Gaussian 09 GINC-KIMIK2022 CBGUSER 000146720 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15919999999994 0 1 AuxInfo=1/0/N:16,14,12,15,11,10,8,5,13,4,9,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2s4;s5;s7;s6;s3s10;s9;s11s13;s12s14;s8;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14894.inp" -scrdir="/scratch/" chk=000146720.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146720 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 10 10 11 11 12 12 13 14 14 15 16 6 7 9 24 25 13 26 27 6 8 9 7 8 10 12 11 17 14 13 18 15 19 16 20 15 16 21 22 23 1.347 1.347 1.4157 1.0084 1.0122 1.409 1.0113 1.0113 1.405 1.3986 1.4059 1.4052 1.3985 1.4058 1.3924 1.3923 1.0867 1.3917 1.3918 1.0887 1.397 1.0886 1.3971 1.0887 1.389 1.3891 1.0867 1.087 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 9 9 24 13 13 26 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 4 5 5 13 7 7 15 6 6 16 3 3 10 9 9 16 11 11 13 12 12 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 24 25 25 26 27 27 8 9 9 8 10 10 4 12 12 5 11 11 5 17 17 4 14 14 13 18 18 15 19 19 16 20 20 10 15 15 16 21 21 13 22 22 14 23 23 120.0876 122.3466 119.07 118.5831 120.048 120.07 119.8812 117.771 120.4527 121.7763 117.7731 120.4457 121.7812 121.9003 120.0585 118.0412 121.8952 120.0651 118.0397 120.5728 121.7459 117.6812 121.6568 117.9681 120.3751 120.3812 119.9509 119.6679 121.6667 119.7608 118.5725 121.6637 119.7716 118.5648 120.2418 120.2525 119.5057 119.5087 121.0887 119.4026 119.961 119.2377 120.8013 119.9587 119.9292 120.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 6 6 24 24 25 25 26 26 27 27 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 4 4 1 1 5 5 2 2 4 4 5 5 18 18 7 7 19 19 6 6 20 20 3 3 10 10 9 9 21 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 7 7 9 9 9 9 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 12 5 11 4 14 4 14 10 15 10 15 1 12 1 12 5 17 5 17 2 14 2 14 1 11 1 11 4 17 4 17 13 18 13 18 16 20 16 20 15 19 15 19 16 21 16 21 3 15 3 15 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 23 0.0154 -179.9948 -0.0156 179.9949 -0.1514 179.8858 -179.9561 0.0811 179.8711 -0.1906 0.196 -179.8657 -0.0099 -180.0 179.9903 0.0002 0.0047 179.9962 -179.9955 -0.0039 -179.962 -0.0001 0.0382 -179.9999 0.0103 -180.0 -179.99 -0.0003 -0.0049 -179.9967 179.9954 0.0035 0.0001 179.9784 179.9998 -0.0218 -179.9905 0.0072 -0.0002 179.9974 179.9902 -0.0013 0.0003 -179.9912 179.9633 -0.0245 0.0 -179.9878 179.9388 0.0 -0.0396 -179.9784 -0.0002 -179.9809 179.9914 0.0107 0.0001 179.9975 -179.9975 -0.0002 -179.9387 0.0417 0.0 179.9804 0.0 -179.9974 179.988 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6405 LenP2D= 21928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.57D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01484 0.01485 0.01572 0.01572 0.01916 0.02003 0.02059 0.02061 0.02068 0.02072 0.02107 0.02108 0.02126 0.02136 0.02154 0.02156 0.02159 0.02166 0.02182 0.02183 0.02198 0.02209 0.02217 0.02309 0.11604 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16030 0.16113 0.22043 0.22420 0.22646 0.23417 0.24053 0.24173 0.24692 0.24959 0.25001 0.25028 0.25609 0.34956 0.34969 0.34985 0.35161 0.35183 0.35210 0.35278 0.38512 0.39449 0.41801 0.42632 0.42780 0.43457 0.44014 0.44735 0.45135 0.45499 0.45619 0.45732 0.45762 0.45777 0.45873 0.46388 0.46808 0.46964 0.47075 0.49206 0.53939 0.54707 RFO step: Lambda=-4.32710948D-06. 1 2 0.00108965 0.00000063 0.00000048 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.59585 2.58261 2.63863 1.91552 1.91931 2.63701 1.91886 1.91936 2.77310 2.67330 2.75572 2.76233 2.68310 2.70604 2.71284 2.72208 2.07446 2.65565 2.65294 2.07511 2.61902 2.06798 2.63258 2.06542 2.73869 2.70059 2.07328 2.07423 2.07153 2.07320 2.13095 2.09277 2.05946 2.10860 2.11071 2.06387 2.05559 2.07078 2.15682 2.04014 2.08955 2.15350 2.13137 2.05956 2.09226 2.15322 2.06949 2.06048 2.11286 2.11630 2.05402 2.09827 2.10349 2.08143 2.10971 2.07870 2.09478 2.11336 2.04788 2.12194 2.08857 2.05628 2.13833 2.13292 2.07028 2.07999 2.11375 2.08418 2.08526 2.11329 2.09586 2.07404 2.11958 2.09287 2.07074 -0.00003 3.14152 -0.00006 3.14158 -0.00150 3.14025 -3.14133 0.00042 3.14059 -0.00121 0.00082 -3.14099 0.00011 -3.14143 -3.14150 0.00014 -0.00011 3.14136 3.14151 -0.00020 -3.14158 -0.00015 -0.00002 3.14142 0.00007 -3.14158 -3.14155 -0.00001 0.00003 -3.14145 -3.14154 0.00017 0.00003 3.14157 -3.14159 -0.00005 -3.14157 0.00000 -0.00002 3.14155 3.14152 -0.00004 -0.00003 -3.14159 3.14148 -0.00013 0.00005 -3.14156 3.14136 -0.00002 -0.00018 -3.14156 0.00004 -3.14152 -3.14159 0.00004 -0.00009 3.14158 3.14153 0.00001 -3.14140 0.00016 -0.00001 3.14154 0.00007 -3.14159 -3.14150 0.00002 0.00004 -0.00037 0.00018 