Gaussian 09 GINC-KIMIK2079 CBGUSER 000279232 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.13379999999995 0 1 AuxInfo=1/0/N:12,10,11,7,8,14,13,5,9,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s3s4s6;s7;s8;s10s11;s2;s3s13;s1;s7;s8;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23330.inp" -scrdir="/scratch/" chk=000279232.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 13 13 14 5 6 15 6 13 9 14 9 23 24 7 8 9 10 16 11 17 12 18 12 19 20 14 21 22 1.4349 1.4085 1.0288 1.3587 1.3635 1.3509 1.365 1.4297 1.0218 1.0187 1.4112 1.4057 1.4584 1.3953 1.0868 1.3958 1.0902 1.3984 1.0896 1.3988 1.09 1.0871 1.4012 1.0954 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 9 9 9 23 1 1 7 1 1 2 5 5 10 5 5 11 3 3 4 7 7 12 8 8 12 10 10 11 2 2 14 3 3 13 1 1 1 2 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 6 15 15 13 14 23 24 24 7 8 8 2 9 9 10 16 16 11 17 17 4 6 6 12 18 18 12 19 19 11 20 20 14 21 21 13 22 22 124.7359 114.9357 113.9812 118.1269 118.0886 112.3697 112.4557 109.1596 117.1968 122.2849 120.3161 121.2333 118.9879 119.7419 119.4025 120.872 119.725 119.2704 120.6774 120.0494 118.4901 120.9812 120.3436 120.5374 119.5474 119.9147 120.7672 119.3899 119.8429 119.7055 120.1533 120.141 121.9088 115.7272 122.3617 121.1433 116.2794 122.5755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 15 5 5 15 15 13 13 6 6 14 14 9 9 23 23 24 24 1 1 8 8 1 1 7 7 1 1 2 2 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 2 2 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 5 6 6 6 6 6 6 13 13 9 9 14 14 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 7 8 7 8 2 9 2 9 1 9 14 21 4 6 13 22 3 6 3 6 10 16 10 16 11 17 11 17 3 4 3 4 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 3 22 3 22 -146.0394 39.1169 4.1637 -170.6799 0.2873 -177.499 -150.1632 32.0505 -178.2125 -0.4426 -0.2632 -179.7299 -174.7754 0.2952 -1.0075 179.4636 3.4996 -171.6034 -120.1508 64.7462 -174.7627 5.5023 0.1878 -179.5471 174.7851 -5.8258 0.0983 179.4875 178.261 -6.7594 0.4411 175.4206 -0.2822 179.9702 179.4558 -0.2917 -0.2951 179.754 -179.6881 0.3609 0.0896 -179.7588 179.8362 -0.0122 0.2034 -179.9481 -179.8458 0.0026 1.0312 -179.47 -179.5376 -0.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5034 LenP2D= 17369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.63D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00955 0.01327 0.01472 0.01593 0.01664 0.01797 0.01972 0.02001 0.02042 0.02052 0.02085 0.02108 0.02117 0.02121 0.02133 0.02153 0.02209 0.02331 0.02848 0.03171 0.15347 0.15831 0.15969 0.15992 0.15999 0.16000 0.16002 0.16011 0.16099 0.16237 0.21970 0.22015 0.22309 0.22993 0.23477 0.24577 0.24921 0.24950 0.26847 0.33772 0.34197 0.34404 0.34816 0.34871 0.35017 0.35168 0.36018 0.37141 0.40024 0.41122 0.41622 0.42846 0.43011 0.44001 0.44222 0.44494 0.44685 0.45754 0.45937 0.48503 0.49723 0.50813 0.51743 0.53528 0.56856 RFO step: Lambda=-2.86045246D-07. 1 2 0.00074504 0.00000036 0.00000180 0.00000179 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.68356 2.64142 1.93455 2.56428 2.59459 2.55567 2.59798 2.64889 1.93112 1.92965 2.69195 2.68642 2.74514 2.66130 2.07599 2.66788 2.06109 2.67435 2.07077 2.67140 2.07137 2.06937 2.65463 2.06685 2.06626 2.27815 2.00393 1.98803 2.04989 2.04888 2.00147 2.07946 2.02879 2.03976 2.16012 2.08317 2.13073 2.05141 2.10089 2.10304 2.09100 2.08915 2.08355 2.07669 2.12278 2.06399 2.11638 2.10228 2.10020 2.08522 2.09777 2.11883 2.07341 2.09092 2.07754 2.10111 2.10452 2.12652 2.03110 2.12537 2.11619 2.03585 2.13081 -3.05992 0.09992 -0.10446 3.05538 0.13504 -3.02517 -2.82178 0.30120 3.04607 -0.07639 -0.02750 3.13511 3.11536 -0.06131 -0.04324 3.12568 0.03242 -3.07438 -2.48818 0.68819 -3.11888 0.02183 0.00530 -3.13717 3.11281 -0.04829 -0.01010 3.11198 -2.99757 0.10818 0.12574 -3.05170 0.00222 -3.14059 -3.13849 0.00188 0.00762 -3.14127 -3.11393 0.02036 -0.00482 3.14114 3.13800 0.00078 -0.00012 3.13709 -3.13435 0.00286 0.09206 -3.07835 -3.07168 0.04109 -0.00008 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00002 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00014 -0.00002 -0.00012 -0.00008 -0.00011 -0.00001 -0.00003 0.00003 -0.00003 0.00007 -0.00004 0.00009 -0.00012 0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00005 0.00005 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00008 0.00003 -0.00005 -0.00003 -0.00018 -0.00002 -0.00011 0.00010 0.00007 -0.00002 0.00005 -0.00010 0.00008 0.00006 0.00003 -0.00001 0.00009 0.00004 0.00009 0.00005 0.00005 0.00015 0.00000 -0.00002 0.00014 0.00002 -0.00022 -0.00018 -0.00018 -0.00015 -0.00024 -0.00006 -0.00005 0.00004 0.00000 0.00016 -0.00023 0.00007 0.00001 -0.00004 0.00003 0.00004 0.00004 -0.00009 -0.00002 0.00016 -0.00015 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00008 0.00003 0.00003 -0.00011 0.00006 0.00163 0.00199 0.00135 0.00171 -0.00146 -0.00069 -0.00121 -0.00044 0.00053 -0.00026 -0.00015 0.00039 0.00016 0.00000 -0.00042 0.00015 -0.00022 -0.00008 0.00047 0.00061 0.00039 0.00025 0.00005 -0.00009 -0.00020 -0.00048 0.00016 -0.00012 -0.00039 -0.00054 0.00036 0.00021 -0.00026 -0.00011 -0.00012 0.00003 -0.00016 -0.00025 0.00011 0.00003 0.00026 0.00022 0.00010 0.00006 -0.00005 0.00000 0.00004 0.00008 0.00052 -0.00008 -0.00005 -0.00065 -0.00028 0.00011 0.00002 0.00000 0.00004 0.00020 0.00007 -0.00003 -0.00011 -0.00010 -0.00002 0.00005 0.00012 -0.00007 -0.00001 -0.00002 -0.00001 -0.00009 -0.00005 -0.00005 -0.00004 -0.00002 -0.00014 0.00000 0.00001 0.00019 0.00010 -0.00025 -0.00017 -0.00024 0.00004 0.00005 0.00019 0.00012 -0.00001 -0.00011 0.00001 -0.00009 0.00009 0.00010 -0.00009 -0.00001 -0.00001 0.00008 -0.00007 -0.00012 0.00004 0.00006 -0.00001 -0.00002 0.00002 0.00005 -0.00003 -0.00003 -0.00003 -0.00001 0.00004 0.00010 0.00020 -0.00031 0.00014 0.00016 -0.00031 -0.00096 -0.00118 -0.00067 -0.00088 0.00076 0.00101 0.00044 0.00069 0.00042 0.00016 -0.00054 -0.00009 0.00068 0.00011 -0.00048 0.00022 -0.00024 0.00032 -0.00073 -0.00017 0.00002 0.00019 0.00022 0.00040 -0.00014 -0.00048 -0.00037 -0.00071 -0.00019 -0.00078 0.00005 -0.00053 0.00008 0.00015 -0.00009 -0.00002 0.00021 0.00035 0.00056 0.00070 -0.00023 -0.00021 -0.00031 -0.00028 0.00009 0.00006 -0.00005 -0.00008 0.00072 0.00000 0.00026 -0.00047 -0.00024 0.00003 0.00005 -0.00005 0.00002 0.00002 0.00005 -0.00014 -0.00002 -0.00003 -0.00004 0.00011 0.00002 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00034 0.00013 -0.00046 -0.00035 -0.00042 -0.00011 -0.00019 0.00014 0.00007 0.00004 -0.00011 0.00017 -0.00032 0.00016 0.00011 -0.00013 0.00002 0.00003 0.00012 -0.00016 -0.00013 0.00020 -0.00009 -0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00014 0.00012 -0.00028 0.00017 0.00005 -0.00025 0.00067 0.00080 0.00069 0.00082 -0.00070 0.00032 -0.00077 0.00025 0.00095 -0.00009 -0.00069 0.00030 0.00084 0.00012 -0.00090 0.00037 -0.00047 0.00024 -0.00026 0.00045 0.00040 0.00043 0.00027 0.00030 -0.00034 -0.00096 -0.00020 -0.00082 -0.00059 -0.00132 0.00041 -0.00032 -0.00018 0.00004 -0.00022 0.00001 0.00005 0.00010 0.00068 0.00073 0.00003 0.00001 -0.00020 -0.00022 0.00004 0.00006 -0.00001 0.00000 0.00125 -0.00008 0.00021 -0.00112 2.68332 2.64146 1.93460 2.56423 2.59461 2.55569 2.59803 2.64874 1.93111 1.92963 2.69191 2.68653 2.74516 2.66131 2.07604 2.66789 2.06107 2.67435 2.07077 2.67144 2.07137 2.06940 2.65464 2.06685 2.06626 2.27849 2.00406 1.98757 2.04954 2.04846 2.00136 2.07927 2.02893 2.03983 2.16016 2.08306 2.13090 2.05110 2.10106 2.10314 2.09087 2.08917 2.08358 2.07681 2.12262 2.06386 2.11657 2.10219 2.10018 2.08518 2.09783 2.11885 2.07340 2.09092 2.07752 2.10111 2.10455 2.12666 2.03122 2.12509 2.11636 2.03590 2.13056 -3.05926 0.10072 -0.10377 3.05621 0.13434 -3.02485 -2.82254 0.30145 3.04702 -0.07649 -0.02819 3.13541 3.11619 -0.06120 -0.04414 3.12605 0.03196 -3.07415 -2.48844 0.68864 -3.11848 0.02226 0.00558 -3.13686 3.11247 -0.04925 -0.01031 3.11116 -2.99816 0.10686 0.12615 -3.05202 0.00204 -3.14055 -3.13871 0.00189 0.00767 -3.14117 -3.11325 0.02109 -0.00480 3.14115 3.13780 0.00056 -0.00008 3.13714 -3.13436 0.00287 0.09331 -3.07843 -3.07147 0.03997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000034 0.002768 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.952310e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 13 13 14 5 6 15 6 13 9 14 9 23 24 7 8 9 10 16 11 17 12 18 12 19 20 14 