Gaussian 09 GINC-KIMIK2021 CBGUSER 000027594 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.59359999999987 0 1 AuxInfo=1/0/N:16,17,14,8,9,11,12,13,15,6,7,10,1,4,5,2,3/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s6;s5;s8s10;s9s10;s7;s7;s1s13;s14;s15s16;s4;s8;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8895.inp" -scrdir="/scratch/" chk=000027594.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027594 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 15 5 5 6 7 18 10 8 9 13 14 11 19 12 20 11 12 21 22 15 23 16 24 17 17 25 26 1.7211 1.2548 1.2549 1.4103 1.4085 1.0162 1.42 1.3947 1.395 1.3959 1.3958 1.3948 1.0872 1.3949 1.0865 1.395 1.395 1.087 1.087 1.3949 1.0874 1.3948 1.0871 1.3949 1.3948 1.0861 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 2 2 3 4 4 8 4 4 13 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 7 7 15 7 7 16 1 1 13 14 14 17 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 18 18 3 10 10 8 9 9 13 14 14 11 19 19 12 20 20 11 12 12 10 21 21 10 22 22 15 23 23 16 24 24 13 17 17 17 25 25 16 26 26 132.6308 113.6528 113.7165 122.0334 118.9807 118.9859 120.0001 119.9973 120.0027 120.0807 120.0512 119.868 120.0008 120.6592 119.3399 120.0021 121.5727 118.4112 120.0027 120.0012 119.996 120.0047 117.9783 122.017 119.9938 117.9956 122.0099 120.0599 120.7352 119.1906 120.0705 120.6422 119.2873 120.0286 119.9703 120.0011 120.0006 119.9988 120.0006 119.9999 120.8133 119.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 6 6 18 18 2 2 3 3 4 4 9 9 4 4 8 8 4 4 14 14 4 4 13 13 6 6 19 19 6 6 20 20 5 5 12 12 5 5 11 11 7 7 23 23 7 7 24 24 1 1 13 13 14 14 25 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 8 9 13 14 13 14 11 12 11 12 11 19 11 19 12 20 12 20 15 23 15 23 16 24 16 24 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 1 17 1 17 17 25 17 25 16 26 16 26 15 26 15 26 149.9463 -30.0402 -30.0093 150.0042 -29.9049 150.0517 150.0507 -29.9927 0.0 179.9876 179.9769 -0.0356 -179.9854 -0.0546 0.0011 179.9319 179.9864 -1.3998 -0.0001 178.6137 179.9528 -1.4326 -0.0039 178.6107 -179.9516 -0.025 0.0051 179.9317 -0.0056 179.9845 -179.9374 0.0528 0.0037 179.7086 -178.6536 1.0514 179.9968 0.0071 0.0092 -179.9805 -179.9958 0.3114 -0.0082 -179.701 179.99 -0.0057 1.354 -178.6417 0.0034 179.977 -179.9242 0.0494 -179.9815 0.0123 0.0142 -179.992 -0.013 179.9931 -179.9866 0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 7750 NPrTT= 39723 LenC2= 6664 LenP2D= 22099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.66D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.01420 0.01505 0.01746 0.01934 0.01987 0.02112 0.02141 0.02147 0.02152 0.02154 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.02164 0.02177 0.02378 0.02834 0.09697 0.14234 0.15784 0.15929 0.15995 0.16000 0.16001 0.16004 0.16008 0.16035 0.18900 0.21784 0.22039 0.22217 0.23423 0.23677 0.23982 0.24845 0.24986 0.25001 0.25119 0.27138 0.28371 0.34175 0.35133 0.35152 0.35163 0.35168 0.35184 0.35250 0.35484 0.36435 0.40788 0.42205 0.42260 0.42457 0.42793 0.43650 0.44999 0.45852 0.45985 0.46201 0.46363 0.46427 0.46462 0.46606 0.49333 0.57038 0.74282 0.81492 RFO step: Lambda=-5.70062862D-08. 1 2 3 0.00183450 0.00000311 0.00000000 0.00000077 0.00000018 0.00000018 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 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 3.44678 2.44934 2.44851 2.64941 2.68050 1.93178 2.77507 2.70196 2.69898 2.68685 2.68835 2.64564 2.07252 2.65038 2.06409 2.67474 2.67259 2.06545 2.06593 2.65527 2.06338 2.66241 2.07149 2.66051 2.67341 2.06894 2.06509 2.26163 2.01308 2.00847 2.15971 2.06118 2.06229 2.05789 2.15064 2.07387 2.13309 2.06478 2.08377 2.11132 2.08454 2.08727 2.09969 2.10077 2.08183 2.08468 2.08668 2.11178 2.07944 2.12245 2.08126 2.09013 2.11452 2.07845 2.07114 2.11552 2.09540 2.09880 2.08908 2.09521 2.06089 2.07521 2.14697 2.11248 2.08806 2.08254 2.05289 2.11117 2.11912 2.87948 -0.30531 -0.26618 2.83222 -0.51402 2.68771 2.63163 -0.44983 0.01380 -3.11712 -3.12940 0.02287 3.11075 -0.04297 0.01040 3.13986 -3.11098 -0.01536 -0.01296 3.08266 -3.10549 -0.01499 -0.02467 3.06584 3.09318 -0.06376 0.00998 3.13622 0.00362 3.13532 -3.12583 0.00587 0.00150 3.12860 -3.09461 0.03248 3.13696 0.00502 -0.01547 3.13578 -3.13949 0.01631 0.01295 -3.11444 -3.14076 0.01804 0.05131 -3.07307 0.01250 3.13883 -3.11369 0.01264 -3.12036 0.01831 0.00389 -3.14063 -0.01927 3.12526 3.13754 -0.00112 -0.00004 0.00003 0.00004 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 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 0.00000 