Gaussian 09 GINC-KIMIK2063 CBGUSER 000145773 EM64L-G09RevD.01 21-Jul-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 130.087 0 1 AuxInfo=1/0/N:9,10,6,8,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:;;;;s1;s2s3s6;s4s5s6;s1s2;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20924.inp" -scrdir="/scratch/" chk=000145773.chk nprocshared=4 mem=3GB #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 000145773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 9 10 6 9 11 7 9 7 10 8 10 8 14 15 7 8 12 13 1.3659 1.3699 1.0115 1.3716 1.3159 1.3548 1.3504 1.3519 1.3545 1.4047 1.011 1.0108 1.3885 1.3809 1.0807 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 8 8 8 14 1 1 7 2 2 3 4 4 5 1 1 2 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 9 10 10 14 15 15 7 8 8 3 6 6 5 6 6 2 12 12 4 13 13 107.3972 126.4906 126.1122 104.6475 112.3944 117.4397 119.1117 120.6586 120.2296 104.6687 134.5244 120.8069 126.173 111.1233 122.7037 120.8389 117.8234 121.3378 112.1633 121.8572 125.9794 128.8319 115.6547 115.5134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 11 11 9 9 7 7 10 10 7 7 10 10 8 8 14 14 15 15 1 1 8 8 1 1 7 7 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 9 9 7 7 10 10 8 8 10 10 8 8 8 8 7 7 7 7 8 8 8 8 7 8 7 8 2 12 2 12 3 6 1 12 2 6 4 13 5 6 3 13 4 6 4 6 2 3 2 3 4 5 4 5 -0.0024 -179.9914 179.9879 -0.001 0.0044 179.9982 -179.986 0.0078 179.9876 0.0027 -0.0043 -179.9978 -179.9967 -0.0135 0.0143 -179.997 180.0 -0.0047 -0.0054 -179.9941 0.0195 -179.9757 179.9736 -0.0215 -0.0001 -179.9856 179.9907 0.0052 179.9922 -0.0125 0.0047 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2409 LenP2D= 9136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01630 0.01630 0.02068 0.02116 0.02182 0.02224 0.02239 0.02300 0.02317 0.02319 0.02333 0.02411 0.12852 0.16000 0.16001 0.16038 0.16068 0.21634 0.23438 0.23851 0.24998 0.25890 0.30136 0.35513 0.35959 0.40491 0.40829 0.45317 0.45752 0.45804 0.45883 0.46832 0.48893 0.50099 0.51784 0.52473 0.55115 0.56894 0.63009 RFO step: Lambda=-3.00701249D-06. 1 2 0.00078355 0.00000080 0.00000064 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.65313 2.64862 1.92480 2.66641 2.53306 2.59177 2.56634 2.58413 2.59748 2.60998 1.92494 1.91856 2.71216 2.69058 2.05683 2.06740 1.85958 2.23230 2.19131 1.82848 1.97601 2.07053 2.04430 2.15016 2.08873 1.83611 2.37606 2.07101 2.20811 1.92327 2.15181 2.04488 2.05950 2.17880 1.97735 2.12937 2.17647 2.23751 2.03367 2.01201 0.00002 -3.14156 3.14152 -0.00006 -0.00004 -3.14159 -3.14155 0.00009 3.14155 -0.00004 0.00005 -3.14159 -3.14155 0.00003 -0.00006 -3.14155 3.14157 0.00000 0.00004 3.14154 0.00003 -3.14159 3.14127 -0.00035 0.00001 -3.14157 -3.14159 0.00001 3.14155 -0.00001 -0.00002 -3.14159 -0.00034 -0.00033 -0.00002 0.00027 -0.00025 -0.00044 0.00026 0.00043 -0.00031 0.00034 0.00008 -0.00012 -0.00039 -0.00046 -0.00004 0.00000 -0.00008 -0.00002 0.00010 -0.00019 0.00008 -0.00016 -0.00005 0.00005 0.00001 0.00017 -0.00024 0.00007 0.00002 -0.00010 0.00008 -0.00024 0.00005 0.00019 0.00020 -0.00016 -0.00004 -0.00012 0.00010 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00022 -0.00005 0.00056 -0.00006 -0.00021 -0.00011 0.00061 -0.00006 -0.00014 0.00007 -0.00003 -0.00031 -0.00019 0.00003 0.00001 0.00015 0.00016 -0.00031 0.00030 0.00001 0.00017 -0.00081 0.00090 -0.00009 0.00021 0.00014 -0.00035 -0.00012 -0.00041 0.00053 -0.00032 -0.00002 0.00034 -0.00025 0.00009 0.00016 -0.00034 0.00043 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00076 -0.00055 0.00000 0.00063 -0.00040 -0.00093 0.00058 0.00074 -0.00051 0.00074 0.00020 -0.00027 -0.00072 -0.00089 -0.00012 -0.00001 -0.00075 -0.00009 0.00084 -0.00103 0.00027 -0.00050 -0.00026 0.00020 0.00006 0.00061 -0.00085 0.00024 0.00005 0.00001 -0.00006 -0.00117 0.00021 0.00096 0.00116 -0.00092 -0.00024 -0.00017 0.00032 -0.00015 -0.00005 -0.00004 0.00000 0.00001 0.00011 0.00001 0.00006 -0.00004 0.00006 0.00009 -0.00012 -0.00001 -0.00002 -0.00005 0.00011 -0.00015 0.00003 0.00003 -0.00010 0.00015 0.00000 0.00000 0.00006 0.00006 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00064 -0.00077 -0.00005 0.00119 -0.00046 -0.00114 0.00047 0.00135 -0.00057 0.00060 0.00027 -0.00030 -0.00102 -0.00108 -0.00009 0.00000 -0.00061 0.00007 0.00054 -0.00073 0.00029 -0.00032 -0.00108 0.00110 -0.00003 0.00082 -0.00070 -0.00011 -0.00007 -0.00040 0.00047 -0.00149 0.00019 0.00131 0.00092 -0.00083 -0.00008 -0.00051 0.00075 -0.00024 -0.00004 -0.00005 0.00001 0.00001 0.00010 0.00000 0.00005 -0.00005 0.00006 0.00008 -0.00011 -0.00001 -0.00002 -0.00005 0.00010 -0.00013 0.00003 0.00003 -0.00009 0.00014 -0.00001 0.00000 0.00006 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 2.65248 2.64784 1.92474 2.66760 2.53260 2.59063 2.56681 2.58548 2.59691 2.61057 1.92521 1.91826 2.71113 2.68949 2.05674 2.06741 1.85897 2.23237 2.19185 1.82775 1.97630 2.07020 2.04322 2.15126 2.08870 1.83692 2.37536 2.07090 2.20804 1.92287 2.15228 2.04338 2.05969 2.18011 1.97826 2.12853 2.17639 2.23699 2.03442 2.01177 -0.00003 3.14158 3.14153 -0.00005 0.00006 -3.14159 -3.14150 0.00004 -3.14158 0.00004 -0.00006 3.14159 -3.14158 -0.00002 0.00004 3.14150 -3.14159 0.00003 -0.00004 -3.14151 0.00002 -3.14159 3.14134 -0.00028 -0.00001 -3.14157 3.14157 0.00001 3.14156 -0.00001 -0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000158 0.003567 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.668223e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 5 6 6 9 10 6 9 11 7 9 7 10 8 10 8 14 15 7 8 12 13 1.404 1.4016 1.0186 1.411 1.3404 1.3715 1.3581 1.3675 1.3745 1.3811 1.0186 1.0153 1.4352 1.4238 1.0884 1.094 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-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 6 6 9 7 7 8 8 8 14 1 1 7 2 2 3 4 4 5 1 1 2 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 11 11 9 10 10 14 15 15 7 8 8 3 6 6 5 6 6 2 12 12 4 13 13 106.5458 127.9015 125.5527 104.7643 113.2172 118.6325 117.1296 123.1952 119.6752 105.2012 136.1384 118.6604 126.5155 110.195 123.2894 117.1629 118.0009 124.8362 113.2936 122.0039 124.7026 128.1996 116.5207 115.2797 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 9 9 11 11 6 6 11 11 9 9 7 7 10 10 7 7 10 10 8 8 14 14 15 15 1 1 8 8 1 1 7 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 9 9 7 7 10 10 8 8 10 10 8 8 8 8 7 7 7 7 8 8 8 7 8 7 8 2 12 2 12 3 6 1 12 2 6 4 13 5 6 3 13 4 6 4 6 2 3 2 3 4 5 4 0.0009 180.0019 179.9958 -0.0032 -0.0025 -179.9999 -179.9976 0.005 -180.0027 -0.0023 0.0029 180.0003 -179.9978 0.0017 -0.0033 180.0023 -180.0014 0.0001 0.0025 -180.003 0.0019 -179.9997 179.9816 -0.02 0.0008 -179.9988 180.0001 0.0005 179.9976 -0.0008 -0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.087 AuxInfo=1/0/N:9,10,6,8,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:;;;;s1;s2s3s6;s4s5s6;s1s2;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.229033 0.000000 3.484434 2.431121 0.000000 3.677697 4.081765 2.439639 0.000000 3.077540 4.701052 4.232709 2.397447 0.000000 1.365891 2.276345 2.407481 2.340354 2.428512 0.000000 2.180360 1.371608 1.354795 2.723001 3.699989 1.388460 0.000000 2.533330 3.575849 2.828049 1.351910 1.404683 1.380903 2.408033 0.000000 1.369943 1.315931 3.445549 4.464692 4.372021 2.204848 2.127398 