0.00010 -0.00005 0.00014 0.00002 -0.00004 -0.00101 -0.00014 -0.00030 -0.00068 -0.00014 0.00001 -0.00014 0.00008 -0.00001 -0.00022 -0.00030 -0.00004 -0.00012 -0.00001 -0.00002 0.00001 0.00016 0.00003 -0.00007 -0.00008 -0.00010 0.00004 -0.00003 0.00005 -0.00001 -0.00005 0.00007 -0.00002 0.00017 0.00009 -0.00026 0.00006 0.00007 -0.00012 -0.00008 -0.00007 0.00015 -0.00002 -0.00009 0.00011 -0.00017 0.00007 0.00010 -0.00022 0.00020 0.00002 -0.00005 -0.00001 0.00006 -0.00006 -0.00007 0.00013 -0.00002 -0.00007 0.00008 0.00005 -0.00012 0.00007 -0.00002 0.00010 -0.00008 -0.00014 0.00018 -0.00005 -0.00023 0.00020 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00011 -0.00012 -0.00005 0.00001 -0.00025 0.00000 0.00004 -0.00028 -0.00019 0.00064 -0.00024 -0.00017 -0.00006 0.00019 0.00040 0.00002 -0.00032 -0.00036 0.00002 -0.00046 0.00002 -0.00035 -0.00003 0.00055 -0.00004 -0.00003 0.00002 0.00000 -0.00013 -0.00018 0.00055 -0.00036 0.00006 0.00039 -0.00045 -0.00007 -0.00027 0.00034 -0.00020 -0.00006 0.00025 -0.00001 -0.00026 0.00027 0.00017 -0.00019 0.00001 0.00023 -0.00001 -0.00022 -0.00018 0.00030 -0.00012 0.00020 -0.00032 0.00013 -0.00001 -0.00085 0.00086 -0.00010 -0.00079 0.00090 0.00050 -0.00038 -0.00012 0.00025 -0.00002 -0.00023 -0.00002 0.00072 -0.00070 -0.00003 0.00056 -0.00053 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00005 -0.00004 -0.00003 0.00009 0.00008 -0.00008 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00061 0.00046 0.00029 -0.00011 0.00044 0.00005 -0.00009 -0.00220 -0.00019 -0.00099 -0.00136 -0.00015 0.00010 -0.00034 0.00009 -0.00001 -0.00027 -0.00044 -0.00010 -0.00004 -0.00001 0.00020 0.00008 0.00026 0.00027 -0.00016 -0.00022 -0.00027 0.00010 -0.00013 0.00004 0.00009 -0.00032 0.00026 0.00006 0.00087 0.00023 -0.00109 0.00042 0.00015 -0.00058 -0.00034 -0.00008 0.00042 -0.00012 -0.00029 0.00042 -0.00093 0.00028 0.00065 -0.00087 0.00082 0.00005 -0.00039 0.00006 0.00033 -0.00021 -0.00020 0.00041 -0.00001 -0.00016 0.00016 -0.00005 -0.00041 0.00045 0.00005 0.00049 -0.00054 -0.00043 0.00065 -0.00022 -0.00074 0.00065 0.00008 -0.00002 0.00000 0.00002 0.00001 0.00024 0.00015 -0.00007 -0.00017 0.00021 0.00040 -0.00035 -0.00017 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00007 0.00003 -0.00006 0.00004 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 0.00002 -0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00008 0.00006 -0.00002 -0.00004 0.00017 -0.00001 0.00012 -0.00007 -0.00006 -0.00007 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00012 -0.00011 0.00006 0.00007 -0.00001 -0.00001 0.00001 0.00002 0.00023 -0.00072 0.00034 0.00023 -0.00010 0.00018 0.00005 -0.00005 -0.00248 -0.00038 -0.00035 -0.00161 -0.00032 0.00004 -0.00014 0.00048 0.00001 -0.00059 -0.00080 -0.00008 -0.00050 0.00001 -0.00015 0.00004 0.00081 0.00023 -0.00019 -0.00021 -0.00027 -0.00004 -0.00031 0.00058 -0.00027 -0.00026 0.00066 -0.00040 0.00080 -0.00005 -0.00075 0.00023 0.00010 -0.00033 -0.00035 -0.00034 0.00069 0.00005 -0.00048 0.00043 -0.00070 0.00027 0.00043 -0.00105 0.00112 -0.00007 -0.00019 -0.00027 0.00046 -0.00022 -0.00105 0.00127 -0.00011 -0.00095 0.00106 0.00045 -0.00078 0.00033 0.00030 0.00046 -0.00076 -0.00045 0.00137 -0.00092 -0.00076 0.00121 -0.00045 -0.00001 0.00000 0.00001 0.00001 0.00028 0.00019 -0.00012 -0.00021 0.00031 0.00048 -0.00043 -0.00026 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00007 0.00002 -0.00006 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00002 -0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00008 0.00006 -0.00001 -0.00003 0.00016 -0.00001 0.00011 -0.00006 -0.00005 -0.00006 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00012 -0.00011 0.00005 0.00006 -0.00001 0.00000 0.00001 0.00002 2.59608 2.58190 2.63897 1.91575 1.91920 2.63720 1.91891 1.91930 2.77062 2.67292 2.75537 2.76072 2.68278 2.70609 2.71269 2.72256 2.07448 2.65506 2.65213 2.07503 2.61852 2.06799 2.63243 2.06547 2.73949 2.70082 2.07309 2.07403 2.07126 2.07316 2.13064 2.09336 2.05919 2.10835 2.11137 2.06347 2.05638 2.07073 2.15607 2.04037 2.08964 2.15317 2.13102 2.05921 2.09295 2.15327 2.06901 2.06091 2.11216 2.11657 2.05445 2.09722 2.10461 2.08136 2.10951 2.07843 2.09524 2.11315 2.04683 2.12321 2.08846 2.05533 2.13940 2.13337 2.06950 2.08032 2.11405 2.08465 2.08449 2.11284 2.09723 2.07312 2.11881 2.09408 2.07029 -0.00004 3.14152 -0.00005 3.14158 -0.00122 3.14044 -3.14144 0.00022 3.14090 -0.00074 0.00038 -3.14125 0.00011 -3.14145 -3.14150 0.00013 -0.00009 3.14138 3.14152 -0.00020 3.14153 -0.00013 -0.00008 3.14144 0.00007 -3.14157 -3.14153 0.00002 0.00001 -3.14146 -3.14158 0.00013 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 -0.00003 3.14156 3.14153 -0.00005 -0.00002 