Gaussian 09 GINC-KIMIK2097 CBGUSER 000160658 EM64L-G09RevD.01 5-Sep-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 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,14,13,11,12,9,8,7,10,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s5s6;s7;s10;s8;s9;s11s12;s13;s14s16;s11;s12;s13;s15;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1131.inp" -scrdir="/scratch/" chk=000160658.chk nprocshared=8 mem=21GB #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 000160658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 5 5 6 8 7 9 10 7 10 11 9 13 14 12 15 18 15 19 16 20 17 22 21 17 23 24 1.2517 1.2518 1.3424 1.3425 1.3424 1.3423 1.425 1.3986 1.3934 1.3933 1.3987 1.3934 1.3934 1.3937 1.3935 1.0883 1.3868 1.0866 1.3936 1.0882 1.3936 1.0882 1.0857 1.3868 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 7 4 4 6 3 3 9 4 4 8 5 5 6 7 7 15 10 10 15 8 8 16 9 9 17 11 11 12 13 13 17 14 14 16 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 17 17 17 8 9 2 10 10 7 10 10 6 11 11 9 13 13 8 14 14 6 12 12 15 18 18 15 19 19 16 20 20 17 22 22 12 21 21 17 23 23 16 24 24 119.3496 119.3586 122.9373 118.5417 118.521 120.3283 120.4612 119.2105 120.3189 120.4747 119.2064 120.3169 120.4687 119.2144 120.3277 120.4759 119.1965 120.4897 118.206 121.3043 121.3154 119.8665 118.818 119.4848 122.6378 117.8774 121.3086 119.8628 118.8286 121.316 119.8653 118.8187 119.4786 120.1515 120.3699 119.4826 120.1883 120.3291 119.482 120.1878 120.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 6 6 9 9 7 7 1 1 2 2 3 3 10 10 3 3 7 7 4 4 6 6 3 3 13 13 3 3 9 9 4 4 8 8 5 5 6 6 7 7 18 18 10 10 19 19 8 8 20 20 9 9 22 22 13 13 23 23 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 6 6 8 8 7 7 9 9 10 10 10 10 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 10 9 13 6 11 8 14 6 12 6 12 4 11 4 11 5 12 5 12 15 18 15 18 4 14 4 14 16 20 16 20 17 22 17 22 15 19 15 19 12 21 12 21 11 21 11 21 17 23 17 23 16 24 16 24 14 24 14 24 -0.0101 179.9809 -0.0089 179.9809 -0.0101 179.9909 -0.0089 -179.9995 179.9958 0.0055 -0.0467 179.963 0.0201 -179.9809 -179.971 0.028 -0.0049 179.9851 179.9862 -0.0238 179.9945 -0.0163 -0.0045 179.9847 0.0189 -179.9904 -179.9711 0.0196 179.9998 0.0022 -0.0103 179.9921 179.9756 -0.0112 -0.0151 179.9981 179.9857 -0.0003 -0.0045 -179.9905 -0.0238 -179.9968 179.9868 0.0139 0.0281 -179.9989 -179.9852 -0.0123 -0.0042 179.9986 179.9935 -0.0038 0.0007 -179.9985 179.9876 -0.0115 0.009 -179.9918 -179.9938 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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= 6786 NPrTT= 35889 LenC2= 6167 LenP2D= 21308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.44D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01357 0.01932 0.02172 0.02173 0.02175 0.02175 0.02175 0.02176 0.02181 0.02198 0.02201 0.02209 0.02212 0.02214 0.02215 0.02231 0.02232 0.02241 0.02291 0.02454 0.09421 0.10084 0.15986 0.16000 0.16000 0.16000 0.16001 0.16053 0.21697 0.22000 0.22232 0.22676 0.23811 0.24487 0.24934 0.24981 0.25000 0.25072 0.30595 0.34945 0.35016 0.35018 0.35047 0.35309 0.35324 0.35326 0.38060 0.38762 0.39950 0.42637 0.43061 0.44546 0.45644 0.45997 0.46585 0.46719 0.46857 0.47292 0.47654 0.52274 0.54699 0.55683 0.56634 0.62579 0.79659 0.80578 RFO step: Lambda=-3.93797353D-07. 