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 -0.00021 0.00004 0.00002 -0.00004 0.00006 0.00001 -0.00005 0.00011 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00006 0.00000 0.00008 0.00002 0.00001 0.00001 0.00008 0.00003 0.00002 0.00001 0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00007 0.00005 0.00002 -0.00006 0.00017 -0.00011 -0.00006 0.00005 0.00001 0.00004 0.00004 -0.00008 0.00002 0.00013 -0.00015 0.00007 0.00012 -0.00019 0.00011 -0.00013 0.00002 0.00013 -0.00020 0.00008 0.00010 -0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00006 0.00010 -0.00016 0.00001 0.00003 -0.00004 0.00010 0.00002 -0.00011 0.00191 0.00201 0.00072 0.00082 -0.00188 -0.00181 -0.00070 -0.00063 0.00013 0.00015 0.00007 0.00008 0.00015 0.00029 0.00004 0.00018 -0.00014 -0.00010 -0.00004 0.00000 -0.00005 0.00001 -0.00012 -0.00006 -0.00007 -0.00002 0.00000 0.00005 0.00000 0.00001 -0.00014 -0.00014 0.00000 0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00003 0.00000 0.00004 0.00002 0.00001 0.00010 -0.00004 0.00005 0.00013 -0.00004 0.00008 -0.00008 0.00012 0.00006 0.00003 -0.00003 -0.00014 -0.00008 0.00002 0.00008 -0.00009 0.00006 0.00007 -0.00004 0.00007 -0.00003 -0.00008 -0.00003 -0.00002 -0.00006 -0.00009 -0.00004 0.00000 -0.00007 0.00000 -0.00007 -0.00006 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00003 0.00000 -0.00007 -0.00002 -0.00002 -0.00011 0.00004 0.00006 0.00014 -0.00010 -0.00004 -0.00002 -0.00002 0.00004 -0.00017 0.00010 0.00006 0.00000 -0.00004 0.00003 -0.00001 -0.00007 0.00008 -0.00007 -0.00010 0.00017 -0.00012 0.00013 -0.00001 -0.00009 0.00012 -0.00003 -0.00001 -0.00010 0.00010 -0.00004 -0.00001 0.00004 0.00005 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00004 -0.00007 0.00003 0.00078 0.00082 0.00018 0.00022 -0.00171 -0.00151 -0.00111 -0.00091 -0.00009 -0.00014 -0.00005 -0.00009 -0.00006 -0.00006 -0.00010 -0.00010 0.00011 0.00017 0.00015 0.00021 0.00021 0.00015 0.00000 -0.00005 -0.00010 -0.00024 0.00010 -0.00004 -0.00004 0.00007 -0.00003 0.00008 -0.00006 -0.00001 -0.00012 -0.00007 0.00008 -0.00003 0.00012 0.00002 -0.00003 -0.00009 -0.00007 -0.00013 0.00002 -0.00004 0.00008 0.00002 -0.00017 0.00003 -0.00003 0.00017 -0.00009 -0.00005 -0.00002 0.00002 0.00013 0.00009 -0.00007 -0.00011 -0.00031 0.00010 0.00010 -0.00008 0.00013 -0.00002 -0.00013 0.00008 -0.00001 -0.00007 -0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00003 0.00004 -0.00005 -0.00001 0.00001 -0.00015 0.00004 0.00011 0.00007 -0.00006 -0.00002 -0.00007 0.00015 -0.00007 -0.00024 0.00015 0.00007 0.00005 0.00000 -0.00005 0.00001 0.00006 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00009 0.00005 0.00009 -0.00016 0.00007 -0.00009 0.00002 0.00007 0.00011 0.00010 -0.00021 0.00000 0.00005 -0.00005 0.00014 -0.00006 -0.00008 0.00269 0.00283 0.00090 0.00104 -0.00359 -0.00332 -0.00180 -0.00153 0.00004 0.00001 0.00002 -0.00001 0.00009 0.00022 -0.00005 0.00008 -0.00004 0.00007 0.00011 0.00022 0.00016 0.00015 -0.00011 -0.00012 -0.00017 -0.00026 0.00010 0.00001 -0.00004 0.00008 -0.00018 -0.00006 -0.00007 0.00002 -0.00018 -0.00009 0.00005 -0.00006 0.00008 -0.00003 0.00000 -0.00009 -0.00003 -0.00012 0.00003 0.00006 0.00004 0.00007 -0.00004 0.00000 0.00005 0.00009 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00005 -0.00003 3.44647 2.44944 2.44860 2.64933 2.68063 1.93176 2.77494 2.70204 2.69897 2.68678 2.68830 2.64558 2.07253 2.65037 2.06408 2.67475 2.67255 2.06546 2.06594 2.65529 2.06341 2.66244 2.07147 2.66055 2.67336 2.06893 2.06510 2.26148 2.01312 2.00858 2.15979 2.06112 2.06227 2.05782 2.15079 2.07380 2.13286 2.06493 2.08383 2.11136 2.08454 2.08722 2.09970 2.10083 2.08175 2.08469 2.08669 2.11176 2.07943 2.12245 2.08127 2.09016 2.11443 2.07850 2.07123 2.11536 2.09547 2.09871 2.08909 2.09528 2.06100 2.07530 2.14676 2.11247 2.08811 2.08250 2.05302 2.11112 2.11904 2.88217 -0.30247 -0.26528 2.83326 -0.51761 2.68439 2.62982 -0.45136 0.01384 -3.11711 -3.12938 0.02286 3.11084 -0.04274 0.01035 3.13995 -3.11102 -0.01529 -0.01285 3.08288 -3.10533 -0.01483 -0.02478 3.06572 3.09301 -0.06402 0.01009 3.13624 0.00358 3.13540 -3.12601 0.00582 0.00144 3.12862 -3.09479 0.03239 3.13701 0.00496 -0.01539 3.13574 -3.13949 0.01622 0.01292 -3.11455 -3.14073 0.01810 0.05135 -3.07300 0.01246 3.13882 -3.11364 0.01273 -3.12033 0.01832 0.00389 -3.14065 -0.01929 3.12526 3.13749 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.007544 0.001835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.702226e-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 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 