Gaussian 09 GINC-KIMIK2034 CBGUSER 000235513 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:18N2N2C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9508.inp" -scrdir="/scratch/" chk=000235513.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 3 9 4 10 5 7 6 8 6 11 12 8 13 14 15 16 17 18 1.4325 1.2844 1.4325 1.2844 1.4072 1.4072 1.4072 1.4072 1.3933 1.0891 1.0891 1.3933 1.0891 1.0891 1.0967 1.0927 1.0968 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 5 2 2 6 3 3 6 4 4 5 3 3 8 4 4 7 1 1 15 2 2 17 1 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 9 10 5 7 7 6 8 8 6 11 11 5 12 12 8 13 13 7 14 14 15 16 16 17 18 18 122.3342 122.3343 119.6594 119.6562 120.3873 119.6613 119.6543 120.3873 119.806 120.0303 120.1582 119.8061 120.0304 120.158 119.8061 120.0296 120.1588 119.806 120.0295 120.159 118.1525 128.2509 113.5966 118.1526 128.2508 113.5966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 3 3 10 10 4 4 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 11 11 3 3 13 13 1 2 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 10 3 3 9 9 4 4 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 8 15 17 5 7 15 16 6 8 17 18 6 11 6 11 8 13 8 13 5 12 5 12 7 14 7 14 4 12 4 12 4 14 4 14 16 18 93.0938 -93.1409 179.9999 0.0011 -93.0598 93.175 179.996 0.0007 174.0091 -5.1382 0.2902 -178.8571 -174.0086 5.1384 -0.2895 178.8575 -174.0084 5.1384 -0.2896 178.8571 174.0095 -5.1382 0.2903 -178.8573 -0.0006 -179.1463 179.1456 -0.0001 -0.0008 179.1458 -179.1466 -0.0001 -179.999 -179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2787 LenP2D= 10167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.92D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00666 0.00805 0.01875 0.01916 0.01998 0.02033 0.02071 0.02095 0.02110 0.02122 0.02137 0.02314 0.03107 0.03660 0.04235 0.11680 0.14435 0.15647 0.15987 0.16000 0.16007 0.16052 0.16098 0.20911 0.21938 0.22433 0.23292 0.24510 0.24945 0.25483 0.33738 0.34051 0.34181 0.34517 0.34915 0.34918 0.34920 0.35002 0.40709 0.40989 0.41476 0.41810 0.44702 0.45762 0.46168 0.50415 0.68059 0.71705 RFO step: Lambda=-6.76612199D-07. 1 2 3 0.00137075 0.00000385 0.00000000 0.00000396 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.69436 2.45862 2.69495 2.45850 2.69099 2.68820 2.69029 2.68834 2.66045 2.07161 2.07164 2.65330 2.06795 2.06798 2.07626 2.09697 2.07642 2.09697 2.12281 2.12225 2.15252 2.05040 2.07840 2.15343 2.04932 2.07857 2.10116 2.08818 2.09288 2.10074 2.08899 2.09254 2.10279 2.06615 2.11423 2.10323 2.06559 2.11434 2.06830 2.16937 2.04541 2.06841 2.16998 2.04463 0.68309 -2.52496 -3.08216 0.07563 -0.68406 2.52403 3.08641 -0.07514 3.11545 0.02093 0.04132 -3.05320 -3.11952 0.01504 -0.04146 3.09311 -3.11548 -0.02013 -0.04143 3.05392 3.11945 -0.01484 0.04139 -3.09290 0.00010 -3.09515 3.09450 -0.00075 0.00009 3.13418 -3.13428 -0.00019 -3.12654 3.12307 0.00006 0.00000 -0.00003 0.00008 -0.00008 0.00004 0.00013 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00008 -0.00003 -0.00008 0.00006 0.00010 0.00016 -0.00016 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00006 -0.00004 0.00004 -0.00002 -0.00002 0.00005 -0.00005 0.00000 -0.00003 0.00001 0.00002 -0.00008 0.00008 0.00000 -0.00009 0.00001 0.00008 0.00001 0.00001 -0.00018 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00016 -0.00003 -0.00007 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00007 0.00002 0.00003 0.00005 0.00001 0.00001 0.00004 0.00006 0.00005 0.00006 -0.00010 -0.00005 -0.00027 0.00025 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00010 0.00010 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00004 0.00000 0.00018 -0.00023 0.00002 0.00013 -0.00005 -0.00012 0.00027 0.00007 -0.00103 0.00060 -0.00064 -0.00059 0.00074 -0.00135 -0.00018 -0.00027 0.00001 -0.00007 0.00021 0.00016 0.00000 -0.00004 -0.00001 0.00018 -0.00006 0.00013 0.00004 -0.00006 0.00008 -0.00002 0.00002 -0.00018 0.00010 -0.00010 -0.00005 0.00005 0.00000 0.00009 0.00153 -0.00193 0.00028 0.00012 -0.00009 0.00013 -0.00012 0.00004 0.00027 -0.00007 -0.00022 -0.00007 -0.00011 -0.00016 -0.00003 -0.00005 -0.00008 -0.00039 -0.00018 -0.00040 0.00020 0.00008 0.00129 -0.00119 -0.00009 -0.00031 0.00027 0.00003 -0.00008 0.00056 -0.00048 0.00010 -0.00019 0.00007 0.00032 -0.00039 0.00007 -0.00029 0.00025 0.00003 -0.00097 0.00090 -0.00001 -0.00076 0.00006 0.00074 -0.00260 -0.00227 -0.00397 0.00153 0.00054 0.00058 0.00001 0.00170 0.00037 0.00046 0.00007 0.00016 -0.00039 -0.00045 -0.00002 -0.00008 0.00012 -0.00049 0.00008 -0.00053 -0.00009 0.00017 -0.00003 0.00023 -0.00011 0.00051 -0.00017 0.00045 -0.00001 -0.00027 0.00005 -0.00021 0.00510 0.00157 0.00021 0.00010 -0.00006 0.00011 -0.00012 0.00006 0.00023 -0.00006 -0.00015 -0.00005 -0.00009 -0.00011 -0.00002 -0.00004 -0.00004 -0.00034 -0.00013 -0.00034 0.00011 0.00003 0.00102 -0.00093 -0.00008 -0.00028 0.00026 0.00002 -0.00007 0.00045 -0.00038 0.00010 -0.00018 0.00006 0.00028 -0.00034 0.00006 -0.00024 0.00021 0.00003 -0.00079 0.00067 0.00001 -0.00063 0.00000 0.00062 -0.00233 -0.00219 -0.00501 0.00214 -0.00011 -0.00001 0.00074 0.00036 0.00018 0.00019 0.00008 0.00008 -0.00019 -0.00029 -0.00001 -0.00012 0.00010 -0.00031 0.00001 -0.00040 -0.00005 0.00011 0.00005 0.00021 -0.00009 0.00033 -0.00007 0.00035 -0.00006 -0.00022 0.00005 -0.00011 0.00663 -0.00036 2.69458 2.45873 2.69488 2.45861 2.69087 2.68826 2.69052 2.68828 2.66030 2.07156 2.07155 2.65319 2.06793 2.06794 2.07622 2.09664 2.07629 2.09663 2.12292 2.12228 2.15354 2.04947 2.07832 2.15314 2.04958 2.07858 2.10108 2.08863 2.09251 2.10084 2.08881 2.09260 2.10306 2.06580 2.11430 2.10299 2.06580 2.11437 2.06751 2.17003 2.04542 2.06778 2.16999 2.04525 0.68076 -2.52715 -3.08717 0.07777 -0.68416 2.52402 3.08716 -0.07478 3.11564 0.02112 0.04140 -3.05312 -3.11971 0.01475 -0.04147 3.09299 -3.11537 -0.02044 -0.04141 3.05352 3.11940 -0.01473 0.04144 -3.09269 0.00001 -3.09481 3.09443 -0.00040 0.00003 3.13396 -3.13423 -0.00031 -3.11992 3.12271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000054 0.008612 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418614e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 3 9 4 10 5 7 6 8 6 11 12 8 13 14 15 16 17 18 1.4258 1.301 1.4261 1.301 1.424 1.4225 1.4236 1.4226 1.4078 1.0962 1.0963 1.4041 1.0943 1.0943 1.0987 1.1097 1.0988 1.1097 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 3 4 1 1 5 2 2 6 3 3 6 4 4 5 3 3 8 4 4 7 1 1 15 2 2 17 1 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 9 10 5 7 7 6 8 8 6 11 11 5 12 12 8 13 13 7 14 14 15 16 16 17 18 18 121.6281 121.596 123.3301 117.4793 119.0833 