Gaussian 09 GINC-KIMIK2124 CBGUSER 000027361 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 213.57619999999991 0 1 AuxInfo=1/0/N:11,12,13,14,7,9,15,6,10,8,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:23ClO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s2s4s5;s5;s3s4s6;s9;s9;s11;s12;s1s13s14;s6;s7;s7;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6476.inp" -scrdir="/scratch/" chk=000027361.chk nprocshared=8 mem=31GB #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 000027361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 11 11 12 12 13 13 14 14 15 8 10 8 10 19 6 7 8 9 7 10 16 17 18 11 12 13 20 14 21 15 22 15 23 1.7214 1.221 1.2199 1.3763 1.3762 1.014 1.5247 1.5022 1.4868 1.4875 1.5023 1.4867 1.0818 1.0847 1.0843 1.3962 1.3962 1.3948 1.0866 1.395 1.0869 1.395 1.0869 1.3949 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 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 8 8 10 6 6 7 7 8 5 5 7 7 10 5 5 6 6 17 2 2 4 5 5 11 3 3 4 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 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 10 19 19 8 9 8 9 9 10 16 10 16 16 17 18 17 18 18 4 5 5 11 12 12 4 6 6 13 20 20 14 21 21 15 22 22 15 23 23 13 14 14 113.9572 123.0103 123.0163 105.2726 118.8605 121.256 118.2173 117.9274 105.2683 120.9767 121.2863 117.7931 117.5059 119.1235 118.4385 117.3004 118.4181 113.171 128.454 123.8027 107.7382 120.0948 120.0978 119.8074 128.9305 123.3216 107.7478 120.1023 121.221 118.6706 120.0966 120.5501 119.3533 119.9982 119.2082 120.7932 119.9969 119.1986 120.8045 120.0044 119.9969 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 19 19 8 8 19 19 8 8 9 9 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 10 10 16 16 5 5 7 7 16 16 5 5 12 12 5 5 11 11 9 9 20 20 9 9 21 21 11 11 22 22 12 12 23 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 5 2 5 3 6 3 6 10 16 10 16 17 18 17 18 2 4 2 4 2 4 11 12 11 12 11 12 17 18 17 18 3 4 3 4 3 4 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 1 14 1 14 1 13 1 13 177.8798 -1.3113 -0.6964 -179.8875 -178.8181 1.2864 -0.2421 179.8625 -0.0373 -136.2775 134.7791 -1.461 163.0471 18.5626 1.705 -142.7795 -178.4729 0.7648 -115.1869 64.0508 46.2074 -134.5549 -39.2365 140.764 -108.0285 71.9721 90.0024 -89.997 -160.1374 -18.6236 -1.5141 139.9996 179.3947 -0.7026 116.1202 -63.9771 -42.5618 137.3409 179.9981 -0.9147 -0.0024 179.0848 -179.9901 0.0673 0.0105 -179.9321 -0.0035 179.7873 -179.1139 0.677 -0.0126 -179.9757 179.9307 -0.0324 179.9672 0.0014 0.1797 -179.7861 -179.9591 0.0066 0.0033 179.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5534 LenP2D= 19100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.75D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.01042 0.01447 0.01651 0.02007 0.02140 0.02148 0.02153 0.02154 0.02156 0.02156 0.02156 0.02162 0.02218 0.02609 0.03053 0.03177 0.03661 0.04315 0.05887 0.10162 0.10218 0.12283 0.15921 0.15941 0.15997 0.16001 0.16042 0.17892 0.18758 0.20066 0.22007 0.22846 0.23515 0.24002 0.24322 0.24655 0.24941 0.25001 0.25335 0.29864 0.32039 0.32669 0.33662 0.34663 0.35169 0.35174 0.35203 0.35282 0.35446 0.35638 0.35947 0.42223 0.42431 0.44927 0.45368 0.46282 0.46450 0.46601 0.48386 0.48740 0.95174 0.95814 RFO step: Lambda=-7.97133174D-06. 1 2 3 0.00138011 0.00000126 0.00000000 0.00002955 0.00002953 0.00002953 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 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 D61 D62 3.44267 2.36313 2.36464 2.67594 2.68786 1.93272 2.91554 2.91869 2.89740 2.83101 2.91965 2.84803 2.06070 2.06668 2.06744 2.67769 2.67853 2.66927 2.07072 2.66716 2.06910 2.66070 2.06665 2.66206 2.06655 1.99749 2.13906 2.14254 1.83252 2.18677 1.95154 2.13397 2.07023 1.87089 2.15604 2.01058 2.08126 2.06544 2.02686 2.08298 2.02503 2.07292 2.01428 2.18840 2.23302 1.86174 2.11364 2.09076 2.07820 2.18238 2.24767 1.85309 2.10938 2.09240 2.08140 2.10857 2.09014 2.08441 2.07129 2.10951 2.10237 2.07254 2.10845 2.10219 2.07793 2.07893 2.12632 -3.02977 0.10395 0.01703 -3.13243 2.99688 -0.13509 -0.04972 3.10150 -0.04878 -2.54887 2.44444 -0.05565 2.76593 0.22653 0.15432 -2.38508 3.10546 -0.02799 -2.07298 1.07675 0.56004 -2.57341 -0.61177 2.56677 -1.90263 1.27591 1.80302 -1.30163 -2.74813 -0.22829 -0.13265 2.38719 -3.02412 0.10736 2.13543 -1.01628 -0.48507 2.64641 -3.11743 0.02175 -0.01252 3.12665 3.11304 -0.01591 0.00764 -3.12131 0.00812 -3.13773 -3.13107 0.00627 0.00145 -3.13778 3.13044 -0.00878 -3.14100 0.00128 0.00483 -3.13607 3.13627 -0.00602 -0.00768 3.13322 0.00038 -0.00012 -0.00005 