3.575020 0.000000 3.950385 3.567305 1.350381 1.354460 3.615024 2.620668 2.247887 2.312969 4.329090 0.000000 1.011489 3.195098 4.432511 4.236175 3.012173 2.128849 3.166680 2.940717 2.129134 4.742698 0.000000 2.146488 2.137872 4.465626 5.530016 5.222919 3.232751 3.182150 4.574714 1.080680 5.403575 2.538471 0.000000 5.033041 4.471644 2.066088 2.068103 4.462703 3.705191 3.229979 3.274710 5.348174 1.084788 5.825029 6.411438 0.000000 4.083762 5.602425 4.810084 2.604405 1.011021 3.330440 4.497466 2.092166 5.360492 3.946588 4.004789 6.230109 4.610998 0.000000 2.825410 4.797646 4.823547 3.309195 1.010843 2.656456 4.037659 2.107849 4.193316 4.418779 2.439568 4.886215 5.344625 1.753008 0.000000 2.3442591 1.5714539 0.9407981 -10.00451 -9.98085 -9.96026 -9.95661 -9.95370 -0.98829 -0.91803 -0.87141 -0.83410 -0.80146 -0.72684 -0.62669 -0.60660 -0.59354 -0.54994 -0.50775 -0.48827 -0.47464 -0.44053 -0.43357 -0.42262 -0.37596 -0.37090 -0.32996 -0.27072 -0.24950 -0.24893 -0.22803 -0.21033 -0.20142 -0.06847 -0.03782 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15911 0.83108 0.83439 0.70049 0.99125 1.01004 1.14890 0.09340 0.15090 0.45506 1.15976 0.83029 0.89290 0.72819 1.01058 1.05391 0.87366 0.09156 0.07305 0.27789 1.15978 0.83026 0.89606 0.72968 0.95775 1.11469 0.85530 -0.09459 0.22816 0.27799 1.15967 0.83043 0.88405 0.70825 1.14953 0.91918 0.89082 0.28888 -0.11656 0.30661 1.15906 0.83138 0.81634 0.74074 0.98754 0.94784 1.21625 0.20800 0.16803 0.55903 1.17408 0.81405 0.75808 0.23036 0.90706 0.89426 0.89811 -0.05708 0.03666 0.22364 1.17423 0.81403 0.77468 0.31745 0.88517 0.91438 0.83329 -0.01328 0.17764 0.21566 1.17434 0.81415 0.77304 0.20890 0.91392 0.86080 0.80323 0.19328 -0.06346 0.17297 1.17435 0.81415 0.78025 0.42237 0.91304 0.87105 0.81390 0.11169 0.14647 0.20365 1.17441 0.81424 0.78137 0.46803 0.89862 0.92233 0.76086 0.19054 0.18039 0.21319 0.49549 0.20174 0.51475 0.21891 0.52029 0.22992 0.48884 0.17471 0.49969 0.20056 0.3195 -8.1137 0.0010 8.1200 -57.4165 -48.8381 -59.5277 5.9309 0.0033 -0.0024 -2.1558 6.4227 -4.2669 5.9309 0.0033 -0.0024 -8.7818 -46.4175 -0.0021 16.3783 -30.2723 0.0037 -2.4565 4.9057 0.0073 -0.0093 -837.8733 -521.9138 -59.3146 9.2875 0.0192 14.7151 -0.0141 -0.0004 0.0044 -195.6049 -168.1569 -120.5102 -0.0120 0.0189 1.8190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,10,6,8,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:;;;;s1;s2s3s6;s4s5s6;s1s2;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.290654 0.000000 3.576351 2.484954 0.000000 3.772001 4.152698 2.458117 0.000000 3.229036 4.820505 4.251429 2.345619 0.000000 1.403975 2.334299 2.470150 2.392759 2.486229 0.000000 2.255589 1.411003 1.371504 2.754636 3.760684 1.435211 0.000000 2.623147 3.662027 2.872704 1.367463 1.381139 1.423791 2.459095 0.000000 1.401587 1.340440 3.514375 4.547227 4.524907 2.248639 2.179843 3.665605 0.000000 4.058203 3.635584 1.358050 1.374527 3.603917 2.695048 2.279000 2.358106 4.414347 0.000000 1.018559 3.257773 4.538490 4.362537 3.233604 2.183016 3.252585 3.061723 2.159182 4.874274 0.000000 2.183141 2.154689 4.535688 5.624095 5.411585 3.286902 3.238064 4.680842 1.088427 5.493702 2.572399 0.000000 5.150572 4.551279 2.089980 2.090583 4.435807 3.788458 3.273146 3.320968 5.444271 1.094023 5.965773 6.510899 0.000000 4.234536 5.687918 4.762636 2.489308 1.018636 3.372906 4.514813 2.056272 5.500076 3.859476 4.245475 6.413705 4.492132 0.000000 3.051298 5.011908 4.917019 3.290800 1.015258 2.768747 4.180428 2.115112 4.442534 4.461289 2.740916 5.181155 5.364976 1.758515 0.000000 2.3133683 1.4815955 0.9031643 