Gaussian 09 GINC-KIMIK2111 CBGUSER 000114302 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 161.54469999999998 0 1 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17ClON2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32703.inp" -scrdir="/scratch/" chk=000114302.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 000114302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 11 11 11 9 4 6 5 6 5 7 8 11 9 12 10 13 10 14 15 16 17 1.7245 1.3656 1.3625 1.3739 1.3149 1.3871 1.3894 1.4022 1.4714 1.3991 1.0835 1.4025 1.0849 1.4003 1.0881 1.0941 1.094 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 3 3 4 2 2 3 4 4 9 5 5 10 1 1 7 8 8 9 6 6 6 15 15 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 6 5 7 7 4 8 8 3 11 11 9 12 12 10 13 13 7 10 10 9 14 14 15 16 17 16 17 17 103.5829 103.316 107.7838 127.4747 124.7416 109.6612 131.436 118.9027 115.6561 115.8919 128.4519 115.6395 121.6442 122.7164 118.0167 121.3487 120.6346 119.1779 119.3713 121.4507 121.2488 118.4742 120.277 110.5668 110.5636 110.7643 108.5218 108.1657 108.1719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 12 12 5 5 13 13 1 1 7 7 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 5 7 3 11 4 8 2 11 3 8 3 8 9 12 9 12 10 13 10 13 15 16 17 15 16 17 1 10 1 10 9 14 9 14 8 14 8 14 -0.0358 179.9812 0.0507 -179.9273 0.0164 -179.9937 -0.0424 179.9323 0.0132 -179.9782 179.9968 0.0054 179.9752 -0.0079 -0.0051 -179.9882 -179.994 0.0106 -0.0048 179.9998 -60.0549 60.1532 -179.948 119.9704 -119.8215 0.0773 -179.9867 0.0047 -0.0038 179.9876 0.0047 179.9893 -179.9999 -0.0153 179.9866 0.0023 -0.0048 -179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 102 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3153 LenP2D= 11221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.13D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01145 0.01687 0.02057 0.02070 0.02070 0.02093 0.02108 0.02125 0.02165 0.02201 0.02207 0.02433 0.07488 0.07664 0.14413 0.16000 0.16000 0.16008 0.16038 0.16134 0.16633 0.22568 0.24207 0.24973 0.25000 0.25115 0.28544 0.32819 0.34348 0.34351 0.34388 0.35025 0.35434 0.35585 0.37060 0.39314 0.41695 0.42013 0.45058 0.45719 0.46685 0.47553 0.49351 0.55555 0.59392 RFO step: Lambda=-3.24555044D-05 EMin= 1.14466240D-02 1 2 3 0.00199902 0.00000834 0.00000000 0.00000500 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.44396 2.67217 2.72029 2.69270 2.50437 2.69490 2.64348 2.66389 2.81252 2.66658 2.06369 2.66903 2.06589 2.68187 2.06676 2.08805 2.08809 2.07879 1.80981 1.83720 1.87808 2.23613 2.16898 1.90602 2.28966 2.08751 1.99366 2.03601 2.25351 1.99740 2.14941 2.13638 2.05724 2.11344 2.11250 2.06437 2.06350 2.15532 2.09993 2.10191 2.08135 1.93841 1.93842 1.89972 1.87386 1.90654 1.90645 -0.00006 3.14157 0.00009 -3.14153 0.00004 -3.14156 -0.00008 3.14155 0.00002 -3.14157 3.14158 -0.00002 3.14156 -0.00003 0.00001 -3.14158 -3.14158 0.00000 0.00002 3.14159 -1.04098 1.04309 -3.14059 2.10057 -2.09854 0.00096 -3.14158 -0.00001 0.00001 3.14158 -0.00001 3.14159 -3.14159 0.00002 3.14159 -0.00002 0.00001 3.14159 0.00009 -0.00139 0.00167 -0.00064 -0.00220 -0.00145 0.00049 -0.00022 -0.00016 -0.00017 -0.00027 0.00037 -0.00010 -0.00059 -0.00028 -0.00022 -0.00022 -0.00015 -0.00024 0.00068 0.00033 -0.00005 -0.00028 -0.00006 -0.00044 0.00050 -0.00071 -0.00055 0.00126 -0.00003 0.00003 -0.00001 -0.00008 -0.00005 0.00014 -0.00028 