0.00063 0.00006 -0.00008 -0.00036 0.00038 -0.00053 0.00009 -0.00015 0.00046 -0.00006 0.00000 0.00000 -0.00009 0.00016 0.00001 -0.00002 -0.00016 -0.00002 -0.00008 -0.00001 0.00004 -0.00001 -0.00018 0.00016 0.00003 0.00030 -0.00010 0.00015 -0.00013 -0.00009 -0.00004 0.00005 -0.00010 -0.00006 0.00001 0.00017 0.00009 0.00007 0.00019 -0.00025 -0.00031 0.00032 -0.00001 0.00010 -0.00014 0.00004 -0.00016 0.00023 -0.00007 -0.00002 0.00007 -0.00005 -0.00002 -0.00006 0.00008 -0.00006 0.00006 0.00001 -0.00007 0.00008 -0.00002 -0.00005 -0.00008 0.00013 -0.00012 0.00008 0.00006 0.00027 -0.00001 -0.00002 -0.00021 -0.00021 0.00008 0.00005 0.00022 0.00020 -0.00020 -0.00013 -0.00005 0.00001 0.00012 -0.00009 0.00016 -0.00005 0.00000 -0.00021 -0.00010 -0.00011 0.00010 0.00009 0.00019 0.00018 0.00022 0.00015 -0.00007 -0.00013 -0.00003 -0.00003 -0.00028 -0.00028 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00004 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00094 -0.00038 0.00016 0.00245 -0.00043 -0.00005 0.00050 -0.00089 -0.00213 0.00080 -0.00138 0.00115 0.00019 0.00005 0.00010 0.00029 -0.00095 -0.00043 0.00023 0.00055 0.00044 0.00023 -0.00001 -0.00029 0.00004 0.00089 -0.00033 0.00010 0.00115 -0.00444 0.00296 -0.00234 0.00175 -0.00004 -0.00211 -0.00208 0.00268 0.00071 0.00148 0.00058 0.00058 -0.00152 -0.00093 -0.00113 0.00182 -0.00070 -0.00438 0.00437 -0.00013 0.00027 0.00006 -0.00035 0.00020 -0.00035 0.00015 0.00043 -0.00043 0.00001 -0.00033 0.00054 -0.00021 -0.00061 0.00075 -0.00015 -0.00032 -0.00013 0.00046 0.00157 -0.00428 0.01510 0.00926 0.00448 0.00764 -0.00905 -0.00590 0.00521 0.00692 0.00406 0.00577 0.00014 -0.00147 -0.00506 -0.00667 -0.00688 -0.00080 -0.00672 -0.00065 -0.00309 0.00298 -0.11417 -0.11011 -0.11033 -0.10626 -0.11609 -0.11202 0.00271 -0.00062 0.00536 0.00203 -0.00435 -0.00767 -0.00389 -0.00720 -0.00715 -0.01047 0.00522 0.00700 0.00130 0.00307 -0.00419 -0.00571 -0.00009 -0.00161 -0.00120 -0.00017 -0.00296 -0.00193 -0.00117 -0.00073 0.00034 0.00078 0.00075 -0.00011 -0.00028 -0.00114 0.00042 0.00128 -0.00001 0.00085 -0.00089 0.00104 0.00047 -0.00167 0.00143 0.00027 -0.00032 0.00075 0.00241 -0.00043 0.00081 -0.00081 -0.00009 0.00015 -0.00001 -0.00006 0.00136 0.00027 -0.00018 -0.00055 -0.00038 -0.00002 0.00013 0.00048 0.00005 -0.00049 -0.00005 -0.00046 -0.00076 0.00518 -0.00259 0.00227 -0.00249 0.00026 0.00201 0.00181 -0.00229 -0.00088 -0.00103 0.00038 -0.00068 0.00175 -0.00009 -0.00013 -0.00005 0.00023 0.00483 -0.00445 -0.00021 -0.00162 0.00171 -0.00006 -0.00003 0.00073 -0.00070 -0.00028 0.00018 0.00006 0.00052 -0.00045 -0.00008 0.00071 -0.00065 -0.00006 0.00037 0.00035 -0.00072 -0.00346 0.00291 -0.01508 -0.00870 -0.00264 -0.00588 0.00898 0.00573 -0.00458 -0.00618 -0.00319 -0.00478 -0.00008 0.00124 0.00620 0.00752 0.00776 0.00117 0.00752 0.00093 0.00311 -0.00348 0.11395 0.10879 0.11004 0.10488 0.11661 0.11145 -0.00164 -0.00011 -0.00446 -0.00293 0.00288 0.00626 0.00234 0.00572 0.00559 0.00897 -0.00668 -0.00889 -0.00165 -0.00385 0.00541 0.00869 0.00025 0.00352 0.00145 -0.00021 0.00364 0.00198 0.00131 0.00116 -0.00196 -0.00211 -0.00123 0.00016 0.00042 0.00182 -0.00013 -0.00153 0.00002 -0.00137 0.00005 0.00066 0.00063 0.00075 0.00097 0.00022 0.00022 -0.00015 0.00029 0.00037 -0.00055 0.00036 0.00009 0.00020 0.00009 0.00023 0.00041 -0.00016 0.00005 0.00000 0.00005 0.00022 0.00012 0.00019 0.00009 0.00051 -0.00018 -0.00017 0.00041 0.00076 0.00038 -0.00005 -0.00077 0.00025 -0.00010 -0.00025 0.00039 -0.00019 0.00042 0.00097 -0.00012 0.00025 -0.00102 -0.00126 0.00177 -0.00051 0.00046 -0.00008 -0.00035 -0.00134 0.00177 -0.00043 0.00016 0.00038 -0.00054 0.00015 -0.00025 0.00008 0.00019 0.00010 -0.00029 0.00010 0.00011 -0.00021 0.00004 0.00022 -0.00026 -0.00187 -0.00135 0.00003 0.00055 0.00184 0.00176 -0.00007 -0.00015 0.00062 0.00073 0.00088 0.00099 0.00005 -0.00023 0.00112 0.00083 0.00090 0.00038 0.00082 0.00029 0.00002 -0.00050 -0.00025 -0.00134 -0.00026 -0.00136 0.00052 -0.00057 0.00109 -0.00072 0.00091 -0.00090 -0.00148 -0.00142 -0.00155 -0.00149 -0.00156 -0.00150 -0.00144 -0.00187 -0.00035 -0.00079 0.00124 0.00299 0.00015 0.00191 0.00025 -0.00038 0.00068 0.00005 0.00014 0.00042 -0.00162 -0.00133 -0.00048 0.00005 0.00015 0.00068 0.00029 -0.00025 0.00001 -0.00053 3.44272 2.36379 2.36528 2.67669 2.68882 1.93294 2.91576 2.91854 2.89770 2.83139 2.91909 2.84839 2.06079 2.06688 2.06753 2.67792 2.67895 2.66911 2.07076 2.66716 2.06915 2.66091 2.06678 2.66225 2.06664 1.99800 2.13888 2.14237 1.83294 2.18753 1.95192 2.13392 2.06946 1.87114 2.15594 2.01032 