123.3822 117.4173 119.093 120.3875 119.6441 119.9134 120.3633 119.6901 119.8936 120.4807 118.3815 121.1366 120.5062 118.3497 121.1427 118.5048 124.2956 117.1935 118.5112 124.331 117.1485 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 9 9 3 3 10 10 4 4 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 11 11 3 3 13 13 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 3 3 9 9 4 4 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 8 15 5 7 15 16 6 8 17 18 6 11 6 11 8 13 8 13 5 12 5 12 7 14 7 14 4 12 4 12 4 14 4 14 16 39.1381 -144.6694 -176.5948 4.3335 -39.1936 144.616 176.8384 -4.3054 178.5022 1.1991 2.3675 -174.9356 -178.7355 0.8619 -2.3755 177.222 -178.5036 -1.1535 -2.3737 174.9765 178.7313 -0.8504 2.3714 -177.2103 0.0059 -177.3388 177.3018 -0.0429 0.0052 179.5751 -179.581 -0.0111 -179.1378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:18N2N2C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.645356 0.000000 1.432471 4.220790 0.000000 4.220790 1.432471 2.792223 0.000000 2.454996 3.727320 1.407161 2.422926 0.000000 3.727304 2.455019 2.422924 1.407161 1.393321 0.000000 2.454963 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15974 0.83041 0.88320 0.77196 0.96870 0.81840 1.13674 -0.02789 0.26067 0.24483 1.15974 0.83041 0.88320 0.77196 0.96869 0.81841 1.13676 -0.02792 0.26067 0.24485 1.17436 0.81405 0.76511 0.37058 0.83403 0.94422 0.81415 -0.11148 -0.12491 0.21073 1.17436 0.81405 0.76511 0.37058 0.83403 0.94422 0.81414 -0.11147 -0.12491 0.21073 1.17434 0.81410 0.75135 0.52218 0.92432 0.92596 0.78396 0.07737 0.13155 0.25089 1.17434 0.81410 0.75135 0.52217 0.92433 0.92595 0.78396 0.07738 0.13152 0.25090 1.17434 0.81410 0.75135 0.52218 0.92433 0.92596 0.78394 0.07736 0.13154 0.25088 1.17434 0.81410 0.75135 0.52219 0.92433 0.92597 0.78394 0.07735 0.13156 0.25086 1.17450 0.81432 0.78079 0.57118 0.95207 0.70022 0.93265 0.14494 0.21209 0.19714 1.17450 0.81432 0.78079 0.57118 0.95206 0.70022 0.93266 0.14492 0.21209 0.19715 0.51584 0.23574 0.51584 0.23574 0.51583 0.23573 0.51583 0.23573 0.51672 0.26519 0.51612 0.26933 0.51672 0.26519 0.51612 0.26933 -0.0001 -0.0026 -3.3489 3.3489 -50.1897 -53.5594 -60.8510 0.0039 -0.0003 0.0002 4.6770 1.3073 -5.9843 0.0039 -0.0003 0.0002 0.0029 0.0034 7.7446 0.0030 -0.0362 -37.4183 0.0065 -0.0084 7.2823 -0.0015 -1583.9491 -280.8196 -132.9702 0.0250 0.0302 -0.0243 -0.0258 0.0351 -0.0066 -367.9207 -329.7284 -85.0571 0.0085 0.0114 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:18N2N2C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.695147 0.000000 1.425796 4.272357 0.000000 4.272115 1.426106 2.847805 0.000000 2.508366 3.783112 1.424012 2.456633 0.000000 3.782923 2.508929 2.457251 1.423642 1.407849 0.000000 2.434806 3.731410 1.422536 2.454207 2.453719 2.828237 0.000000 3.731427 2.434334 2.453832 1.422608 2.827598 2.453584 1.404064 0.000000 1.301048 6.524561 2.381425 5.109714 2.992195 4.365559 3.569800 4.776924 0.000000 6.524478 1.300982 5.110039 2.381272 4.366015 2.992889 4.776730 3.568955 7.177464 0.000000 2.760064 4.676383 2.184906 3.448878 1.096248 2.173272 3.446193 3.922468 2.819524 5.090424 0.000000 4.675732 2.761704 3.449326 2.185086 2.173074 1.096265 3.923153 3.446414 5.089101 2.821578 2.500908 0.000000 2.618154 4.614156 2.168190 3.452959 3.436822 3.922108 