Gaussian 09 GINC-KIMIK2133 CBGUSER 000032004 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 221.60149999999993 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,15,16,5,14,6,7,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26ClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s2s3s5;s6;s6;s5;s5;s8;s9;s1s12s13;s4s10;s4s11;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16111.inp" -scrdir="/scratch/" chk=000032004.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032004 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 15 16 14 6 7 7 25 26 15 16 7 10 11 8 9 12 17 13 18 15 19 16 20 14 21 14 22 23 24 1.721 1.3985 1.3087 1.3813 1.0143 1.0142 1.352 1.3518 1.4998 1.3681 1.3679 1.3949 1.3949 1.3948 1.087 1.3948 1.0869 1.3855 1.0832 1.3855 1.0828 1.3949 1.087 1.395 1.0869 1.085 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 7 7 25 15 7 7 10 2 2 8 2 2 3 6 6 12 6 6 13 5 5 15 5 5 16 8 8 14 9 9 14 1 1 12 4 4 10 4 4 11 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 25 26 26 16 10 11 11 8 9 9 3 5 5 12 17 17 13 18 18 15 19 19 16 20 20 14 21 21 14 22 22 12 13 13 10 23 23 11 24 24 119.3412 121.4855 122.6445 115.7462 116.371 118.4613 118.4753 123.0635 120.0127 119.999 119.9883 126.2737 116.3334 117.3926 120.0086 120.5281 119.4633 120.0121 120.5338 119.4541 116.244 123.7782 119.9747 116.2395 124.1878 119.5574 120.0 119.1975 120.8025 119.9924 119.2026 120.805 119.9979 120.0034 119.9987 124.0334 115.1676 120.7989 124.0486 115.1562 120.7944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 6 6 25 25 26 26 16 16 15 15 10 10 11 11 7 7 11 11 7 7 10 10 2 2 9 9 2 2 8 8 6 6 17 17 6 6 18 18 5 5 19 19 5 5 20 20 8 8 21 21 9 9 22 22 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 7 7 7 7 7 7 15 15 16 16 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 8 9 3 5 2 5 2 5 10 23 11 24 2 3 2 3 15 19 15 19 16 20 16 20 12 17 12 17 13 18 13 18 14 21 14 21 14 22 14 22 4 23 4 23 4 24 4 24 1 13 1 13 1 12 1 12 89.9997 -89.989 0.0755 179.8667 -0.7898 179.421 174.9935 -4.7958 -0.0018 -179.853 -0.0029 -179.6771 -30.0042 149.8062 150.0069 -30.1827 -179.9941 -0.6436 -0.0058 179.3447 179.99 -1.4461 0.0016 178.5655 -179.9896 0.032 -0.0009 -179.9793 179.9875 -0.0404 -0.0012 179.9709 0.0082 -179.9886 179.9868 -0.01 -0.0039 179.9973 -179.9763 0.0249 0.006 179.8492 -179.3708 0.4724 0.003 179.6597 -178.6313 1.0254 -179.9703 -0.0133 0.0264 179.9834 179.9682 0.0112 -0.0331 -179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6340 LenP2D= 21164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.64D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00505 0.00819 0.01753 0.01956 0.02138 0.02146 0.02157 0.02158 0.02161 0.02171 0.02182 0.02215 0.02274 0.02303 0.02321 0.02341 0.02407 0.02436 0.02505 0.02876 0.03304 0.04530 0.13139 0.14263 0.15269 0.15577 0.15949 0.15990 0.16001 0.16036 0.16098 0.16165 0.17049 0.21470 0.21838 0.22028 0.23128 0.23353 0.24107 0.24905 0.25013 0.25555 0.27237 0.30543 0.31484 0.35055 0.35161 0.35175 0.35300 0.35376 0.35415 0.35632 0.35891 0.36954 0.41765 0.42246 0.43849 0.44667 0.45004 0.45506 0.45667 0.46561 0.46646 0.47394 0.48140 0.48968 0.49859 0.50815 0.53741 0.55284 0.68053 RFO step: Lambda=-1.31987794D-08. 1 2 0.00039050 0.00000007 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.45067 2.67342 2.49227 2.63004 1.92649 1.92158 2.58891 2.57950 2.83174 2.67964 2.68165 2.70031 2.69276 2.66803 2.07142 2.66282 2.06776 2.66394 2.06554 2.67181 2.07050 2.66001 2.06766 2.66429 2.06728 2.07008 2.07098 2.16030 2.08556 2.11002 2.06133 2.03571 2.08477 2.14521 2.05319 2.15071 2.06362 2.06539 2.19046 2.05709 2.03544 2.10971 2.09229 2.07978 2.11322 2.06909 2.10087 2.08066 2.07629 2.12622 2.07856 2.12958 2.07428 2.07872 2.10316 2.10128 2.07816 2.10379 2.10118 2.08107 2.08141 2.12064 2.15887 2.01772 2.10659 2.15926 2.02064 2.10327 0.90600 -2.32656 0.08391 -3.07988 0.00426 -3.11539 2.89697 -0.22268 -0.00761 3.13590 0.01027 -3.12566 -0.30093 2.82045 2.83561 -0.32619 -3.13225 0.01473 0.01414 -3.12207 3.13487 -0.04933 -0.01169 3.08730 3.06537 -0.01890 0.01483 -3.06943 -3.08720 0.05115 -0.03206 3.10629 0.01241 -3.12301 3.09707 -0.03835 0.02157 -3.13094 -3.11672 0.01395 -0.00463 3.13496 3.13142 -0.01218 -0.00064 3.13504 -3.10099 0.03469 3.13023 -0.02364 -0.01753 3.11179 3.13615 0.00684 0.00546 -3.12385 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00033 0.00033 -0.00005 0.00002 -0.00002 -0.00009 0.00027 0.00019 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00006 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00006 0.00001 0.00006 0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00010 -0.00003 -0.00008 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00008 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00008 0.00005 0.00005 -0.00007 0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00011 -0.00001 0.00017 0.00022 0.00004 -0.00020 -0.00037 0.00000 0.00013 -0.00006 0.00010 0.00011 0.00027 0.00015 0.00031 0.00001 -0.00003 -0.00003 -0.00007 -0.00006 -0.00004 -0.00003 0.00000 0.00002 -0.00005 -0.00013 -0.00020 0.00000 -0.00003 0.00012 0.00010 0.00004 0.00002 0.00011 0.00009 -0.00003 -0.00006 -0.00001 -0.00004 0.00004 -0.00010 0.00009 -0.00005 0.00007 -0.00009 0.00004 -0.00012 0.00003 0.00006 0.00005 0.00007 -0.00004 -0.00006 -0.00001 -0.00003 -0.00011 -0.00002 -0.00007 0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00007 0.00003 0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00012 0.00007 0.00006 -0.00010 0.00004 0.00006 -0.00001 -0.00001 0.00003 -0.00004 0.00004 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00029 0.00044 -0.00007 0.00019 0.00020 -0.00005 0.00007 -0.00018 0.00001 0.00014 -0.00007 0.00008 0.00010 0.00033 0.00013 0.00036 -0.00002 -0.00006 -0.00005 -0.00009 -0.00005 0.00003 -0.00001 0.00006 0.00002 -0.00009 -0.00013 -0.00024 0.00001 -0.00003 0.00014 0.00010 0.00002 0.00002 0.00013 0.00013 -0.00004 -0.00006 -0.00001 -0.00002 0.00005 -0.00008 0.00010 -0.00004 0.00008 -0.00008 0.00000 -0.00016 0.00005 0.00007 0.00005 0.00008 -0.00004 -0.00006 -0.00002 -0.00005 3.45056 2.67340 2.49219 2.63006 1.92647 1.92157 2.58894 2.57947 2.83173 2.67967 2.68161 2.70027 2.69275 2.66805 2.07141 2.66285 2.06775 2.66392 2.06554 2.67183 2.07049 2.66002 2.06765 2.66429 2.06727 2.07007 2.07098 2.16034 2.08549 2.11005 2.06134 2.03570 2.08472 2.14526 2.05319 2.15059 2.06370 2.06545 2.19036 2.05713 2.03550 2.10970 2.09228 2.07981 2.11318 2.06914 2.10086 2.08067 2.07625 2.12626 2.07855 2.12960 2.07427 2.07869 2.10313 2.10134 2.07815 2.10380 2.10118 2.08108 2.08137 2.12067 2.15886 2.01769 2.10663 2.15929 2.02064 2.10325 0.90630 -2.32612 0.08384 -3.07969 0.00446 -3.11544 2.89704 -0.22286 -0.00760 3.13603 0.01020 -3.12558 -0.30083 2.82078 2.83574 -0.32583 -3.13226 0.01467 0.01409 -3.12216 3.13483 -0.04930 -0.01170 3.08736 3.06539 -0.01899 0.01471 -3.06967 -3.08719 0.05112 -0.03192 3.10639 0.01243 -3.12299 3.09721 -0.03822 0.02152 -3.13100 -3.11673 0.01393 -0.00457 3.13488 3.13152 -0.01222 -0.00056 3.13496 -3.10099 0.03453 3.13027 -0.02356 -0.01748 3.11187 3.13612 0.00677 0.00544 -3.12390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.001442 0.000391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641828e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 15 16 14 6 7 7 25 26 15 16 7 10 11 8 9 12 17 13 18 15 19 16 20 14 21 14 22 23 24 1.826 1.4147 1.3189 1.3918 1.0195 1.0169 1.37 1.365 1.4985 1.418 1.4191 1.4289 1.4249 1.4119 1.0961 1.4091 1.0942 1.4097 1.093 1.4139 1.0957 1.4076 1.0942 1.4099 1.094 1.0954 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 7 7 25 15 7 7 10 2 2 8 2 2 3 6 6 12 6 6 13 5 5 15 5 5 16 8 8 14 9 9 14 1 1 12 4 4 10 4 4 11 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 25 26 26 16 10 11 11 8 9 9 3 5 5 12 17 17 13 18 18 15 19 19 16 20 20 14 21 21 14 22 22 12 13 13 10 23 23 11 24 24 123.7763 119.4937 120.8952 118.1055 116.6377 119.4487 122.9117 117.639 123.2264 118.2369 118.3381 125.5039 117.8626 116.6221 120.8776 119.8794 119.1628 121.0786 118.5504 120.3708 119.2131 118.9629 121.8233 119.0928 122.0158 118.8475 119.1019 120.5025 120.3947 119.0699 120.5384 120.3887 119.2368 119.2558 121.5038 123.6942 115.6068 120.699 123.7166 115.7741 120.5085 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 6 6 25 25 26 26 16 16 15 15 10 10 11 11 7 7 11 11 7 7 10 10 2 2 9 9 2 2 8 8 6 6 17 17 6 6 18 18 5 5 19 19 5 5 20 20 8 8 21 21 9 9 22 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 7 7 7 7 7 7 15 15 16 16 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 8 9 3 5 2 5 2 5 10 23 11 24 2 3 2 3 15 19 15 19 16 20 16 20 12 17 12 17 13 18 13 18 14 21 14 21 14 22 14 22 4 23 4 23 4 24 4 24 1 13 1 13 1 12 1 51.9101 -133.3023 4.8076 -176.4639 0.2441 -178.4985 165.9839 -12.7587 -0.4358 179.6737 0.5885 -179.0873 -17.242 161.6002 162.4683 -18.6895 -179.4644 0.8441 0.81 -178.8814 179.6149 -2.8262 -0.6698 176.889 175.6325 -1.0827 0.8498 -175.8653 -176.8835 2.9308 -1.8367 177.9775 0.7108 -178.9354 177.4492 -2.197 1.2358 -179.3898 -178.5751 0.7993 -0.2651 179.62 179.4172 -0.6977 -0.0367 179.6245 -177.6736 1.9876 179.3488 -1.3543 -1.0045 178.2923 179.6884 0.3917 0.