2.08165 2.06525 2.02728 2.08395 2.02491 2.07317 2.01326 2.18714 2.23479 1.86123 2.11410 2.09069 2.07786 2.18104 2.24944 1.85266 2.10954 2.09278 2.08086 2.10873 2.08989 2.08448 2.07148 2.10961 2.10208 2.07264 2.10856 2.10198 2.07798 2.07915 2.12606 -3.03165 0.10260 0.01707 -3.13187 2.99871 -0.13333 -0.04979 3.10135 -0.04816 -2.54814 2.44532 -0.05466 2.76599 0.22630 0.15544 -2.38424 3.10636 -0.02762 -2.07217 1.07704 0.56006 -2.57392 -0.61202 2.56543 -1.90289 1.27455 1.80355 -1.30219 -2.74704 -0.22901 -0.13174 2.38629 -3.02559 0.10594 2.13388 -1.01777 -0.48663 2.64491 -3.11886 0.01987 -0.01287 3.12587 3.11428 -0.01292 0.00779 -3.11940 0.00837 -3.13811 -3.13038 0.00632 0.00159 -3.13736 3.12883 -0.01012 -3.14148 0.00134 0.00498 -3.13539 3.13656 -0.00626 -0.00767 3.13269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000632 0.000152 0.006920 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.012250e-06 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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 11 11 12 12 13 13 14 14 15 8 10 8 10 19 6 7 8 9 7 10 16 17 18 11 12 13 20 14 21 15 22 15 23 1.8218 1.2505 1.2513 1.416 1.4224 1.0228 1.5428 1.5445 1.5332 1.4981 1.545 1.5071 1.0905 1.0936 1.094 1.417 1.4174 1.4125 1.0958 1.4114 1.0949 1.408 1.0936 1.4087 1.0936 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 8 10 6 6 7 7 8 5 5 7 7 10 5 5 6 6 17 2 2 4 5 5 11 3 3 4 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 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 10 19 19 8 9 8 9 9 10 16 10 16 16 17 18 17 18 18 4 5 5 11 12 12 4 6 6 13 20 20 14 21 21 15 22 22 15 23 23 13 14 14 114.4476 122.5592 122.7583 104.9959 125.2928 111.8149 122.2676 118.6153 107.1941 123.532 115.1976 119.2473 118.341 116.1306 119.3458 116.0257 118.7698 115.4095 125.3859 127.9427 106.6697 121.1026 119.792 119.0721 125.0411 128.7818 106.1745 120.8586 119.8857 119.2556 120.8124 119.7559 119.4277 118.6761 120.8663 120.4571 118.7477 120.8056 120.4466 119.0568 119.1139 121.8293 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 19 19 8 8 19 19 8 8 9 9 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 10 10 16 16 5 5 7 7 16 16 5 5 12 12 5 5 11 11 9 9 20 20 9 9 21 21 11 11 22 22 12 12 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 5 2 5 3 6 3 6 10 16 10 16 17 18 17 18 2 4 2 4 2 4 11 12 11 12 11 12 17 18 17 18 3 4 3 4 3 4 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 1 14 1 14 1 13 1 -173.5933 5.9558 0.976 -179.4749 171.7084 -7.7399 -2.8488 177.703 -2.7949 -146.0397 140.0563 -3.1885 158.4762 12.9793 8.8421 -136.6547 177.9299 -1.604 -118.7731 61.693 32.0881 -147.4458 -35.0516 147.0651 -109.0126 73.1041 103.3056 -74.5776 -157.456 -13.0802 -7.6001 136.7756 -173.269 6.1515 122.3511 -58.2284 -27.7924 151.6282 -178.6154 1.2459 -0.7172 179.1441 178.3642 -0.9116 0.4379 -178.8379 0.4653 -179.7786 -179.3969 0.3592 0.083 -179.7814 179.3612 -0.5032 -179.9662 0.0735 0.2768 -179.6836 179.6949 -0.3447 -0.4401 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57619999999991 AuxInfo=1/0/N:11,12,13,14,7,9,15,6,10,8,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:23ClO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s2s4s5;s5;s3s4s6;s9;s9;s11;s12;s1s13s14;s6;s7;s7;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.816651 0.000000 8.948980 4.625006 0.000000 7.863576 2.339845 2.343488 0.000000 6.001462 2.391926 3.570200 2.313344 0.000000 6.868495 3.573408 2.385628 2.313346 1.524666 0.000000 6.841148 3.530383 3.530740 3.017691 1.502215 1.502337 0.000000 6.825301 1.220976 3.488190 1.376259 1.486816 2.393634 2.604814 0.000000 4.513929 3.017715 4.766787 3.554954 1.487533 2.593604 2.565642 2.548544 0.000000 7.966638 3.486941 1.219921 1.376175 2.393496 1.486727 2.605229 2.307825 3.650408 0.000000 4.000538 3.931923 4.957072 4.098891 2.498954 3.048045 3.549471 3.391494 1.396153 4.013453 0.000000 4.000522 3.452745 6.020342 4.616806 2.499073 3.780040 3.258843 3.391560 1.396247 4.865795 2.415940 0.000000 2.703903 4.960682 6.316592 5.441161 3.780640 4.403582 4.756957 4.636091 2.418281 5.404070 1.394800 2.789768 0.000000 2.703691 4.590366 7.181489 5.841447 3.780850 4.938717 4.544297 4.636320 2.418438 6.064175 2.789778 1.394968 2.416092 0.000000 1.721429 5.235888 7.307614 6.186109 4.280033 5.190607 5.162849 5.146896 2.792500 6.287939 2.416022 2.416036 1.395007 1.394874 0.000000 6.597258 4.454234 2.752442 3.205680 2.278766 1.081809 2.223278 3.310083 2.824641 2.205963 2.840404 4.061227 4.080802 5.007965 5.015932 0.000000 6.522552 4.387031 4.353581 4.067000 2.240400 