0.00004 0.00024 -0.00036 -0.00002 0.00038 -0.00009 -0.00009 0.00039 0.00009 -0.00016 -0.00015 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 0.00569 0.00123 0.00571 0.00137 -0.00310 -0.00264 -0.00042 -0.00151 0.00011 -0.00105 -0.00082 0.00036 -0.00044 -0.00280 -0.00064 -0.00055 -0.00055 -0.00020 -0.00039 0.00233 0.00058 0.00011 -0.00069 -0.00023 -0.00108 0.00131 -0.00229 -0.00031 0.00260 -0.00155 0.00155 0.00000 0.00046 -0.00081 0.00034 -0.00170 -0.00175 0.00345 -0.00298 0.00282 0.00015 -0.00033 -0.00031 0.00032 -0.00063 0.00049 0.00047 -0.00005 -0.00004 0.00007 0.00002 0.00001 0.00003 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00061 -0.00060 0.00000 0.00056 -0.00065 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00089 -0.00339 0.00263 -0.00208 -0.00231 -0.00141 0.00169 0.00039 -0.00065 0.00045 -0.00024 0.00098 0.00013 0.00067 -0.00047 -0.00019 -0.00020 -0.00028 -0.00138 0.00086 0.00179 -0.00035 -0.00144 -0.00073 -0.00134 0.00208 -0.00054 -0.00359 0.00413 0.00044 -0.00031 -0.00013 -0.00101 0.00009 0.00092 -0.00083 0.00080 0.00003 -0.00010 -0.00204 0.00213 -0.00049 -0.00051 0.00217 0.00096 -0.00111 -0.00109 0.00018 0.00012 -0.00027 -0.00008 -0.00010 -0.00011 0.00023 0.00001 -0.00006 -0.00005 0.00000 0.00001 0.00008 0.00004 0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00044 0.00010 -0.00017 -0.00022 0.00033 0.00006 -0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00480 -0.00216 0.00835 -0.00071 -0.00542 -0.00405 0.00126 -0.00112 -0.00054 -0.00060 -0.00106 0.00134 -0.00030 -0.00213 -0.00110 -0.00074 -0.00076 -0.00048 -0.00178 0.00320 0.00237 -0.00024 -0.00213 -0.00096 -0.00242 0.00338 -0.00283 -0.00390 0.00673 -0.00111 0.00125 -0.00013 -0.00055 -0.00072 0.00127 -0.00253 -0.00096 0.00349 -0.00307 0.00078 0.00229 -0.00082 -0.00082 0.00249 0.00033 -0.00062 -0.00062 0.00013 0.00008 -0.00020 -0.00005 -0.00009 -0.00008 0.00018 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00006 0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00016 -0.00050 -0.00017 0.00034 -0.00032 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 3.44876 2.67001 2.72864 2.69199 2.49896 2.69085 2.64475 2.66277 2.81198 2.66598 2.06263 2.67037 2.06559 2.67974 2.06566 2.08731 2.08733 2.07831 1.80803 1.84040 1.88045 2.23589 2.16685 1.90506 2.28723 2.09089 1.99083 2.03211 2.26024 1.99628 2.15066 2.13624 2.05669 2.11272 2.11377 2.06184 2.06254 2.15880 2.09686 2.10269 2.08364 1.93758 1.93760 1.90222 1.87419 1.90592 1.90583 0.00007 -3.14154 -0.00011 -3.14159 -0.00005 3.14155 0.00010 3.14156 -0.00002 3.14157 3.14159 -0.00001 -3.14157 0.00000 0.00001 3.14158 3.14158 0.00000 0.00000 -3.14158 -1.04082 1.04259 -3.14076 2.10091 -2.09887 0.00097 3.14158 0.00000 0.00001 -3.14157 0.00001 -3.14158 -3.14159 0.00001 -3.14159 0.00000 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002205 0.000452 0.008750 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.178684e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 11 11 11 9 4 6 5 6 5 7 8 11 9 12 10 13 10 14 15 16 17 1.8225 1.4141 1.4395 1.4249 1.3253 1.4261 1.3989 1.4097 1.4883 1.4111 1.0921 1.4124 1.0932 1.4192 1.0937 1.1049 1.105 1.1 -DE/DX = 0.0001|-DE/DX = -0.0014|-DE/DX = 0.0017|-DE/DX = -0.0006|-DE/DX = -0.0022|-DE/DX = -0.0015|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 4 5 2 2 5 3 3 4 2 2 3 4 4 9 5 5 10 1 1 7 8 8 9 6 6 6 15 15 