Gaussian 09 GINC-KIMIK2078 CBGUSER 000299245 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 213.5977999999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,1,6,4,5,3,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:17ClS1OO1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;s6;s3;s7;s7;s8s9;s8s10;s1s2s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9254.inp" -scrdir="/scratch/" chk=000299245.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 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 1 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 8 13 6 6 7 9 10 11 12 11 14 12 15 16 17 1.7225 1.5994 1.416 1.3499 1.2189 1.2189 1.4819 1.4056 1.4056 1.3985 1.3985 1.3945 1.0976 1.3945 1.0976 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 6 6 9 3 3 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 7 7 9 10 10 11 12 12 11 14 14 12 15 15 9 16 16 10 17 17 2 3 3 121.6576 125.2408 117.3796 117.3796 119.0924 119.0924 121.8152 117.983 117.9771 123.7936 119.3123 119.8073 120.8804 119.3123 119.8071 120.8806 117.8829 120.675 121.4391 117.8829 120.6742 121.4398 127.5793 116.0508 116.3698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 13 8 8 4 4 5 5 6 6 10 10 6 6 9 9 3 3 12 12 3 3 11 11 7 7 14 14 7 7 15 15 2 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 8 8 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 1 11 12 1 2 9 10 9 10 11 14 11 14 12 15 12 15 9 16 9 16 10 17 10 17 8 16 8 16 8 17 8 17 -179.9812 92.7013 -92.7814 -0.0067 -179.9901 -0.0665 179.9829 179.9782 0.0277 179.8275 -0.1216 -0.2233 179.8275 -179.8269 0.1225 0.224 -179.8266 173.9223 -5.451 -0.2502 -179.6235 -173.922 5.4506 0.2508 179.6235 0.2261 179.5944 -179.8253 -0.457 -0.2274 -179.595 179.8238 0.4562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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= 4465 NPrTT= 22438 LenC2= 3907 LenP2D= 13190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.40D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00609 0.01480 0.01615 0.02029 0.02079 0.02081 0.02090 0.02118 0.02131 0.02137 0.02142 0.02355 0.02830 0.09670 0.10001 0.15775 0.16000 0.16000 0.16014 0.21165 0.21999 0.23001 0.24316 0.24872 0.25000 0.25000 0.25134 0.26473 0.30006 0.33865 0.33946 0.34672 0.34673 0.35602 0.41107 0.41999 0.43267 0.45065 0.46003 0.46026 0.47014 0.47514 0.53490 0.72435 0.95863 RFO step: Lambda=-3.32072466D-06. 1 2 3 0.00151273 0.00000168 0.00000000 0.00000127 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.53904 3.11383 2.71544 2.60361 2.43921 2.43921 2.80876 2.66918 2.66918 2.66216 2.66215 2.66086 2.06490 2.66087 2.06490 2.06612 2.06612 2.17649 2.16978 2.05670 2.05670 2.07263 2.07263 2.13792 2.06703 2.06691 2.14441 2.07188 2.08694 2.12437 2.07188 2.08694 2.12436 2.07008 2.09632 2.11679 2.07008 2.09629 2.11681 2.15300 1.96749 2.16269 3.14152 1.62081 -1.62315 0.00039 -3.14126 -0.00194 -3.13845 3.13847 0.00195 -3.13973 -0.00104 -0.00342 3.13528 3.13974 0.00103 0.00342 -3.13528 3.05182 -0.08707 0.01742 -3.12147 -3.05182 0.08707 -0.01742 3.12147 -0.00669 3.13217 3.13787 -0.00646 0.00668 -3.13218 -3.13786 0.00647 0.00028 0.00010 -0.00008 -0.00061 -0.00073 -0.00073 0.00030 -0.00012 -0.00012 -0.00005 -0.00005 0.00006 0.00001 0.00006 0.00001 -0.00003 -0.00003 0.00032 0.00021 -0.00010 -0.00010 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00013 0.00002 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00058 0.00007 0.00020 -0.00076 -0.00087 -0.00087 0.00066 -0.00002 -0.00002 0.00007 0.00007 -0.00013 0.00016 -0.00012 0.00016 -0.00001 -0.00001 0.00249 0.00119 -0.00059 -0.00059 0.00017 0.00017 -0.00035 -0.00010 -0.00010 0.00006 0.00030 0.00005 -0.00035 0.00030 0.00005 -0.00035 -0.00016 0.00031 -0.00015 -0.00016 0.00031 -0.00015 -0.00059 0.00040 0.00019 0.00004 0.00072 -0.00081 0.00001 0.00004 -0.00056 -0.00025 0.00021 0.00052 0.00014 0.00033 -0.00018 0.00001 -0.00014 -0.00033 0.00018 0.00000 -0.00102 -0.00144 0.00059 0.00017 0.00103 0.00144 -0.00058 -0.00017 -0.00019 0.00023 -0.00039 0.00003 0.00019 -0.00023 0.00038 -0.00004 0.00240 -0.00005 -0.00039 -0.00193 -0.00054 -0.00054 0.00070 -0.00026 -0.00026 -0.00020 -0.00020 0.00024 -0.00006 0.00024 -0.00006 -0.00010 -0.00010 0.00018 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00003 0.00010 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00001 0.00006 -0.00049 -0.00104 0.00153 -0.00009 -0.00107 0.00077 0.00008 0.00000 0.00024 -0.00046 0.00044 -0.00026 -0.00040 -0.00032 0.00032 0.00040 0.00040 0.00033 -0.00032 -0.00040 0.00046 0.00080 -0.00146 -0.00111 -0.00046 -0.00080 0.00146 0.00112 0.00055 0.00019 0.00047 0.00011 -0.00054 -0.00020 -0.00047 -0.00012 0.00297 0.00002 -0.00019 -0.00269 -0.00141 -0.00141 0.00135 -0.00028 -0.00028 -0.00013 -0.00013 0.00011 0.00009 0.00011 0.00009 -0.00011 -0.00011 0.00266 0.00125 -0.00062 -0.00062 0.00016 0.00016 -0.00032 -0.00006 -0.00008 0.00016 0.00032 0.00009 -0.00041 0.00032 0.00009 -0.00041 -0.00024 0.00033 -0.00009 -0.00024 0.00032 -0.00008 -0.00108 -0.00064 0.00172 -0.00005 -0.00035 -0.00004 0.00009 0.00004 -0.00033 -0.00071 0.00065 0.00027 -0.00026 0.00001 0.00014 0.00041 0.00026 0.00000 -0.00014 -0.00040 -0.00057 -0.00063 -0.00088 -0.00094 0.00057 0.00064 0.00088 0.00095 0.00035 0.00042 0.00008 0.00015 -0.00035 -0.00042 -0.00009 -0.00016 3.54202 3.11385 2.71525 2.60092 2.43780 2.43780 2.81011 2.66890 2.66890 2.66203 2.66202 2.66097 2.06499 2.66098 2.06499 2.06601 2.06600 2.17915 2.17102 2.05608 2.05608 2.07279 2.07278 2.13760 2.06698 2.06684 2.14458 2.07220 2.08702 2.12396 2.07220 2.08703 2.12396 2.06984 2.09665 2.11670 2.06984 2.09661 2.11673 2.15192 1.96685 2.16441 3.14147 1.62045 -1.62320 0.00048 -3.14122 -0.00226 -3.13916 3.13912 0.00222 -3.13999 -0.00103 -0.00327 3.13569 3.14000 0.00103 0.00328 -3.13569 3.05125 -0.08771 0.01655 -3.12241 -3.05125 0.08771 -0.01654 3.12242 -0.00634 3.13259 3.13795 -0.00632 0.00633 -3.13260 -3.13795 0.00631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000726 0.000157 0.006422 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.392034e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 8 13 6 6 7 9 10 11 12 11 14 12 15 16 17 1.8728 1.6478 1.4369 1.3778 1.2908 1.2908 1.4863 1.4125 1.4125 1.4088 1.4087 1.4081 1.0927 1.4081 1.0927 1.0933 1.0933 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 5 6 6 9 3 3 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 7 7 9 10 10 11 12 12 11 14 14 12 15 15 9 16 16 10 17 17 2 3 3 124.7035 124.3191 117.8405 117.8403 118.7531 118.7527 122.4935 118.4322 118.4253 122.8659 118.7099 119.5726 121.7172 118.7097 119.573 121.7171 118.6066 120.1103 121.2829 118.6068 120.1087 121.2843 123.358 112.729 123.913 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 13 13 8 8 4 4 5 5 6 6 10 10 6 6 9 9 3 3 12 12 3 3 11 11 7 7 14 14 7 7 15 2 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 13 8 8 13 13 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 1 11 12 1 2 9 10 9 10 11 14 11 14 12 15 12 15 9 16 9 16 10 17 10 17 8 16 8 16 8 17 8 179.996 92.8655 -92.9997 0.0226 -179.9811 -0.1109 -179.8199 179.821 0.112 -179.8933 -0.0594 -0.1958 179.6381 179.8936 0.059 0.1961 -179.6385 174.8562 -4.9889 0.9982 -178.8469 -174.8563 4.9887 -0.9979 178.8471 -0.3833 179.46 179.7865 -0.3702 0.3827 -179.4605 -179.