2.220023 1.084721 3.558995 2.757695 3.539853 3.663322 3.194576 4.670970 4.313173 4.940646 2.504415 0.000000 7.777487 3.637704 3.643681 3.095236 2.232440 2.232321 1.084317 2.830413 3.467914 2.830880 4.551699 3.993242 5.770224 5.340819 6.099111 3.096460 1.810515 0.000000 8.648175 2.690079 2.697053 1.013983 3.287698 3.287704 3.972996 2.107786 4.466962 2.107767 4.953263 5.473821 6.251634 6.671853 7.005241 4.134097 5.040564 3.898855 0.000000 4.844073 4.192959 4.296299 3.795622 2.728892 2.789005 3.725374 3.455317 2.168564 3.526463 1.086606 3.409299 2.140203 3.876103 3.391566 2.405868 3.977848 4.705831 4.594079 0.000000 4.851627 3.353768 6.259422 4.733270 2.717432 4.074937 3.198262 3.449165 2.161852 5.084683 3.405226 1.086900 3.876618 2.147961 3.396618 4.553496 3.155125 3.672352 5.544598 4.316540 0.000000 2.866921 5.802916 6.734910 6.075110 4.643983 5.048639 5.607274 5.431028 3.397617 5.951852 2.146280 3.876622 1.086933 3.406373 2.163322 4.564224 5.522856 6.646300 6.832415 2.446563 4.963497 0.000000 2.866825 5.231726 8.136234 6.706398 4.644154 5.865839 5.282129 5.431954 3.397732 6.995616 3.876646 2.146336 3.406482 1.086945 2.163331 5.988933 4.974806 5.970419 7.509175 4.963016 2.458012 4.313707 0.000000 1.4549590 0.2616524 0.2488217 -10.03497 -9.96986 -9.94939 -9.94378 -9.93879 -9.93256 -9.92455 -9.92396 -9.92356 -9.92105 -9.19566 -7.02098 -7.00759 -7.00692 -1.01690 -0.99628 -0.91932 -0.84782 -0.83736 -0.78415 -0.70429 -0.69366 -0.64789 -0.64353 -0.58892 -0.58036 -0.56346 -0.53701 -0.49632 -0.48364 -0.46232 -0.44302 -0.43242 -0.42608 -0.40862 -0.40142 -0.39815 -0.38801 -0.38102 -0.37442 -0.36773 -0.34294 -0.33679 -0.31363 -0.29721 -0.29671 -0.27884 -0.27474 -0.25097 -0.24257 -0.22945 -0.22482 -0.08628 -0.05675 -0.05620 -0.02240 0.01622 0.05058 0.06229 0.07710 0.07862 0.09405 0.09786 0.10733 0.12030 0.12393 0.13996 0.15283 0.16321 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3.837312 4.599082 4.921065 4.805850 2.460942 5.695794 1.412516 2.830384 0.000000 2.792961 4.531537 7.413460 5.924863 3.825171 5.114177 4.702062 4.615244 2.459799 6.228298 2.829040 1.411402 2.461487 0.000000 1.821782 5.261547 7.594258 6.381102 4.312784 5.369347 5.314190 5.204339 2.815023 6.508383 2.426167 2.426727 1.407980 1.408701 0.000000 7.045992 4.612296 2.846784 3.309936 2.329857 1.090473 2.285278 3.422631 3.027634 2.240733 3.106145 4.314913 4.408689 5.336469 5.350244 0.000000 6.804864 4.421968 4.457192 3.969623 2.251532 2.250753 1.093641 3.511328 2.845489 3.522964 3.754721 3.368088 4.820317 4.524940 5.117072 2.561056 0.000000 7.988526 3.590303 3.686895 2.841676 2.288809 2.282771 1.094042 2.704606 3.545175 2.755562 4.674793 4.067420 5.914305 5.443127 6.209843 3.152351 1.849263 0.000000 8.974149 2.695261 2.699633 1.022750 3.350038 3.325900 3.836426 2.147098 4.615302 2.154850 5.322475 5.470856 6.624017 6.741649 7.219072 4.250586 4.926720 3.603850 0.000000 4.961495 4.455827 4.647251 4.229922 2.757099 2.916104 3.819084 3.721121 2.180792 3.846063 1.095775 3.438393 2.169969 3.924769 3.418365 2.589433 4.000857 4.818133 5.099164 0.000000 4.963052 3.162336 6.342354 4.601486 2.727722 4.163231 3.294683 3.270154 2.179087 5.099832 3.436615 1.094920 3.925242 2.170130 3.419193 4.759862 3.333709 3.709282 5.366879 4.345567 0.000000 2.920339 6.011390 7.155391 6.495402 4.722135 5.272287 5.788802 5.664743 3.454933 6.311061 2.185466 3.923974 1.093626 3.449093 2.177030 4.912271 5.672984 6.816836 7.324544 2.509166 5.018811 0.000000 2.922195 5.122832 8.356504 6.741734 4.704911 6.052981 5.458735 5.377142 3.453621 7.144541 3.922562 2.183772 3.448850 1.093573 2.177523 6.332919 5.227044 6.085097 7.511190 5.018257 2.509466 4.346740 0.000000 1.4770967 0.2452410 0.2316699 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5497 LenP2D= 18879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1087.99648152721 -1087.85436578621 0.142115741006 -1088.22588081406 -0.371515027858 -1088.29311104342 -0.067230229359 -1088.31054271782 -0.017431674397 -1088.31711978362 -0.006577065804 -1088.31756463480 -0.000444851171 -1088.31757982427 -0.000015189475 -1088.31758290493 -0.000003080663 -1088.31768058870 -0.000097683767 -1088.31768004096 0.000000547745 -1088.31768088896 -0.000000847999 -1088.31768093496 -0.000000046003 -1088.31768094251 -0.000000007552 -1088.31768094299 -0.000000000480 -1088.31768094303 -0.000000000039 -1088.31768094305 -0.000000000021 -1088.31768094303 0.000000000020 -1088.31768094 18 1.085286282286e+03 -4.591917067052e+03 1.401648266564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699385. IVT= 