17 15 5 5 6 7 18 10 8 9 13 14 11 19 12 20 11 12 21 22 15 23 16 24 17 17 25 26 1.824 1.2961 1.2957 1.402 1.4185 1.0223 1.4685 1.4298 1.4282 1.4218 1.4226 1.4 1.0967 1.4025 1.0923 1.4154 1.4143 1.093 1.0932 1.4051 1.0919 1.4089 1.0962 1.4079 1.4147 1.0948 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 2 2 3 4 4 8 4 4 13 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 7 7 15 7 7 16 1 1 13 14 14 17 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 18 18 3 10 10 8 9 9 13 14 14 11 19 19 12 20 20 11 12 12 10 21 21 10 22 22 15 23 23 16 24 24 13 17 17 17 25 25 16 26 26 129.5817 115.3411 115.0769 123.7425 118.0968 118.1606 117.9084 123.2227 118.8238 122.2173 118.3031 119.3909 120.9696 119.4352 119.5916 120.3033 120.3651 119.2798 119.4433 119.5577 120.9961 119.143 121.6073 119.2473 119.7555 121.1528 119.0865 118.6674 121.2101 120.0577 120.2523 119.6953 120.0466 118.0802 118.9006 123.0121 121.0361 119.6372 119.321 117.6217 120.9613 121.4168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 18 18 6 6 18 18 2 2 3 3 4 4 9 9 4 4 8 8 4 4 14 14 4 4 13 13 6 6 19 19 6 6 20 20 5 5 12 12 5 5 11 11 7 7 23 23 7 7 24 24 1 1 13 13 14 14 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 8 9 13 14 13 14 11 12 11 12 11 19 11 19 12 20 12 20 15 23 15 23 16 24 16 24 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 1 17 1 17 17 25 17 25 16 26 16 26 15 26 15 164.9818 -17.4928 -15.251 162.2744 -29.4512 153.9944 150.7811 -25.7733 0.7905 -178.5977 -179.3014 1.3104 178.233 -2.4618 0.5958 179.901 -178.2463 -0.8802 -0.7423 176.6237 -177.9316 -0.8586 -1.4134 175.6595 177.2263 -3.6532 0.5719 179.6924 0.2073 179.6406 -179.0967 0.3366 0.0862 179.2553 -177.3083 1.8608 179.7343 0.2875 -0.8864 179.6667 -179.8793 0.9344 0.7422 -178.4441 -179.9524 1.0339 2.94 -176.0737 0.7163 179.8415 -178.4011 0.7241 -178.7834 1.0491 0.2226 -179.9448 -1.1043 179.064 179.7678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.59359999999987 AuxInfo=1/0/N:16,17,14,8,9,11,12,13,15,6,7,10,1,4,5,2,3/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s6;s5;s8s10;s9s10;s7;s7;s1s13;s14;s15s16;s4;s8;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.451988 0.000000 8.606897 2.195362 0.000000 5.131027 6.323998 6.324240 0.000000 8.473304 1.254803 1.254869 5.620091 0.000000 5.639334 4.941175 4.941419 1.410295 4.209796 0.000000 4.001881 7.471779 7.203684 1.408533 6.655150 2.581400 0.000000 6.770413 4.121820 4.721752 2.429243 3.714331 1.394737 3.751443 0.000000 5.388394 4.721577 4.121975 2.429455 3.714302 1.395022 3.120888 2.416035 0.000000 7.371906 2.305969 2.306085 4.200110 1.419981 2.789815 5.257147 2.416114 2.416052 0.000000 7.557067 2.727735 3.570085 3.704936 2.437896 2.415854 4.955764 1.394839 2.789741 1.394983 0.000000 6.348670 3.570011 2.727859 3.705175 2.437914 2.416150 4.497423 2.789930 1.394878 1.395025 2.416170 0.000000 2.703881 7.597020 7.103102 2.429687 6.698921 3.121972 1.395879 4.309688 3.252353 5.391192 5.313366 4.498518 0.000000 4.510812 8.690737 8.426646 2.429223 7.885885 3.753449 1.395759 4.853353 4.310120 6.480863 6.124610 5.703822 2.416020 0.000000 1.721106 8.902728 8.252019 3.705342 7.957349 4.498614 2.417648 5.703442 4.498689 6.695234 6.694987 5.703690 1.394939 2.789706 0.000000 3.999883 9.852480 9.415352 3.705014 8.979411 4.957697 2.417596 6.124560 5.313854 7.600120 7.355334 6.695390 2.789824 1.394849 2.415982 0.000000 2.703091 9.946676 9.337684 4.200164 9.010877 5.258645 2.791631 6.480553 5.391416 7.692470 7.599813 6.695316 2.416111 2.415921 1.394930 1.394808 0.000000 5.939478 6.658471 6.919333 1.016188 6.099300 2.042423 2.041568 2.589441 3.255980 4.700947 3.958296 4.423266 3.256802 2.590276 4.424176 3.959285 4.701905 0.000000 7.234107 4.771811 5.677770 2.669646 4.583661 2.161861 3.997744 1.087165 3.405674 3.396843 2.147921 3.877042 4.715102 4.938915 6.071693 6.247044 6.727722 2.443295 0.000000 4.752012 5.669235 4.758482 2.685448 4.573504 2.171134 2.893480 3.410864 1.086522 3.389645 3.875802 2.137385 2.849497 3.954827 3.889428 4.759027 4.731960 3.606726 4.319183 0.000000 8.492212 2.460505 3.946383 4.560668 2.698987 3.386901 5.858982 2.133054 3.876304 2.176137 1.087049 3.414455 6.257143 6.985978 7.642829 8.250081 8.536316 4.648622 2.437546 4.962516 0.000000 6.480681 3.946181 2.460488 4.561045 2.698859 3.387276 5.153437 3.876433 2.133232 2.176054 3.414346 1.086992 4.982086 6.314386 6.031490 7.171357 7.048521 5.347807 4.963596 2.422147 4.336006 0.000000 2.838705 6.841799 6.326823 2.672881 5.947505 2.879558 2.163878 3.939786 2.837808 4.719842 4.744873 3.878847 1.087390 3.406685 