3.14158 3.14156 -0.00007 0.00004 -3.14159 3.14152 -0.00003 -0.00007 3.14156 -0.00001 -3.14158 3.14158 0.00001 -0.00007 3.14158 3.14153 0.00000 -3.14152 0.00005 0.00003 -3.14159 0.00006 -3.14159 -3.14149 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001009 0.000135 0.005621 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.845248e-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 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 10 10 11 11 12 12 13 14 14 15 16 6 7 9 24 25 13 26 27 6 8 9 7 8 10 12 11 17 14 13 18 15 19 16 20 15 16 21 22 23 1.3737 1.3667 1.3963 1.0136 1.0157 1.3954 1.0154 1.0157 1.4675 1.4147 1.4583 1.4618 1.4198 1.432 1.4356 1.4405 1.0978 1.4053 1.4039 1.0981 1.3859 1.0943 1.3931 1.093 1.4493 1.4291 1.0971 1.0976 1.0962 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 9 9 24 13 13 26 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 2 2 4 5 5 13 7 7 15 6 6 16 3 3 10 9 9 16 11 11 13 12 12 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 24 25 25 26 27 27 8 9 9 8 10 10 4 12 12 5 11 11 5 17 17 4 14 14 13 18 18 15 19 19 16 20 20 10 15 15 16 21 21 13 22 22 14 23 23 118.7854 122.0947 119.9071 117.9981 120.8141 120.935 118.2508 117.7765 118.6469 123.5766 116.8915 119.7221 123.3864 122.1183 118.0039 119.8778 123.3704 118.5728 118.0569 121.0579 121.2552 117.6869 120.2219 120.5211 119.2571 120.8773 119.1006 120.0221 121.0867 117.3348 121.5784 119.6665 117.816 122.5175 122.207 118.6185 119.1745 121.1088 119.4149 119.4763 121.0825 120.0839 118.8336 121.443 119.9125 118.6445 -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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 6 6 24 24 25 25 26 26 27 27 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 4 4 1 1 5 5 2 2 4 4 5 5 18 18 7 7 19 19 6 6 20 20 3 3 10 10 9 9 21 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 7 7 9 9 9 9 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 12 5 11 4 14 4 14 10 15 10 15 1 12 1 12 5 17 5 17 2 14 2 14 1 11 1 11 4 17 4 17 13 18 13 18 16 20 16 20 15 19 15 19 16 21 16 21 3 15 3 15 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 -0.0015 179.9958 -0.0037 179.9991 -0.086 179.9231 -179.9849 0.0242 179.9427 -0.0696 0.0469 -179.9654 0.0064 -179.9908 -179.995 0.0078 -0.0062 179.9869 179.9952 -0.0116 180.0006 -0.0084 -0.0009 179.9901 0.0038 -179.999 -179.9976 -0.0004 0.0015 -179.9919 -179.9971 0.0096 0.0017 -180.0012 180.0002 -0.0026 -179.9986 0.0 -0.0012 179.9974 179.9959 -0.0023 -0.0015 180.0004 179.9936 -0.0074 0.0026 -179.9983 179.9866 -0.0011 -0.0106 180.0018 0.0021 -179.9959 180.0002 0.0022 -0.0049 179.999 179.9966 0.0005 -179.9889 0.0091 -0.0008 -180.0028 0.0042 -179.9996 -179.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:16,14,12,15,11,10,8,5,13,4,9,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2s4;s5;s7;s6;s3s10;s9;s11s13;s12s14;s8;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.869005 0.000000 5.577482 7.547882 0.000000 2.406009 2.463655 6.124983 0.000000 2.406061 4.283753 3.716770 2.429307 0.000000 1.347013 3.744768 6.377369 1.405046 2.764871 0.000000 1.346981 5.081721 4.230747 2.764908 1.405206 2.334097 0.000000 2.770134 2.885406 4.878501 1.398625 1.398459 2.400328 2.400348 0.000000 3.681545 1.415666 7.328282 1.405856 3.725593 2.439846 4.170188 2.450197 0.000000 3.681442 5.174554 2.428530 3.725560 1.405750 4.170043 2.439808 2.450019 4.900014 0.000000 2.373212 6.444343 3.703159 4.157212 2.398477 3.607880 1.392345 3.665241 5.562530 2.772100 0.000000 2.373217 4.187524 7.747163 2.398413 4.157239 1.392409 3.607882 3.665334 2.772204 5.562448 4.746202 0.000000 4.168470 6.527522 1.409050 4.856423 2.427357 4.996102 2.821699 3.716178 6.133869 1.391752 2.412265 6.354987 0.000000 4.168506 2.405990 8.546339 2.427309 4.856378 2.821704 4.996147 3.716257 1.391676 6.133771 6.354995 2.412358 7.283016 0.000000 3.658992 7.069597 2.426242 5.026866 2.786789 4.769692 2.435700 4.185001 6.409052 2.402145 1.397030 6.012362 1.388957 7.375912 0.000000 3.659021 3.681597 8.728208 2.786756 5.026894 2.435744 4.769734 4.185135 2.402214 6.409000 6.012386 1.397058 7.375941 1.389070 7.205111 0.000000 3.856318 2.584443 4.974735 2.176318 2.132716 3.404128 3.377641 1.086674 2.724228 2.653871 4.527581 4.567882 4.039876 4.108812 4.800360 4.857980 0.000000 4.566616 5.015749 2.654192 4.089841 2.165526 4.825992 3.424260 2.697015 5.046224 1.088681 3.860779 6.198604 2.149916 6.380298 3.388173 6.868810 2.438929 0.000000 2.616866 7.196176 4.567009 4.796883 3.391283 3.960739 2.151411 4.547658 6.174151 3.860523 1.088646 4.865383 3.388543 6.781492 2.142806 6.223229 5.487350 4.949197 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4.362866 3.757093 2.467720 0.000000 1.373664 3.798388 