21 22 1.4201 1.3978 1.0237 1.357 1.373 1.3524 1.3748 1.4017 1.0219 1.0211 1.4245 1.4216 1.4527 1.4083 1.0986 1.4118 1.0907 1.4152 1.0958 1.4136 1.0961 1.0951 1.4048 1.0937 1.0934 -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 = -0.0001|-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 = 0.0|-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 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 5 5 6 6 9 9 9 23 1 1 7 1 1 2 5 5 10 5 5 11 3 3 4 7 7 12 8 8 12 10 10 11 2 2 14 3 3 13 1 1 1 2 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 6 15 15 13 14 23 24 24 7 8 8 2 9 9 10 16 16 11 17 17 4 6 6 12 18 18 12 19 19 11 20 20 14 21 21 13 22 22 130.5286 114.817 113.9055 117.45 117.3921 114.6756 119.1445 116.2414 116.8696 123.7656 119.3567 122.0818 117.5372 120.3724 120.495 119.8056 119.6994 119.3786 118.9855 121.6262 118.2581 121.2594 120.4517 120.3326 119.474 120.1933 121.4001 118.7979 119.8007 119.0344 120.3848 120.5803 121.8406 116.3735 121.7746 121.2489 116.6454 122.0864 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 6 6 15 15 5 5 15 15 13 13 6 6 14 14 9 9 23 23 24 24 1 1 8 8 1 1 7 7 1 1 2 2 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 2 2 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 5 5 5 5 6 6 6 6 6 6 13 13 9 9 14 14 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 7 8 7 8 2 9 2 9 1 9 14 21 4 6 13 22 3 6 3 6 10 16 10 16 11 17 11 17 3 4 3 4 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 3 22 3 -175.3208 5.7248 -5.985 175.0606 7.7373 -173.3294 -161.6758 17.2574 174.5267 -4.3769 -1.5758 179.6285 178.4969 -3.5129 -2.4772 179.0881 1.8578 -176.1492 -142.5624 39.4306 -178.6989 1.2508 0.3038 -179.7465 178.351 -2.7668 -0.5789 178.3033 -171.7482 6.1982 7.2042 -174.8494 0.1274 -179.9427 -179.8223 0.1076 0.4364 -179.9817 -178.4152 1.1667 -0.2764 179.9743 179.7942 0.0449 -0.0071 179.7417 -179.5849 0.164 5.2749 -176.3765 -175.9942 -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 0 176.13379999999995 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15915 0.83111 0.81906 0.78335 0.94735 0.99036 1.17151 0.11090 0.19185 0.47711 1.15970 0.83037 0.88379 0.73837 1.11007 0.97984 0.85172 0.18202 -0.00191 0.29918 1.15973 0.83037 0.88706 0.73053 1.09146 0.99800 0.84560 0.18293 -0.00167 0.28966 1.15930 0.83104 0.83781 0.78531 1.04889 0.94855 1.09263 0.29222 0.21078 0.41176 1.17439 0.81409 0.76727 0.30648 0.82285 0.90962 0.84120 -0.11352 -0.11053 0.09083 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-0.4501 -36.7176 8.5889 -8.1586 21.5281 -12.7723 -10.6916 5.6077 2.5462 8.4793 19.4125 -3352.0760 -710.6338 -170.2069 -82.4623 13.8759 -26.0057 47.9280 -8.1608 27.9230 -592.4464 -641.1258 -152.4173 -8.4238 13.0714 -16.5223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13379999999995 AuxInfo=1/0/N:12,10,11,7,8,14,13,5,9,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s3s4s6;s7;s8;s10s11;s2;s3s13;s1;s7;s8;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410385 0.000000 3.681374 2.844345 0.000000 2.812595 3.710327 2.364076 0.000000 1.420078 3.045834 4.986295 4.202076 0.000000 1.397782 1.356960 2.445021 2.477715 2.559331 0.000000 2.423728 4.440092 6.099635 4.863462 1.424521 3.777397 0.000000 2.506312 2.976166 5.507629 5.241588 1.421592 3.122800 2.456778 0.000000 2.437528 2.438224 1.352401 1.401730 3.813043 1.452666 4.825988 4.548267 0.000000 3.726238 5.440116 7.397308 6.260303 2.459403 5.002551 1.408298 2.836232 6.159697 0.000000 3.773672 4.333816 6.919280 6.553316 2.446058 4.527970 2.812594 1.411779 5.943410 2.437851 0.000000 4.263751 5.408187 7.762114 7.001514 2.845904 5.317469 2.449315 2.463968 6.643012 1.415204 1.413645 0.000000 3.636673 1.373000 2.422219 4.127035 4.412962 2.333273 5.794460 4.286673 2.726230 6.810820 5.592251 6.736481 0.000000 4.130766 2.427666 1.374792 3.611430 5.214280 2.739841 6.497120 5.387168 2.330206 7.668040 6.759171 7.792132 1.404770 0.000000 1.023722 3.264753 3.855757 2.390703 2.070020 2.039980 2.519422 3.378906 2.530606 3.925040 4.515700 4.749197 4.352635 4.583903 0.000000 2.631248 4.940649 6.114312 4.522188 2.189024 4.020179 1.098565 3.452771 4.788096 2.173287 3.911153 3.442121 6.230394 6.723563 