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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2404 LenP2D= 9054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -466.560275303604 -466.534911825211 0.025363478393 -466.648682397891 -0.113770572680 -466.655407089265 -0.006724691374 -466.683119426146 -0.027712336881 -466.684432941132 -0.001313514986 -466.684672569360 -0.000239628228 -466.684684839897 -0.000012270537 -466.684686869633 -0.000002029736 -466.684712409070 -0.000025539437 -466.684712476099 -0.000000067029 -466.684712515172 -0.000000039073 -466.684712555756 -0.000000040584 -466.684712559909 -0.000000004152 -466.684712560252 -0.000000000343 -466.684712560270 -0.000000000018 -466.684712560268 0.000000000001 -466.684712560 17 4.653656364669e+02 -2.091350759787e+03 6.577119265505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643924. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25715136e-01 -3.19216803e+00 3.97616400e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.002481050 -0.037683970 0.000004172 -0.026456628 0.023541587 0.000010226 0.003837586 0.013228196 0.000024828 0.015887977 -0.011553306 0.000005891 -0.006006902 0.020743789 -0.000002617 -0.001114233 -0.012988699 -0.000005401 0.006158408 0.033147794 -0.000022807 0.028504341 -0.028189063 0.000014723 -0.023001721 -0.011916239 -0.000011286 0.001085379 0.018207545 -0.000023000 -0.002293434 -0.006338173 0.000002805 -0.005392871 -0.000995208 0.000001357 0.004864526 0.005041965 0.000002316 0.005930462 0.000190995 -0.000002908 0.000478158 -0.004437211 0.000001701 0.037683970 0.013182193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.695084921395 -466.695101693769 -0.000016772375 -466.695093898958 0.000007794811 -466.695105315699 -0.000011416740 -466.695105515079 -0.000000199380 -466.695105526587 -0.000000011508 -466.695105529149 -0.000000002562 -466.695105529251 -0.000000000102 -466.695105529282 -0.000000000031 -466.695105529274 0.000000000008 -466.695105529 10 4.646809739918e+02 -2.072795818388e+03 6.489523489287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642647. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -14.082106 -14.037924 -14.005285 -14.001808 -13.995588 -10.008687 -9.983982 -9.967589 -9.965637 -9.957813 -0.961502 -0.908740 -0.867207 -0.824837 -0.792058 -0.715021 -0.618659 -0.600961 -0.581258 -0.547243 -0.504052 -0.483615 -0.469843 -0.425265 -0.424150 -0.417453 -0.374517 -0.365630 -0.325953 -0.268009 -0.251039 -0.244217 -0.229768 -0.207688 -0.201034 -0.070200 -0.043829 -0.006683 0.003879 0.058154 0.090279 0.093592 0.095350 0.127985 0.135354 0.159126 0.174281 0.197923 0.208109 0.218371 0.232288 0.244953 0.261164 0.279666 0.283470 0.288847 0.307808 0.322421 0.327876 0.348267 0.358653 0.373281 0.394441 0.396985 0.415801 0.416424 0.426502 0.473019 0.491382 0.496824 0.542781 0.552268 0.560666 0.584874 0.610699 0.611068 0.635790 0.648379 0.667320 0.713598 0.718589 0.753123 0.768286 0.807623 0.825961 0.833280 0.883370 0.912138 0.949843 0.974020 1.025380 1.071107 1.131108 1.135951 1.187063 1.314433 1.354834 1.398979 1.461239 1.510809 22.323205 22.440492 22.491586 22.561512 22.660902 31.436535 31.442802 31.498289 31.531188 31.557436 22.045063 22.046241 22.046782 22.046191 22.046026 15.957333 15.955525 15.954023 15.953315 15.956393 1.787331 1.855258 1.942557 2.097113 2.139962 1.826710 1.719307 1.749857 1.646366 1.475212 1.614903 1.673980 1.626887 1.664815 1.131398 1.510301 1.543331 1.304102 1.383260 1.631055 1.973544 1.463081 1.970592 1.710599 1.892076 1.845136 1.791512 2.010282 1.299205 1.314239 1.429123 2.245128 1.575885 1.689427 1.718687 1.548786 1.796484 2.130021 