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.5977999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,1,6,4,5,3,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:17ClS1OO1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;s6;s3;s7;s7;s8s9;s8s10;s1s2s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.980783 0.000000 2.613691 2.509596 0.000000 6.780755 8.665082 6.284518 0.000000 6.781648 8.665327 6.284477 2.164752 0.000000 6.177495 8.038589 5.630145 1.218921 1.218920 0.000000 4.857817 6.562887 4.148783 2.311506 2.311507 1.481869 0.000000 2.869995 3.849636 1.416002 4.900183 4.900183 4.218587 2.736718 0.000000 4.457388 6.010100 3.676957 2.729754 3.573412 2.489396 1.405584 2.392621 0.000000 4.458464 6.010408 3.676904 3.573413 2.729755 2.489396 1.405586 2.392618 2.456503 0.000000 3.475043 4.665789 2.412291 4.123150 4.726656 3.767502 2.416536 1.398489 1.394537 2.829390 0.000000 3.476421 4.666188 2.412215 4.726655 4.123150 3.767501 2.416537 1.398488 2.829392 1.394535 2.467215 0.000000 1.722473 1.599371 1.349891 7.146154 7.146463 6.508930 5.047717 2.415302 4.547437 4.547812 3.272815 3.273337 0.000000 5.229430 6.801877 4.578247 2.416534 3.902109 2.693576 2.171233 3.400950 1.097623 3.443355 2.172727 3.926717 5.389041 0.000000 5.231059 6.802363 4.578176 3.902106 2.416529 2.693572 2.171232 3.400949 3.443354 1.097624 3.926717 2.172728 5.389606 4.336209 0.000000 3.637270 4.498300 2.640111 4.809824 5.702232 4.659834 3.418085 2.168784 2.173236 3.920244 1.091220 3.447107 3.310510 2.527096 5.017706 0.000000 3.639575 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0.13377 -0.00542 -0.10673 -0.44422 0.00497 0.60165 -0.09493 0.57253 0.43459 0.99462 1.24300 0.29128 0.27706 -0.27324 -1.31084 0.57892 0.68345 -1.27954 0.67083 0.97968 0.08629 -0.23857 1.15875 -0.76207 -0.60386 0.96366 -0.38381 1.02136 -0.68672 0.12866 0.55030 0.97765 -0.18550 -0.38081 0.09606 0.22734 1.56513 0.17230 -1.31586 -2.31728 -0.30090 -0.14590 -0.35436 -1.25518 0.66267 0.92856 0.07688 0.06296 0.45998 1.04073 0.47371 0.07005 0.07788 0.12907 1.16999 0.28166 0.80197 1.11917 2.63366 -0.70125 1.71540 -1.96443 -2.13320 -0.63213 2.71318 -0.50729 -0.20134 -0.42824 0.00570 -0.01811 -0.02125 -0.12272 -0.00959 -0.14584 0.01702 -0.00527 -0.09177 0.01863 -0.10211 0.12651 -0.00772 -0.02951 -0.08151 -0.07558 -0.01206 -0.03715 -0.05379 0.00231 -0.00352 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22398 0.97481 1.00993 1.10246 0.89165 1.80216 1.80080 1.78505 0.22649 0.22729 0.22793 0.92555 0.90018 0.70637 0.86572 0.92190 0.53947 0.74104 1.22735 0.97734 1.00928 1.07606 0.86547 1.79453 1.79515 1.80788 0.21226 0.21220 0.20922 0.64073 0.64480 0.82459 0.29781 0.64781 0.78538 1.13230 0.85932 0.94922 0.87685 1.00203 1.28638 1.17187 0.10274 0.43146 0.32841 1.13260 0.85892 0.98298 0.90691 1.28245 1.01862 1.04772 0.37484 0.22035 0.35153 1.13260 0.85892 0.98298 0.90691 1.28229 1.01879 1.04771 0.37474 0.22045 0.35153 1.15949 0.83052 0.90145 0.55626 1.03142 0.96856 0.98585 0.19277 0.04372 0.29075 1.17437 0.81399 0.76951 0.36067 0.78561 0.95639 0.84357 -0.03222 -0.24592 0.21948 1.17445 0.81393 0.77749 0.33937 0.74544 0.97329 0.82082 -0.07669 -0.10906 0.18702 1.17437 0.81406 0.75669 0.55406 0.92948 0.94875 0.74228 0.08715 0.11125 0.20582 1.17437 0.81406 0.75669 0.55405 0.92950 0.94872 0.74228 0.08718 0.11121 0.20583 1.17434 0.81407 0.75368 0.54145 0.92653 0.93584 0.77420 0.04014 0.11662 0.22413 1.17434 0.81407 0.75368 0.54148 0.92651 0.93586 0.77419 0.04018 0.11669 0.22408 1.17454 0.81401 0.81321 0.54139 0.92866 0.80791 0.81888 0.14219 0.26793 0.17935 0.50391 0.20435 0.50391 0.20435 0.50943 0.21773 0.50943 0.21773 0.9328 -0.0001 0.0470 0.9340 -119.7888 -80.4357 -89.5212 0.0064 3.2477 -0.0075 -23.2069 16.1462 7.0607 0.0064 3.2477 -0.0075 -145.2530 -0.0564 -18.0637 -42.3139 -0.0166 -13.3482 -65.0950 -0.0035 -12.1126 -0.0100 -5194.6820 -367.2271 -370.6398 0.0110 -40.8610 -0.0094 -0.1409 -54.0729 -0.0912 -845.4196 -825.5623 -137.9075 -0.0871 -20.5984 0.0055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5977999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,1,6,4,5,3,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:17ClS1OO1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;s6;s3;s7;s7;s8s9;s8s10;s1s2s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.100988 0.000000 2.720193 2.673327 0.000000 6.893032 8.905480 6.386345 0.000000 6.893822 8.905858 6.386305 2.282737 0.000000 6.245636 8.232011 5.680817 1.290773 1.290773 0.000000 4.934322 6.754232 4.194876 2.380592 2.380590 1.486332 0.000000 2.970084 4.025031 1.436950 4.982722 4.982715 4.247428 2.761097 0.000000 4.545455 6.205008 3.727361 2.770286 3.650746 2.494802 1.412472 2.422133 0.000000 4.546781 6.205616 3.727303 3.650740 2.770272 2.494793 1.412468 2.422134 2.476623 0.000000 3.573655 4.848911 2.444800 4.177755 4.806477 3.781954 2.426627 1.408756 1.408066 2.847992 0.000000 3.575330 4.849681 2.444705 4.806477 4.177745 3.781950 2.426625 1.408749 2.847989 1.408070 2.474497 0.000000 1.872781 1.647767 1.377771 7.308433 7.308795 6.621814 5.155437 2.493468 4.657463 4.658100 3.364842 3.365714 0.000000 5.310182 6.994166 4.628399 2.423172 3.971247 2.689951 2.170825 3.428207 1.092696 3.454535 2.189610 3.940177 5.497943 0.000000 5.312162 6.995104 4.628314 3.971240 2.423157 2.689944 2.170825 3.428205 3.454537 1.092696 3.940180 2.189612 5.498882 4.336483 0.000000 3.734051 4.667133 2.662162 4.855557 5.786943 4.676808 3.430473 2.173794 2.185603 3.940954 1.093343 3.455488 3.385464 2.550272 5.033309 0.000000 3.736843 4.668508 2.661984 5.786951 4.855564 4.676817 3.430480 2.173770 3.940949 2.185621 3.455477 1.093342 3.386959 5.033305 2.550296 4.342282 0.000000 1.8418184 0.2475253 0.2467988 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= 147 147 147 147 147 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 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 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= 4465 NPrTT= 22438 LenC2= 3884 LenP2D= 13067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.79D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1406.42146802952 -1406.52042594805 -0.098957918533 -1406.65111545161 -0.130689503566 -1406.57636028360 0.074755168010 -1406.71428521504 -0.137924931435 -1406.72241621486 -0.008130999819 -1406.72346914196 -0.001052927107 -1406.72366441164 -0.000195269678 -1406.72367385450 -0.000009442854 -1406.72374067273 -0.000066818236 -1406.72372461054 0.000016062189 -1406.72374076105 -0.000016150511 -1406.72374155233 -0.000000791281 -1406.72374177022 -0.000000217887 -1406.72374178306 -0.000000012834 -1406.72374178477 -0.000000001714 -1406.72374178481 -0.000000000043 -1406.72374178484 -0.000000000029 -1406.72374178 18 1.403148332085e+03 -5.169750261673e+03 1.436161013527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 402653184 MDV= 331333525 LenX= 331333525 LenY= 331309368 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66995193e-01 -3.13896066e-05 1.84875079e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 -0.014131962 0.000048079 0.047433470 0.058241911 -0.000013687 -0.005773855 -0.026492334 -0.000029630 -0.014851477 -0.042683243 0.086903292 0.006122686 -0.042720148 -0.086883704 0.006142737 0.069076725 -0.000016071 -0.010120750 0.011611883 -0.000004438 -0.001761021 -0.000292229 -0.000010684 -0.005092119 -0.012069945 0.010559499 0.002703824 -0.012082043 -0.010551984 0.002712127 0.002451641 0.002501449 -0.001422317 0.002452649 -0.002503280 -0.001420345 0.003571985 -0.000000978 -0.023159432 0.000366413 -0.003174291 -0.000047901 0.000368149 0.003174716 -0.000051275 0.001165203 0.000664010 -0.000707964 0.001165347 -0.000662298 -0.000706389 0.086903292 0.024966822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1406.74956058692 -1406.74959432657 -0.000033739650 -1406.74959350090 0.000000825673 -1406.74964709640 -0.000053595498 -1406.74964698049 0.000000115901 -1406.74964733273 -0.000000352231 -1406.74964749347 -0.000000160745 -1406.74964753698 -0.000000043514 -1406.74964754006 -0.000000003080 -1406.74964754126 -0.000000001192 -1406.74964754143 -0.000000000176 -1406.74964754149 -0.000000000057 -1406.74964754146 0.000000000026 -1406.74964754 13 1.402052228284e+03 -5.123244290761e+03 1.413722892302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 402653184 MDV= 331333525 LenX= 331333525 LenY= 331309368 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-1.00465 0.40484 1.10700 0.90697 -0.27502 -0.07380 -0.30966 0.67619 1.65710 0.51634 0.78076 0.95983 0.03768 -0.01570 1.29211 -0.61249 0.81484 0.53331 -0.44013 1.07690 -0.50172 -0.42094 -0.04163 -0.20388 1.17486 0.42880 0.18746 -1.08162 1.18610 -1.40154 -0.05415 -2.23397 -0.01786 -0.19341 -0.17914 -1.38563 0.76388 0.74479 -0.01440 -0.01130 0.45499 0.70978 0.56547 0.22490 0.20854 0.06378 -1.27304 -0.50009 -0.49786 2.37108 -1.55905 0.53355 1.74920 -1.95863 -2.09659 -0.69008 2.64023 -0.52723 -0.29138 -0.45114 0.00888 -0.02595 -0.02598 -0.10619 0.00274 -0.12747 -0.01755 0.01098 -0.08942 0.01076 -0.09448 0.12418 -0.01128 -0.02277 -0.07811 -0.07628 -0.01623 -0.04216 -0.05404 -0.00490 -0.00051 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74388 1.22395 0.97506 1.01073 1.09767 0.91232 1.80153 1.80078 1.78400 0.22724 0.22788 0.22902 0.90941 0.89300 0.68050 0.90455 0.95406 0.60859 0.74109 1.22730 0.97809 1.00878 1.08866 0.86818 1.79125 1.79579 1.80815 0.21260 0.21212 0.20911 0.60125 0.65108 0.82777 0.27969 0.67160 0.80960 1.13232 0.85936 0.94772 0.88757 0.98828 1.27906 1.17209 0.11434 0.43932 0.34631 1.13277 0.85881 0.99273 0.93091 1.26687 0.97546 1.04050 0.39413 0.23741 0.36794 1.13277 0.85881 0.99273 0.93091 1.26669 0.97568 1.04046 0.39404 0.23753 0.36791 1.15967 0.83046 0.89523 0.64556 1.00305 0.94258 0.96244 0.18117 0.04513 0.30908 1.17441 0.81402 0.77018 0.36482 0.77461 0.95616 0.83928 -0.06348 -0.23875 0.21636 1.17450 0.81397 0.77756 0.34570 0.72524 0.96922 0.82097 -0.07847 -0.11838 0.18942 1.17439 0.81407 0.75791 0.55810 