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.60149999999993 AuxInfo=1/0/N:12,13,8,9,10,11,15,16,5,14,6,7,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26ClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s2s3s5;s6;s6;s5;s5;s8;s9;s1s12s13;s4s10;s4s11;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.909327 0.000000 6.443485 2.399922 0.000000 10.832717 4.969932 5.036159 0.000000 8.118077 2.388175 2.462390 2.749267 0.000000 4.510811 1.398517 2.813199 6.349648 3.693512 0.000000 6.649194 1.308719 1.381260 4.249031 1.499764 2.337154 0.000000 3.999944 2.419292 3.451639 7.145170 4.531161 1.394863 3.202225 0.000000 4.000049 2.419139 3.450343 7.141738 4.529227 1.394878 3.201974 2.415844 0.000000 8.664811 2.800809 3.642730 2.417518 1.368139 4.177087 2.465119 5.160123 4.867404 0.000000 9.016049 3.568089 2.858394 2.417511 1.367948 4.758981 2.465136 5.391911 5.653078 2.405243 0.000000 2.703269 3.694033 4.461362 8.513032 5.855835 2.416032 4.453717 1.394811 2.789641 6.484371 6.693618 0.000000 2.703462 3.693969 4.460367 8.510166 5.854355 2.416094 4.453556 2.789727 1.394817 6.253948 6.905757 2.416063 0.000000 1.720963 4.188364 4.888141 9.119056 6.415772 2.789848 4.962421 2.415919 2.415955 6.949124 7.356152 1.394852 1.394995 0.000000 10.045612 4.160540 4.760712 1.351991 2.338368 5.548670 3.718308 6.468513 6.246672 1.385536 2.728823 7.818295 7.635775 8.328168 0.000000 10.336607 4.688006 4.218130 1.351818 2.338124 5.979469 3.718217 6.646605 6.849495 2.728621 1.385506 7.984923 8.154607 8.655600 2.297587 0.000000 4.852327 2.660760 3.615219 6.861222 4.413404 2.160460 3.285794 1.087005 3.404496 5.106780 5.111463 2.149089 3.876698 3.397358 6.306179 6.309764 0.000000 4.852346 2.660565 3.613147 6.854982 4.409992 2.160455 3.285474 3.404443 1.086911 4.565662 5.592251 3.876517 2.148917 3.397279 5.893941 6.685705 4.308611 0.000000 8.209056 2.575173 3.994459 3.382102 2.166303 3.834337 2.717485 4.928966 4.359242 1.083161 3.401369 6.179508 5.735372 6.518218 2.143025 3.810863 5.025499 3.977262 0.000000 8.868025 3.927840 2.621795 3.378574 2.169864 4.907119 2.724552 5.353544 5.828506 3.403502 1.082790 6.567387 6.960040 7.281562 3.810271 2.138259 5.024783 5.892567 4.325568 0.000000 2.866514 4.563163 5.211461 9.211259 6.613813 3.395642 5.262396 2.146261 3.876603 7.299029 7.339380 1.087039 3.406529 2.163368 8.589433 8.622178 2.459755 4.963501 7.054027 7.124616 0.000000 2.866786 4.562983 5.209812 9.206453 6.611383 3.395619 5.262048 3.876574 2.146226 6.930659 7.682193 3.406415 1.086924 2.163427 8.291016 8.901131 4.963567 2.459589 6.349016 7.761589 4.313845 0.000000 10.662232 4.858042 5.726326 2.062212 3.338271 6.213811 4.612501 7.179093 6.819117 2.153219 3.813049 8.506049 8.204499 8.957756 1.084987 3.261365 7.053209 6.384518 2.482263 4.893741 9.298276 8.801121 0.000000 11.149105 5.652955 4.906366 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70426 -14.03599 -14.00447 -13.99078 -9.99734 -9.95516 -9.94205 -9.94098 -9.93935 -9.93885 -9.92515 -9.91765 -9.91530 -9.91510 -9.90996 -9.90945 -9.18552 -7.01079 -6.99736 -6.99690 -0.90644 -0.88493 -0.83478 -0.82131 -0.77264 -0.75812 -0.71400 -0.69423 -0.67251 -0.61457 -0.59084 -0.56955 -0.56016 -0.53718 -0.51860 -0.50286 -0.46569 -0.45121 -0.43846 -0.43595 -0.43221 -0.40351 -0.40296 -0.38911 -0.38301 -0.37212 -0.36143 -0.34967 -0.34402 -0.33531 -0.32374 -0.30854 -0.27164 -0.26979 -0.25772 -0.25012 -0.24081 -0.22014 -0.20800 -0.19071 -0.08204 -0.05736 -0.04687 -0.03351 -0.00324 0.02665 0.04201 0.07917 0.08980 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97421 1.01009 1.08591 0.92226 1.78352 1.80265 1.80300 0.22825 0.22738 0.22721 0.68595 0.92177 0.92785 0.53058 0.95740 0.95612 1.15958 0.83046 0.86439 0.78058 0.94903 1.02439 1.00451 -0.05758 0.28572 0.28813 1.15904 0.83134 0.81819 0.73454 0.99940 1.06214 1.09848 0.22755 0.33546 0.38410 1.15978 0.83032 0.89561 0.72690 1.16874 0.93694 0.82014 0.27763 -0.10324 0.27341 1.17431 0.81382 0.76600 0.36643 0.90944 0.95196 0.77924 -0.10619 -0.21118 0.20656 1.17431 0.81395 0.76415 0.36178 0.86996 0.85509 0.89096 -0.11677 