6.457211 1.467459 2.832211 0.000000 1.366660 5.164715 4.272370 2.812318 1.461760 2.358537 0.000000 2.858417 2.943598 4.960726 1.414652 1.419837 2.467702 2.455636 0.000000 3.789616 1.396303 7.490316 1.458262 3.825569 2.516304 4.267762 2.531716 0.000000 3.772860 5.310533 2.450792 3.798157 1.431977 4.261884 2.502579 2.510804 5.041880 0.000000 2.413663 6.579292 3.720753 4.252707 2.488455 3.671254 1.440462 3.765024 5.708121 2.849377 0.000000 2.408245 4.278103 7.859295 2.512600 4.267755 1.435572 3.660451 3.782620 2.881911 5.696938 4.821060 0.000000 4.243774 6.667706 1.395447 4.933680 2.466741 5.078806 2.877902 3.784324 6.278092 1.403873 2.468812 6.471546 0.000000 4.222225 2.432614 8.680097 2.470734 4.936918 2.849262 5.051304 3.788447 1.405307 6.257509 6.452297 2.461727 7.400648 0.000000 3.686825 7.202844 2.446407 5.100033 2.845466 4.819034 2.461160 4.263787 6.543137 2.460644 1.385924 6.079491 1.449250 7.465883 0.000000 3.680458 3.745108 8.834189 2.856777 5.108083 2.445669 4.803608 4.269818 2.468286 6.524607 6.076976 1.393101 7.476737 1.429091 7.262795 0.000000 3.955823 2.658208 5.086507 2.194951 2.160884 3.481669 3.448571 1.097759 2.804385 2.727073 4.643706 4.698266 4.123607 4.195507 4.903494 4.960783 0.000000 4.669436 5.168140 2.706821 4.164243 2.187671 4.928984 3.494050 2.756630 5.194447 1.098103 3.947479 6.350423 2.172399 6.520834 3.462041 7.004545 2.514142 0.000000 2.606603 7.289869 4.613871 4.860485 3.469392 3.977101 2.172594 4.624953 6.277085 3.943509 1.094329 4.877023 3.471718 6.826149 2.169513 6.227605 5.583955 5.041590 0.000000 2.602238 5.370923 8.238313 3.489671 4.870259 2.172510 3.965952 4.638384 3.974660 6.261250 4.877895 1.092974 6.843735 3.466274 6.226458 2.184563 5.627480 7.033101 4.686425 0.000000 5.318758 2.664747 9.637169 3.467346 5.926810 3.946158 6.130675 4.689791 2.166344 7.194444 7.540245 3.444103 8.392917 1.097133 8.526649 2.188382 4.921962 7.356142 7.923174 4.363010 0.000000 4.568686 8.300064 2.660062 6.170551 3.942964 5.789491 3.456724 5.361424 7.620274 3.446120 2.156547 6.976796 2.199879 8.501655 1.097638 8.216936 5.984054 4.358943 2.509258 7.006746 9.573003 0.000000 4.565449 4.609499 9.883487 3.952716 6.178507 3.442875 5.776535 5.366005 3.445899 7.601516 6.979096 2.159973 8.514504 2.178513 8.219523 1.096206 6.040424 8.099223 7.014119 2.527451 2.494452 9.133686 0.000000 5.123523 1.013647 7.069424 2.698896 4.014462 4.151520 5.057446 2.640084 2.116875 4.733906 6.403345 4.900355 6.129448 3.361101 6.841673 4.579263 2.006843 4.423579 7.228002 5.976573 3.676822 7.934057 5.514355 0.000000 5.847391 1.015653 8.708106 3.396155 5.378237 4.609802 6.146184 3.959167 2.096518 6.309624 7.570157 4.856796 7.675103 2.637148 8.217015 4.060082 3.624788 6.114565 8.248814 5.937709 2.430886 9.314000 4.746023 1.739433 0.000000 6.183391 8.674229 1.015416 7.037135 4.569467 7.136920 4.847440 5.852337 8.366602 3.367391 4.020762 8.499599 2.104764 9.505098 2.640248 9.557069 6.056516 3.717823 4.743072 8.775230 10.492438 2.415333 10.579669 8.050950 9.667837 0.000000 6.255267 7.677421 1.015681 6.462558 4.107192 6.917450 4.896209 5.115951 7.628825 2.684551 4.563342 8.346652 2.106200 8.901200 3.378647 9.209032 5.021011 2.509994 5.521753 8.829581 9.794858 3.674474 10.284437 6.923003 8.623373 1.743275 0.000000 1.3406663 0.3162638 0.2558975 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6373 LenP2D= 21730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.87D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.117794900604 -665.206453653824 -0.088658753220 -665.304221403588 -0.097767749764 -665.280962663508 0.023258740081 -665.351644511544 -0.070681848037 -665.358947199265 -0.007302687720 -665.359467794641 -0.000520595376 -665.359592242017 -0.000124447377 -665.359595196696 -0.000002954679 -665.359415164656 0.000180032041 -665.359414947163 0.000000217492 -665.359415484831 -0.000000537668 -665.359415613874 -0.000000129043 -665.359415672936 -0.000000059062 -665.359415678887 -0.000000005950 -665.359415679005 -0.000000000118 -665.359415679057 -0.000000000052 -665.359415679041 0.000000000016 -665.359415679 18 6.631450230129e+02 -3.531349382111e+03 1.211449824430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.86511910e-01 -1.88017421e+00 -4.48905587e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003413332 0.031594344 -0.000020609 0.002688080 0.014337764 -0.000028977 -0.009551829 0.008975628 -0.000064355 0.020128933 -0.032897369 -0.000026770 0.000338054 -0.033215542 -0.000028007 0.004926673 0.013514752 0.000017854 -0.018123506 0.013421901 0.000015004 -0.001820655 -0.008471947 0.000008222 -0.030694069 -0.040214323 0.000046688 0.008110021 -0.008718765 -0.000015292 0.040618322 0.019896523 0.000003520 -0.033582676 