111860 IEndB= 111860 NGot= 4160749568 MDV= 4044729784 LenX= 4044729784 LenY= 4044699067 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89989399e-03 -1.01476671e-01 -5.78325154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.044362809 -0.005955022 0.006505898 0.007800896 0.043831871 0.024921051 -0.046020814 -0.026792445 0.015848442 -0.022416263 0.013432725 0.021520981 0.027246701 -0.025631453 0.001650807 0.011689304 -0.010025838 0.006988862 -0.021214772 0.016582701 -0.020053932 0.010754816 -0.004375694 -0.024151156 -0.010904771 0.006344587 -0.001963102 0.020427095 -0.010874697 -0.028885136 0.001305053 -0.003652378 0.005749807 0.001984844 0.005144643 -0.003557095 0.002324151 -0.010781505 0.007889769 0.006066798 0.010238882 -0.007153180 -0.028618352 0.003575646 -0.003940434 -0.000953569 -0.007006447 0.000119814 0.006395831 -0.001567156 -0.001476106 -0.006025807 0.004238661 -0.004263009 -0.005806956 0.003776282 0.003690326 -0.004868344 -0.003142971 0.001591075 -0.002733939 0.003878418 -0.002395273 0.003944629 -0.003519470 0.002692876 0.005260658 0.002280660 -0.001331284 0.046020814 0.015049330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1088.34015266882 -1088.34180987714 -0.001657208320 -1088.34180374647 0.000006130669 -1088.34181814328 -0.000014396812 -1088.34181990214 -0.000001758859 -1088.34192117044 -0.000101268296 -1088.34192118788 -0.000000017445 -1088.34192118371 0.000000004170 -1088.34192137355 -0.000000189842 -1088.34192138450 -0.000000010945 -1088.34192138492 -0.000000000417 -1088.34192138495 -0.000000000036 -1088.34192138497 -0.000000000019 -1088.34192138 13 1.084108472188e+03 -4.544594752237e+03 1.378728476336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699385. IVT= 111860 IEndB= 111860 NGot= 4160749568 MDV= 4044729784 LenX= 4044729784 LenY= 4044699067 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -100.710820 -18.778116 -18.777079 -14.067052 -10.042490 -10.042382 -9.979783 -9.967570 -9.956167 -9.952071 -9.944328 -9.933908 -9.933597 -9.932763 -9.930760 -9.189854 -7.015616 -7.001916 -7.001501 -0.998421 -0.980507 -0.899825 -0.833389 -0.818169 -0.772705 -0.703696 -0.695509 -0.642371 -0.632760 -0.581408 -0.579416 -0.561015 -0.535488 -0.493101 -0.475707 -0.455385 -0.438895 -0.432394 -0.416466 -0.409454 -0.402594 -0.401032 -0.384971 -0.377202 -0.375323 -0.360378 -0.343906 -0.338124 -0.310455 -0.303509 -0.292149 -0.276336 -0.269454 -0.254293 -0.249645 -0.234458 -0.226770 -0.094736 -0.064837 -0.062760 -0.033260 -0.022065 0.048086 0.053561 0.065722 0.069424 0.082060 0.092220 0.098012 0.103781 0.123250 0.135300 0.141095 0.149568 0.166584 0.170476 0.193715 0.200334 0.202095 0.207863 0.228132 0.249626 0.251247 0.253902 0.271127 0.276266 0.288284 0.297456 0.306926 0.309376 0.318310 0.327251 0.329577 0.339703 0.342095 0.348914 0.357353 0.360978 0.380752 0.383839 0.389990 0.403450 0.407919 0.414056 0.414465 0.429983 0.448084 0.466319 0.471249 0.477014 0.502791 0.506583 0.510442 0.522328 0.551989 0.570567 0.598614 0.609094 0.623065 0.643055 0.668544 0.684712 0.697450 0.716812 0.730075 0.759026 0.766331 0.785384 0.794237 0.807442 0.828150 0.829791 0.862593 0.868757 0.886524 0.927601 0.938996 0.948286 0.966227 0.982328 1.025941 1.041364 1.075019 1.113426 1.156889 1.166843 1.175644 1.201350 1.217696 1.313381 1.330898 1.381515 1.447127 1.646933 1.667410 5.867574 5.898537 5.902432 8.800657 22.267339 22.380909 22.437413 22.523506 22.539057 22.551168 22.598038 22.602993 22.665754 22.680830 22.759474 31.438259 41.514946 41.521851 217.702571 137.016882 29.116958 29.117124 22.043647 15.956850 15.957822 15.956603 15.954746 15.954611 15.956501 15.954495 15.954264 15.954792 15.954649 15.954446 21.398063 20.479031 20.497486 20.497606 2.385742 2.664589 2.081793 1.681607 1.900639 2.240547 1.616811 1.990095 1.943841 1.507271 1.587729 1.619552 1.477679 1.422840 1.220480 1.436367 1.431555 1.369241 1.529220 1.493507 1.803095 2.094292 1.240437 2.012747 1.547807 1.607286 1.230347 1.782374 1.382854 1.647833 1.584032 1.750636 2.383031 2.140858 1.675363 1.736438 2.061726 2.095400 2.180181 1.592960 1.420252 2.185076 2.651993 1.497062 1.556151 1.621568 1.415255 1.417501 1.278721 1.212212 1.622159 1.259169 1.316986 1.565991 1.613073 1.439815 1.257106 0.970193 1.638453 2.008725 1.792540 1.615153 1.321653 1.481644 1.809898 1.473313 1.573681 1.425055 1.729051 1.659949 1.648915 1.437037 2.271152 1.591600 1.767466 1.787468 1.991202 1.992020 2.032107 2.133525 1.695527 1.843397 2.167721 2.111755 1.833349 2.311701 2.017396 1.985816 1.706574 2.402401 