2.146590 3.876968 3.395925 3.594873 4.471156 2.610462 5.678841 4.343848 0.000000 5.597837 8.860971 8.749611 2.670315 8.133785 4.000682 2.162545 4.939997 4.716318 6.729036 6.248200 6.072961 3.405912 1.087095 3.876740 2.147307 3.396224 2.444728 4.886523 4.486597 7.032967 6.751186 4.313264 0.000000 4.857053 10.798169 10.379053 4.580612 9.937619 5.878904 3.401595 7.006515 6.270543 8.552267 8.269235 7.655666 3.875879 2.154054 3.400189 1.086054 2.154035 4.675330 7.054976 5.701933 9.139364 8.123636 4.963003 2.469664 0.000000 2.866190 10.956581 10.260592 5.286927 9.994388 6.329853 3.878404 7.557444 6.391959 8.703348 8.657641 7.661405 3.406452 3.395311 2.163395 2.145989 1.086851 5.769042 7.803182 5.666715 9.599422 7.936883 4.298902 4.283967 2.467872 0.000000 0.9199513 0.1733946 0.1531609 -9.98367 -9.97673 -9.97573 -9.96565 -9.93887 -9.93676 -9.93434 -9.93024 -9.92985 -9.92709 -9.92570 -9.92351 -9.20060 -7.02598 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71950 -18.78276 -18.78274 -14.20466 -14.05403 -9.98367 -9.97673 -9.97573 -9.96565 -9.93887 -9.93676 -9.93434 -9.93024 -9.92985 -9.92709 -9.92570 -9.92351 -9.20060 -7.02598 -7.01250 -7.01182 -1.13438 -0.96360 -0.90549 -0.84416 -0.82704 -0.78871 -0.75302 -0.71754 -0.70554 -0.68983 -0.64715 -0.59943 -0.58233 -0.57009 -0.54961 -0.51775 -0.50346 -0.48220 -0.48105 -0.46703 -0.45372 -0.43869 -0.42744 -0.42295 -0.41573 -0.40866 -0.40747 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22404 0.97441 1.00977 1.08894 0.92380 1.80336 1.78492 1.80065 0.22686 0.22817 0.22755 0.93590 0.70327 0.89626 0.94537 0.56389 0.91875 1.13266 0.85891 0.98361 0.91947 1.11979 1.16218 1.04323 0.30960 0.36090 0.32506 1.13266 0.85891 0.98385 0.91937 1.34963 0.94964 1.02551 0.43656 0.24226 0.31482 1.15902 0.83122 0.81033 0.75988 0.95126 0.98562 1.20654 0.11106 0.20366 0.50135 1.15951 0.83051 0.89700 0.58228 1.02044 0.97717 0.97574 0.16778 0.15252 0.21001 1.17439 0.81403 0.77214 0.29415 0.84073 0.89694 0.84837 -0.07504 -0.03492 -0.02087 1.17435 0.81409 0.76865 0.27030 0.84504 0.92076 0.83127 -0.07548 -0.15056 0.09486 1.17429 0.81407 0.74697 0.54934 0.91683 0.89792 0.83985 0.07308 0.21652 0.19430 1.17429 0.81406 0.75008 0.53169 0.93657 0.88082 0.83581 0.11884 0.12951 0.19487 1.17425 0.81401 0.76706 0.30004 0.81739 0.91070 0.90804 -0.06446 -0.06785 0.05323 1.17436 0.81403 0.75682 0.54207 0.94465 0.86380 0.81846 0.13814 0.12792 0.17852 1.17436 0.81401 0.75597 0.55441 0.91552 0.89077 0.82056 0.08325 0.18613 0.18069 1.17427 0.81403 0.74770 0.50985 0.92467 0.90973 0.82570 0.11100 0.11200 0.22730 1.17429 0.81410 0.74800 0.53343 0.91477 0.92732 0.81241 0.09556 0.21612 0.22582 1.17437 0.81395 0.75296 0.61553 0.96001 0.80461 0.83624 0.01912 -0.04129 0.20709 1.17439 0.81413 0.75876 0.49937 0.92853 0.90911 0.78436 0.07463 0.01934 0.21673 1.17433 0.81409 0.75122 0.51063 0.92726 0.90669 0.80705 0.12417 0.03943 0.18924 0.50058 0.19745 0.51692 0.23226 0.51593 0.20666 0.51039 0.19954 0.51034 0.19890 0.51373 0.19815 0.51803 0.23625 0.51844 0.24016 0.51526 0.22594 6.3347 -4.4130 0.2071 7.7230 -133.4121 -98.5632 -105.5339 1.4369 5.6118 1.3907 -20.9091 13.9399 6.9692 1.4369 5.6118 1.3907 182.7025 -86.7081 15.1139 -18.7824 -78.0583 24.6956 -36.6950 -18.6756 0.2402 -1.2617 -7741.6630 -1204.9708 -336.9929 -83.7706 159.0310 -229.4610 46.4838 47.0669 48.4593 -1412.4733 -1240.5677 -255.7255 -37.1866 59.8519 -65.7307 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 0 239.59359999999987 AuxInfo=1/0/N:16,17,14,8,9,11,12,13,15,6,7,10,1,4,5,2,3/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s6;s5;s8s10;s9s10;s7;s7;s1s13;s14;s15s16;s4;s8;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.767869 0.000000 8.699785 2.285710 0.000000 5.262266 6.395970 6.419326 0.000000 8.672372 1.296136 1.295694 5.694000 0.000000 5.725483 5.036602 5.035293 1.402008 4.293589 0.000000 4.103489 7.562673 7.271550 1.418457 6.724863 2.551851 0.000000 7.030112 4.175543 4.800210 2.426221 3.768979 1.429814 3.782971 0.000000 5.330824 4.808460 4.181275 2.489921 3.776353 1.428239 3.109498 2.460349 0.000000 7.521663 2.372618 2.373036 4.225635 1.468504 2.825088 5.276259 2.427648 2.436413 0.000000 7.831595 2.776181 3.653068 3.718249 2.490654 2.462631 4.995526 1.400014 2.839301 1.415413 0.000000 6.346189 3.652763 2.779186 3.756927 2.491127 2.455282 4.504167 2.825612 1.402521 1.414274 2.462787 0.000000 2.777383 7.774711 7.158287 2.486770 6.807251 3.126435 1.421820 4.450512 3.161698 5.449407 5.456166 4.463282 0.000000 4.618092 8.778529 8.558640 2.439136 7.986394 3.753296 1.422614 4.847727 4.396618 6.529761 