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 6 5 7 7 4 8 8 3 11 11 9 12 12 10 13 13 7 10 10 9 14 14 15 16 17 16 17 17 103.6944 105.2641 107.6061 128.1206 124.2733 109.2069 131.1876 119.6055 114.2285 116.655 129.1165 114.4423 123.1523 122.4053 117.8713 121.0912 121.0376 118.2796 118.2298 123.4906 120.3171 120.4304 119.2525 111.0626 111.0635 108.8462 107.3641 109.2366 109.2313 -DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0013|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 6 6 4 4 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 12 12 5 5 13 13 1 1 7 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 5 7 3 11 4 8 2 11 3 8 3 8 9 12 9 12 10 13 10 13 15 16 17 15 16 17 1 10 1 10 9 14 9 14 8 14 8 -0.0034 -180.0013 0.0051 -179.9967 0.002 180.0021 -0.0045 179.9976 0.001 180.001 179.999 -0.001 -180.0018 -0.0016 0.0006 180.0008 180.001 0.0 0.001 -180.0 -59.644 59.7645 -179.9427 120.3539 -120.2377 0.0551 180.0005 -0.0003 0.0003 -180.0005 -0.0007 -180.0001 -179.9997 0.0009 -180.0004 -0.001 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.54469999999998 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-0.00007 -0.00031 0.08826 -0.63794 0.00262 -0.45970 0.02900 0.20037 -1.11027 -0.06649 0.92131 -1.15603 -0.00017 -0.19945 0.81770 -0.33138 -0.00001 0.54292 0.00049 1.03574 -0.56556 0.00049 0.45800 0.00009 0.52659 0.23427 0.48619 -0.02541 0.00056 0.24437 0.19356 0.00008 0.02262 0.27774 -0.00008 0.25355 -0.04208 -0.00748 0.79536 -0.50329 0.51487 -0.25314 -0.50853 0.00347 -0.03159 0.03974 0.02520 0.00020 -0.14280 -0.21585 -0.00039 0.04049 0.47683 -1.32989 -0.29478 -0.41981 -0.56796 0.14057 -0.69745 0.26706 -0.00371 -0.99161 -1.78509 -0.67201 -0.99081 0.26171 0.79541 -0.36900 -0.02075 -0.07443 0.10159 0.00000 0.00604 -0.00145 -0.06412 -0.08575 -0.00147 0.03002 0.00419 -0.12314 0.04040 -0.02596 -0.00179 -0.02518 0.00870 -0.01293 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22405 0.97435 1.00992 1.08782 0.92579 1.78569 1.80084 1.80243 0.22809 0.22703 0.22760 0.71330 0.90411 0.91673 0.57828 0.89217 0.96415 1.13231 0.85928 0.95787 0.87104 1.02232 1.21097 1.23265 0.13947 0.32824 0.44418 1.15977 0.83024 0.89243 0.74456 0.96496 1.09066 0.88330 0.01672 0.17171 0.28554 1.17426 0.81383 0.77380 0.25751 0.83750 0.90911 0.86647 -0.10891 0.01088 0.20174 1.17422 0.81393 0.76545 0.33781 0.89042 0.92721 0.84124 -0.05554 0.09939 0.22517 1.17444 0.81393 0.79676 0.27914 0.90241 0.81120 0.81732 -0.08899 0.10586 0.19523 1.17427 0.81409 0.74432 0.54412 0.89603 0.95645 0.80580 0.00321 0.18285 0.22290 1.17435 0.81407 0.75288 0.54498 0.90999 0.95563 0.76065 -0.01315 0.18126 0.22710 1.17435 0.81399 0.75182 0.60671 0.81615 0.94025 0.84465 -0.05999 -0.00232 0.25699 1.17434 0.81409 0.75177 0.50596 0.94199 0.90706 0.78403 0.11538 -0.03893 0.23449 1.17410 0.81434 0.72665 0.69623 0.87363 0.95851 0.94422 0.15945 0.22162 0.19982 0.51175 0.20886 0.51548 0.22320 0.51447 0.22929 0.50833 0.24255 0.50838 0.24243 0.50710 0.22787 -1.3615 -0.6158 0.0014 1.4943 -66.1463 -68.4100 -71.3779 6.7460 -0.0057 -0.0005 2.4985 0.2347 -2.7332 6.7460 -0.0057 -0.0005 -115.9071 21.9031 -0.0071 -6.4325 2.9519 0.0071 -27.9691 3.2134 -0.0038 0.0018 -2339.1601 -459.7414 -80.3319 110.1512 -0.0179 67.3991 0.0132 -0.0005 0.0014 -490.9931 -423.9114 -101.2876 0.0052 0.0064 22.3379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17ClON2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.309644 