0.08621 0.00278 1.17444 0.81401 0.77837 0.31095 0.92922 0.81411 0.80106 0.01052 0.12151 0.14560 1.17433 0.81404 0.75094 0.52242 0.92065 0.84006 0.88185 0.06258 0.21375 0.20365 1.17433 0.81404 0.75105 0.51846 0.92023 0.84726 0.87507 0.06406 0.22214 0.19422 1.17430 0.81395 0.75591 0.53079 0.94754 0.95182 0.75911 0.04713 0.11554 0.19492 1.17427 0.81399 0.74948 0.52240 0.93795 0.94811 0.78579 0.00614 0.16041 0.24303 1.17436 0.81406 0.75292 0.50048 0.92474 0.83876 0.86798 0.01560 0.18109 0.11137 1.17436 0.81406 0.75289 0.50168 0.92468 0.83139 0.87556 0.01683 0.14939 0.14347 1.17433 0.81402 0.74935 0.61882 0.79429 0.89611 0.92218 -0.06270 0.17079 0.12119 1.17439 0.81412 0.76981 0.48125 0.92102 0.93203 0.75194 0.14802 0.14284 0.22342 1.17438 0.81412 0.76919 0.48181 0.94839 0.90474 0.75228 0.17387 0.12911 0.21137 0.51635 0.22530 0.51669 0.22707 0.51175 0.20849 0.51899 0.23869 0.51622 0.22988 0.51628 0.23035 0.52171 0.22736 0.52216 0.22941 0.48981 0.16633 0.49410 0.18292 -0.1191 -2.6847 2.3630 3.5785 -127.1830 -88.8254 -96.3932 3.4168 -2.1162 0.2749 -23.0492 15.3085 7.7407 3.4168 -2.1162 0.2749 -77.4856 4.1916 -3.5739 -64.3844 -15.7307 5.6873 -26.5691 -5.2511 7.7538 18.1158 -8669.1073 -497.5203 -328.1883 142.3277 -64.3482 12.4980 -19.8641 -21.2043 5.1368 -1216.3773 -1289.5517 -123.3399 26.3225 -3.1249 7.7045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.60149999999993 AuxInfo=1/0/N:12,13,8,9,10,11,15,16,5,14,6,7,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26ClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s2s3s5;s6;s6;s5;s5;s8;s9;s1s12s13;s4s10;s4s11;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.067794 0.000000 6.868922 2.410052 0.000000 11.155677 5.094891 5.156354 0.000000 8.378293 2.414974 2.459992 2.863458 0.000000 4.655864 1.414711 2.915561 6.501731 3.757588 0.000000 6.940585 1.318850 1.391759 4.361489 1.498494 2.411505 0.000000 4.112048 2.501737 3.128176 7.296191 4.506765 1.428942 3.099049 0.000000 4.111033 2.437087 4.088967 7.374241 4.777715 1.424947 3.553828 2.450587 0.000000 8.872057 2.835765 3.733201 2.450898 1.418002 4.242057 2.519041 5.245291 4.979668 0.000000 9.449966 3.708933 2.920562 2.450472 1.419069 4.948937 2.563211 5.457058 6.071880 2.427230 0.000000 2.797591 3.782310 4.363003 8.697233 5.900260 2.471030 4.466601 1.411863 2.830279 6.588742 6.851003 0.000000 2.799721 3.738393 5.089415 8.760794 6.106695 2.467603 4.789406 2.831359 1.409106 6.377485 7.346784 2.458303 0.000000 1.826016 4.242074 5.182549 9.330132 6.560414 2.829860 5.137917 2.430618 2.429796 7.051984 7.663088 1.407616 1.409883 0.000000 10.272587 4.238301 4.882163 1.369990 2.439096 5.646442 3.809028 6.608182 6.361139 1.409697 2.764509 7.967549 7.762395 8.454100 0.000000 10.758778 4.844546 4.322327 1.365010 2.442101 6.176544 3.840312 6.773557 7.216957 2.764451 1.413862 8.179965 8.547942 8.952824 2.327443 0.000000 4.966164 2.760130 2.844291 6.969342 4.263787 2.191809 2.980559 1.096146 3.447332 5.176246 4.992117 2.168679 3.926522 3.420714 6.451664 6.313609 0.000000 4.977152 2.633320 4.486071 7.090594 4.732223 2.172128 3.747624 3.437825 1.094209 4.665089 6.096862 3.924200 2.177609 3.426982 5.973871 7.106787 4.346883 0.000000 8.276726 2.496552 4.051215 3.437995 2.169457 3.788561 2.706609 4.959527 4.283538 1.093037 3.418795 6.204718 5.677809 6.488014 2.192478 3.857337 5.095145 3.837065 0.000000 9.401790 4.101046 2.666602 3.417413 2.205179 5.145494 2.833803 5.400769 6.369020 3.440247 1.095662 6.742094 7.536173 7.678080 3.857774 2.166636 4.799178 6.549499 4.352751 0.000000 2.926174 4.676968 4.937393 9.395664 6.621807 3.463799 5.212741 2.181457 3.924210 7.413990 7.435000 1.094160 3.447119 2.176481 8.760668 8.780671 2.501682 5.017978 7.113991 7.199287 0.000000 2.928593 4.614793 6.039980 9.500287 6.944679 3.459730 5.696021 3.925280 2.179186 7.081091 8.228708 3.446629 1.093959 2.178293 8.430254 9.379746 5.020281 2.518224 6.290123 8.476360 4.346092 0.000000 10.811998 4.913141 5.858426 2.091428 3.439693 6.278446 4.698776 7.334734 6.825272 2.182653 3.859449 8.646786 8.218275 9.018653 1.095437 3.302155 7.266673 6.307162 2.545366 4.951880 9.486816 8.789927 0.000000 11.624597 5.828853 5.006079 2.089312 3.442016 7.113720 4.741717 7.595541 8.208206 3.859913 2.184780 8.990404 9.510668 9.839687 3.304709 1.095916 7.040198 8.143900 4.952594 2.499121 9.514288 10.369586 4.172903 0.000000 6.034413 2.666119 1.019454 6.156900 3.396844 2.637809 