017331 -0.076888 0.276047 0.002318 0.006082 -0.020629 -0.219597 0.270794 -0.168060 0.195006 0.119173 0.00000 5.46301708e-01 -1.07035333e+00 5.69761047e-01 1.75145784e+02 5.87580672e+00 1.34891012e+02 -1.28123048e+00 -1.62652266e+00 8.38126033e+01 -7.5957 -0.0008 0.0010 0.0011 1.4885 6.3434 35.0912 52.7947 65.8880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0409 52.7695 65.8874 98.9425 107.8286 142.8500 177.2064 184.3203 209.8454 225.1012 238.7424 263.6097 276.2866 293.1454 298.4826 340.9469 351.4496 390.8879 428.5737 445.6934 522.7078 533.6563 555.1021 597.8491 642.9349 649.0352 746.0907 779.1473 814.2578 836.3670 921.0070 927.7478 935.1481 957.2269 979.6279 1031.5567 1034.8909 1082.8193 1113.8961 1121.8077 1134.2595 1188.2636 1209.8185 1235.4905 1236.6523 1255.8154 1327.6740 1336.0921 1379.7152 1385.5774 1401.0104 1412.0551 1417.2946 1450.6834 1453.3859 1463.3150 1466.8717 1478.9067 1479.9246 1487.4053 1499.0095 1504.0092 1537.3009 1609.2088 2975.4111 2994.2325 2996.6792 3004.5074 3053.1621 3090.2767 3093.1068 3103.3523 3106.7959 3107.7912 3110.6865 3119.4757 3207.6049 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