0.000000 6.010024 2.322560 0.000000 4.053032 1.414052 2.324026 0.000000 4.609859 2.291974 1.424918 1.426079 0.000000 6.286317 1.439515 1.325258 2.244004 2.186550 0.000000 2.783763 2.529544 3.668006 1.398871 2.497470 3.619602 0.000000 4.116475 3.623007 2.581295 2.450949 1.409671 3.574086 2.911086 0.000000 1.822465 3.728384 4.188964 2.362532 2.787854 4.539264 1.411092 2.456125 0.000000 2.789668 4.168618 3.799516 2.774476 2.417344 4.546929 2.493056 1.412390 1.419183 0.000000 7.693541 2.491908 2.541692 3.643468 3.655695 1.488323 4.957875 5.016113 5.986517 6.034236 0.000000 2.940186 2.875838 4.516414 2.195513 3.494986 4.198496 1.092059 4.003138 2.198961 3.486931 5.364678 0.000000 4.976371 4.476742 2.915741 3.451221 2.184937 4.128329 4.004308 1.093224 3.452918 2.186828 5.456918 5.096357 0.000000 2.890052 5.261963 4.736330 3.867484 3.418313 5.587399 3.465046 2.180770 2.174203 1.093685 7.068685 4.367779 2.530007 0.000000 7.993338 2.790095 3.255572 4.034228 4.235244 2.148968 5.246836 5.600859 6.359900 6.528773 1.104950 5.523498 6.100141 7.577380 0.000000 7.993839 2.790981 3.255026 4.034668 4.235053 2.148994 5.247471 5.600508 6.360234 6.528704 1.104968 5.524463 6.099495 7.577214 1.780625 0.000000 8.386795 3.408101 2.679805 4.358832 4.026314 2.117299 5.736582 5.261005 6.614022 6.442467 1.100048 6.268330 5.487667 7.410163 1.797765 1.797721 0.000000 3.0485470 0.5002483 0.4309027 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3141 LenP2D= 11128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.88D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -897.629316463809 -897.645849785081 -0.016533321272 -897.757291291210 -0.111441506129 -897.410802395317 0.346488895892 -897.780892279583 -0.370089884265 -897.815744553499 -0.034852273916 -897.815982222189 -0.000237668690 -897.816002786449 -0.000020564260 -897.816006380361 -0.000003593911 -897.815976763340 0.000029617021 -897.815976680794 0.000000082546 -897.815976820355 -0.000000139561 -897.815976919859 -0.000000099504 -897.815976929086 -0.000000009227 -897.815976929483 -0.000000000396 -897.815976929496 -0.000000000014 -897.815976929506 -0.000000000010 -897.815976930 17 8.953988285540e+02 -3.390908193526e+03 9.589305324000e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 2818572288 MDV= 2782244315 LenX= 2782244315 LenY= 2782226974 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35654784e-01 -2.42266482e-01 5.48206147e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.040875759 -0.016073773 0.000003931 0.001677941 -0.040836953 0.000062684 -0.025786169 0.015222966 0.000057274 0.037567109 -0.017863448 -0.000031062 0.031471751 0.026410146 -0.000023528 -0.049506999 0.018874523 -0.000037504 -0.001687496 -0.006506655 -0.000020199 0.001844002 0.003458482 0.000012113 -0.028700359 0.003806432 0.000002469 0.000315776 0.017264609 -0.000013350 -0.008531421 0.003057616 -0.000114892 0.002157627 -0.006129143 0.000003997 -0.001345302 0.005510378 -0.000004571 0.004742490 0.000700235 0.000008896 -0.002430535 -0.005558002 -0.004369945 -0.002445595 -0.005589609 0.004460557 -0.000218578 0.004252195 0.000003132 0.049506999 0.015485270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.830309599856 -897.830399319765 -0.000089719909 -897.830366323359 0.000032996407 -897.830429215309 -0.000062891950 -897.830432608709 -0.000003393400 -897.830432695580 -0.000000086870 -897.830432728676 -0.000000033097 -897.830432729893 -0.000000001217 -897.830432729948 -0.000000000055 -897.830432729966 -0.000000000017 -897.830432729962 0.000000000004 -897.830432730 11 8.944997202420e+02 -3.361107198535e+03 9.446705219791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 2818572288 MDV= 2782244315 LenX= 2782244315 LenY= 2782226974 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O 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 -100.710383 -18.844216 -14.019885 -10.010698 -9.984468 -9.981504 -9.955303 -9.939529 -9.932806 -9.931305 -9.921815 -9.189397 -7.015253 -7.001373 -7.001035 -1.041212 -0.866920 -0.820969 -0.772178 -0.718180 -0.703160 -0.656267 -0.583653 -0.568011 -0.541274 -0.483145 -0.468399 -0.439324 -0.437656 -0.419950 -0.395149 -0.384825 -0.379369 -0.374862 -0.355159 -0.345471 -0.329464 -0.311331 -0.281470 -0.276452 -0.248554 -0.239304 -0.220405 -0.076192 -0.050270 -0.025735 -0.020212 0.061143 0.081116 0.089618 0.104392 0.124122 0.127370 0.133710 0.140322 0.154803 0.165527 0.167953 0.196372 0.214800 0.227748 0.237640 0.248183 0.255891 0.287597 0.304512 0.313071 0.317773 0.320122 0.323215 0.343685 0.355466 0.362171 0.372725 0.375964 0.396384 0.396531 0.404128 0.413578 0.434152 0.443800 0.479296 0.479800 0.494384 0.529374 0.578770 0.602598 0.605588 0.615832 0.624701 0.646207 0.673943 0.676932 0.731110 0.747298 0.781725 0.791812 0.858636 0.860878 0.884268 0.901567 0.937245 0.983350 0.990924 1.043804 1.063476 1.092869 1.095509 1.167768 1.183492 1.258159 1.272214 1.395335 1.428486 1.716538 5.867593 5.901359 5.902490 8.801010 22.277336 22.411096 22.491905 22.546751 22.601416 22.610629 22.658541 22.748271 31.519788 41.500468 217.703160 137.016887 29.115512 22.046292 15.955941 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0.20050 0.14680 -0.45688 0.00117 0.05112 -0.02322 -0.14204 -0.00022 -0.19541 -0.00030 -0.01050 0.50153 0.82872 -1.06776 -0.04479 -0.56853 0.18302 -0.65550 0.17662 0.00001 -0.92330 -1.46728 -1.48526 0.29420 -0.51015 0.69964 0.38320 -0.04192 -0.09754 0.05987 0.00000 0.00673 -0.00743 -0.05677 -0.07765 -0.00421 0.02490 0.00267 -0.09822 -0.07672 -0.02117 -0.00091 -0.02539 0.00499 -0.01132 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97462 1.01033 1.08861 0.93053 1.78428 1.80067 1.80255 0.22871 0.22740 0.22788 0.68870 0.89754 0.91480 0.61053 0.91754 0.98113 1.13245 0.85918 0.96144 0.90309 0.98892 1.18074 1.23426 0.18050 0.35158 0.46037 1.15985 0.83021 0.89443 0.76850 0.94189 1.08370 0.87636 0.03898 0.18294 0.29475 1.17438 0.81390 0.77116 0.30937 0.82198 0.89145 0.84692 -0.10292 -0.00637 0.20876 1.17433 0.81400 0.76289 0.38148 0.86592 0.90946 0.83140 -0.04769 0.06023 0.23254 1.17460 0.81395 0.79886 0.31433 0.88436 0.78580 0.80029 -0.08898 0.08758 0.20297 1.17430 0.81411 0.74565 0.55714 0.88599 0.95484 0.80212 0.01692 0.17022 0.22630 1.17438 0.81409 0.75293 0.55347 0.90310 0.95174 0.75948 -0.00211 0.17294 0.22920 1.17450 0.81400 0.75037 0.63864 0.77194 0.92381 0.83246 -0.04344 -0.03952 0.25622 1.17438 0.81413 0.75244 0.52067 0.93748 0.89781 0.78115 0.11275 -0.02671 0.23733 1.17414 0.81436 0.72547 0.71520 0.85800 0.95630 0.94151 0.15314 0.21516 0.20486 0.50637 0.21330 0.51086 0.22850 0.51062 0.23144 0.50336 0.24672 0.50335 0.24672 0.50403 0.23464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N