2.275440 0.000000 2.749220 2.255302 5.008109 5.206409 2.170993 2.839799 3.440107 1.090680 4.266306 3.926599 2.190336 3.458088 3.432796 4.659345 3.748602 4.347137 0.000000 4.591596 6.471131 8.267958 6.923208 3.448126 5.931240 2.168574 3.932003 6.988275 1.095806 3.435297 2.182530 7.840170 8.633427 4.603423 2.491750 5.022291 0.000000 4.664039 4.758640 7.499176 7.395634 3.433935 5.212057 3.908695 2.164605 6.651021 3.433208 1.096122 2.177167 5.880698 7.157850 5.488009 5.007257 2.512006 4.345207 0.000000 5.358645 6.421360 8.841571 8.087712 3.940965 6.398798 3.442441 3.455005 7.734854 2.183966 2.184644 1.095065 7.722892 8.827012 5.822996 4.346655 4.364338 2.520197 2.515525 0.000000 4.505575 2.101320 3.418092 5.219381 5.057970 3.307915 6.468248 4.641748 3.819287 7.340770 5.806956 7.068316 1.093732 2.188092 5.306422 7.025250 3.647505 8.405567 5.895602 7.976775 0.000000 5.221366 3.423325 2.105686 4.467684 6.293659 3.832557 7.583921 6.398818 3.306154 8.743189 7.744977 8.824918 2.191070 1.093419 5.644816 7.804561 5.604567 9.715056 8.070037 9.843642 2.561814 0.000000 3.826949 4.485969 2.482808 1.021907 5.221792 3.365717 5.850017 6.245101 2.050651 7.251160 7.569012 8.020210 4.655787 3.851055 3.367190 5.436141 6.155408 7.875241 8.396468 9.105251 5.732847 4.514333 0.000000 2.673488 4.054156 3.217091 1.021128 3.915489 2.753710 4.394663 5.045976 2.098028 5.759749 6.263155 6.580093 4.690145 4.371068 2.147066 3.982488 5.165084 6.354312 7.157866 7.640959 5.758330 5.283655 1.734868 0.000000 1.7425347 0.3817656 0.3151116 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5025 LenP2D= 17303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.67D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -605.059701901984 -605.088034841744 -0.028332939760 -605.213239027832 -0.125204186088 -605.210923543575 0.002315484257 -605.264397231367 -0.053473687793 -605.265776874805 -0.001379643438 -605.265817323486 -0.000040448681 -605.265863734646 -0.000046411159 -605.265865831032 -0.000002096386 -605.265875368108 -0.000009537076 -605.265875186365 0.000000181742 -605.265875583329 -0.000000396964 -605.265875649941 -0.000000066612 -605.265875663715 -0.000000013773 -605.265875664622 -0.000000000907 -605.265875664605 0.000000000017 -605.265875664616 -0.000000000012 -605.265875665 17 6.025688818096e+02 -3.017508360633e+03 1.005214554193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89479324e-02 7.01013693e-01 3.31447455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002880258 -0.008284312 -0.010450520 -0.005563457 0.003814350 0.002140899 0.000538443 0.007712418 -0.002213595 -0.000301922 -0.012544333 0.006642304 0.014261827 0.013713891 0.001438845 0.004959416 0.005378550 0.006672220 0.002444109 -0.000250282 0.000872871 0.007581572 -0.005989207 0.005448619 -0.003587160 0.005143342 -0.006176957 -0.008541962 0.005870839 -0.004921497 -0.001704467 -0.007868911 0.003250926 -0.010404472 -0.004081818 -0.000102298 -0.000718733 -0.005459269 -0.000648083 0.005593755 -0.004531459 -0.000605959 0.002268183 -0.000901055 0.003806763 0.002844092 0.006015985 -0.002658141 0.000933116 0.001040136 -0.000831785 -0.003119302 0.002235925 -0.001919492 -0.000575798 -0.003324073 0.001921747 -0.005385669 -0.001839717 -0.000042834 0.001580254 0.000670936 -0.000289599 -0.000498840 -0.001238866 0.000290042 0.006098854 -0.001289951 -0.005050151 -0.011582099 0.006006881 0.003425677 0.014261827 0.005280745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.274313726142 -605.274334895509 -0.000021169367 -605.274334728966 0.000000166543 -605.274335035028 -0.000000306062 -605.274335065216 -0.000000030188 -605.274335068922 -0.000000003706 -605.274335069180 -0.000000000258 -605.274335069200 -0.000000000020 -605.274335069216 -0.000000000015 -605.274335069 9 6.023368166660e+02 -3.010224436714e+03 1.001649525714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -14.044147 -14.026186 -14.007041 -14.005744 -9.988363 -9.988018 -9.953748 -9.934067 -9.933457 -9.907639 -9.906508 -9.902095 -9.898851 -9.893641 -0.922609 -0.876039 -0.852483 -0.810147 -0.767222 -0.700040 -0.673262 -0.664924 -0.603543 -0.596259 -0.554969 -0.539654 -0.514424 -0.485696 -0.480109 -0.471625 -0.442180 -0.433939 -0.413204 -0.398458 -0.390459 -0.383498 -0.370864 -0.364155 -0.349308 -0.317562 -0.310338 -0.300313 -0.296537 -0.259445 -0.242763 -0.223473 -0.216380 -0.200697 -0.174794 -0.069661 -0.045179 -0.034541 -0.012243 0.031195 0.081534 0.083078 0.099325 0.105502 0.110035 0.130374 0.137224 0.138893 0.140411 0.147365 0.159533 0.165336 0.179896 0.194425 0.206415 0.222905 0.227588 0.243295 0.253951 0.261900 0.278591 0.280771 0.289818 0.294119 0.312656 0.316223 0.323114 0.334369 0.336382 0.338810 0.349482 0.360112 0.363698 0.367793 0.377682 0.380840 0.386836 0.396118 0.402123 0.409170 0.412651 0.422929 0.432168 0.443162 0.447908 0.470714 0.476564 0.484433 0.487567 0.499623 0.536480 0.560481 0.575528 0.581473 0.596997 0.601869 0.626201 0.627795 0.635481 0.656730 0.662415 0.702606 0.712957 0.732100 0.776256 0.790070 0.814620 0.832251 0.886560 0.895700 0.907032 0.919620 0.926921 0.934361 0.969492 0.972804 1.014578 1.017864 1.056742 1.070913 1.125301 1.146443 1.177175 1.194300 1.277227 1.287603 1.327269 1.370093 1.421100 1.485912 1.495424 1.569434 22.283199 22.361796 22.401382 22.553157 22.561047 22.619864 22.627251 22.637101 22.681025 22.775287 31.450173 31.498860 31.509041 31.573863 22.045195 22.046818 22.046368 22.045852 15.957230 15.955511 15.957291 15.955892 15.955894 15.954886 15.956248 15.955886 15.956244 15.954349 1.794961 1.939104 1.905557 2.077441 1.569193 1.743037 1.602711 1.721731 1.694897 1.695630 1.450242 1.635688 1.413735 1.435589 1.567883 1.425743 1.449381 1.421618 1.302682 1.173526 1.425152 1.323795 1.195253 1.529239 1.170716 1.402097 1.318864 1.353980 1.252193 1.458381 1.913957 1.137856 1.463072 1.892254 1.567588 1.839742 1.584533 1.387509 1.633468 1.411360 1.345403 1.995688 1.441721 1.350414 1.788247 1.327047 1.377193 1.362887 1.207299 1.369920 1.830201 1.683669 1.608000 1.853133 1.718078 1.225612 1.102664 1.435625 1.304745 1.205530 1.297071 1.329132 1.418657 1.412242 1.339681 1.431918 1.770259 1.465629 1.660935 1.749402 1.821662 1.430435 1.530220 2.197566 1.869683 1.562155 1.635450 1.801319 1.773370 2.401325 1.751208 2.600142 2.338011 2.167568 1.810047 1.789575 2.066042 1.880390 1.745483 2.681886 2.359118 2.892944 2.196150 2.102451 2.665322 2.240777 2.664142 2.421772 2.760431 1.972829 1.976901 2.502599 2.575241 2.422160 2.259387 2.801627 2.580123 2.849399 2.505200 2.815488 2.775292 3.009132 2.778907 2.897118 2.796021 2.852938 2.842099 2.869601 2.753907 2.800964 2.664956 2.619838 2.697106 2.547137 3.012853 2.786763 3.531640 2.969473 3.748591 3.687184 3.026981 4.065540 57.409666 57.410820 57.406249 57.408268 57.406167 57.392996 57.389159 57.391690 57.396245 57.381336 80.071855 80.071823 80.071213 80.067610 6.023368166660D+02 PT1065S 2018-03-23T00:16:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N N C C C C C C C C C C H H H H H H H H H H -0.481752 -0.033156 -0.013656 -0.618296 0.497331 0.115553 -0.464572 -0.341415 -0.014594 -0.200319 -0.225339 -0.260761 -0.273674 -0.285479 0.317732 0.230242 0.273185 0.227717 0.228578 0.231515 0.238665 0.240040 0.314006 0.298448 0.00000 -9.98802 -9.95375 -9.93407 -9.93346 -9.90764 -9.90651 -9.90210 -9.89885 -9.89364 -0.92261 -0.87604 -0.85248 -0.81015 -0.76722 -0.70004 -0.67326 -0.66492 -0.60354 -0.59626 -0.55497 -0.53965 -0.51442 -0.48570 -0.48011 -0.47163 -0.44218 -0.43394 -0.41320 -0.39846 -0.39046 -0.38350 -0.37086 -0.36415 -0.34931 -0.31756 -0.31034 -0.30031 -0.29654 -0.25944 -0.24276 -0.22347 -0.21638 -0.20070 -0.17479 -0.06966 -0.04518 -0.03454 -0.01224 0.03119 0.08153 0.08308 0.09932 0.10550 0.11004 0.13037 0.13722 0.13889 0.14041 0.14736 0.15953 0.16534 0.17990 0.19442 0.20642 0.22291 0.22759 0.24329 0.25395 0.26190 0.27859 0.28077 0.28982 0.29412 0.31266 0.31622 0.32311 0.33437 0.33638 0.33881 0.34948 0.36011 0.36370 0.36779 0.37768 0.38084 0.38684 0.39612 0.40212 0.40917 0.41265 0.42293 0.43217 0.44316 0.44791 0.47071 0.47656 0.48443 0.48757 0.49962 0.53648 0.56048 0.57553 0.58147 0.59700 0.60187 0.62620 0.62780 0.63548 0.65673 0.66241 0.70261 0.71296 0.73210 0.77626 0.79007 0.81462 0.83225 0.88656 0.89570 0.90703 0.91962 0.92692 0.93436 0.96949 0.97280 1.01458 1.01786 1.05674 1.07091 