1.059567 1.365750 1.766508 1.274984 1.866910 1.273721 1.356364 1.136667 2.102684 1.388719 2.205542 1.993582 2.294173 1.375763 2.219034 2.699821 2.721621 1.548293 2.261953 3.015482 2.003509 2.596480 2.002793 2.484320 3.623877 2.079082 2.899283 2.038501 2.077189 2.140321 2.115137 2.039780 2.459619 2.648394 2.641308 2.841373 2.644904 2.788190 2.498031 2.937788 2.549824 2.703775 2.681123 2.759484 2.711674 2.721178 2.720007 3.431034 3.807106 3.928596 4.000579 4.135205 57.408769 57.401778 57.397388 57.402809 57.389645 80.071576 80.072364 80.070701 80.072139 80.068550 4.646809739918D+02 PT239.200S 2017-07-21T12:51:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.374607 0.008212 0.044910 -0.020855 -0.634223 0.120784 -0.093253 0.148850 -0.250924 -0.403981 0.302767 0.266337 0.249790 0.336447 0.299747 0.00000 -10.00869 -9.98398 -9.96759 -9.96564 -9.95781 -0.96150 -0.90874 -0.86721 -0.82484 -0.79206 -0.71502 -0.61866 -0.60096 -0.58126 -0.54724 -0.50405 -0.48361 -0.46984 -0.42526 -0.42415 -0.41745 -0.37452 -0.36563 -0.32595 -0.26801 -0.25104 -0.24422 -0.22977 -0.20769 -0.20103 -0.07020 -0.04383 -0.00668 0.00388 0.05815 0.09028 0.09359 0.09535 0.12798 0.13535 0.15913 0.17428 0.19792 0.20811 0.21837 0.23229 0.24495 0.26116 0.27967 0.28347 0.28885 0.30781 0.32242 0.32788 0.34827 0.35865 0.37328 0.39444 0.39699 0.41580 0.41642 0.42650 0.47302 0.49138 0.49682 0.54278 0.55227 0.56067 0.58487 0.61070 0.61107 0.63579 0.64838 0.66732 0.71360 0.71859 0.75312 0.76829 0.80762 0.82596 0.83328 0.88337 0.91214 0.94984 0.97402 1.02538 1.07111 1.13111 1.13595 1.18706 1.31443 1.35483 1.39898 1.46124 1.51081 22.32321 22.44049 22.49159 22.56151 22.66090 31.43654 31.44280 31.49829 31.53119 31.55744 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 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 -14.08211 -14.03792 -14.00529 -14.00181 -13.99559 -10.00869 -9.98398 -9.96759 -9.96564 -9.95781 -0.96150 -0.90874 -0.86721 -0.82484 -0.79206 -0.71502 -0.61866 -0.60096 -0.58126 -0.54724 -0.50405 -0.48361 -0.46984 -0.42526 -0.42415 -0.41745 -0.37452 -0.36563 -0.32595 -0.26801 -0.25104 -0.24422 -0.22977 -0.20769 -0.20103 -0.07020 -0.04383 -0.00668 0.00388 0.05815 0.09028 0.09359 0.09535 0.12798 0.13535 0.15913 0.17428 0.19792 0.20811 0.21837 0.23229 0.24495 0.26116 0.27967 0.28347 0.28885 0.30781 0.32242 0.32788 0.34827 0.35865 0.37328 0.39444 0.39699 0.41580 0.41642 0.42650 0.47302 0.49138 0.49682 0.54278 0.55227 0.56067 0.58487 0.61070 0.61107 0.63579 0.64838 0.66732 0.71360 0.71859 0.75312 0.76829 0.80762 0.82596 0.83328 0.88337 0.91214 0.94984 0.97402 1.02538 1.07111 1.13111 1.13595 1.18706 1.31443 1.35483 1.39898 1.46124 1.51081 22.32321 22.44049 22.49159 22.56151 22.66090 31.43654 31.44280 31.49829 31.53119 31.55744 0.59302 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.08539 0.03274 -0.03516 0.07491 0.02327 0.02530 -0.00133 0.02800 0.01140 -0.00953 0.00031 0.01017 -0.00497 0.00899 0.00000 -0.00613 -0.00330 0.00000 0.00000 0.00000 0.02050 0.00000 -0.00944 0.00000 -0.00410 0.00000 0.00000 -0.00001 0.05657 0.02740 0.03175 -0.00011 -0.04235 -0.01648 0.00175 0.00724 0.00773 0.00209 0.00067 -0.01854 0.01497 0.00000 -0.01525 0.00000 -0.00848 -0.01199 -0.02431 -0.00001 0.02608 0.01652 0.00116 0.00000 0.00781 0.01632 -0.02744 0.00002 -0.00858 0.01432 0.00000 -0.00418 -0.00001 -0.02203 -0.00242 0.00000 -0.03361 0.00002 0.02224 -0.00838 0.00408 -0.00001 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0.00062 0.00100 -0.00079 0.00901 0.01166 0.00142 -0.00115 -0.01768 -0.01754 -0.02383 0.02470 0.00901 0.08189 0.04887 -0.02883 -0.09559 0.00003 0.00458 -0.01486 0.00001 