C C C C C C C C H H H H H H -0.053665 -0.252524 -0.071604 0.271366 0.015452 0.226236 -0.347581 -0.309208 -0.078974 -0.201421 -0.758160 0.280330 0.260632 0.257935 0.249922 0.249927 0.261335 0.00000 -6.98083086e-01 -1.12447570e-01 1.68372126e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7744 -0.2858 0.0004 1.7972 -66.0502 -68.2470 -72.0658 6.8570 -0.0018 -0.0011 2.7374 0.5407 -3.2781 6.8570 -0.0018 -0.0011 -133.7416 23.9186 -0.0193 -7.5926 4.1245 0.0016 -29.8447 3.6417 -0.0123 0.0017 -2462.0759 -469.5601 -81.6673 122.6811 0.1224 67.9054 0.0020 0.1443 -0.0063 -512.1550 -448.4465 -104.0589 -0.0143 0.0635 23.1857 0 -897.8304327 3.526E-9 9.611E-4 2.0352185,0.4019695,-2.4371881,5.0979941,-0.0013433,-0.0007852 C01 [X(C8H6Cl1N1O1)] -0.6980831 -0.1124476 0.0001684 @ 0.000047987 -0.000114164 0.000000391 0.002414828 -0.000846203 0.000008030 0.000646583 -0.002663467 0.000005676 -0.002485937 0.001076968 -0.000003009 0.000450701 -0.001288422 0.000000471 -0.001368170 0.004139551 -0.000010662 0.000759340 -0.000457924 -0.000000474 -0.000677729 0.000361532 -0.000001947 -0.000731539 0.000690977 -0.000000882 0.001111427 -0.000626596 0.000001365 0.000289088 -0.000557212 0.000005926 -0.000021422 0.000272653 0.000000121 -0.000076420 -0.000111567 0.000000330 -0.000336567 -0.000010669 -0.000000133 0.000057337 0.000202802 0.000114111 0.000059778 0.000203873 -0.000119436 -0.000139283 -0.000272131 0.000000123 161.54469999999998 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17ClON2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000114302 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.54469999999998 0 1 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17ClON2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23197.inp" -scrdir="/scratch/" chk=000114302-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 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 (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| 0.004137 0.000961 0.017213 0.004871 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.996964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.1065186484 130 300 130 43 43 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17ClON2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.309643 0.000000 6.010024 2.322560 0.000000 4.053032 1.414051 2.324026 0.000000 4.609859 2.291973 1.424917 1.426079 0.000000 6.286317 1.439515 1.325258 2.244004 2.186550 0.000000 2.783763 2.529543 3.668006 1.398871 2.497470 3.619603 0.000000 4.116475 3.623007 2.581295 2.450950 1.409672 3.574087 2.911086 0.000000 1.822465 3.728383 4.188964 2.362532 2.787853 4.539264 1.411091 2.456124 0.000000 2.789668 4.168618 3.799516 2.774477 2.417345 4.546930 2.493056 1.412390 1.419183 0.000000 7.693542 2.491908 2.541693 3.643468 3.655695 1.488323 4.957876 5.016113 5.986517 6.034236 0.000000 2.940186 2.875838 4.516413 2.195512 3.494985 4.198496 1.092059 4.003137 2.198960 3.486930 5.364678 0.000000 4.976371 4.476742 2.915741 3.451222 2.184937 4.128329 4.004308 1.093224 3.452918 2.186828 5.456919 5.096357 0.000000 2.890051 5.261962 4.736331 3.867484 3.418313 5.587399 3.465046 2.180770 2.174203 1.093684 7.068686 4.367779 2.530007 0.000000 7.993339 2.790096 3.255572 4.034228 4.235244 2.148968 5.246836 5.600859 6.359900 6.528773 1.104950 5.523498 6.100141 7.577381 0.000000 7.993839 2.790981 3.255026 4.034667 4.235052 