2.196663 3.342111 2.387475 2.132315 2.130698 2.095820 2.305019 3.049921 2.342914 2.957741 2.251130 2.227751 3.152414 2.257112 2.478041 2.685627 2.444488 2.674957 2.596094 2.761316 2.840488 2.677715 2.718188 2.756521 2.770143 2.739407 2.965679 2.958006 3.000274 3.086431 3.039191 3.115305 3.160279 3.346147 2.546791 2.705205 2.741342 2.796146 2.934473 2.895807 3.081744 2.892208 3.486670 2.984602 5.142797 5.144159 16.518923 16.515109 16.580940 34.861221 57.413076 57.405626 57.406456 57.404094 57.407677 57.407779 57.387906 57.394387 57.389728 57.396539 57.382866 80.076079 105.843943 105.844447 561.921533 1.084108472188D+03 PT1434.400S 2017-04-30T04:41:25.000+02:00 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 Cl O O N C C C C C C C C C C C H H H H H H H H 0.002224 -0.163506 -0.174775 -0.331854 0.006462 -0.352492 -0.552041 0.123633 0.494624 0.143030 -0.432028 -0.409251 -0.198569 -0.199978 -0.178840 0.299648 0.289227 0.261084 0.352027 0.252245 0.256320 0.256429 0.256381 0.00000 -10.04238 -9.97978 -9.96757 -9.95617 -9.95207 -9.94433 -9.93391 -9.93360 -9.93276 -9.93076 -9.18985 -7.01562 -7.00192 -7.00150 -0.99842 -0.98051 -0.89983 -0.83339 -0.81817 -0.77271 -0.70370 -0.69551 -0.64237 -0.63276 -0.58141 -0.57942 -0.56102 -0.53549 -0.49310 -0.47571 -0.45538 -0.43889 -0.43239 -0.41647 -0.40945 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97462 1.01034 1.08848 0.92820 1.78224 1.80300 1.80228 0.22887 0.22739 0.22772 0.66272 0.92547 0.91330 0.56995 0.96867 0.96846 1.13255 0.85912 0.98087 0.84685 1.25573 1.04717 1.06707 0.40166 0.23830 0.35068 1.13255 0.85913 0.98086 0.84773 1.08644 1.19167 1.09089 0.27094 0.35817 0.37376 1.15922 0.83104 0.83440 0.71467 1.00459 1.00567 1.09909 0.16678 0.15254 0.41465 1.17420 0.81397 0.72707 0.54080 0.89529 0.86614 0.88059 -0.02642 0.01839 0.07030 1.17420 0.81415 0.73108 0.60194 0.86559 0.91605 0.88772 0.06346 0.19754 0.11033 1.17429 0.81423 0.74029 0.62231 0.92235 0.88858 0.84461 0.24068 0.19587 0.08789 1.17459 0.81400 0.79495 0.23083 0.83154 0.85801 0.77900 0.14022 0.08441 0.15119 1.17434 0.81391 0.75081 0.45612 0.88275 0.89083 0.82897 -0.16786 -0.14187 0.06372 1.17459 0.81412 0.79774 0.20783 0.87753 0.81682 0.77709 0.09554 0.09008 0.15665 1.17439 0.81397 0.75173 0.57085 0.92193 0.88592 0.80240 0.10629 0.18313 0.20782 1.17440 0.81399 0.75426 0.56159 0.91386 0.89004 0.80484 0.04902 0.18284 0.23255 1.17438 0.81408 0.75307 0.52177 0.91122 0.88852 0.81801 -0.00996 0.13363 0.20288 1.17438 0.81408 0.75350 0.52518 0.92841 0.88080 0.80784 0.05705 0.10319 0.16832 1.17452 0.81398 0.75192 0.64658 0.75544 0.91882 0.85505 -0.04336 0.05986 0.17626 0.50921 0.20118 0.51011 0.20129 0.51035 0.22619 0.48259 0.17029 0.51487 0.24000 0.51326 0.23567 0.51118 0.23046 0.51105 0.23087 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 Cl O O N C C C C C C C C C C C H H H H H H H H -0.049555 -0.179995 -0.192129 -0.382640 0.039662 -0.362045 -0.531106 0.141276 0.448285 0.192021 -0.418437 -0.377382 -0.207594 -0.212739 -0.109067 0.289614 0.288603 0.263462 0.347124 0.245131 0.251076 0.258362 0.258075 0.00000 -8.26281899e-02 -1.71954988e-01 -8.25562641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2100 -0.4371 -2.0984 2.1537 -109.4285 -96.3181 -89.4757 -7.8529 0.3151 -4.9278 -11.0211 2.0893 8.9317 -7.8529 0.3151 -4.9278 -107.7954 -10.9706 -10.1511 -13.6009 65.8455 -5.5557 -46.6089 2.2945 -9.6426 -14.8541 -5253.4740 -692.0500 -382.8157 -165.4234 -87.0876 38.2431 -24.1881 -58.3421 8.8863 -923.0728 -837.8815 -170.9740 8.9715 -9.2035 1.3338 0 -1088.3419214 8.449E-9 3.935E-4 -8.1938815,1.5533645,6.640517,-5.8384192,0.2342959,-3.6636803 C01 [X(C11H8Cl1N1O2)] -0.0826282 -0.171955 -0.8255626 @ 0.000379837 -0.000018242 0.000054103 -0.000339072 0.000020114 -0.000071989 -0.000044813 0.000162353 0.000041493 -0.000511444 -0.000116404 0.000841968 -0.001196414 0.000116453 0.001069457 0.001341423 0.000470969 -0.000284019 -0.000161870 -0.000535285 -0.000065331 0.001706843 -0.000166168 -0.000249489 0.000114212 -0.000217051 -0.000131293 -0.000497001 -0.000212462 -0.000256343 -0.000110259 0.000098879 -0.000137145 0.000265227 0.000158271 -0.000048595 0.000115834 -0.000084368 -0.000008385 -0.000115048 0.000122223 -0.000097720 -0.000577477 -0.000054439 -0.000003969 -0.000146423 0.000014499 0.000052458 -0.000160104 0.000193438 -0.000225675 0.000050937 -0.000036561 -0.000178196 -0.000157940 0.000092054 -0.000444500 0.000057241 0.000000625 0.000039570 -0.000057586 -0.000007027 0.000067604 0.000016410 0.000025875 0.000001441 0.000027485 -0.000027744 0.000034553 