1 2 0.00035579 0.00000017 0.00000016 0.00000002 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 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 D57 D58 D59 D60 2.45626 2.42356 2.58191 2.58933 2.59058 2.58674 2.83045 2.78406 2.74618 2.71245 2.76499 2.71397 2.71414 2.63830 2.62655 2.06741 2.70032 2.06594 2.63056 2.06728 2.62968 2.06769 2.06748 2.72373 2.06963 2.06972 2.04954 2.04702 2.15125 2.03616 2.09578 2.10545 2.14416 2.03358 2.12556 2.05114 2.10649 2.12892 2.07387 2.08039 2.10988 2.08900 2.08430 2.15330 2.01817 2.11172 2.09792 2.04726 2.13801 2.11742 2.05817 2.10759 2.09216 2.05259 2.13844 2.09057 2.05849 2.13412 2.09924 2.10518 2.07876 2.10966 2.09432 2.07921 2.10928 2.09486 2.07904 -0.00028 3.14158 0.00002 -3.14157 -0.00009 3.14143 -0.00016 3.14155 3.13938 -0.00232 -0.00222 3.13925 0.00033 -3.14119 -3.14151 0.00016 -0.00065 3.14106 3.14119 -0.00028 -3.14148 0.00009 0.00004 -3.14158 0.00021 -3.14150 -3.14138 0.00009 3.14151 -0.00002 -0.00008 3.14157 3.14143 -0.00014 -0.00004 3.14157 -3.14128 0.00021 0.00021 -3.14149 -0.00013 3.14155 3.14149 -0.00002 0.00000 3.14152 -3.14148 0.00004 0.00002 -3.14155 3.14156 -0.00002 -0.00002 3.14159 3.14156 -0.00002 0.00003 -3.14158 -3.14158 0.00000 -0.00004 -0.00033 0.00007 0.00006 0.00005 0.00006 0.00017 -0.00009 -0.00004 0.00000 -0.00015 0.00004 0.00006 0.00008 0.00005 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00008 0.00000 0.00000 0.00002 0.00000 0.00000 0.00007 -0.00007 -0.00004 -0.00005 0.00009 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00008 -0.00008 -0.00003 0.00005 -0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 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 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00043 0.00013 0.00009 0.00008 0.00009 0.00038 -0.00024 -0.00008 -0.00003 -0.00040 0.00006 0.00010 0.00015 0.00011 -0.00002 0.00006 0.00000 0.00006 -0.00004 0.00004 -0.00003 -0.00001 0.00015 0.00000 0.00000 0.00011 0.00001 0.00003 0.00018 -0.00021 -0.00015 -0.00015 0.00031 0.00005 -0.00006 0.00000 -0.00002 -0.00011 0.00013 0.00000 -0.00007 0.00008 0.00012 0.00019 -0.00032 -0.00011 0.00028 -0.00017 0.00011 0.00019 -0.00030 -0.00010 0.00027 -0.00016 -0.00008 0.00024 -0.00016 0.00001 -0.00016 0.00016 -0.00001 -0.00009 0.00010 -0.00001 -0.00009 0.00010 -0.00010 0.00003 0.00002 0.00002 -0.00003 -0.00006 -0.00005 -0.00001 -0.00091 -0.00090 -0.00112 -0.00111 0.00011 0.00014 -0.00001 0.00002 -0.00019 -0.00020 -0.00008 -0.00008 0.00007 0.00004 0.00004 0.00001 0.00006 0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00008 0.00005 0.00008 0.00006 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00041 0.00013 0.00008 0.00008 0.00009 0.00037 -0.00023 -0.00007 -0.00003 -0.00038 0.00006 0.00010 0.00016 0.00012 -0.00002 0.00006 0.00000 0.00006 -0.00004 0.00005 -0.00003 -0.00001 0.00015 0.00001 0.00000 0.00012 0.00001 0.00004 0.00018 -0.00022 -0.00016 -0.00016 0.00032 0.00005 -0.00005 0.00000 -0.00002 -0.00011 0.00013 -0.00001 -0.00007 0.00008 0.00014 0.00019 -0.00033 -0.00011 0.00030 -0.00019 0.00012 0.00020 -0.00032 -0.00010 0.00028 -0.00018 -0.00009 0.00026 -0.00017 0.00001 -0.00017 0.00016 -0.00001 -0.00010 0.00011 -0.00001 -0.00010 0.00011 -0.00010 0.00003 0.00002 0.00002 -0.00003 -0.00006 -0.00005 -0.00001 -0.00091 -0.00091 -0.00110 -0.00110 0.00011 0.00014 -0.00001 0.00002 -0.00019 -0.00020 -0.00008 -0.00008 0.00007 0.00004 0.00004 0.00001 0.00006 0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00008 0.00005 0.00008 0.00006 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 2.45618 2.42314 2.58204 2.58941 2.59067 2.58682 2.83082 2.78383 2.74611 2.71242 2.76462 2.71403 2.71424 2.63846 2.62667 2.06739 2.70038 2.06594 2.63062 2.06724 2.62973 2.06767 2.06746 2.72388 2.06963 2.06973 2.04966 2.04704 2.15129 2.03633 2.09556 2.10529 2.14400 2.03390 2.12561 2.05109 2.10648 2.12890 2.07377 2.08052 2.10988 2.08893 2.08438 2.15344 