2.148993 5.247471 5.600508 6.360233 6.528704 1.104968 5.524462 6.099495 7.577214 1.780626 0.000000 8.386795 3.408101 2.679805 4.358832 4.026313 2.117298 5.736582 5.261005 6.614021 6.442468 1.100048 6.268329 5.487667 7.410163 1.797765 1.797721 0.000000 C8H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 AuxInfo=1/0/N:11,10,8,7,6,9,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:17ClON2C3C3C3C3C3C3C3CHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s7;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 3.0485470 0.5002483 0.4309027 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= 3403 NPrTT= 17268 LenC2= 3141 LenP2D= 11128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.88D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -897.659392580360 -897.661890422157 -0.002497841797 -897.768227188450 -0.106336766293 -897.452009066815 0.316218121635 -897.800415438015 -0.348406371200 -897.829918167317 -0.029502729302 -897.830415847034 -0.000497679717 -897.830448641217 -0.000032794183 -897.830452513167 -0.000003871950 -897.830444520587 0.000007992579 -897.830444381331 0.000000139256 -897.830444549086 -0.000000167755 -897.830444664071 -0.000000114985 -897.830444684680 -0.000000020608 -897.830444685139 -0.000000000459 -897.830444685172 -0.000000000033 -897.830444685175 -0.000000000003 -897.830444685190 -0.000000000015 -897.830444685 18 8.944996883311e+02 -3.361107219711e+03 9.446705680468e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.93D-15 1.85D-09 XBig12= 3.54D+02 1.37D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.93D-15 1.85D-09 XBig12= 8.51D+01 1.66D+00. 51 vectors produced by pass 2 Test12= 6.93D-15 1.85D-09 XBig12= 6.75D-01 1.55D-01. 51 vectors produced by pass 3 Test12= 6.93D-15 1.85D-09 XBig12= 7.98D-04 5.82D-03. 43 vectors produced by pass 4 Test12= 6.93D-15 1.85D-09 XBig12= 2.03D-07 6.16D-05. 11 vectors produced by pass 5 Test12= 6.93D-15 1.85D-09 XBig12= 2.00D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.85D-09 XBig12= 1.70D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.364 3.175 98.230 -0.019 -0.002 45.137 304.499 8.734 221.217 -0.037 -0.007 67.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.500S 2017-08-29T08:23:00.000+02:00 -100.71038 -18.84422 -14.01989 -10.01070 -9.98447 -9.98151 -9.95530 -9.93953 -9.93281 -9.93131 -9.92182 -9.18939 -7.01525 -7.00137 -7.00103 -1.04121 -0.86692 -0.82097 -0.77218 -0.71818 -0.70316 -0.65627 -0.58365 -0.56801 -0.54127 -0.48315 -0.46840 -0.43932 -0.43766 -0.41995 -0.39515 -0.38483 -0.37937 -0.37486 -0.35516 -0.34547 -0.32946 -0.31133 -0.28147 -0.27645 -0.24855 -0.23930 -0.22040 -0.07619 -0.05027 -0.02574 -0.02021 0.06115 0.08111 0.08962 0.10439 0.12412 0.12737 0.13372 0.14032 0.15481 0.16553 0.16796 0.19638 0.21480 0.22775 0.23763 0.24819 0.25585 0.28760 0.30453 0.31306 0.31779 0.32011 0.32322 0.34365 0.35548 0.36218 0.37273 0.37597 0.39638 0.39654 0.40414 0.41355 0.43412 0.44380 0.47931 0.47979 0.49440 0.52939 0.57878 0.60260 0.60558 0.61583 0.62470 0.64623 0.67396 0.67693 0.73111 0.74730 0.78176 0.79181 0.85864 0.86087 0.88426 0.90156 0.93725 0.98335 0.99093 1.04380 1.06348 1.09289 1.09552 1.16777 1.18349 1.25816 1.27221 1.39534 1.42851 1.71654 5.86758 5.90136 5.90249 8.80101 22.27733 22.41110 22.49190 22.54675 22.60142 22.61063 22.65854 22.74827 31.51979 41.50047 217.70316 