1.12530 1.14644 1.17717 1.19430 1.27723 1.28760 1.32727 1.37009 1.42110 1.48591 1.49542 1.56943 22.28320 22.36180 22.40138 22.55316 22.56105 22.61986 22.62725 22.63710 22.68103 22.77529 31.45017 31.49886 31.50904 31.57386 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 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 -14.04415 -14.02619 -14.00704 -14.00574 -9.98836 -9.98802 -9.95375 -9.93407 -9.93346 -9.90764 -9.90651 -9.90210 -9.89885 -9.89364 -0.92261 -0.87604 -0.85248 -0.81015 -0.76722 -0.70004 -0.67326 -0.66492 -0.60354 -0.59626 -0.55497 -0.53965 -0.51442 -0.48570 -0.48011 -0.47163 -0.44218 -0.43394 -0.41320 -0.39846 -0.39046 -0.38350 -0.37086 -0.36415 -0.34931 -0.31756 -0.31034 -0.30031 -0.29654 -0.25944 -0.24276 -0.22347 -0.21638 -0.20070 -0.17479 -0.06966 -0.04518 -0.03454 -0.01224 0.03119 0.08153 0.08308 0.09932 0.10550 0.11004 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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 N N N N C C C C C C C C C C H H H H H H H H H H -0.481500 -0.065103 -0.030985 -0.643174 0.457470 0.138375 -0.458014 -0.340387 0.032620 -0.199357 -0.220043 -0.260634 -0.270749 -0.280492 0.310659 0.215257 0.312823 0.223879 0.223119 0.227147 0.238107 0.238787 0.328354 0.303839 0.00000 -1.38051410e-01 1.00795000e+00 1.83282751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3509 2.5620 0.4659 2.6275 -80.5898 -66.4835 -86.7071 -0.8482 1.6183 -0.6813 -2.6630 11.4433 -8.7803 -0.8482 1.6183 -0.6813 -44.1764 22.2744 -12.0075 18.1730 -13.8072 -4.1191 6.7656 1.6509 4.7208 10.3965 -3453.7435 -693.7894 -122.7447 -97.4105 -9.2986 13.9712 47.8895 -15.5224 49.4356 -611.3319 -679.1093 -167.0882 -8.0784 7.6321 -10.9387 0 -605.2743351 8.332E-9 4.686E-5 -1.9798752,8.5078205,-6.5279453,-0.6305807,1.2031422,-0.5065012 C01 [X(C10H10N4)] -0.1380514 1.00795 0.1832828 @ -0.000158106 -0.000064463 0.000063401 -0.000026256 -0.000031726 -0.000016310 0.000095063 0.000083520 0.000038974 0.000021072 -0.000025624 -0.000012225 0.000115733 0.000121895 -0.000046909 0.000066638 -0.000033540 -0.000108184 -0.000023549 -0.000054351 -0.000000874 -0.000031136 -0.000029622 0.000063375 -0.000058890 0.000030281 0.000057919 -0.000003521 -0.000001329 0.000023656 0.000009070 0.000005925 0.000000527 0.000001339 0.000002693 -0.000020971 0.000002436 0.000055210 0.000102990 -0.000068218 -0.000003610 -0.000092985 0.000054790 0.000024614 0.000016582 0.000011567 0.000003103 -0.000014172 -0.000025491 -0.000008758 -0.000030894 0.000010852 -0.000002197 -0.000009998 0.000000327 0.000006647 0.000014479 -0.000001263 0.000003279 0.000005401 0.000022778 0.000000396 -0.000002020 -0.000007608 -0.000013806 0.000012048 -0.000012576 -0.000026625 -0.000010089 0.000004950 -0.000041911 -0.000033720 176.13379999999995 AuxInfo=1/0/N:12,10,11,7,8,14,13,5,9,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s3s4s6;s7;s8;s10s11;s2;s3s13;s1;s7;s8;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000279232 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:12,10,11,7,8,14,13,5,9,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s3s4s6;s7;s8;s10s11;s2;s3s13;s1;s7;s8;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23867.inp" -scrdir="/scratch/" chk=000279232-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000253 0.000062 0.027447 0.009527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.802110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.9637487557 160 376 160 49 49 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 24 24 24 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 0 176.13379999999995 AuxInfo=1/0/N:12,10,11,7,8,14,13,5,9,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s3s4s6;s7;s8;s10s11;s2;s3s13;s1;s7;s8;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410385 0.000000 3.681374 2.844345 0.000000 2.812595 3.710327 2.364076 0.000000 1.420078 3.045833 4.986295 4.202076 0.000000 1.397781 1.356960 2.445022 2.477716 2.559331 0.000000 2.423729 4.440092 6.099636 4.863463 1.424522 3.777397 0.000000 2.506311 2.976166 5.507629 5.241587 1.421591 3.122800 2.456779 0.000000 2.437528 2.438224 1.352401 1.401731 3.813043 1.452666 4.825989 4.548267 0.000000 3.726238 