0.92291 0.94710 0.74126 0.09153 0.10894 0.20620 1.17439 0.81407 0.75791 0.55809 0.92294 0.94706 0.74127 0.09159 0.10889 0.20622 1.17437 0.81409 0.75449 0.55215 0.91999 0.93295 0.76915 0.04455 0.11049 0.22451 1.17437 0.81409 0.75449 0.55221 0.91996 0.93299 0.76914 0.04456 0.11060 0.22446 1.17484 0.81398 0.80893 0.59646 0.88763 0.76151 0.76532 0.11278 0.26174 0.18406 0.50457 0.19948 0.50457 0.19948 0.50808 0.22030 0.50808 0.22030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O O O N C C C C C C C H H H H 0.015814 0.217886 -0.166368 -0.197522 -0.197524 0.025629 0.392383 0.380270 -0.322422 -0.322421 -0.296749 -0.296868 -0.367253 0.295953 0.295956 0.271614 0.271620 0.00000 5.87220115e-01 -5.16787648e-04 -3.05655604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4926 -0.0013 -0.7769 1.6827 -118.4164 -80.5916 -90.9186 0.0044 1.2075 -0.0069 -21.7742 16.0506 5.7236 0.0044 1.2075 -0.0069 -122.0364 -0.0785 -24.6938 -45.4396 -0.0403 -22.3940 -69.1303 -0.0112 -14.2812 -0.0193 -5320.8579 -377.0641 -400.4635 -0.1024 -70.1015 -0.0915 -0.1521 -73.0981 -0.1111 -885.1452 -879.4327 -144.5766 -0.0868 -25.7982 -0.0330 0 -1406.7496475 4.448E-9 2.917E-4 -16.1885852,11.9332465,4.2553387,0.0032731,0.8977394,-0.0051175 C01 [X(C7H4Cl1N1O3S1)] 0.5872201 -0.0005168 -0.3056556 @ -0.000047581 -0.000000348 0.000275062 0.000111819 -0.000000259 0.000039924 0.000296065 -0.000003992 0.000639129 0.000453794 -0.000582359 -0.000020664 0.000453906 0.000582264 -0.000021223 -0.001202368 0.000000326 0.000087551 0.000412074 -0.000000240 -0.000035041 -0.000026287 0.000002027 -0.000148762 -0.000125602 -0.000144361 0.000008922 -0.000126080 0.000144752 0.000009500 0.000115706 0.000004835 -0.000000261 0.000116490 -0.000004944 -0.000002282 -0.000407835 0.000002091 -0.000861613 0.000010034 0.000019355 0.000002513 0.000009930 -0.000019311 0.000002407 -0.000022141 -0.000016840 0.000012279 -0.000021924 0.000017005 0.000012559 213.5977999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,1,6,4,5,3,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:17ClS1OO1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;s6;s3;s7;s7;s8s9;s8s10;s1s2s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000299245 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.5977999999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,1,6,4,5,3,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:17ClS1OO1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;s6;s3;s7;s7;s8s9;s8s10;s1s2s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9745.inp" -scrdir="/scratch/" chk=000299245-Freq.chk nprocshared=4 mem=3GB #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 000299245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 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| 0.001209 0.000298 0.011322 0.003426 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.659573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.7195277158 154 352 154 55 55 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 0 213.5977999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,1,6,4,5,3,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:17ClS1OO1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;s6;s3;s7;s7;s8s9;s8s10;s1s2s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.100989 0.000000 2.720194 2.673327 0.000000 6.893032 8.905480 6.386344 0.000000 6.893821 8.905858 6.386305 2.282736 0.000000 6.245636 8.232011 5.680817 1.290772 