0.00000 0.00000 0.05073 0.00001 0.01482 -0.00001 -0.04342 0.00000 -0.00001 -0.00002 0.27436 -0.68613 -1.36813 -0.00129 -1.12093 0.43003 -0.24029 0.15699 -0.41401 0.28786 -0.69766 -0.60612 -0.46202 -0.00011 0.36881 0.00001 0.39824 -0.31095 -0.24009 -0.00005 0.09913 0.30499 -0.20050 -0.00001 -0.26159 0.04088 -0.21334 0.00021 0.47300 -0.03163 -0.00026 0.00174 -0.00021 0.06247 0.22659 -0.00002 0.27352 -0.00014 0.05264 -0.73248 -0.20023 -0.00038 0.65390 -0.00430 -1.41792 0.99779 0.99392 -0.76580 -1.07601 -0.88212 0.50500 -1.00991 -0.32355 -0.39080 -0.29530 -0.36751 -0.06756 0.25086 -0.35425 -0.15578 0.25578 -0.28325 -0.01965 -0.03800 -0.03012 -0.06245 -0.03717 -0.02425 -0.00183 0.01398 -0.00205 0.00817 0.00000 0.00020 0.00000 -0.00015 0.00007 -0.00009 -0.00013 -0.00009 0.00009 -0.00023 0.00862 0.04416 0.07874 0.05634 -0.06465 -0.04041 -0.09182 0.01224 0.00100 -0.16124 -0.03292 -0.14988 0.11830 0.05523 -0.00001 -0.07021 0.04471 -0.00003 0.00001 0.00001 -0.00442 0.00000 0.00931 0.00002 -0.01834 -0.00002 0.00002 -0.00003 0.05730 -0.09360 0.01256 0.00024 0.11518 -0.03508 -0.01047 0.03208 -0.00728 0.10499 -0.07406 -0.02889 -0.05595 -0.00003 0.00626 0.00002 -0.00662 -0.04286 -0.04500 0.00000 0.06574 0.09348 -0.11330 0.00002 -0.01592 -0.02747 0.07632 0.00002 0.20812 0.02520 -0.00009 -0.09507 -0.00002 -0.03603 0.04198 0.00000 -0.01390 -0.00004 0.16121 0.13432 -0.07966 -0.00004 0.13677 0.16043 -0.27264 -0.00118 0.20618 0.01642 0.20583 0.79393 -0.19439 0.08016 0.47125 -0.71817 0.28661 0.38992 0.09549 -0.12944 0.16226 0.12515 -0.37903 0.30427 0.00612 0.01052 0.00561 0.00124 -0.00677 -0.00457 -0.00217 -0.00329 0.01354 -0.00897 -0.00061 0.00022 0.00006 0.00028 -0.00015 -0.00055 0.00000 0.00057 0.00027 -0.00023 0.00386 -0.00184 0.00843 -0.00135 -0.02040 -0.00162 -0.02940 0.00657 -0.00960 -0.08725 -0.00439 -0.09371 0.08858 0.05846 0.00000 -0.06984 0.05011 -0.00004 0.00001 -0.00001 -0.01484 -0.00002 0.01742 0.00003 -0.03099 -0.00007 0.00011 -0.00015 0.99080 -0.75981 0.64892 0.00228 1.40714 -0.22160 -0.23288 -0.50233 -0.49536 0.42764 -0.68714 -0.21473 -0.59607 -0.00018 0.22744 0.00000 0.13676 0.08154 0.25497 0.00011 -0.09554 0.29146 -0.53793 0.00005 -0.03640 0.17818 -0.03706 0.00019 0.66422 0.26082 -0.00028 0.02266 -0.00005 -0.00835 -0.21886 0.00012 -0.08379 0.00015 -0.20126 0.70486 0.11518 0.00028 -0.82529 -0.35925 1.60778 -1.03569 -0.89081 0.13124 0.25483 -1.58438 0.96290 -0.65595 0.25752 0.09618 -0.09058 0.40147 0.09391 0.71889 -0.17625 0.15438 0.41429 -0.55298 -0.00208 0.00991 0.00193 -0.03067 -0.00796 -0.01826 0.02859 -0.00829 0.00341 0.02042 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15917 0.83110 0.83096 0.72709 0.97120 0.99787 1.14434 0.11302 0.16482 0.46351 1.15988 0.83021 0.89797 0.76270 0.98639 1.03946 0.86638 0.10169 0.09325 0.28714 1.15981 0.83026 0.89562 0.74172 0.94871 1.10749 0.85855 -0.09106 0.23555 0.28502 1.15972 0.83039 0.88480 0.72826 1.13429 0.91162 0.89209 0.30040 -0.09409 0.31574 1.15905 0.83136 0.81808 0.73823 0.98631 0.95803 1.21054 0.21823 0.16174 0.54602 1.17420 0.81416 0.75212 0.29152 0.87608 0.87330 0.88618 -0.06150 0.03141 0.23594 1.17434 0.81411 0.77216 0.36497 0.86707 0.89382 0.81809 -0.02041 0.17260 0.22357 1.17439 0.81416 0.77521 0.21646 0.89957 0.86060 0.79595 0.16240 -0.05762 0.18000 1.17444 0.81419 0.78131 0.42930 0.90512 0.85169 0.80474 0.11002 0.13203 0.21434 1.17446 0.81426 0.78151 0.47522 0.89224 0.91056 0.75575 0.18302 0.17489 0.21609 0.49065 0.20499 0.51064 0.22553 0.51536 0.23929 0.48463 0.17393 0.49517 0.19908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.403103 -0.025074 0.028317 -0.063229 -0.627597 0.126598 -0.080322 0.178876 -0.217187 -0.378005 0.304354 0.263831 0.245350 0.341437 0.305753 0.00000 1.85769231e-01 -3.21339646e+00 2.40345154e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4722 -8.1676 0.0006 8.1813 -56.0699 -48.4521 -60.1178 6.0023 0.0013 -0.0016 -1.1899 6.4279 -5.2379 6.0023 0.0013 -0.0016 -6.9848 -47.8851 -0.0012 17.7836 -31.6623 0.0009 -1.6339 5.1541 0.0058 -0.0044 -868.6396 -520.6228 -60.5420 14.5053 -0.0040 16.3561 -0.0080 -0.0118 0.0081 -200.9135 -178.3003 -122.0098 -0.0019 0.0070 1.6753 0 -466.6951055 6.147E-9 2.936E-4 -0.8846912,4.7789579,-3.8942667,4.4625334,0.0009534,-0.0012194 C01 [X(C5H5N5)] 0.1857692 -3.2133965 0.0002403 @ -0.000070604 0.000072312 -0.000003269 -0.000498710 -0.000195887 -0.000004712 -0.000519430 -0.000435244 -0.000002342 0.000249723 0.000545631 -0.000002434 0.000125360 -0.000371062 0.000001867 -0.000141585 0.000369407 -0.000000057 0.000760845 0.000029825 0.000001956 -0.001138886 -0.000131155 -0.000000915 0.000547460 0.000217722 0.000006089 0.000375290 -0.000186870 0.000008325 0.000065202 0.000015055 -0.000000022 0.000059525 -0.000046673 -0.000000250 0.000025841 -0.000023274 -0.000003142 0.000079092 0.000038043 0.000000043 0.000080879 0.000102171 -0.000001138 130.087 AuxInfo=1/0/N:9,10,6,8,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:;;;;s1;s2s3s6;s4s5s6;s1s2;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000145773 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.087 0 1 AuxInfo=1/0/N:9,10,6,8,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:;;;;s1;s2s3s6;s4s5s6;s1s2;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12935.inp" -scrdir="/scratch/" chk=000145773-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 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 (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| 0.001148 0.000293 0.003365 0.001037 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.388715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.4673881390 110 260 110 35 35 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,10,6,8,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:;;;;s1;s2s3s6;s4s5s6;s1s2;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.290654 0.000000 3.576351 2.484953 0.000000 3.772002 4.152698 2.458118 0.000000 3.229036 4.820504 4.251429 2.345619 0.000000 1.403976 2.334298 2.470149 2.392759 2.486229 0.000000 2.255590 1.411003 1.371504 2.754637 3.760685 1.435211 0.000000 2.623148 3.662027 2.872704 1.367463 1.381140 1.423791 2.459095 0.000000 1.401587 1.340439 3.514374 4.547227 4.524907 2.248639 2.179842 3.665605 0.000000 4.058203 3.635585 1.358051 1.374527 3.603917 2.695048 2.279001 2.358106 4.414346 0.000000 1.018558 3.257772 4.538490 4.362537 3.233604 2.183017 3.252585 3.061723 2.159182 4.874274 0.000000 2.183140 2.154689 4.535688 5.624095 5.411584 3.286902 3.238064 4.680842 1.088427 5.493702 2.572399 0.000000 5.150572 4.551279 2.089979 2.090583 4.435807 3.788457 3.273146 3.320968 5.444270 1.094023 5.965772 6.510898 0.000000 4.234536 5.687918 4.762637 2.489309 1.018637 3.372906 4.514814 2.056272 5.500076 3.859476 4.245475 6.413705 4.492132 0.000000 3.051299 5.011908 4.917019 3.290800 1.015257 2.768747 4.180429 2.115113 4.442534 4.461289 2.740917 5.181155 5.364975 1.758515 0.000000 C5H5N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:9,10,6,8,7,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:15NN2N2N2NC3C3C3C3C3HHHHH/rB:;;;;s1;s2s3s6;s4s5s6;s1s2;s3s4;s1;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;;; 2.3133681 1.4815955 0.9031643 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= 