213.57619999999991 AuxInfo=1/0/N:11,12,13,14,7,9,15,6,10,8,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:23ClO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s2s4s5;s5;s3s4s6;s9;s9;s11;s12;s1s13s14;s6;s7;s7;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000027361 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:11,12,13,14,7,9,15,6,10,8,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:23ClO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s2s4s5;s5;s3s4s6;s9;s9;s11;s12;s1s13s14;s6;s7;s7;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7609.inp" -scrdir="/scratch/" chk=000027361-Freq.chk nprocshared=8 mem=31GB #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 000027361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001689 0.000401 0.092325 0.035857 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.555965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.4158548291 174 404 174 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 213.57619999999991 AuxInfo=1/0/N:11,12,13,14,7,9,15,6,10,8,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:23ClO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s2s4s5;s5;s3s4s6;s9;s9;s11;s12;s1s13s14;s6;s7;s7;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.917590 0.000000 9.355466 4.696854 0.000000 8.167757 2.370618 2.373325 0.000000 6.134544 2.504485 3.677662 2.366772 0.000000 7.155664 3.664476 2.489905 2.342808 1.542840 0.000000 7.095887 3.558358 3.613843 2.892860 1.544505 1.545010 0.000000 6.977329 1.250514 3.572228 1.416047 1.533239 2.440358 2.548790 0.000000 4.636796 3.102036 4.959987 3.692748 1.498108 2.701011 2.664661 2.606779 0.000000 8.300382 3.575789 1.251314 1.422352 2.454886 1.507112 2.577037 2.386504 3.796347 0.000000 4.104047 4.117414 5.270967 4.425812 2.538756 3.209337 3.679795 3.580908 1.416974 4.285871 0.000000 4.104579 3.381599 6.186447 4.631752 2.522595 3.907722 3.383370 3.326883 1.417420 4.968808 2.443101 0.000000 2.791567 5.111925 6.664128 5.766748 3.837312 4.599082 4.921065 4.805851 2.460943 5.695795 1.412516 2.830385 0.000000 2.792962 4.531537 7.413459 5.924863 3.825170 5.114177 4.702061 4.615244 2.459799 6.228298 2.829040 1.411402 2.461488 0.000000 1.821782 5.261547 7.594258 6.381102 4.312783 5.369347 5.314190 5.204339 2.815024 6.508383 2.426167 2.426728 1.407980 1.408702 0.000000 7.045992 4.612296 2.846784 3.309936 2.329857 1.090473 2.285279 3.422631 3.027634 2.240733 3.106146 4.314913 4.408690 5.336468 5.350244 0.000000 6.804864 4.421968 4.457192 3.969623 2.251533 2.250754 1.093642 3.511329 2.845489 3.522964 3.754721 3.368088 4.820318 4.524939 5.117072 2.561057 0.000000 7.988527 3.590303 3.686895 2.841676 2.288810 2.282771 1.094042 2.704606 3.545175 2.755562 4.674793 4.067420 5.914306 5.443127 6.209843 3.152351 1.849263 0.000000 8.974150 2.695262 2.699632 1.022751 3.350039 3.325900 3.836426 2.147098 4.615302 2.154851 5.322475 5.470857 6.624017 6.741649 7.219073 4.250587 4.926721 3.603851 0.000000 4.961495 4.455827 4.647251 4.229922 2.757098 2.916104 3.819084 3.721122 2.180792 3.846064 1.095776 3.438394 2.169970 3.924769 3.418366 2.589432 4.000857 4.818133 5.099165 0.000000 4.963052 3.162336 6.342354 4.601487 2.727723 4.163232 3.294683 3.270154 2.179088 5.099832 3.436615 1.094919 3.925242 2.170129 3.419193 4.759863 3.333710 3.709283 5.366880 4.345568 0.000000 2.920339 6.011390 7.155391 6.495402 4.722135 5.272287 5.788802 5.664743 3.454933 6.311062 2.185466 3.923975 1.093626 3.449093 2.177030 4.912271 5.672985 6.816836 7.324544 2.509166 5.018812 0.000000 2.922195 5.122832 8.356504 6.741734 4.704911 6.052981 5.458735 5.377142 3.453622 7.144541 3.922562 2.183772 3.448850 1.093573 2.177523 6.332919 5.227044 6.085097 7.511190 5.018257 2.509465 4.346740 0.000000 C11H8ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:11,12,13,14,7,9,15,6,10,8,5,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:23ClO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5s6;s2s4s5;s5;s3s4s6;s9;s9;s11;s12;s1s13s14;s6;s7;s7;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4770967 0.2452410 0.2316699 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= 6105 NPrTT= 31214 LenC2= 5497 LenP2D= 18879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1088.03829425660 -1087.82266558469 0.215628671902 -1088.23527663072 -0.412611046030 -1088.31900469874 -0.083728068021 -1088.33392247589 -0.014917777140 -1088.34118949236 -0.007267016473 -1088.34178993463 -0.000600442276 -1088.34181177561 -0.000021840977 -1088.34181712581 -0.000005350199 -1088.34192978494 -0.000112659126 -1088.34192824589 0.000001539050 -1088.34193014161 -0.000001895726 -1088.34193013167 0.000000009944 -1088.34193014875 -0.000000017078 -1088.34193014959 -0.000000000839 -1088.34193014975 -0.000000000157 -1088.34193014981 -0.000000000064 -1088.34193014977 0.000000000040 -1088.34193015 18 1.084108445733e+03 -4.544594655147e+03 1.378728424435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699669. IVT= 112144 IEndB= 112144 NGot= 4160749568 MDV= 4044729500 LenX= 4044729500 LenY= 4044698783 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594547. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 3.36D+02 8.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 8.89D+01 1.51D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 6.02D-01 1.66D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 7.26D-04 4.12D-03. 62 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 1.70D-07 4.07D-05. 11 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 2.23D-11 3.87D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 3.53D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.329 -12.525 119.140 1.746 8.853 87.299 334.780 -50.326 264.523 6.812 26.530 154.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823.900S 2017-04-30T04:43:19.000+02:00 -100.71082 -18.77811 -18.77708 -14.06706 -10.04249 -10.04238 -9.97978 -9.96757 -9.95617 -9.95207 -9.94433 -9.93391 -9.93360 -9.93276 -9.93076 -9.18986 -7.01562 -7.00192 -7.00150 -0.99842 -0.98051 -0.89983 -0.83339 -0.81817 -0.77271 -0.70370 -0.69551 -0.64237 -0.63276 -0.58141 -0.57942 -0.56102 -0.53549 -0.49310 -0.47571 -0.45538 -0.43889 -0.43239 -0.41647 -0.40945 -0.40259 -0.40103 -0.38497 -0.37720 -0.37532 -0.36038 -0.34391 -0.33812 -0.31045 -0.30351 -0.29215 -0.27634 -0.26945 -0.25429 -0.24965 -0.23446 -0.22677 -0.09474 -0.06484 -0.06276 -0.03327 -0.02206 0.04808 0.05356 0.06572 0.06943 0.08206 0.09222 0.09801 0.10378 0.12325 0.13530 0.14110 0.14957 0.16658 0.17048 0.19371 0.20033 0.20209 0.20786 0.22813 0.24961 0.25125 0.25389 0.27114 0.27627 0.28829 0.29746 0.30692 0.30937 0.31832 0.32725 0.32956 0.33971 0.34210 0.34892 0.35736 0.36096 0.38075 0.38385 0.39001 0.40344 0.40793 0.41406 0.41447 0.42999 0.44807 0.46631 0.47126 0.47701 0.50279 0.50658 0.51045 0.52233 0.55199 0.57057 0.59861 0.60908 0.62306 0.64306 0.66855 0.68470 0.69745 0.71682 0.73008 0.75901 0.76632 0.78538 0.79423 0.80744 0.82813 0.82979 0.86260 0.86875 0.88652 0.92760 0.93900 0.94828 0.96623 0.98233 1.02595 1.04137 1.07503 1.11342 1.15689 1.16683 1.17564 1.20135 1.21770 1.31337 1.33090 1.38151 1.44713 1.64693 1.66742 5.86757 5.89852 5.90243 8.80065 22.26734 22.38091 22.43741 22.52351 22.53906 22.55117 22.59804 22.60299 22.66575 22.68083 22.75947 31.43826 41.51495 41.52185 217.70257 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 Cl O O N C C C C C C C C C C C H H H H H H H H -0.049555 -0.179989 -0.192105 -0.382654 0.039615 -0.361993 -0.531060 0.141297 0.448357 0.191953 -0.418494 -0.377417 -0.207575 -0.212768 -0.109059 0.289610 0.288593 0.263442 0.347130 0.245139 0.251086 0.258356 0.258091 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 Cl O O N C C C C C C C C C C C -0.049555 -0.179989 -0.192105 -0.035523 0.039615 -0.072383 0.020975 0.141297 0.448357 0.191953 -0.173355 -0.126331 0.050781 0.045322 -0.109059 0.00000 9.86222274e-02 -1.33264183e-01 8.31029217e-01 1.94329202e+02 -1.25253216e+01 1.19140302e+02 1.74580893e+00 8.85319595e+00 8.72990085e+01 -16.5421 -3.0307 -0.0025 -0.0024 -0.0014 2.7809 9.5469 52.1992 66.1716 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 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 -15.5923 52.1935 66.1673 147.4143 153.0282 176.0073 225.4606 279.3271 310.0152 330.0986 379.0247 406.7205 412.5278 460.8495 513.0961 566.1218 600.4539 614.8224 626.8798 686.9009 710.8993 715.5743 725.9880 753.3011 816.7337 829.3893 830.3657 854.5479 892.9849 931.9402 953.4663 966.8180 974.5384 999.5223 1014.2617 1072.2013 1073.9815 1097.1367 1111.9586 1132.9093 1185.2049 1214.1678 1233.0813 1277.1771 1294.5472 1319.7214 1363.3806 1375.2332 1392.2238 1464.3138 1488.0668 1582.4732 1605.0099 1666.8629 1699.2389 3103.7646 3138.2163 3149.8690 3171.3050 3176.0373 3189.6463 3213.3139 3551.0129 4.1931 8.9107 10.1314 9.8477 7.6095 6.1426 8.0560 5.7393 3.7727 6.6107 6.8862 3.2694 3.8767 6.6478 3.2022 4.5673 8.4592 5.5207 7.0474 1.3666 5.6621 3.6541 4.6021 3.9894 2.1135 1.5424 1.4287 2.0125 5.9608 4.6252 1.4093 1.3799 1.5506 3.2666 1.6901 2.0847 1.7298 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