5.440116 7.397309 6.260303 2.459403 5.002551 1.408298 2.836232 6.159697 0.000000 3.773671 4.333815 6.919279 6.553315 2.446057 4.527969 2.812594 1.411779 5.943410 2.437851 0.000000 4.263752 5.408188 7.762115 7.001515 2.845904 5.317469 2.449315 2.463969 6.643013 1.415205 1.413646 0.000000 3.636673 1.373001 2.422220 4.127035 4.412961 2.333273 5.794461 4.286673 2.726230 6.810820 5.592250 6.736481 0.000000 4.130766 2.427666 1.374791 3.611429 5.214279 2.739842 6.497121 5.387167 2.330205 7.668039 6.759171 7.792132 1.404771 0.000000 1.023722 3.264753 3.855758 2.390703 2.070019 2.039979 2.519422 3.378905 2.530606 3.925039 4.515700 4.749197 4.352635 4.583903 0.000000 2.631248 4.940648 6.114312 4.522188 2.189024 4.020178 1.098565 3.452771 4.788096 2.173287 3.911153 3.442122 6.230394 6.723562 2.275439 0.000000 2.749219 2.255302 5.008109 5.206409 2.170993 2.839799 3.440107 1.090679 4.266306 3.926599 2.190335 3.458088 3.432796 4.659345 3.748601 4.347136 0.000000 4.591596 6.471131 8.267959 6.923208 3.448126 5.931240 2.168574 3.932003 6.988276 1.095806 3.435297 2.182531 7.840170 8.633427 4.603423 2.491751 5.022291 0.000000 4.664040 4.758640 7.499176 7.395634 3.433935 5.212057 3.908695 2.164606 6.651021 3.433207 1.096122 2.177167 5.880698 7.157850 5.488008 5.007258 2.512006 4.345207 0.000000 5.358646 6.421360 8.841572 8.087713 3.940965 6.398798 3.442441 3.455005 7.734854 2.183965 2.184645 1.095065 7.722892 8.827012 5.822996 4.346656 4.364338 2.520198 2.515525 0.000000 4.505575 2.101320 3.418093 5.219382 5.057970 3.307916 6.468249 4.641748 3.819288 7.340769 5.806955 7.068317 1.093732 2.188093 5.306422 7.025250 3.647505 8.405567 5.895602 7.976775 0.000000 5.221366 3.423325 2.105686 4.467685 6.293659 3.832558 7.583922 6.398818 3.306154 8.743189 7.744977 8.824919 2.191070 1.093420 5.644816 7.804561 5.604568 9.715057 8.070038 9.843643 2.561815 0.000000 3.826949 4.485969 2.482809 1.021906 5.221792 3.365717 5.850018 6.245101 2.050651 7.251160 7.569012 8.020211 4.655787 3.851055 3.367190 5.436141 6.155408 7.875241 8.396468 9.105251 5.732847 4.514334 0.000000 2.673487 4.054156 3.217092 1.021128 3.915489 2.753710 4.394663 5.045975 2.098028 5.759749 6.263154 6.580093 4.690144 4.371068 2.147065 3.982487 5.165083 6.354311 7.157866 7.640959 5.758330 5.283655 1.734868 0.000000 C10H10N4 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 0 176.13379999999995 AuxInfo=1/0/N:12,10,11,7,8,14,13,5,9,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24NN2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s5;s5;s3s4s6;s7;s8;s10s11;s2;s3s13;s1;s7;s8;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7425346 0.3817656 0.3151116 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= 5460 NPrTT= 28290 LenC2= 5025 LenP2D= 17303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.67D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -605.071769607643 -605.094326735833 -0.022557128191 -605.216051837687 -0.121725101854 -605.212476162431 0.003575675257 -605.272934898525 -0.060458736094 -605.274184134534 -0.001249236009 -605.274266576505 -0.000082441971 -605.274327979701 -0.000061403196 -605.274330488930 -0.000002509228 -605.274327872172 0.000002616758 -605.274327683407 0.000000188765 -605.274328077913 -0.000000394505 -605.274328130976 -0.000000053064 -605.274328146651 -0.000000015675 -605.274328147935 -0.000000001284 -605.274328147960 -0.000000000025 -605.274328147956 0.000000000004 -605.274328148 17 6.023368861145e+02 -3.010224629394e+03 1.001649666376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 6.47D+02 1.66D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 1.19D+02 2.70D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 6.35D-01 1.08D-01. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 2.22D-04 1.68D-03. 56 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 5.45D-08 2.63D-05. 9 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 5.23D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 7.41D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.712 -10.317 152.375 -1.841 -2.570 55.513 437.457 -35.161 350.682 -5.577 -8.322 83.