2485 NPrTT= 13105 LenC2= 2404 LenP2D= 9054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -466.575576621767 -466.538661433868 0.036915187899 -466.660283602415 -0.121622168547 -466.670676553073 -0.010392950658 -466.693340068354 -0.022663515281 -466.694789557095 -0.001449488741 -466.695050847245 -0.000261290149 -466.695062526439 -0.000011679194 -466.695065100173 -0.000002573733 -466.695108281127 -0.000043180954 -466.695108363667 -0.000000082540 -466.695108397089 -0.000000033423 -466.695108430096 -0.000000033006 -466.695108432351 -0.000000002256 -466.695108432548 -0.000000000196 -466.695108432570 -0.000000000023 -466.695108432571 0.000000000000 -466.695108432565 0.000000000006 -466.695108433 18 4.646809633598e+02 -2.072795800869e+03 6.489523409380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19643047. IVT= 56600 IEndB= 56600 NGot= 2818572288 MDV= 2799877124 LenX= 2799877124 LenY= 2799864583 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19634835. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.47D-15 2.08D-09 XBig12= 2.70D+02 1.08D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 9.79D+01 1.89D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 8.43D-01 1.00D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 8.14D-04 3.59D-03. 37 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 2.68D-07 6.48D-05. 10 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 3.76D-11 8.80D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 3.45D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 229 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.699 1.756 102.797 0.002 -0.002 36.118 236.660 -9.393 242.063 0.003 -0.004 53.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT246S 2017-07-21T12:51:39.000+02:00 -14.08211 -14.03792 -14.00529 -14.00181 -13.99559 -10.00869 -9.98398 -9.96759 -9.96564 -9.95781 -0.96150 -0.90874 -0.86721 -0.82484 -0.79206 -0.71502 -0.61866 -0.60096 -0.58126 -0.54724 -0.50405 -0.48361 -0.46984 -0.42526 -0.42415 -0.41745 -0.37452 -0.36563 -0.32595 -0.26801 -0.25104 -0.24422 -0.22977 -0.20769 -0.20103 -0.07020 -0.04383 -0.00668 0.00388 0.05815 0.09028 0.09359 0.09535 0.12799 0.13535 0.15913 0.17428 0.19792 0.20811 0.21837 0.23229 0.24496 0.26116 0.27967 0.28347 0.28885 0.30781 0.32243 0.32787 0.34826 0.35865 0.37328 0.39444 0.39699 0.41580 0.41643 0.42650 0.47302 0.49138 0.49682 0.54278 0.55227 0.56067 0.58487 0.61070 0.61107 0.63579 0.64838 0.66732 0.71360 0.71859 0.75312 0.76829 0.80762 0.82597 0.83328 0.88337 0.91214 0.94984 0.97402 1.02538 1.07111 1.13111 1.13596 1.18707 1.31443 1.35484 1.39898 1.46124 1.51081 22.32320 22.44049 22.49159 22.56151 22.66090 31.43654 31.44280 31.49829 31.53119 31.55744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C H H H H H -0.403105 -0.025075 0.028319 -0.063227 -0.627596 0.126599 -0.080326 0.178873 -0.217187 -0.377999 0.304354 0.263829 0.245350 0.341437 0.305753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N C C C C C -0.098751 -0.025075 0.028319 -0.063227 0.019595 0.126599 -0.080326 0.178873 0.046643 -0.132649 0.00000 2.16370345e-01 -3.21148066e+00 2.39588829e-04 1.13698576e+02 1.75581584e+00 1.02797324e+02 1.56238980e-03 -1.74919586e-03 3.61176193e+01 -4.5438 0.0003 0.0006 0.0007 4.8435 11.9354 139.8387 196.2225 276.4615 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 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 139.8276 196.2214 276.4614 280.3103 309.5626 496.3764 514.7048 520.3141 560.3945 566.9850 582.2597 615.7013 674.4778 691.9123 792.4786 832.7200 837.7487 902.5448 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