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N C C C C C C C C H H H H H H -0.053658 -0.252533 -0.071639 0.271346 0.015491 0.226235 -0.347561 -0.309225 -0.078968 -0.201424 -0.758155 0.280326 0.260644 0.257936 0.249924 0.249930 0.261331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N C C C C C C C C -0.053658 -0.252533 -0.071639 0.271346 0.015491 0.226235 -0.067234 -0.048581 -0.078968 0.056513 0.003030 0.00000 -6.91795834e-01 -1.46163231e-01 1.68272601e-04 1.68363670e+02 3.17466318e+00 9.82296813e+01 -1.93885184e-02 -2.32901184e-03 4.51372190e+01 -0.0035 -0.0026 -0.0012 3.4805 8.4732 21.4057 90.9466 105.9146 180.8065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.9441 105.8929 180.8055 187.1644 271.4805 295.8347 341.7132 345.3005 426.1991 470.1844 536.4523 590.2482 627.7629 667.5765 676.0341 745.7692 810.5214 822.7541 832.1640 863.6381 878.1703 953.0138 1002.3381 1040.9281 1048.2520 1100.5636 1136.4123 1195.8141 1223.8909 1260.0734 1375.7050 1399.5544 1425.7515 1439.3181 1453.9511 1458.6615 1551.8883 1605.6379 1617.7302 2997.3296 3076.0393 3132.5597 3164.2864 3183.2792 3189.3734 5.4590 1.0518 4.6565 5.5247 5.9340 4.0158 11.9977 5.8909 2.9306 4.4474 5.6434 4.5680 5.1184 5.7570 8.4945 4.3807 5.6450 1.4647 6.9618 1.4045 7.8681 1.3365 2.0818 1.9036 1.4924 3.1746 1.8585 3.2342 2.5596 1.7622 4.3239 1.2484 4.6014 3.0035 1.0439 1.1250 7.2052 9.0210 8.3085 1.0381 1.0975 1.0986 1.0888 1.0975 1.0946 0.0266 0.0069 0.0897 0.1140 0.2577 0.2071 0.8254 0.4138 0.3136 0.5793 0.9569 0.9377 1.1884 1.5116 2.2873 1.4355 2.1850 0.5842 2.8405 0.6172 3.5750 0.7152 1.2323 1.2153 0.9662 2.2655 1.4141 2.7249 2.2589 1.6485 4.8215 1.4407 5.5109 3.6661 1.3002 1.4103 10.2240 13.7025 12.8110 5.4950 6.1186 6.3519 6.4235 6.5522 6.5603 0.5289 0.4799 4.7226 0.6680 0.0035 5.0013 3.9516 1.4772 9.6540 2.0404 5.9016 7.6651 0.1319 3.8758 13.0338 0.4174 56.0389 48.9861 9.8762 29.5829 65.6524 0.6767 3.6039 26.1345 5.2594 1.7149 16.1894 32.8633 22.3253 13.6149 12.8389 19.3585 24.1445 68.6802 19.0660 16.6256 60.3538 18.6562 33.9556 10.2227 8.6159 3.9136 0.7291 2.7428 0.8946 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.32 0.00 0.00 -0.29 0.00 0.00 0.03 0.00 0.00 0.06 -0.21 0.06 0.33 0.21 -0.06 0.33 0.00 0.00 0.53 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.12 0.48 -0.33 0.12 -0.48 -0.33 0.00 0.00 0.52 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.29 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 -0.41 0.28 -0.10 -0.21 -0.29 0.10 -0.21 0.00 0.00 -0.50 0.11 0.20 0.00 -0.11 -0.08 0.00 0.06 -0.04 0.00 -0.03 -0.15 0.00 0.03 -0.14 0.00 -0.04 0.01 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 -0.01 -0.12 0.00 -0.01 -0.13 0.00 -0.13 0.30 0.00 0.02 -0.15 0.00 -0.02 -0.14 0.00 -0.01 -0.13 0.00 -0.29 0.36 0.00 -0.29 0.36 0.00 0.10 0.46 0.00 0.00 0.00 0.04 0.00 0.00 0.38 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.34 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 -0.47 0.00 0.00 0.20 0.00 0.00 0.45 0.17 0.04 -0.16 -0.17 -0.04 -0.16 0.00 0.00 -0.19 0.09 0.08 0.00 -0.08 0.13 0.00 -0.05 0.13 0.00 -0.06 0.06 0.00 -0.02 0.07 0.00 -0.06 0.13 0.00 -0.11 -0.09 0.00 0.08 -0.04 0.00 -0.02 -0.18 0.00 0.03 -0.18 0.00 0.04 -0.21 0.00 -0.26 -0.13 0.00 0.22 -0.01 0.00 0.08 -0.24 0.00 0.26 -0.30 0.00 0.25 -0.30 0.00 -0.27 -0.44 0.00 0.41 -0.18 0.00 -0.10 -0.01 0.00 -0.26 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