6.141727 5.790990 2.455758 0.000000 1.823957 9.120729 8.348927 3.748565 8.105134 4.511865 2.431604 5.845789 4.446364 6.786337 6.856300 5.706716 1.405108 2.794228 0.000000 4.098520 9.987333 9.570754 3.734293 9.114352 4.974584 2.455273 6.160259 5.397106 7.679810 7.415930 6.794080 2.830314 1.408889 2.414623 0.000000 2.791245 10.162318 9.495649 4.272157 9.187725 5.307196 2.855094 6.607078 5.439208 7.812830 7.748682 6.778274 2.472245 2.457973 1.407881 1.414709 0.000000 6.077965 6.700275 7.025585 1.022254 6.165766 2.058512 2.070305 2.547848 3.355474 4.723382 3.937196 4.500362 3.325525 2.592162 4.467811 3.975609 4.766621 0.000000 7.561901 4.832964 5.771531 2.640724 4.651219 2.188256 4.031778 1.096732 3.453986 3.423012 2.163170 3.922318 4.899985 4.885660 6.247220 6.245759 6.855276 2.331486 0.000000 4.511904 5.769287 4.826485 2.758232 4.647445 2.193201 2.858087 3.455696 1.092269 3.422641 3.930683 2.158374 2.617382 4.074062 3.713524 4.854026 4.725481 3.735745 4.364837 0.000000 8.853839 2.432462 3.977637 4.605890 2.691011 3.462429 5.942456 2.181422 3.931957 2.170187 1.092989 3.444086 6.465712 7.024774 7.870432 8.338156 8.734335 4.651749 2.514534 5.023182 0.000000 6.441257 3.976120 2.434111 4.662070 2.689555 3.454317 5.209037 3.918400 2.179145 2.167629 3.443250 1.093245 4.955184 6.480574 6.052360 7.349424 7.180813 5.476887 5.015122 2.502530 4.330081 0.000000 2.888666 7.075107 6.365020 2.756768 6.077526 2.914633 2.196071 4.160728 2.683111 4.803610 4.962884 3.804075 1.091896 3.454039 2.168749 3.920517 3.450556 3.690154 4.760232 2.234130 5.975748 4.234393 0.000000 5.714221 8.884499 8.880716 2.655730 8.202814 3.987755 2.184152 4.859127 4.837507 6.749664 6.194175 6.176779 3.448843 1.096187 3.890317 2.175586 3.448195 2.412698 4.716407 4.682279 6.979557 6.951000 4.364189 0.000000 4.962628 10.918653 10.559198 4.607341 10.077583 5.900686 3.444917 7.016861 6.388975 8.636272 8.308009 7.784449 3.925145 2.170066 3.409907 1.094836 2.171875 4.681354 7.005317 5.858585 9.192850 8.348972 5.015194 2.499188 0.000000 2.926987 11.185022 10.420275 5.364950 10.178258 6.382496 3.947803 7.692740 6.437683 8.829758 8.816643 7.743964 3.458073 3.453472 2.181597 2.192564 1.092800 5.841515 7.942879 5.654762 9.810334 8.067411 4.344367 4.357457 2.520580 0.000000 0.9006155 0.1692091 0.1466267 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= 190 190 190 190 190 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 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= 7750 NPrTT= 39723 LenC2= 6627 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1181.20394035641 -1181.20784828952 -0.003907933105 -1181.55392573775 -0.346077448232 -1181.55425670707 -0.000330969317 -1181.58415129992 -0.029894592849 -1181.58753092552 -0.003379625607 -1181.59173899259 -0.004208067067 -1181.59228180092 -0.000542808328 -1181.59230959050 -0.000027789580 -1181.59231171795 -0.000002127446 -1181.59230142021 0.000010297735 -1181.59230154066 -0.000000120450 -1181.59230141831 0.000000122353 -1181.59230158879 -0.000000170484 -1181.59230169200 -0.000000103212 -1181.59230169274 -0.000000000740 -1181.59230169281 -0.000000000068 -1181.59230169282 -0.000000000010 -1181.59230169282 0.000000000003 -1181.59230169 19 1.178014882810e+03 -5.114669909067e+03 1.585540519696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49225128e+00 -1.73620123e+00 8.14989300e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004791331 0.041635751 -0.013781822 -0.034396707 -0.030001220 -0.030212922 -0.003839736 0.044045030 0.031518613 -0.007481602 -0.020052750 -0.003563298 0.004009660 -0.001273079 -0.000319657 0.037758690 0.001629910 -0.000156390 -0.019767855 0.004886827 0.004089469 -0.012387438 -0.009797251 -0.005905473 -0.007116427 0.018020273 0.008752173 0.014762848 -0.005206466 -0.001295121 0.000329359 -0.017251095 -0.009714425 0.012073739 0.010748183 0.010268774 -0.005842511 0.017011364 -0.006737530 0.006531584 -0.016320839 0.005238261 -0.005381670 -0.032365322 0.010950911 0.001254882 -0.004847916 -0.000503721 0.018421227 0.006645369 0.002836291 0.000511056 -0.006440469 -0.002406397 0.002153780 -0.003771133 -0.003641914 0.005202715 0.000256936 0.001248902 -0.006669095 0.002214275 -0.000416151 -0.006444994 0.002646517 0.001165343 -0.004297395 0.001256630 -0.001744703 -0.002611039 -0.005510230 0.002468810 0.004510666 -0.002440709 0.002057316 0.003924932 0.004281413 -0.000195339 0.044045030 0.013699112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.61100196643 -1181.61102585601 -0.000023889580 -1181.61102565742 0.000000198592 -1181.61102588918 -0.000000231762 -1181.61102598478 -0.000000095601 -1181.61102603990 -0.000000055120 -1181.61102604384 -0.000000003936 -1181.61102604390 -0.000000000063 -1181.61102604392 -0.000000000020 -1181.61102604 9 1.176910986218e+03 -5.076849181863e+03 1.567319164729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97469 1.01021 1.08902 0.93087 1.80302 1.78283 1.80162 0.22724 0.22887 0.22786 0.92727 0.66967 0.90388 0.96310 0.58554 0.96059 1.13276 0.85884 0.98967 0.93033 1.11148 1.13274 1.04312 0.32033 0.35019 0.35599 1.13276 0.85884 0.98991 0.93011 1.35544 0.90863 1.02311 0.45108 0.22836 0.34464 1.15905 0.83120 0.81285 0.76735 0.95575 0.99137 1.18624 0.11605 0.21219 0.47755 1.15966 0.83048 0.89318 0.64629 0.99739 0.95278 0.96057 0.16451 0.11741 0.25869 1.17442 0.81409 0.77014 0.32188 0.83962 0.90467 0.81656 -0.07803 -0.11450 0.06443 1.17439 0.81414 0.76626 0.30836 0.83809 0.91627 0.81593 -0.07107 -0.19080 0.13697 1.17432 0.81411 0.74543 0.56471 0.90817 0.90140 0.82335 0.07580 0.18818 0.22349 1.17431 0.81411 0.74810 0.54452 0.93608 0.88305 0.81746 0.11623 0.10544 0.21162 1.17434 0.81405 0.76429 0.35547 0.79343 0.91046 0.88485 -0.08200 -0.12537 0.12484 1.17439 0.81405 0.75687 0.55269 0.94816 0.88001 0.78303 0.12728 0.11836 0.19129 1.17439 0.81402 0.75569 0.57112 0.91149 0.91138 0.78729 0.08170 0.16943 0.19368 1.17430 0.81406 0.74785 0.53074 0.92134 0.90550 0.81558 0.09463 0.10838 0.23337 1.17434 0.81413 0.74760 0.55248 0.90418 0.92415 0.80103 0.09796 0.19965 0.23995 1.17452 0.81394 0.75084 0.66043 0.94708 0.75783 0.82378 -0.02839 -0.04028 0.22345 1.17442 0.81416 0.75879 0.51336 0.92468 0.91067 0.76616 0.06564 0.01696 0.22912 1.17436 0.81413 0.75198 0.53145 0.92554 0.90164 0.79426 0.12757 0.03019 0.21172 0.49586 0.19331 0.51372 0.25123 0.51374 0.20867 0.50655 0.20608 0.50641 0.20629 0.51029 0.19114 0.51384 0.24658 0.51423 0.24830 0.51054 0.22655 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 O O N N C C C C C C C C C C C C H H H H H H H H H -0.054131 -0.225436 -0.222876 -0.509602 0.019035 0.486712 0.491458 -0.418974 -0.350937 0.385627 -0.346124 -0.370207 -0.345754 -0.455461 -0.083188 -0.173965 -0.262839 0.310835 0.235044 0.277591 0.287370 0.287297 0.298569 0.239583 0.237463 0.262909 0.00000 2.65399877e+00 -1.89939465e+00 -1.94334355e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7458 -4.8278 -0.0494 8.2955 -134.5364 -98.7717 -107.0798 -1.0223 5.2767 1.9081 -21.0737 14.6909 6.3828 -1.0223 5.2767 1.9081 198.7922 -98.3546 2.9424 -21.0244 -84.9411 17.8614 -39.4324 -18.9468 -4.6441 -0.6779 -8027.8037 -1331.9905 -251.4168 -180.1954 130.9885 -283.0714 14.8614 -9.8195 5.4394 -1490.5741 -1265.7893 -268.5497 -41.5482 37.1590 -82.6355 0 -1181.611026 9.895E-9 2.117E-5 -15.6678042,10.9223126,4.7454916,-0.7600827,3.9230875,1.4186233 C01 [X(C12H9Cl1N2O2)] 2.6539988 -1.8993946 -0.0194334 @ -0.000005356 -0.000039037 -0.000001117 -0.000021903 -0.000029056 -0.000014256 -0.000008833 0.000036350 0.000014799 -0.000038660 -0.000014821 -0.000046947 0.000053657 -0.000021039 -0.000003578 0.000002337 0.000000340 0.000032595 0.000072659 0.000006777 0.000052277 -0.000006781 0.000016723 0.000020847 -0.000034421 0.000001945 -0.000003171 0.000034726 -0.000028445 -0.000005006 -0.000011688 -0.000003672 -0.000003756 0.000001461 -0.000002892 -0.000002578 0.000026078 -0.000013135 -0.000015156 -0.000023264 0.000015869 0.000003473 -0.000015945 0.000044680 -0.000022989 0.000006839 0.000031809 0.000003367 -0.000011258 -0.000040671 0.000005435 0.000000085 0.000021742 -0.000006394 0.000005012 -0.000001210 0.000010357 -0.000003144 -0.000004907 -0.000009870 -0.000001667 0.000001464 0.000011551 -0.000007303 -0.000002055 -0.000011373 -0.000000515 -0.000014858 -0.000006222 0.000000861 0.000019444 0.000007414 -0.000002044 0.000011612 -0.000002195 -0.000010932 0.000007043 -0.000007509 239.59359999999987 AuxInfo=1/0/N:16,17,14,8,9,11,12,13,15,6,7,10,1,4,5,2,3/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s6;s5;s8s10;s9s10;s7;s7;s1s13;s14;s15s16;s4;s8;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000027594 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:16,17,14,8,9,11,12,13,15,6,7,10,1,4,5,2,3/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s6;s5;s8s10;s9s10;s7;s7;s1s13;s14;s15s16;s4;s8;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12709.inp" -scrdir="/scratch/" chk=000027594-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 000027594 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000052 0.046671 0.017393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.826327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.0080387955 