1.290773 0.000000 4.934322 6.754232 4.194876 2.380592 2.380590 1.486332 0.000000 2.970085 4.025031 1.436950 4.982721 4.982714 4.247428 2.761097 0.000000 4.545456 6.205008 3.727361 2.770286 3.650746 2.494802 1.412471 2.422133 0.000000 4.546782 6.205616 3.727304 3.650739 2.770271 2.494793 1.412468 2.422134 2.476623 0.000000 3.573655 4.848911 2.444799 4.177755 4.806477 3.781954 2.426626 1.408755 1.408066 2.847992 0.000000 3.575330 4.849681 2.444705 4.806476 4.177745 3.781950 2.426625 1.408749 2.847989 1.408070 2.474496 0.000000 1.872781 1.647767 1.377772 7.308433 7.308795 6.621814 5.155437 2.493469 4.657463 4.658100 3.364842 3.365714 0.000000 5.310183 6.994166 4.628399 2.423173 3.971247 2.689952 2.170825 3.428206 1.092696 3.454535 2.189610 3.940177 5.497943 0.000000 5.312163 6.995104 4.628314 3.971239 2.423157 2.689944 2.170824 3.428205 3.454537 1.092696 3.940180 2.189612 5.498882 4.336482 0.000000 3.734051 4.667133 2.662162 4.855557 5.786942 4.676808 3.430472 2.173793 2.185603 3.940953 1.093343 3.455487 3.385465 2.550271 5.033308 0.000000 3.736843 4.668508 2.661984 5.786951 4.855564 4.676817 3.430480 2.173771 3.940949 2.185622 3.455477 1.093343 3.386958 5.033305 2.550297 4.342281 0.000000 C7H4ClNO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5977999999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,1,6,4,5,3,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1/rA:17ClS1OO1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;s6;s3;s7;s7;s8s9;s8s10;s1s2s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.8418182 0.2475254 0.2467988 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= 4465 NPrTT= 22438 LenC2= 3884 LenP2D= 13067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.79D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1406.43221843150 -1406.52341877049 -0.091200338989 -1406.63970686972 -0.116288099227 -1405.01245170969 1.627255160033 -1406.54011199228 -1.527660282598 -1406.74292782768 -0.202815835394 -1406.74792138430 -0.004993556617 -1406.74939628567 -0.001474901375 -1406.74957640464 -0.000180118968 -1406.74958625648 -0.000009851840 -1406.74959076778 -0.000004511306 -1406.74966066398 -0.000069896198 -1406.74966076474 -0.000000100757 -1406.74966051267 0.000000252074 -1406.74966094963 -0.000000436968 -1406.74966106101 -0.000000111373 -1406.74966108389 -0.000000022886 -1406.74966108725 -0.000000003360 -1406.74966108727 -0.000000000020 -1406.74966108730 -0.000000000030 -1406.74966108730 0.000000000002 -1406.74966109 21 1.402052154750e+03 -5.123244126363e+03 1.413722782809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 402653184 MDV= 331333277 LenX= 331333277 LenY= 331309120 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= 11935 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095330. 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= 11935 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= 1.01D-14 1.85D-09 XBig12= 5.62D+02 1.46D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 5.68D+02 5.93D+00. 51 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 1.11D+00 1.70D-01. 51 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 2.27D-03 9.44D-03. 50 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 2.89D-06 4.53D-04. 18 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 6.22D-10 2.73D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 2.15D-13 9.69D-08. 