2.091254 2.568325 3.733459 4.576562 3.935548 3.612937 4.508360 4.439725 5.806207 5.340447 2.414610 4.314384 4.725775 3.612257 4.141767 5.474295 6.739510 6.006916 0.000000 7.768131 3.303543 1.016857 4.959118 2.638176 3.919748 2.103410 4.106214 5.038568 3.993475 2.618890 5.294670 6.038592 6.128362 4.933794 3.956907 3.728220 5.355617 4.519351 2.120939 5.792316 6.957461 5.968823 4.477420 1.746424 0.000000 2.0030512 0.1608007 0.1521487 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= 177 177 178 178 178 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6277 LenP2D= 20860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.49D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 175 176 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1086.40241511528 -1086.43932891378 -0.036913798501 -1086.54635600776 -0.107027093983 -1086.09128328935 0.455072718416 -1086.60137149398 -0.510088204637 -1086.64372300322 -0.042351509240 -1086.64490683513 -0.001183831904 -1086.64510467073 -0.000197835600 -1086.64514092660 -0.000036255870 -1086.64514396645 -0.000003039855 -1086.64517428612 -0.000030319668 -1086.64517430445 -0.000000018327 -1086.64517431090 -0.000000006447 -1086.64517449148 -0.000000180588 -1086.64517452199 -0.000000030508 -1086.64517452257 -0.000000000577 -1086.64517452264 -0.000000000067 -1086.64517452262 0.000000000017 -1086.64517452 18 1.083379689746e+03 -4.653571662486e+03 1.432220501193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 4160749568 MDV= 4002798042 LenX= 4002798042 LenY= 4002762257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.68603495e-02 -1.05624326e+00 9.29671680e-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 25 26 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.047379275 -0.005266881 0.004095587 -0.008860396 0.002937591 -0.001521657 0.002017131 -0.007480069 0.004156289 -0.012470654 -0.000388479 -0.000962454 0.066662511 -0.015191857 0.011660333 -0.011575606 0.000620301 -0.000551193 -0.009289349 0.008133862 -0.003198407 0.005367711 -0.008925529 -0.010514375 0.005531948 0.008295890 0.011115165 -0.010359350 0.027065063 -0.004580294 -0.020137103 -0.019111059 0.002312864 0.003449799 -0.007090069 -0.009169237 0.003518817 0.007226206 0.008812323 -0.028459122 0.003230087 -0.002280355 -0.015343040 0.015561590 -0.003960296 -0.023130184 -0.009967667 -0.001216488 -0.003978545 -0.001273438 -0.003292107 -0.003960343 0.002916758 0.002215516 0.007853650 0.000502887 -0.000759138 0.004049465 -0.006002074 0.000227043 0.004364567 -0.002742524 -0.002698333 0.004455028 0.001957053 0.003336930 -0.002852139 0.007274436 -0.001207631 -0.005410710 -0.006126661 0.000308356 0.005572072 0.002206371 -0.002680408 -0.004395435 0.001638214 0.000351965 0.066662511 0.012648297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.66455424751 -1086.66457843784 -0.000024190331 -1086.66457829969 0.000000138150 -1086.66457851337 -0.000000213676 -1086.66457857908 -0.000000065719 -1086.66457858077 -0.000000001683 -1086.66457858080 -0.000000000031 -1086.66457858081 -0.000000000009 -1086.66457858081 -0.000000000005 -1086.66457858 9 1.082276552443e+03 -4.605256298029e+03 1.408693335333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 4160749568 MDV= 4002798042 LenX= 4002798042 LenY= 4002762257 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702136 -14.038368 -14.009493 -13.998945 -10.005463 -9.966950 -9.954587 -9.950310 -9.948965 -9.945327 -9.934823 -9.926268 -9.924432 -9.924411 -9.921910 -9.917729 -9.181147 -7.006867 -6.993178 -6.992897 -0.902300 -0.873785 -0.827466 -0.804377 -0.762009 -0.748005 -0.704566 -0.694136 -0.674430 -0.614978 -0.585437 -0.571746 -0.558076 -0.535507 -0.516101 -0.500560 -0.466098 -0.442574 -0.435271 -0.433808 -0.428043 -0.406957 -0.395061 -0.392494 -0.385434 -0.375169 -0.358366 -0.346780 -0.342648 -0.331717 -0.326085 -0.301627 -0.268709 -0.266949 -0.254023 -0.250566 -0.243399 -0.228017 -0.211597 -0.192175 -0.097904 -0.061893 -0.054878 -0.044213 -0.014623 -0.001536 0.041087 0.077949 0.080287 0.092268 0.099934 0.102441 0.132611 0.139279 0.139569 0.141154 0.148141 0.153063 0.159772 0.160885 0.183270 0.191358 0.204730 0.214534 0.227491 0.238224 0.244531 0.255220 0.270246 0.274768 0.285623 0.294731 0.296988 0.307594 0.310794 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97453 1.01049 1.08693 0.92822 1.78184 1.80298 1.80276 0.22893 0.22750 0.22775 0.65723 0.92395 0.91881 