0.030225294 0.000006561 0.019830096 -0.047292414 0.000091929 -0.007410245 -0.016039480 -0.000003641 -0.012665438 0.042106710 0.000002393 0.010183788 0.024796365 0.000000308 -0.000081420 -0.006303992 0.000002664 -0.000792985 -0.005888375 -0.000004159 -0.003857890 0.003763132 -0.000002130 0.004436854 0.003487830 0.000000434 -0.004599605 -0.005424828 -0.000003384 0.005790855 0.002743046 -0.000004736 -0.004813810 0.003711392 -0.000000165 0.003191175 -0.003143705 -0.000003692 -0.001977691 -0.001559719 0.000001716 0.004136198 -0.000283187 0.000000258 0.002179439 -0.003121036 0.000008365 0.047292414 0.014690485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -665.379052501412 -665.379096535081 -0.000044033669 -665.379069953611 0.000026581470 -665.379100014733 -0.000030061122 -665.379045659990 0.000054354743 -665.379045600814 0.000000059175 -665.379045797521 -0.000000196706 -665.379045927224 -0.000000129703 -665.379045979363 -0.000000052139 -665.379045980641 -0.000000001277 -665.379045980744 -0.000000000103 -665.379045980747 -0.000000000003 -665.379045981 12 6.620146380035e+02 -3.495917745239e+03 1.194446745750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.013751 -14.008282 -13.979558 -9.954626 -9.948373 -9.928446 -9.925719 -9.914636 -9.913358 -9.910355 -9.909085 -9.901388 -9.895526 -9.894514 -9.889947 -9.878149 -0.853250 -0.844466 -0.837692 -0.757248 -0.741327 -0.716022 -0.670290 -0.664368 -0.638819 -0.591309 -0.567133 -0.543731 -0.534230 -0.509321 -0.486216 -0.476968 -0.468815 -0.457346 -0.423744 -0.411666 -0.405152 -0.387689 -0.379334 -0.366129 -0.362251 -0.358754 -0.350884 -0.338653 -0.313786 -0.311530 -0.307556 -0.295267 -0.274350 -0.258994 -0.235530 -0.209133 -0.189315 -0.180214 -0.151305 -0.084529 -0.032539 -0.015839 0.011947 0.031667 0.047880 0.053302 0.090723 0.099489 0.105930 0.108281 0.123087 0.141032 0.149830 0.152941 0.160219 0.166215 0.170577 0.180336 0.201683 0.209210 0.214852 0.231635 0.239443 0.244135 0.253710 0.264802 0.265305 0.274098 0.276762 0.288973 0.298257 0.306195 0.312179 0.322752 0.327233 0.333556 0.347386 0.351645 0.362303 0.363280 0.373502 0.377536 0.379254 0.382089 0.392043 0.401608 0.402297 0.403632 0.411349 0.423712 0.427847 0.430416 0.436453 0.445758 0.452989 0.463019 0.467659 0.469066 0.494925 0.496816 0.513586 0.534859 0.538466 0.558654 0.571000 0.587820 0.592383 0.613655 0.619719 0.636013 0.653651 0.665338 0.687857 0.696885 0.705124 0.719601 0.743875 0.764354 0.788491 0.804060 0.826543 0.850521 0.872742 0.902857 0.932152 0.945866 0.954407 0.967117 0.976263 0.998737 1.010468 1.022082 1.032455 1.070580 1.098932 1.121680 1.137346 1.149334 1.167157 1.195676 1.206644 1.211546 1.261621 1.323819 1.376961 1.398524 1.413855 1.463850 1.474648 1.552369 22.265351 22.439631 22.527378 22.571003 22.580783 22.626258 22.652169 22.688190 22.689543 22.724895 22.768095 22.786513 22.803881 31.487056 31.495372 31.596232 22.047044 22.046959 22.045449 15.957400 15.956517 15.953480 15.953898 15.953427 15.953218 15.953203 15.954815 15.954109 15.953899 15.956012 15.954849 15.954152 1.768707 1.854627 1.881874 1.585764 1.699205 1.566493 1.647320 1.723996 1.726915 1.563178 1.578486 1.431132 1.524412 1.513981 1.301101 1.359079 1.384138 1.523245 1.405300 1.540706 1.408266 1.336987 1.277622 0.979776 1.416282 1.441782 1.548726 1.053883 1.414932 1.244088 1.416623 1.553585 1.156018 1.211121 1.292109 1.295932 1.902833 1.450598 1.478064 1.534382 1.523616 1.501971 1.580618 1.696909 1.314340 1.287685 1.147873 1.180651 1.253707 1.803947 1.315354 1.248429 1.206271 1.891018 1.452446 1.356525 1.484945 1.436691 1.680074 1.444994 1.253621 1.036933 1.425169 1.761570 1.346237 1.350818 1.801293 1.091968 1.080240 1.303683 1.315824 1.551688 1.428062 1.500212 1.923370 1.428854 1.390420 2.164988 1.727994 1.862067 1.473836 2.069752 1.461141 1.669066 2.138647 1.550044 1.851445 2.146352 2.315818 2.090364 2.488523 1.518780 2.414897 2.077735 2.050021 1.719730 1.632105 2.279610 2.279874 1.561575 2.506366 2.749425 1.817624 1.819895 2.521193 1.544882 2.072343 1.973138 2.195803 2.870017 3.021071 3.099717 2.751409 2.746129 2.038679 2.542698 2.377779 2.194615 2.422611 2.268548 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15976 0.83024 0.88486 0.78081 0.92504 1.15668 0.83612 -0.12039 0.28398 0.28833 1.15901 0.83142 0.80944 0.75722 0.98101 0.95086 1.22593 0.22562 0.19487 0.56759 1.15902 0.83142 0.81031 0.75840 0.95473 0.97518 1.22540 0.19862 0.21874 0.57075 1.17429 0.81385 0.74923 0.43988 0.90784 0.91200 0.80237 -0.14245 -0.14110 0.22668 1.17434 0.81383 0.75579 0.40860 0.92809 0.91102 0.77145 -0.18932 -0.27387 0.20309 1.17438 0.81381 0.76487 0.41301 0.89901 0.89867 0.77878 0.01024 0.09065 0.21976 1.17435 0.81383 