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT925.300S 2018-03-23T00:20:49.000+01:00 -14.04415 -14.02619 -14.00705 -14.00575 -9.98837 -9.98802 -9.95374 -9.93407 -9.93346 -9.90763 -9.90650 -9.90209 -9.89884 -9.89363 -0.92261 -0.87604 -0.85248 -0.81015 -0.76722 -0.70004 -0.67326 -0.66492 -0.60354 -0.59626 -0.55496 -0.53965 -0.51442 -0.48569 -0.48011 -0.47163 -0.44218 -0.43394 -0.41320 -0.39846 -0.39045 -0.38349 -0.37086 -0.36416 -0.34930 -0.31756 -0.31034 -0.30031 -0.29654 -0.25945 -0.24277 -0.22347 -0.21638 -0.20070 -0.17479 -0.06966 -0.04518 -0.03453 -0.01224 0.03119 0.08153 0.08308 0.09934 0.10550 0.11004 0.13038 0.13723 0.13889 0.14041 0.14737 0.15954 0.16534 0.17989 0.19442 0.20642 0.22296 0.22760 0.24329 0.25395 0.26190 0.27866 0.28082 0.28983 0.29410 0.31269 0.31625 0.32308 0.33437 0.33637 0.33879 0.34950 0.36013 0.36373 0.36779 0.37768 0.38086 0.38687 0.39608 0.40211 0.40915 0.41274 0.42293 0.43218 0.44318 0.44792 0.47072 0.47657 0.48442 0.48754 0.49963 0.53651 0.56049 0.57555 0.58148 0.59700 0.60187 0.62618 0.62779 0.63549 0.65660 0.66242 0.70256 0.71295 0.73210 0.77628 0.79008 0.81464 0.83226 0.88657 0.89571 0.90702 0.91962 0.92692 0.93438 0.96951 0.97283 1.01456 1.01787 1.05675 1.07101 1.12534 1.14644 1.17718 1.19431 1.27721 1.28763 1.32730 1.37010 1.42108 1.48591 1.49543 1.56943 22.28320 22.36180 22.40138 22.55317 22.56105 22.61986 22.62725 22.63711 22.68103 22.77530 31.45017 31.49886 31.50904 31.57386 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 N N N N C C C C C C C C C C H H H H H H H H H H -0.481547 -0.065184 -0.030937 -0.643123 0.457686 0.138478 -0.457981 -0.340485 0.032534 -0.199375 -0.219961 -0.260682 -0.270795 -0.280522 0.310678 0.215201 0.312785 0.223881 0.223077 0.227167 0.238111 0.238778 0.328369 0.303848 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 N N N N C C C C C C C C C C -0.170868 -0.065184 -0.030937 -0.010907 0.457686 0.138478 -0.242780 -0.027700 0.032534 0.024506 0.003115 -0.033515 -0.032684 -0.041744 0.00000 -1.02476231e-01 9.84360532e-01 2.98850517e-01 2.33711683e+02 -1.03172714e+01 1.52374800e+02 -1.84089327e+00 -2.56955286e+00 5.55127393e+01 -12.9479 0.0004 0.0007 0.0008 1.5651 10.0722 43.1786 57.2518 112.2537 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 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 42.7744 57.2499 112.2515 144.5745 217.5000 231.5222 296.4228 317.1634 377.0681 408.3136 419.7788 473.2987 510.1636 562.3865 567.1507 579.0764 611.5836 621.9283 646.1655 656.5321 696.0164 763.9977 767.5514 803.6297 826.1327 831.2716 838.1069 907.0691 910.8784 914.8878 968.1920 983.2659 997.9566 1001.2425 1026.3823 1070.7540 1090.1715 1151.4667 1170.4012 1186.5822 1238.7362 1271.3389 1287.5990 1321.3602 1353.3080 1381.7864 1420.9317 1434.9815 1453.6678 1486.9776 1501.2979 1521.5650 1555.7906 1599.9461 1614.5093 1625.2930 3102.7355 3129.6162 3141.6492 3145.0768 3164.0855 3173.1993 3192.8340 3493.4382 3508.8081 3632.7048 4.0503 5.4120 4.9040 5.0301 4.4052 3.9851 5.1546 4.2571 1.1763 2.9608 3.8899 4.9052 2.8234 6.4782 3.1862 6.3679 4.0930 3.3427 1.5184 1.5770 1.9617 1.7145 9.0236 5.6087 1.9220 2.0395 1.3191 6.3226 1.4280 1.4085 1.3516 5.6308 1.3351 2.0042 2.0828 2.2199 1.6364 2.2920 1.0540 1.1125 2.3904 3.0312 1.9229 1.4633 2.8389 5.5230 2.2021 2.2768 3.9825 2.1943 3.2719 7.1632 3.3989 3.9995 4.2036 1.3251 1.0887 1.0865 1.0932 1.0876 1.0997 1.0996 1.0951 1.0451 1.0749 1.1012 0.0044 0.0105 0.0364 0.0619 0.1228 0.1259 0.2669 0.2523 0.0985 0.2908 0.4039 0.6474 0.4330 1.2072 0.6038 1.2581 0.9020 0.7618 0.3735 0.4005 0.5599 0.5896 3.1322 2.1341 0.7729 0.8303 0.5459 3.0650 0.6981 0.6946 0.7465 3.2074 0.7834 1.1838 1.2927 1.4995 1.1459 1.7905 0.8507 0.9229 2.1611 2.8866 1.8784 1.5053 3.0633 6.2131 2.6196 2.7622 4.9583 2.8586 4.3449 9.7710 4.8473 6.0321 6.4558 2.0623 6.1750 6.2699 6.3571 6.3383 6.4869 6.5235 6.5772 7.5148 7.7975 8.5622 0.1824 0.1704 0.5263 0.6899 1.5088 2.7352 3.5152 14.6391 60.0345 0.3292 8.0452 11.7896 23.4158 2.5775 9.4439 1.5001 28.8498 37.8810 209.3251 33.7263 55.3558 95.0332 1.8308 7.9658 18.8428 25.6098 2.7017 8.5004 11.2330 0.5260 0.1381 2.1139 2.2494 5.4620 9.2044 0.7944 12.7205 24.1394 0.3174 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