0.56759 0.97514 0.98104 1.15959 0.83048 0.86554 0.75805 0.93631 1.08305 0.95008 -0.04390 0.26517 0.31977 1.15907 0.83132 0.81824 0.74819 0.99701 0.99962 1.15195 0.22973 0.24505 0.47651 1.15983 0.83029 0.89690 0.74457 1.15618 0.93838 0.80943 0.27046 -0.08920 0.28372 1.17439 0.81389 0.76136 0.43590 0.89587 0.93407 0.76319 -0.10706 -0.20987 0.21954 1.17439 0.81408 0.76282 0.38192 0.85124 0.88732 0.83707 -0.08783 0.01531 0.10230 1.17445 0.81408 0.77754 0.31183 0.92509 0.82501 0.78583 -0.00545 0.08563 0.17794 1.17436 0.81409 0.74816 0.54451 0.91366 0.87317 0.83456 0.05800 0.20698 0.22524 1.17439 0.81406 0.75368 0.54857 0.91169 0.88166 0.81699 0.05164 0.19371 0.22444 1.17439 0.81398 0.75639 0.56256 0.94096 0.93465 0.73810 0.04895 0.10534 0.21491 1.17436 0.81403 0.74943 0.55338 0.91836 0.93483 0.76871 -0.00988 0.15524 0.25451 1.17439 0.81409 0.75346 0.52076 0.91545 0.87803 0.82057 0.00864 0.13003 0.17885 1.17439 0.81410 0.75447 0.51560 0.92263 0.87603 0.81557 0.02711 0.10980 0.18141 1.17449 0.81402 0.74824 0.64914 0.74382 0.91633 0.87551 -0.04506 0.07117 0.17355 1.17444 0.81415 0.76821 0.50231 0.89967 0.93396 0.74546 0.13917 0.13158 0.22755 1.17443 0.81416 0.76839 0.50016 0.93758 0.89331 0.74867 0.17119 0.11342 0.22048 0.51409 0.21758 0.51242 0.23204 0.50743 0.21475 0.51500 0.26645 0.51169 0.23427 0.51156 0.23318 0.51579 0.23890 0.51601 0.24156 0.48787 0.16223 0.49280 0.18593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl N N N C C C C C C C C C C C C H H H H H H H H H H -0.063553 -0.124140 -0.656700 -0.000556 0.318723 0.261385 0.128048 -0.392724 -0.370832 -0.290226 -0.312984 -0.194271 -0.191114 -0.121208 -0.336495 -0.341803 0.268332 0.255538 0.277820 0.218559 0.254041 0.255260 0.245303 0.242426 0.349903 0.321266 0.00000 -1.63110299e-01 -1.23405175e+00 6.03389958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4146 -3.1366 1.5337 3.5160 -129.3994 -84.7279 -101.0289 5.3250 -0.8564 1.5664 -24.3473 20.3242 4.0231 5.3250 -0.8564 1.5664 -107.7396 -10.0638 -10.1289 -58.5168 -28.7645 2.6797 -35.2902 -5.0845 8.1685 15.1204 -9308.4705 -607.0425 -224.6259 111.8553 19.8693 -67.0778 -33.4380 25.1041 -25.4804 -1287.2924 -1390.7977 -137.5821 43.2976 12.2161 -23.2653 0 -1086.6645786 4.668E-9 1.371E-5 -18.1016504,15.1105384,2.991112,3.9589907,-0.6367266,1.1645577 C01 [X(C12H10Cl1N3)] -0.1631103 -1.2340517 0.60339 @ -0.000033513 0.000002370 -0.000001730 -0.000014018 -0.000051503 0.000010731 0.000019198 -0.000016007 0.000002876 -0.000013046 -0.000014583 -0.000000162 0.000002234 -0.000030134 -0.000006744 0.000027951 0.000009576 -0.000011657 -0.000000093 0.000046583 -0.000001244 -0.000026717 0.000004155 -0.000002150 -0.000021765 -0.000001520 0.000004728 -0.000016432 0.000021367 0.000001130 0.000008786 0.000005945 -0.000004319 0.000019464 -0.000011122 -0.000008340 0.000020673 0.000000505 0.000003125 0.000020919 0.000002224 0.000001205 0.000022962 0.000009098 -0.000006608 -0.000000922 0.000016009 0.000017348 -0.000002789 -0.000001123 0.000003828 0.000003689 -0.000002667 0.000002703 0.000004512 -0.000004350 0.000004898 -0.000000463 0.000002957 0.000000972 -0.000008989 0.000002161 -0.000001683 -0.000000093 -0.000005282 -0.000002297 -0.000002924 -0.000000857 0.000009330 -0.000000608 0.000001307 -0.000005114 -0.000010298 0.000008590 -0.000005971 0.000002282 0.000006299 -0.000004855 221.60149999999993 AuxInfo=1/0/N:12,13,8,9,10,11,15,16,5,14,6,7,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26ClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s2s3s5;s6;s6;s5;s5;s8;s9;s1s12s13;s4s10;s4s11;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000032004 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.60149999999993 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,15,16,5,14,6,7,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26ClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s2s3s5;s6;s6;s5;s5;s8;s9;s1s12s13;s4s10;s4s11;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4395.inp" -scrdir="/scratch/" chk=000032004-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 000032004 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 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 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| 0.000087 0.000025 0.050852 0.017293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.157587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.6218347846 188 436 