1.094312 2.181258 3.801389 5.713119 4.338267 5.016547 0.000000 4.614648 2.616566 3.452724 2.167919 3.921474 3.436408 2.181337 1.094330 5.713853 3.799356 5.015863 4.338217 2.535867 0.000000 2.065011 7.587796 3.371499 6.166218 4.047997 5.437345 4.454201 5.742890 1.098710 8.269979 3.782459 6.141360 4.491854 6.626505 0.000000 2.133325 6.396702 2.691654 5.042424 2.838803 4.128925 3.963362 4.966966 1.109671 6.860239 2.466657 4.695790 4.401424 5.963222 1.884908 0.000000 7.587943 2.065089 6.166748 3.371702 5.438624 4.049664 5.742337 4.452965 8.270193 1.098792 6.143888 3.786224 6.625038 4.488796 9.360837 7.957855 0.000000 6.397220 2.133610 5.043492 2.691741 4.130092 2.840021 4.967439 3.962972 6.860830 1.109670 4.698008 2.468915 5.963243 4.399941 7.958277 6.386038 1.884525 0.000000 4.2278268 0.7333143 0.6399635 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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2781 LenP2D= 10141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.88D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.401935665396 -418.443693819224 -0.041758153828 -418.500226969542 -0.056533150318 -418.363006313617 0.137220655925 -418.502237566574 -0.139231252957 -418.518024783193 -0.015787216619 -418.518084295874 -0.000059512681 -418.518085185592 -0.000000889718 -418.518042033650 0.000043151941 -418.518042212630 -0.000000178980 -418.518042200348 0.000000012282 -418.518042215952 -0.000000015604 -418.518042216609 -0.000000000656 -418.518042216650 -0.000000000041 -418.518042216666 -0.000000000017 -418.518042217 15 4.167486604799e+02 -1.884813931648e+03 5.937148246476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054019. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31642154e-05 -1.01806439e-03 -1.31754779e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008148344 0.000009083 0.005158043 0.008149103 0.000021436 0.005158291 0.013953711 -0.000001854 0.002031202 -0.013954143 -0.000000275 0.002032503 0.005610534 -0.004043584 -0.000663376 -0.005610903 -0.004043466 -0.000667291 0.005609023 0.004044131 -0.000661911 -0.005608125 0.004045754 -0.000657338 0.018797599 -0.000003146 -0.000558796 -0.018798398 -0.000015788 -0.000557915 0.002799398 -0.002746132 0.000292971 -0.002799866 -0.002746956 0.000292744 0.002798041 0.002744552 0.000291747 -0.002797412 0.002743518 0.000292401 0.003378647 0.000000160 0.002553434 -0.010648567 -0.000004468 -0.008444670 -0.003378064 0.000004375 0.002553734 0.010647766 -0.000007338 -0.008445774 0.018798398 0.006011102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -418.528438743926 -418.528487175006 -0.000048431080 -418.528485060269 0.000002114738 -418.528488383471 -0.000003323202 -418.528488582581 -0.000000199110 -418.528488622445 -0.000000039864 -418.528488622968 -0.000000000523 -418.528488623194 -0.000000000226 -418.528488623195 -0.000000000001 -418.528488623201 -0.000000000006 -418.528488623 10 4.164459690725e+02 -1.880129304094e+03 5.914894004879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053932. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -14.017065 -14.017047 -9.947385 -9.947364 -9.946747 -9.946708 -9.919162 -9.918843 -9.912887 -9.912554 -0.866713 -0.862393 -0.772769 -0.687697 -0.685663 -0.609879 -0.569189 -0.547938 -0.515514 -0.477317 -0.452562 -0.436526 -0.409394 -0.400795 -0.394918 -0.384166 -0.360069 -0.340601 -0.334509 -0.308222 -0.288272 -0.243300 -0.237801 -0.216719 -0.190886 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-0.05588 0.00491 0.10774 -0.13480 0.03652 0.03585 -0.05156 0.05746 -0.07945 -0.00715 -0.03728 0.03097 -0.00557 -0.02448 0.00755 0.09017 0.04626 0.06876 0.16205 0.13755 0.29284 -0.04047 -0.02201 -0.03686 0.00716 0.13106 0.73483 -0.93268 0.60928 -0.44715 0.08833 -0.20142 0.09411 0.07264 0.04436 -0.00911 0.01139 0.02012 0.01875 -0.00127 0.00023 0.00102 -0.00231 -0.00324 0.00517 -0.00203 -0.00120 0.00009 -0.00014 0.00267 -0.00028 -0.00036 -0.00013 0.00030 0.00006 0.00029 0.00239 0.00328 0.00366 0.00171 -0.01031 0.02893 -0.02215 0.03701 0.03692 -0.04428 0.05320 -0.01291 0.03272 -0.05189 0.02897 0.00300 0.02827 0.03504 0.00642 -0.05418 -0.00170 -0.10922 -0.02781 0.18307 -0.14923 -0.02416 0.04078 0.01329 -0.09337 -0.09012 -0.36353 0.68849 -0.79423 -0.28357 -0.25440 -0.77480 0.24416 -0.38677 -0.23739 0.03924 0.02690 1.00787 -0.19372 0.33082 -0.68537 0.62769 0.19945 0.36708 1.31196 -0.50699 -0.70769 -0.49223 -0.28822 0.11848 -0.04657 0.11892 0.11351 0.10829 -0.08083 -0.01299 0.04907 -0.10266 0.30526 -0.12719 0.02950 -0.18539 -0.53270 0.86451 0.15309 0.40507 -0.14162 -0.08118 0.24309 0.23934 -0.05533 0.56290 0.30172 -0.96596 -0.78458 0.61498 0.20330 0.07483 0.35816 0.11441 0.24248 -0.26292 -1.50510 1.68039 -1.53127 1.32600 -0.40030 0.01630 -0.34963 0.08155 -0.58191 0.13739 -0.00550 -0.08361 -0.07788 0.00936 0.00759 0.00631 0.01577 0.00563 0.02080 -0.04349 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15976 0.83037 0.88699 0.74799 0.96653 0.94816 1.00419 0.00233 0.22839 0.24244 1.15976 0.83037 0.88707 0.74829 0.96613 0.94808 1.00437 0.00183 0.22849 0.24283 1.17440 0.81409 0.76759 0.37533 0.83942 0.92923 0.80646 -0.04561 -0.08360 0.19202 1.17440 0.81409 0.76759 0.37540 0.83948 0.92927 0.80637 -0.04570 -0.08343 0.19206 1.17438 0.81408 0.75193 0.53607 0.92015 0.92304 0.77129 0.07136 0.11729 0.25248 1.17438 0.81408 0.75192 0.53593 0.92015 0.92318 0.77136 0.07103 0.11757 0.25223 1.17440 0.81406 0.75485 0.54795 0.92530 0.92188 0.76240 0.05297 0.14149 0.22872 1.17440 0.81406 0.75486 0.54800 0.92531 0.92179 0.76242 0.05291 0.14126 0.22878 1.17450 0.81431 0.77895 0.58801 0.95230 0.77439 0.84715 0.15640 0.19030 0.20075 1.17450 0.81431 0.77894 0.58803 0.95218 0.77447 0.84722 0.15623 0.19044 0.20087 0.51381 0.24382 0.51379 0.24378 0.51201 0.23247 0.51201 0.23248 0.51273 0.26375 0.51059 0.29124 0.51271 0.26379 0.51060 0.29125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.017159 -0.017210 0.230667 0.230469 -0.332070 -0.331819 -0.324021 -0.323781 -0.477054 -0.477185 0.242372 0.242432 0.255518 0.255511 0.223516 0.198164 0.223493 0.198158 0.00000 -7.05376682e-04 -7.65783884e-01 -9.53377941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0018 -1.9464 -2.4232 3.1082 -53.6973 -53.9925 -60.8708 -0.0109 0.0029 2.5388 2.4896 2.1944 -4.6840 -0.0109 0.0029 2.5388 -0.0918 -16.9070 19.5826 -0.0179 -32.9047 -24.8882 0.0527 -9.7446 8.4749 0.0182 -1624.4391 -310.6340 -139.4056 -0.5769 1.0198 -0.3504 -32.4227 1.1298 -46.0810 -378.2105 -338.9802 -82.2346 -5.3298 0.3728 -0.1396 0 -418.5284886 7.707E-9 8.704E-5 1.8509563,1.6314545,-3.4824109,-0.0080924,0.0021223,1.887528 