1 vectors produced by pass 7 Test12= 1.01D-14 1.85D-09 XBig12= 3.15D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 276 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.484 -0.158 100.118 20.122 0.198 71.802 405.734 -0.527 268.371 68.182 0.920 141.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.900S 2018-04-20T06:20:31.000+02:00 -100.73832 -88.10267 -18.87707 -18.81904 -18.81903 -14.22997 -10.08314 -10.02923 -10.00232 -9.96794 -9.96790 -9.96691 -9.96690 -9.21678 -7.70484 -7.04234 -7.02973 -7.02818 -5.72781 -5.72252 -5.71487 -1.12833 -1.05911 -0.97340 -0.85002 -0.81379 -0.77386 -0.74069 -0.73794 -0.67554 -0.61619 -0.60332 -0.55902 -0.51530 -0.49444 -0.49016 -0.48738 -0.45225 -0.45078 -0.43643 -0.43550 -0.41873 -0.40873 -0.38178 -0.36559 -0.35425 -0.31403 -0.30776 -0.28993 -0.28187 -0.28079 -0.27479 -0.26790 -0.25644 -0.23472 -0.15854 -0.12313 -0.09373 -0.08865 -0.06189 0.00731 0.03709 0.04879 0.08132 0.10095 0.10588 0.11304 0.12485 0.13419 0.15072 0.16822 0.18557 0.20948 0.21811 0.22689 0.23882 0.26010 0.28735 0.29195 0.29570 0.30331 0.30659 0.32026 0.32835 0.33807 0.35087 0.36534 0.37056 0.37173 0.38254 0.39513 0.42732 0.43573 0.44877 0.49794 0.50575 0.51991 0.53122 0.54550 0.55027 0.56272 0.56944 0.59053 0.59515 0.60946 0.62178 0.64646 0.66404 0.66550 0.67436 0.69536 0.71903 0.73720 0.80359 0.80731 0.84280 0.84294 0.86595 0.88830 0.92733 0.93877 0.96372 0.99414 1.00134 1.10930 1.15229 1.19082 1.29073 1.34502 1.41286 1.52229 1.66394 1.72595 5.07429 5.09016 5.14374 5.85145 5.86922 5.88761 7.30540 8.67679 22.21293 22.30344 22.45572 22.51864 22.56481 22.64248 22.71272 31.32359 41.42615 41.46510 41.53611 191.53718 217.55518 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O O O N C C C C C C C H H H H 0.015848 0.217898 -0.166359 -0.197526 -0.197529 0.025629 0.392393 0.380299 -0.322435 -0.322419 -0.296749 -0.296874 -0.367315 0.295954 0.295955 0.271611 0.271619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O O O N C C C C C C C 0.015848 0.217898 -0.166359 -0.197526 -0.197529 0.025629 0.392393 0.380299 -0.026481 -0.026464 -0.025138 -0.025255 -0.367315 0.00000 -5.78731821e-01 2.89128804e-03 -3.21597164e-01 2.07483562e+02 -1.58010548e-01 1.00118390e+02 2.01216496e+01 1.98193961e-01 7.18016920e+01 -22.4279 -9.4980 -0.0008 0.0017 0.0025 1.0074 7.8064 33.6129 47.6469 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 -22.3050 33.4294 47.6341 68.1373 136.1735 212.8250 230.0034 280.8624 329.3001 370.7495 412.3429 420.8392 456.8847 481.8700 507.5374 521.5169 620.6585 627.3079 661.3811 722.7658 749.6033 802.2892 837.5415 861.3893 921.4728 984.5122 991.9370 1000.6657 1088.8413 1102.1049 1141.3353 1173.0118 1209.1177 1224.4159 1283.6824 1365.3321 1400.8737 1417.4230 1464.3957 1596.0539 1606.3142 3173.9106 3173.9579 3191.2839 3194.0237 7.5578 14.2836 15.1278 8.0945 10.7687 9.7672 19.9359 9.1542 15.3740 6.8718 2.9285 7.3687 10.2363 12.7378 7.0527 4.6525 7.2054 8.6942 4.5817 5.5319 7.8109 7.4020 1.2396 1.8512 6.4591 1.3551 1.3632 3.0717 3.1939 1.2590 2.6197 1.5623 9.1943 10.6314 1.2582 7.9747 8.2690 4.5996 2.3517 6.4246 8.4547 1.0901 1.0902 1.0966 1.0978 0.0022 0.0094 0.0202 0.0221 0.1177 0.2607 0.6214 0.4255 0.9822 0.5565 0.2934 0.7689 1.2589 1.7426 1.0704 0.7455 1.6354 2.0158 1.1808 1.7026 2.5859 2.8071 0.5123 0.8093 3.2314 0.7739 0.7903 1.8122 2.2310 0.9010 2.0106 1.2666 7.9196 9.3907 1.2215 8.7587 9.5609 5.4446 2.9713 9.6426 12.8531 6.4698 6.4706 6.5803 6.5985 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