196 456 196 64 64 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 0 239.59359999999987 AuxInfo=1/0/N:16,17,14,8,9,11,12,13,15,6,7,10,1,4,5,2,3/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s6;s5;s8s10;s9s10;s7;s7;s1s13;s14;s15s16;s4;s8;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.767868 0.000000 8.699784 2.285710 0.000000 5.262266 6.395969 6.419325 0.000000 8.672372 1.296135 1.295695 5.693999 0.000000 5.725483 5.036602 5.035293 1.402008 4.293588 0.000000 4.103489 7.562672 7.271550 1.418456 6.724862 2.551850 0.000000 7.030112 4.175542 4.800210 2.426221 3.768979 1.429814 3.782970 0.000000 5.330824 4.808460 4.181275 2.489920 3.776352 1.428239 3.109498 2.460348 0.000000 7.521663 2.372618 2.373036 4.225635 1.468504 2.825088 5.276258 2.427648 2.436413 0.000000 7.831594 2.776181 3.653068 3.718249 2.490654 2.462631 4.995526 1.400014 2.839301 1.415412 0.000000 6.346189 3.652763 2.779185 3.756927 2.491127 2.455282 4.504166 2.825612 1.402521 1.414274 2.462787 0.000000 2.777383 7.774710 7.158286 2.486769 6.807250 3.126434 1.421819 4.450511 3.161697 5.449406 5.456166 4.463281 0.000000 4.618092 8.778529 8.558639 2.439136 7.986393 3.753296 1.422614 4.847726 4.396617 6.529761 6.141727 5.790990 2.455757 0.000000 1.823957 9.120729 8.348926 3.748565 8.105134 4.511865 2.431604 5.845789 4.446364 6.786337 6.856301 5.706716 1.405109 2.794228 0.000000 4.098521 9.987333 9.570753 3.734293 9.114351 4.974583 2.455273 6.160258 5.397106 7.679810 7.415929 6.794080 2.830314 1.408888 2.414622 0.000000 2.791245 10.162318 9.495648 4.272156 9.187725 5.307196 2.855095 6.607078 5.439209 7.812830 7.748682 6.778274 2.472246 2.457974 1.407881 1.414710 0.000000 6.077965 6.700275 7.025585 1.022255 6.165766 2.058512 2.070305 2.547849 3.355474 4.723382 3.937197 4.500363 3.325524 2.592162 4.467811 3.975608 4.766621 0.000000 7.561900 4.832963 5.771530 2.640724 4.651218 2.188256 4.031777 1.096732 3.453986 3.423011 2.163170 3.922318 4.899984 4.885660 6.247220 6.245759 6.855276 2.331486 0.000000 4.511904 5.769287 4.826484 2.758232 4.647445 2.193201 2.858087 3.455696 1.092270 3.422641 3.930683 2.158374 2.617381 4.074061 3.713524 4.854026 4.725481 3.735746 4.364837 0.000000 8.853839 2.432461 3.977637 4.605890 2.691010 3.462430 5.942456 2.181423 3.931957 2.170187 1.092989 3.444086 6.465712 7.024774 7.870433 8.338156 8.734335 4.651750 2.514535 5.023182 0.000000 6.441257 3.976120 2.434110 4.662069 2.689556 3.454317 5.209037 3.918400 2.179145 2.167629 3.443250 1.093245 4.955184 6.480574 6.052360 7.349424 7.180813 5.476887 5.015121 2.502530 4.330081 0.000000 2.888666 7.075106 6.365019 2.756768 6.077525 2.914633 2.196071 4.160728 2.683111 4.803610 4.962884 3.804075 1.091896 3.454040 2.168750 3.920518 3.450556 3.690154 4.760232 2.234130 5.975748 4.234393 0.000000 5.714221 8.884498 8.880716 2.655730 8.202813 3.987754 2.184152 4.859127 4.837507 6.749663 6.194176 6.176780 3.448842 1.096187 3.890317 2.175585 3.448195 2.412698 4.716406 4.682279 6.979557 6.951000 4.364189 0.000000 4.962629 10.918653 10.559198 4.607341 10.077583 5.900686 3.444918 7.016861 6.388976 8.636272 8.308009 7.784449 3.925145 2.170067 3.409907 1.094836 2.171876 4.681354 7.005317 5.858585 9.192850 8.348971 5.015195 2.499188 0.000000 2.926987 11.185021 10.420275 5.364949 10.178258 6.382496 3.947803 7.692739 6.437683 8.829757 8.816643 7.743964 3.458073 3.453472 2.181596 2.192565 1.092799 5.841514 7.942878 5.654762 9.810334 8.067411 4.344367 4.357456 2.520580 0.000000 C12H9ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:16,17,14,8,9,11,12,13,15,6,7,10,1,4,5,2,3/E:(4,5)(6,7)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:26ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;s4;s4;s6;s6;s5;s8s10;s9s10;s7;s7;s1s13;s14;s15s16;s4;s8;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9006155 0.1692091 0.1466267 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= 7750 NPrTT= 39723 LenC2= 6627 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1181.22742376105 -1181.36472757426 -0.137303813206 -1181.56880779194 -0.204080217684 -1181.58754318314 -0.018735391195 -1181.60319272241 -0.015649539277 -1181.60354602227 -0.000353299860 -1181.61083374112 -0.007287718846 -1181.61095435837 -0.000120617248 -1181.61097634862 -0.000021990254 -1181.61097929181 -0.000002943189 -1181.61104905140 -0.000069759589 -1181.61104916624 -0.000000114839 -1181.61104920291 -0.000000036665 -1181.61104946783 -0.000000264926 -1181.61104947779 -0.000000009954 -1181.61104948148 -0.000000003698 -1181.61104948241 -0.000000000928 -1181.61104948246 -0.000000000053 -1181.61104948248 -0.000000000013 -1181.61104948 19 1.176910759856e+03 -5.076848550187e+03 1.567318702053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329973. IVT= 136914 IEndB= 136914 NGot= 2818572288 MDV= 2632064904 LenX= 2632064904 LenY= 2632026047 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= 19306 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200991. 