C01 [X(C8H8N2)] -0.0007054 -0.7657839 -0.9533779 @ 0.000099503 0.000093477 0.000061430 0.000073373 0.000061251 -0.000021030 -0.000064672 -0.000166819 -0.000102471 -0.000117629 0.000111797 0.000075011 0.000051342 0.000079755 0.000044761 0.000107033 -0.000091481 -0.000042264 -0.000002016 0.000031874 -0.000015884 -0.000043845 0.000024360 0.000024103 -0.000121980 -0.000324909 0.000092431 -0.000087176 -0.000203733 -0.000130263 -0.000048913 -0.000012299 -0.000023628 0.000010267 0.000020794 0.000011335 0.000022148 -0.000019898 0.000005959 0.000003798 -0.000013947 0.000006670 0.000015480 0.000169777 -0.000079419 0.000066227 0.000102384 -0.000004074 0.000033599 0.000064082 0.000047985 0.000003460 0.000073534 0.000049348 124.099 AuxInfo=1/0/N:9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:18N2N2C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000235513 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:18N2N2C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10502.inp" -scrdir="/scratch/" chk=000235513-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 000235513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000323 0.000088 0.009888 0.003014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.637682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 453.6654144345 116 272 116 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:18N2N2C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.695147 0.000000 1.425795 4.272358 0.000000 4.272115 1.426106 2.847805 0.000000 2.508366 3.783113 1.424011 2.456633 0.000000 3.782923 2.508929 2.457251 1.423642 1.407850 0.000000 2.434806 3.731410 1.422536 2.454208 2.453719 2.828237 0.000000 3.731426 2.434334 2.453833 1.422609 2.827599 2.453585 1.404065 0.000000 1.301048 6.524561 2.381425 5.109714 2.992195 4.365559 3.569800 4.776925 0.000000 6.524478 1.300982 5.110040 2.381273 4.366016 2.992890 4.776730 3.568956 7.177465 0.000000 2.760064 4.676384 2.184906 3.448878 1.096248 2.173272 3.446194 3.922469 2.819523 5.090425 0.000000 4.675732 2.761704 3.449326 2.185085 2.173074 1.096265 3.923153 3.446414 5.089101 2.821578 2.500908 0.000000 2.618154 4.614157 2.168190 3.452959 3.436823 3.922108 1.094312 2.181258 3.801389 5.713120 4.338268 5.016548 0.000000 4.614648 2.616566 3.452725 2.167920 3.921475 3.436409 2.181337 1.094330 5.713853 3.799356 5.015863 4.338217 2.535867 0.000000 2.065011 7.587796 3.371499 6.166218 4.047996 5.437344 4.454201 5.742890 1.098710 8.269979 3.782458 6.141360 4.491854 6.626505 0.000000 2.133325 6.396702 2.691654 5.042424 2.838802 4.128925 3.963363 4.966966 1.109670 6.860239 2.466657 4.695790 4.401424 5.963222 1.884908 0.000000 7.587943 2.065089 6.166749 3.371702 5.438625 4.049665 5.742338 4.452965 8.270193 1.098791 6.143888 3.786224 6.625038 4.488796 9.360837 7.957856 0.000000 6.397220 2.133610 5.043492 2.691741 4.130092 2.840021 4.967440 3.962972 6.860830 1.109670 4.698008 2.468915 5.963244 4.399941 7.958277 6.386039 1.884525 0.000000 C8H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:18N2N2C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 4.2278256 0.7333143 0.6399634 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= 2926 NPrTT= 15112 LenC2= 2781 LenP2D= 