0.76296 0.40893 0.89749 0.90095 0.78775 0.03853 0.15374 0.22142 1.17433 0.81392 0.74581 0.57804 0.92505 0.92871 0.77009 0.02121 0.20091 0.26587 1.17440 0.81395 0.76441 0.34193 0.94858 0.82675 0.78613 -0.16530 -0.03588 0.19007 1.17423 0.81411 0.73532 0.56729 0.89856 0.91483 0.84264 0.18510 0.20578 0.28680 1.17441 0.81399 0.75665 0.53987 0.91431 0.95014 0.74210 0.00905 0.16500 0.22816 1.17434 0.81407 0.74916 0.53623 0.90344 0.93808 0.78539 0.04508 0.18276 0.25009 1.17443 0.81406 0.76671 0.32322 0.86100 0.91748 0.77867 -0.10071 -0.24045 0.18637 1.17429 0.81416 0.74013 0.55506 0.90754 0.90993 0.82362 0.12138 0.13511 0.28215 1.17436 0.81409 0.74771 0.57047 0.94067 0.89334 0.78717 0.17806 0.04734 0.26748 1.17442 0.81414 0.75548 0.53311 0.94135 0.91213 0.74901 0.08722 -0.01926 0.25277 0.51984 0.27489 0.51509 0.26523 0.51239 0.22688 0.51316 0.22702 0.51535 0.27318 0.51474 0.26562 0.51640 0.26340 0.49738 0.19234 0.49532 0.19627 0.49542 0.19591 0.49543 0.19786 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.025433 -0.702990 -0.702567 0.257413 0.496982 -0.063181 -0.159968 -0.423934 0.354964 -0.624675 -0.293677 -0.378648 0.519217 -0.463356 -0.420678 -0.200361 0.205267 0.219678 0.260734 0.259826 0.211478 0.219639 0.220201 0.310282 0.308403 0.308672 0.306713 0.00000 9.88003705e-01 -1.92226219e+00 -2.18003529e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5113 -4.8859 -0.0055 5.4935 -58.3298 -78.4034 -101.6001 2.7481 -0.0092 0.0148 21.1146 1.0410 -22.1557 2.7481 -0.0092 0.0148 96.1671 -39.4420 0.0107 -5.7038 -35.9438 -0.0947 -0.6940 6.3829 -0.0358 -0.0097 -3082.2811 -923.0760 -111.6275 -23.8817 -0.3916 35.2449 0.0778 0.0681 -0.0609 -670.0593 -841.0904 -228.0317 0.1591 0.0695 -0.0922 0 -665.379046 8.564E-9 2.428E-4 15.698218,0.7739694,-16.4721874,2.0431649,-0.0068373,0.0110212 C01 [X(C13H11N3)] 0.9880037 -1.9222622 -0.00218 @ 0.000363843 -0.000183959 -0.000000603 -0.000034383 -0.000132376 -0.000010885 0.000083375 -0.000107192 -0.000021190 0.000123774 0.001049504 -0.000001002 -0.000237459 0.000838056 -0.000003515 -0.000355972 -0.000977870 0.000000022 -0.000284128 -0.000586704 -0.000000427 -0.000034336 -0.000234654 0.000000252 -0.000022854 0.000395889 0.000008208 0.000282792 -0.000011133 0.000000474 0.000212552 0.000000222 0.000000552 0.000122536 -0.000149726 0.000000935 -0.000505280 -0.000228828 0.000016108 0.000285441 -0.000246642 -0.000000151 0.000022961 0.000402295 -0.000003178 -0.000197794 0.000275081 -0.000001568 -0.000017321 0.000010725 -0.000000770 -0.000035883 0.000037676 -0.000000037 -0.000094732 -0.000011879 0.000000162 0.000076344 0.000009599 -0.000000451 0.000022615 0.000110946 0.000000036 -0.000010827 -0.000139800 -0.000000409 0.000041821 -0.000119440 0.000000172 0.000088078 -0.000051188 0.000003507 0.000057097 -0.000004333 0.000002341 0.000006721 0.000018865 0.000006100 0.000041018 0.000036868 0.000005317 198.15919999999994 AuxInfo=1/0/N:16,14,12,15,11,10,8,5,13,4,9,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2s4;s5;s7;s6;s3s10;s9;s11s13;s12s14;s8;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146720 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:16,14,12,15,11,10,8,5,13,4,9,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2s4;s5;s7;s6;s3s10;s9;s11s13;s12s14;s8;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1152.inp" -scrdir="/scratch/" chk=000146720-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146720 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001066 0.000244 0.004404 0.001398 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.953753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.0773003743 182 428 182 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:16,14,12,15,11,10,8,5,13,4,9,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2s4;s5;s7;s6;s3s10;s9;s11s13;s12s14;s8;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958348 0.000000 5.637398 7.723645 0.000000 2.486738 2.475077 6.210394 0.000000 2.490421 4.362865 3.757094 2.467719 0.000000 1.373664 3.798388 6.457211 1.467459 2.832211 0.000000 1.366659 5.164715 4.272371 2.812318 1.461760 2.358537 0.000000 2.858417 2.943598 4.960726 1.414651 1.419837 2.467702 2.455636 0.000000 3.789616 1.396302 7.490316 1.458263 3.825568 2.516304 4.267762 2.531716 0.000000 3.772860 5.310532 2.450792 3.798156 1.431977 4.261883 2.502579 2.510804 5.041880 0.000000 2.413663 6.579292 3.720754 4.252707 2.488455 3.671253 1.440461 3.765025 5.708121 2.849377 0.000000 2.408246 4.278103 7.859295 2.512600 4.267755 1.435573 3.660451 3.782620 2.881911 5.696938 4.821060 0.000000 4.243774 6.667706 1.395447 4.933680 2.466741 5.078806 2.877902 3.784324 6.278092 1.403874 2.468812 6.471546 0.000000 4.222225 2.432613 