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= 19306 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= 1.04D-14 1.23D-09 XBig12= 1.45D+03 3.28D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 3.62D+02 4.79D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 1.65D+00 1.24D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 2.43D-03 7.28D-03. 70 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 6.59D-07 7.39D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 6.04D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 2.09D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.086 -19.183 173.237 14.011 8.699 77.480 674.146 -59.967 416.263 42.809 48.663 143.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1008.500S 2017-04-30T02:45:53.000+02:00 -100.71586 -18.78786 -18.78781 -14.19984 -14.06779 -9.99213 -9.98785 -9.98726 -9.96944 -9.94209 -9.94112 -9.94012 -9.93975 -9.93900 -9.93667 -9.93638 -9.93502 -9.19486 -7.02068 -7.00690 -7.00649 -1.09578 -0.94016 -0.91098 -0.82762 -0.81371 -0.77738 -0.74100 -0.71576 -0.70487 -0.69039 -0.64335 -0.60147 -0.58323 -0.56784 -0.54988 -0.51650 -0.50482 -0.48397 -0.47090 -0.45787 -0.44786 -0.44004 -0.42641 -0.42002 -0.41301 -0.40950 -0.40600 -0.38847 -0.38641 -0.36584 -0.35674 -0.34437 -0.33608 -0.32549 -0.29840 -0.28178 -0.26373 -0.26291 -0.25420 -0.24696 -0.24179 -0.22748 -0.20627 -0.12833 -0.07128 -0.06789 -0.06667 -0.03229 -0.02827 0.03002 0.05908 0.06918 0.07974 0.08426 0.09563 0.11007 0.11813 0.12825 0.13552 0.14037 0.14417 0.14786 0.16160 0.17226 0.17668 0.19156 0.19716 0.21161 0.23448 0.24089 0.24749 0.25079 0.25855 0.27365 0.28247 0.29280 0.30454 0.30544 0.31747 0.32198 0.32450 0.32959 0.33394 0.34003 0.34513 0.35073 0.35603 0.36787 0.37243 0.37569 0.38313 0.38390 0.39229 0.39944 0.40660 0.41855 0.42308 0.43474 0.45224 0.45715 0.46133 0.48536 0.49974 0.51031 0.52372 0.53998 0.55685 0.56119 0.57239 0.58724 0.58936 0.60049 0.60578 0.61868 0.62738 0.63312 0.65321 0.67744 0.68490 0.68624 0.70135 0.73087 0.74295 0.76186 0.80880 0.81929 0.85518 0.86074 0.87197 0.89454 0.89914 0.90821 0.92738 0.94213 0.95685 0.96288 0.99233 1.01123 1.02240 1.04360 1.10324 1.11041 1.12879 1.18324 1.21755 1.23795 1.28691 1.33339 1.36570 1.43153 1.45081 1.49787 1.55012 1.75200 5.86309 5.89627 5.89774 8.80393 22.23232 22.28397 22.49685 22.51589 22.52413 22.54232 22.59295 22.61164 22.64987 22.68372 22.74289 22.74514 31.35553 31.50605 41.45979 41.56604 217.70716 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 O O N N C C C C C C C C C C C C H H H H H H H H H -0.054150 -0.225430 -0.222867 -0.509648 0.019046 0.486620 0.491373 -0.418968 -0.350767 0.385520 -0.346040 -0.370198 -0.345729 -0.455441 -0.083093 -0.173935 -0.262902 0.310852 0.235026 0.277554 0.287343 0.287306 0.298544 0.239591 0.237461 0.262933 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 Cl O O N N C C C C C C C C C C C C -0.054150 -0.225430 -0.222867 -0.198795 0.019046 0.486620 0.491373 -0.183942 -0.073213 0.385520 -0.058697 -0.082892 -0.047185 -0.215850 -0.083093 0.063525 0.000031 0.00000 2.48571761e+00 -2.11501301e+00 -1.49063566e-02 3.32085508e+02 -1.91827644e+01 1.73237244e+02 1.40107042e+01 8.69905936e+00 7.74802506e+01 -8.5003 -3.5683 0.0016 0.0018 0.0023 4.2361 33.8046 37.5476 54.6930 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 33.8009 37.4726 54.6890 84.6291 109.9663 171.9028 184.3211 228.3416 233.6891 276.1172 299.8732 356.7420 390.6245 418.5565 430.0342 438.9458 485.0501 506.5235 528.7421 569.1401 596.4797 626.8061 653.3674 664.7216 670.7856 689.0828 729.0812 770.2875 781.4453 821.1002 833.2280 845.5227 882.1875 894.8963 903.5265 968.8669 978.7210 979.9097 991.4747 994.2474 1072.3247 1093.7994 1099.0947 1120.2659 1177.8262 1181.5420 1227.4927 1228.8863 1268.8076 1294.3011 1311.1213 1350.7105 1375.0606 1390.6406 1427.0504 1449.1800 1468.7468 1489.3417 1517.8684 1581.7714 1595.8261 1603.6156 1622.8003 3128.1169 3132.2154 3157.1031 3168.8262 3182.1160 3183.3132 3184.5021 3189.2715 3532.7404 8.1205 5.9925 10.1864 5.4606 7.6705 8.2445 5.2758 5.6308 7.2518 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