10141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.88D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.421221117878 -418.459672480661 -0.038451362783 -418.503232530420 -0.043560049759 -418.514991134041 -0.011758603622 -418.527708212001 -0.012717077960 -418.528414929096 -0.000706717095 -418.528417444916 -0.000002515820 -418.528419057368 -0.000001612452 -418.528473247294 -0.000054189926 -418.528473228911 0.000000018383 -418.528473350259 -0.000000121348 -418.528473377706 -0.000000027447 -418.528473379390 -0.000000001684 -418.528473379594 -0.000000000203 -418.528473379600 -0.000000000006 -418.528473379608 -0.000000000008 -418.528473380 16 4.164460689309e+02 -1.880129494097e+03 5.914895373518e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24054124. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24047620. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 6.70D+02 2.11D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 1.02D+02 2.83D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 8.44D-01 1.31D-01. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 1.90D-04 1.75D-03. 36 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 2.40D-08 2.27D-05. 6 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 2.13D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 4.80D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.683 0.005 95.507 0.001 -3.107 46.397 389.961 0.002 207.581 -0.031 -10.559 74.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT429.100S 2017-12-17T09:49:27.000+01:00 -14.01707 -14.01705 -9.94738 -9.94736 -9.94674 -9.94670 -9.91915 -9.91884 -9.91288 -9.91255 -0.86671 -0.86239 -0.77277 -0.68769 -0.68566 -0.60988 -0.56919 -0.54794 -0.51551 -0.47732 -0.45256 -0.43652 -0.40939 -0.40079 -0.39492 -0.38416 -0.36007 -0.34060 -0.33451 -0.30822 -0.28827 -0.24330 -0.23780 -0.21672 -0.19088 -0.09465 -0.06506 -0.04617 -0.00336 0.09316 0.09967 0.10172 0.10859 0.12704 0.14462 0.15480 0.15595 0.15606 0.16828 0.18045 0.20219 0.21477 0.21809 0.24007 0.25681 0.27068 0.29470 0.29851 0.30571 0.32217 0.33318 0.33323 0.34526 0.36294 0.36922 0.36960 0.38909 0.39615 0.41437 0.41859 0.42935 0.43203 0.44711 0.44739 0.48871 0.51812 0.52548 0.55985 0.57265 0.58588 0.61353 0.61833 0.61874 0.62564 0.68853 0.70082 0.75556 0.79575 0.81368 0.83031 0.83548 0.91141 0.95767 0.98330 0.99211 1.03569 1.06569 1.10570 1.12368 1.13652 1.16242 1.18018 1.32064 1.34298 1.42197 1.46518 22.27555 22.46201 22.46954 22.52897 22.56519 22.61950 22.69183 22.76357 31.48683 31.52247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.017198 -0.017247 0.230779 0.230579 -0.332111 -0.331859 -0.324050 -0.323812 -0.477072 -0.477205 0.242374 0.242435 0.255521 0.255515 0.223518 0.198173 0.223494 0.198168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.017198 -0.017247 0.230779 0.230579 -0.089737 -0.089425 -0.068529 -0.068298 -0.055382 -0.055543 0.00000 -1.78716091e-04 -1.06039329e+00 6.09160102e-01 1.93683293e+02 5.24464116e-03 9.55070162e+01 6.04061266e-04 -3.10746427e+00 4.63967562e+01 -10.7947 -4.4026 -0.0007 -0.0003 0.0008 1.6247 82.3161 111.3367 151.6126 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 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 82.3153 111.3363 151.6038 209.0616 236.2013 318.1998 358.7493 412.7184 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