8.680097 2.470734 4.936918 2.849262 5.051304 3.788446 1.405306 6.257508 6.452297 2.461728 7.400648 0.000000 3.686825 7.202844 2.446407 5.100033 2.845466 4.819034 2.461160 4.263787 6.543137 2.460644 1.385925 6.079492 1.449250 7.465883 0.000000 3.680458 3.745108 8.834189 2.856777 5.108083 2.445670 4.803608 4.269818 2.468286 6.524606 6.076976 1.393101 7.476737 1.429091 7.262795 0.000000 3.955822 2.658208 5.086508 2.194951 2.160884 3.481669 3.448571 1.097759 2.804384 2.727073 4.643706 4.698266 4.123608 4.195506 4.903494 4.960782 0.000000 4.669435 5.168140 2.706822 4.164243 2.187671 4.928983 3.494050 2.756630 5.194447 1.098103 3.947480 6.350423 2.172399 6.520834 3.462041 7.004544 2.514142 0.000000 2.606603 7.289869 4.613872 4.860485 3.469392 3.977101 2.172594 4.624953 6.277085 3.943510 1.094329 4.877023 3.471717 6.826150 2.169512 6.227605 5.583956 5.041589 0.000000 2.602238 5.370923 8.238313 3.489672 4.870259 2.172511 3.965952 4.638384 3.974660 6.261250 4.877895 1.092974 6.843736 3.466275 6.226459 2.184563 5.627480 7.033101 4.686425 0.000000 5.318758 2.664747 9.637169 3.467346 5.926810 3.946158 6.130675 4.689791 2.166344 7.194444 7.540245 3.444103 8.392917 1.097133 8.526650 2.188382 4.921962 7.356142 7.923175 4.363010 0.000000 4.568686 8.300064 2.660063 6.170551 3.942965 5.789490 3.456724 5.361425 7.620275 3.446121 2.156547 6.976796 2.199879 8.501655 1.097638 8.216936 5.984055 4.358944 2.509258 7.006746 9.573003 0.000000 4.565450 4.609498 9.883488 3.952716 6.178507 3.442876 5.776536 5.366005 3.445899 7.601516 6.979097 2.159974 8.514505 2.178514 8.219523 1.096207 6.040424 8.099223 7.014120 2.527452 2.494452 9.133686 0.000000 5.123524 1.013647 7.069424 2.698896 4.014462 4.151520 5.057446 2.640085 2.116875 4.733906 6.403345 4.900356 6.129448 3.361101 6.841673 4.579264 2.006843 4.423579 7.228003 5.976574 3.676823 7.934057 5.514355 0.000000 5.847392 1.015654 8.708107 3.396155 5.378237 4.609802 6.146184 3.959167 2.096518 6.309624 7.570157 4.856796 7.675103 2.637147 8.217016 4.060083 3.624788 6.114565 8.248814 5.937710 2.430886 9.314001 4.746023 1.739433 0.000000 6.183390 8.674229 1.015416 7.037135 4.569467 7.136919 4.847439 5.852337 8.366602 3.367392 4.020762 8.499599 2.104763 9.505098 2.640247 9.557068 6.056516 3.717823 4.743072 8.775230 10.492438 2.415333 10.579669 8.050950 9.667837 0.000000 6.255266 7.677421 1.015680 6.462558 4.107192 6.917449 4.896209 5.115951 7.628825 2.684551 4.563342 8.346652 2.106200 8.901199 3.378647 9.209032 5.021011 2.509995 5.521752 8.829582 9.794858 3.674474 10.284437 6.923003 8.623373 1.743274 0.000000 C13H11N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:16,14,12,15,11,10,8,5,13,4,9,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s2s4;s5;s7;s6;s3s10;s9;s11s13;s12s14;s8;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3406663 0.3162638 0.2558975 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= 7021 NPrTT= 36415 LenC2= 6373 LenP2D= 21730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.87D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.152393114809 -665.235942416926 -0.083549302117 -665.339227742105 -0.103285325179 -665.343316950893 -0.004089208787 -665.373759539980 -0.030442589088 -665.378568266167 -0.004808726187 -665.379070997894 -0.000502731727 -665.379095661844 -0.000024663949 -665.379099435900 -0.000003774056 -665.379047322078 0.000052113822 -665.379047154925 0.000000167153 -665.379047573321 -0.000000418395 -665.379047649739 -0.000000076418 -665.379047677690 -0.000000027952 -665.379047680454 -0.000000002764 -665.379047680577 -0.000000000122 -665.379047680589 -0.000000000012 -665.379047681 17 6.620146329486e+02 -3.495917685010e+03 1.194446704007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741766. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 1.37D+03 2.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 2.30D+02 2.00D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 1.39D+00 1.45D-01. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 8.14D-04 3.66D-03. 63 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 8.75D-08 3.04D-05. 13 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 1.55D-11 2.88D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 3.56D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.366 3.152 176.335 0.010 0.012 63.728 735.726 -3.943 444.997 0.017 0.032 95.