188 60 60 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.60149999999993 AuxInfo=1/0/N:12,13,8,9,10,11,15,16,5,14,6,7,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26ClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s2s3s5;s6;s6;s5;s5;s8;s9;s1s12s13;s4s10;s4s11;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.067793 0.000000 6.868922 2.410051 0.000000 11.155677 5.094891 5.156354 0.000000 8.378293 2.414974 2.459991 2.863459 0.000000 4.655864 1.414711 2.915562 6.501732 3.757588 0.000000 6.940585 1.318850 1.391759 4.361489 1.498493 2.411505 0.000000 4.112048 2.501736 3.128177 7.296191 4.506765 1.428943 3.099049 0.000000 4.111032 2.437087 4.088967 7.374241 4.777715 1.424947 3.553828 2.450587 0.000000 8.872056 2.835765 3.733201 2.450899 1.418003 4.242056 2.519041 5.245290 4.979668 0.000000 9.449967 3.708934 2.920562 2.450472 1.419069 4.948938 2.563212 5.457058 6.071880 2.427230 0.000000 2.797591 3.782310 4.363004 8.697234 5.900260 2.471030 4.466602 1.411864 2.830279 6.588743 6.851004 0.000000 2.799720 3.738394 5.089416 8.760795 6.106696 2.467603 4.789406 2.831359 1.409106 6.377485 7.346785 2.458303 0.000000 1.826015 4.242074 5.182550 9.330133 6.560414 2.829861 5.137917 2.430618 2.429796 7.051984 7.663089 1.407617 1.409883 0.000000 10.272587 4.238302 4.882162 1.369991 2.439096 5.646441 3.809028 6.608181 6.361139 1.409697 2.764509 7.967549 7.762395 8.454100 0.000000 10.758777 4.844546 4.322327 1.365010 2.442100 6.176544 3.840312 6.773556 7.216957 2.764451 1.413861 8.179965 8.547942 8.952824 2.327443 0.000000 4.966163 2.760129 2.844291 6.969342 4.263787 2.191809 2.980560 1.096145 3.447331 5.176246 4.992118 2.168678 3.926521 3.420713 6.451663 6.313609 0.000000 4.977152 2.633320 4.486071 7.090595 4.732223 2.172128 3.747624 3.437825 1.094209 4.665089 6.096863 3.924200 2.177609 3.426982 5.973871 7.106788 4.346882 0.000000 8.276727 2.496552 4.051215 3.437995 2.169457 3.788561 2.706608 4.959527 4.283538 1.093036 3.418795 6.204719 5.677810 6.488015 2.192477 3.857337 5.095145 3.837066 0.000000 9.401790 4.101046 2.666602 3.417412 2.205179 5.145494 2.833803 5.400769 6.369020 3.440248 1.095662 6.742094 7.536173 7.678081 3.857774 2.166635 4.799179 6.549499 4.352750 0.000000 2.926175 4.676968 4.937394 9.395664 6.621807 3.463799 5.212742 2.181457 3.924210 7.413990 7.435001 1.094160 3.447119 2.176482 8.760668 8.780671 2.501682 5.017979 7.113991 7.199287 0.000000 2.928592 4.614794 6.039981 9.500288 6.944680 3.459731 5.696022 3.925281 2.179186 7.081091 8.228709 3.446630 1.093959 2.178293 8.430254 9.379747 5.020281 2.518224 6.290124 8.476360 4.346093 0.000000 10.811998 4.913141 5.858426 2.091428 3.439693 6.278446 4.698775 7.334733 6.825272 2.182653 3.859449 8.646787 8.218275 9.018653 1.095437 3.302155 7.266673 6.307162 2.545366 4.951880 9.486816 8.789927 0.000000 11.624597 5.828853 5.006078 2.089311 3.442016 7.113720 4.741717 7.595541 8.208206 3.859913 2.184780 8.990405 9.510669 9.839688 3.304709 1.095915 7.040199 8.143900 4.952593 2.499121 9.514288 10.369586 4.172902 0.000000 6.034413 2.666118 1.019454 6.156900 3.396843 2.637809 2.091254 2.568325 3.733459 4.576561 3.935548 3.612937 4.508360 4.439725 5.806206 5.340446 2.414610 4.314384 4.725774 3.612257 4.141767 5.474295 6.739509 6.006916 0.000000 7.768131 3.303543 1.016857 4.959118 2.638176 3.919749 2.103410 4.106214 5.038568 3.993475 2.618891 5.294671 6.038593 6.128363 4.933794 3.956907 3.728220 5.355618 4.519351 2.120938 5.792316 6.957462 5.968823 4.477420 1.746424 0.000000 C12H10ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.60149999999993 AuxInfo=1/0/N:12,13,8,9,10,11,15,16,5,14,6,7,1,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26ClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s2s3s5;s6;s6;s5;s5;s8;s9;s1s12s13;s4s10;s4s11;s8;s9;s10;s11;s12;s13;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0030512 0.1608007 0.1521487 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= 7260 NPrTT= 36950 LenC2= 6277 LenP2D= 20860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.49D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1086.45087826613 -1086.48230775629 -0.031429490155 -1086.58689699598 -0.104589239690 -1086.10760773642 0.479289259556 -1086.61033004036 -0.502722303938 -1086.66288220742 -0.052552167061 -1086.66430510914 -0.001422901721 -1086.66451022341 -0.000205114272 -1086.66455272879 -0.000042505380 -1086.66455645152 -0.000003722726 -1086.66456274133 -0.000006289815 -1086.66456261118 0.000000130150 -1086.66456279642 -0.000000185239 -1086.66456297048 -0.000000174059 -1086.66456300897 -0.000000038492 -1086.66456301011 -0.000000001133 -1086.66456301019 -0.000000000082 -1086.66456301022 -0.000000000035 -1086.66456301019 0.000000000031 -1086.66456301 19 1.082276658631e+03 -4.605256646679e+03 1.408693590253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207703. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 7.50D+02 1.69D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 1.38D+02 2.31D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.10D+00 1.80D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 1.73D-03 5.98D-03. 66 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 3.52D-07 8.51D-05. 14 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 3.67D-11 4.97D-07. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 3.54D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.622 6.164 145.840 0.904 5.492 75.554 521.976 21.717 326.637 0.604 12.757 126.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296.500S Mon May 1 03:13:05 2017 -100.70213 -14.03838 -14.00949 -13.99894 -10.00547 -9.96694 -9.95458 -9.95031 -9.94896 -9.94532 -9.93483 -9.92627 -9.92443 -9.92441 -9.92191 -9.91773 -9.18114 -7.00686 -6.99317 -6.99289 -0.90230 -0.87378 -0.82747 -0.80437 -0.76201 -0.74800 -0.70457 -0.69413 -0.67443 -0.61498 -0.58544 -0.57174 -0.55807 -0.53551 -0.51610 -0.50056 -0.46610 -0.44257 -0.43527 -0.43381 -0.42804 -0.40695 -0.39506 -0.39249 -0.38543 -0.37517 -0.35836 -0.34678 -0.34264 -0.33172 -0.32608 -0.30162 -0.26871 -0.26695 -0.25402 -0.25056 -0.24339 -0.22802 -0.21159 -0.19217 -0.09790 -0.06190 -0.05487 -0.04421 -0.01462 -0.00153 0.04109 0.07795 0.08029 0.09228 0.09993 0.10245 0.13262 0.13930 0.13958 0.14116 0.14814 0.15307 0.15978 0.16089 0.18331 0.19137 0.20473 0.21453 0.22749 0.23822 0.24459 0.25533 0.27024 0.27478 0.28567 0.29472 0.29698 0.30759 0.31077 0.32095 0.32586 0.33128 0.34094 0.34814 0.35306 0.35503 0.36338 0.37189 0.37741 0.37951 0.38464 0.39023 0.39438 0.40407 0.41256 0.41450 0.42638 0.42880 0.43680 0.44579 0.45625 0.46992 0.47740 0.50338 0.50696 0.52309 0.53903 0.56911 0.57494 0.59036 0.60483 0.60888 0.61310 0.62071 0.63722 0.64701 0.64909 0.67094 0.67573 0.68691 0.69637 0.73536 0.76009 0.77916 0.79368 0.84258 0.85223 0.87928 0.91336 0.92024 0.93083 0.94367 0.95439 0.96917 0.97941 0.99995 1.02045 1.03316 1.05997 1.09292 1.13693 1.15052 1.16266 1.19155 1.20519 1.28887 1.30249 1.33574 1.40826 1.43734 1.48679 1.49665 5.87578 5.90586 5.91081 8.80317 22.26075 22.33914 22.50051 22.50673 22.51131 22.55878 22.60745 22.62183 22.65799 22.67420 22.71151 22.75745 31.45713 31.49763 31.57014 217.70427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl N N N C C C C C C C C C C C C H H H H H H H H H H -0.063581 -0.124205 -0.656723 -0.000635 0.318772 0.261460 0.128049 -0.392710 -0.370856 -0.290357 -0.313040 -0.194285 -0.191112 -0.121154 -0.336409 -0.341686 0.268322 0.255535 0.277844 0.218554 0.254038 0.255259 0.245299 0.242416 0.349916 0.321288 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N N N C C C C C C C C C C C C -0.063581 -0.124205 0.014481 -0.000635 0.318772 0.261460 0.128049 -0.124388 -0.115321 -0.012513 -0.094486 0.059753 0.064147 -0.121154 -0.091110 -0.099270 0.00000 -1.93360582e-01 -1.16236500e+00 7.24829542e-01 3.02622252e+02 6.16368170e+00 1.45839750e+02 9.03858635e-01 5.49175833e+00 7.55540304e+01 -12.4597 -4.4372 -0.0014 -0.0004 0.0027 1.8599 31.2589 37.6163 44.7689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2055 37.5711 44.7643 86.3553 115.6078 175.2423 182.5619 245.6021 281.9693 323.4452 365.0678 372.5101 402.0671 409.1526 429.9515 470.4808 484.9820 518.9887 564.6518 590.2554 623.6754 657.4875 663.9096 678.3090 706.4513 748.4386 769.8397 801.4172 821.8868 832.6755 835.3160 889.2332 943.2978 957.8660 958.3601 965.8502 990.4710 990.8368 1038.3875 1058.2972 1070.2590 1087.4593 1101.8189 1131.7759 1175.1744 1218.4412 1245.0138 1285.1482 1304.8774 1325.4199 1342.5700 1365.4816 1400.9559 1401.4682 1464.2386 1472.1050 1549.6223 1563.1426 1585.0055 1591.0546 1602.1641 1640.0863 3126.3221 3133.7396 3140.7196 3150.2009 3153.7677 3165.4550 3174.8375 3179.6683 3527.9718 3671.6810 3.8083 8.9721 5.7443 5.5664 7.3107 7.3638 6.4256 7.8972 4.8170 5.1660 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