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.600S 2017-07-20T15:39:31.000+02:00 -14.01375 -14.00828 -13.97956 -9.95463 -9.94837 -9.92845 -9.92572 -9.91464 -9.91336 -9.91036 -9.90909 -9.90139 -9.89553 -9.89451 -9.88995 -9.87815 -0.85325 -0.84447 -0.83769 -0.75725 -0.74133 -0.71602 -0.67029 -0.66437 -0.63882 -0.59131 -0.56713 -0.54373 -0.53423 -0.50932 -0.48622 -0.47697 -0.46881 -0.45735 -0.42374 -0.41167 -0.40515 -0.38769 -0.37933 -0.36613 -0.36225 -0.35875 -0.35088 -0.33865 -0.31379 -0.31153 -0.30756 -0.29527 -0.27435 -0.25899 -0.23553 -0.20913 -0.18931 -0.18021 -0.15131 -0.08453 -0.03254 -0.01584 0.01195 0.03167 0.04788 0.05330 0.09072 0.09949 0.10593 0.10828 0.12309 0.14103 0.14983 0.15294 0.16022 0.16621 0.17058 0.18034 0.20168 0.20921 0.21485 0.23164 0.23944 0.24414 0.25371 0.26480 0.26531 0.27410 0.27676 0.28897 0.29826 0.30620 0.31218 0.32275 0.32723 0.33356 0.34739 0.35164 0.36230 0.36328 0.37350 0.37754 0.37925 0.38209 0.39204 0.40161 0.40230 0.40363 0.41135 0.42371 0.42785 0.43042 0.43645 0.44576 0.45299 0.46302 0.46766 0.46907 0.49493 0.49682 0.51359 0.53486 0.53847 0.55865 0.57100 0.58782 0.59238 0.61365 0.61972 0.63601 0.65365 0.66534 0.68786 0.69688 0.70512 0.71960 0.74388 0.76435 0.78849 0.80406 0.82654 0.85052 0.87274 0.90286 0.93215 0.94587 0.95441 0.96712 0.97626 0.99874 1.01047 1.02208 1.03245 1.07058 1.09893 1.12168 1.13735 1.14933 1.16716 1.19568 1.20664 1.21155 1.26162 1.32382 1.37696 1.39852 1.41385 1.46385 1.47465 1.55237 22.26535 22.43963 22.52738 22.57100 22.58078 22.62626 22.65217 22.68819 22.68954 22.72489 22.76809 22.78651 22.80388 31.48706 31.49537 31.59623 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.025435 -0.702988 -0.702561 0.257409 0.496980 -0.063181 -0.159970 -0.423932 0.354961 -0.624670 -0.293674 -0.378648 0.519210 -0.463353 -0.420678 -0.200359 0.205267 0.219679 0.260734 0.259826 0.211479 0.219638 0.220200 0.310282 0.308403 0.308670 0.306712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C C C C C C C C C C -0.025435 -0.084302 -0.087179 0.257409 0.496980 -0.063181 -0.159970 -0.218665 0.354961 -0.404992 -0.032940 -0.118822 0.519210 -0.251875 -0.201040 0.019841 0.00000 9.77983811e-01 1.92738176e+00 2.17975326e-03 3.30365894e+02 3.15169580e+00 1.76335057e+02 9.60554911e-03 1.24858570e-02 6.37283681e+01 -0.0006 -0.0003 0.0006 4.6909 6.3435 7.0607 60.2089 85.1093 151.7158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.2054 85.1088 151.7144 175.0366 232.4947 241.9409 263.4533 300.2395 341.8939 342.0105 348.7720 380.6842 403.8994 409.6580 423.6622 465.7956 466.9492 510.4583 519.2584 535.0036 588.0778 597.3416 645.2629 646.2221 695.3994 737.9025 760.1415 773.3986 815.3498 830.4202 831.2038 833.8065 845.8470 869.7971 898.2909 942.7496 967.2779 972.4283 979.0764 1040.9726 1069.6634 1097.7094 1139.3637 1165.3631 1215.4626 1230.2236 1248.3174 1274.3098 1306.7879 1336.2419 1347.7639 1383.7797 1387.4334 1415.2310 1447.5536 1473.1345 1497.4433 1537.3565 1565.7931 1577.9163 1611.7804 1638.1707 1641.4075 1652.3108 3103.3226 3106.7947 3116.1189 3118.2290 3140.4567 3164.2587 3175.6224 3566.7041 3577.3034 3707.1503 3716.9420 3.7102 4.3376 3.5262 4.4789 3.3046 2.1027 2.1572 3.8636 1.6026 5.2975 1.4389 1.3541 1.2437 3.5996 3.1976 2.7338 3.7558 5.6225 6.2743 3.8245 3.2302 7.5447 3.6568 6.0408 6.9764 1.7307 6.0093 1.9625 2.2145 5.3395 1.9162 1.7737 4.3300 1.5029 2.0098 2.7460 1.3163 1.3441 2.1693 1.6042 2.1225 1.5567 1.3307 1.1724 1.5034 2.2154 2.4824 1.7919 2.6562 3.2800 3.1973 2.4183 4.3005 5.7483 3.9462 4.4635 4.0196 7.0074 6.7909 5.0229 5.9641 1.4462 1.2035 3.2295 1.0905 1.0903 1.0875 1.0891 1.0923 1.0957 1.0966 1.0449 1.0453 1.1040 1.1029 0.0079 0.0185 0.0478 0.0808 0.1052 0.0725 0.0882 0.2052 0.1104 0.3651 0.1031 0.1156 0.1195 0.3559 0.3382 0.3495 0.4825 0.8632 0.9967 0.6450 0.6582 1.5861 0.8971 1.4863 1.9877 0.5552 2.0458 0.6916 0.8674 2.1695 0.7800 0.7266 1.8253 0.6699 0.9555 1.4380 0.7256 0.7488 1.2252 1.0242 1.4308 1.1052 1.0177 0.9381 1.3086 1.9754 2.2792 1.7144 2.6725 3.4506 3.4218 2.7283 4.8774 6.7833 4.8719 5.7071 5.3105 9.7578 9.8095 7.3685 9.1287 2.2867 1.9104 5.1948 6.1879 6.2002 6.2216 6.2392 6.3469 6.4636 6.5157 7.8319 7.8812 8.9391 8.9774 0.5502 8.1447 6.7347 2.9335 11.8714 34.1751 39.5750 3.2608 2.7162 1.4776 319.1778 26.6505 161.6863 0.4484 0.3434 5.8131 4.1336 2.7284 5.6539 0.0054 0.4223 7.8387 1.8454 1.4445 2.5865 35.8386 2.4254 14.5158 19.8407 4.4536 28.4765 57.7643 7.0153 0.0037 60.0535 2.7895 2.6924 0.6687 2.4669 4.6223 5.0977 25.5266 33.8083 3.9851 30.5769 1.0178 16.3150 0.9798 61.5238 36.0614 24.7177 30.8149 3.0410 5.2390 58.0390 47.1152 119.6747 7.6180 65.5673 51.3574 3.5004 117.3931 171.7905 423.4532 5.0102 40.1875 29.5968 23.2137 30.4751 14.0642 18.6630 123.1018 58.0609 21.4534 17.9014 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.19 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 0.21 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 -0.29 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 -0.15 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