2.01836 2.11138 2.09781 2.04756 2.13782 2.11754 2.05837 2.10727 2.09205 2.05287 2.13826 2.09049 2.05875 2.13395 2.09926 2.10501 2.07892 2.10965 2.09421 2.07932 2.10928 2.09476 2.07915 -0.00037 -3.14158 0.00004 -3.14154 -0.00012 3.14137 -0.00021 3.14154 3.13847 -0.00323 -0.00333 3.13816 0.00044 -3.14105 -3.14152 0.00018 -0.00084 3.14086 3.14112 -0.00036 -3.14142 0.00013 0.00008 -3.14156 0.00027 -3.14149 -3.14133 0.00010 3.14149 -0.00003 -0.00009 3.14157 3.14139 -0.00018 -0.00005 3.14157 -3.14120 0.00026 0.00029 -3.14144 -0.00017 3.14153 3.14147 -0.00001 -0.00001 3.14148 -3.14147 0.00002 0.00003 -3.14155 3.14155 -0.00003 -0.00002 3.14159 3.14155 -0.00003 0.00003 -3.14158 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000046 0.002699 0.000356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.226707e-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 R26 1 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 17 5 5 6 8 7 9 10 7 10 11 9 13 14 12 15 18 15 19 16 20 17 22 21 17 23 24 1.2998 1.2825 1.3663 1.3702 1.3709 1.3688 1.4978 1.4733 1.4532 1.4354 1.4632 1.4362 1.4363 1.3961 1.3899 1.094 1.4289 1.0932 1.392 1.094 1.3916 1.0942 1.0941 1.4413 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 2 3 3 7 4 4 6 3 3 9 4 4 8 5 5 6 7 7 15 10 10 15 8 8 16 9 9 17 11 11 12 13 13 17 14 14 16 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 17 17 17 8 9 2 10 10 7 10 10 6 11 11 9 13 13 8 14 14 6 12 12 15 18 18 15 19 19 16 20 20 17 22 22 12 21 21 17 23 23 16 24 24 117.43 117.2857 123.2574 116.6633 120.0794 120.6333 122.8511 116.5156 121.7855 117.5218 120.6928 121.9781 118.8241 119.1978 120.8873 119.6908 119.4219 123.3748 115.6328 120.9924 120.2021 117.2992 122.4987 121.3194 117.9247 120.756 119.8717 117.6048 122.5235 119.7809 117.943 122.2761 120.2778 120.6181 119.1041 120.8746 119.9955 119.1299 120.8531 120.0267 119.1202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 8 8 6 6 9 9 7 7 1 1 2 2 3 3 10 10 3 3 7 7 4 4 6 6 3 3 13 13 3 3 9 9 4 4 8 8 5 5 6 6 7 7 18 18 10 10 19 19 8 8 20 20 9 9 22 22 13 13 23 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 6 6 8 8 7 7 9 9 10 10 10 10 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 10 9 13 6 11 8 14 6 12 6 12 4 11 4 11 5 12 5 12 15 18 15 18 4 14 4 14 16 20 16 20 17 22 17 22 15 19 15 19 12 21 12 21 11 21 11 21 17 23 17 23 16 24 16 24 14 24 14 -0.0159 -180.0009 0.0013 -179.9986 -0.0054 179.9906 -0.0093 179.9976 179.8735 -0.1331 -0.1274 179.866 0.019 -179.9769 -179.9952 0.009 -0.0373 179.9696 179.9772 -0.0159 -179.9937 0.0049 0.0023 -179.999 0.0121 -179.9949 -179.9879 0.0051 179.9954 -0.0013 -0.0046 179.9987 179.9908 -0.0082 -0.0023 179.9987 -179.9818 0.0121 0.0118 -179.9943 -0.0072 179.9973 179.9942 -0.0013 0.0002 179.9958 -179.9935 0.0021 0.0013 -179.9978 179.9978 -0.0013 -0.001 179.9998 179.998 -0.0012 0.0015 -179.9993 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,12,9,8,7,10,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s5s6;s7;s10;s8;s9;s11s12;s13;s14s16;s11;s12;s13;s15;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199494 0.000000 4.048008 2.437509 0.000000 5.915197 4.981244 2.754125 0.000000 1.251706 1.251827 2.797823 4.824161 0.000000 3.569922 2.731546 1.342403 2.377752 2.446823 0.000000 4.710781 4.128542 2.377876 1.342390 3.718900 1.398619 0.000000 5.390440 3.685306 1.342510 2.377799 4.140317 2.317546 2.706909 0.000000 6.205088 4.812974 2.377890 1.342255 4.998486 2.706761 2.317421 1.398685 0.000000 2.302569 2.302424 2.374873 3.638337 1.424988 1.393373 2.408262 3.598544 4.099628 0.000000 4.892242 4.919593 3.638336 2.374973 4.183246 2.408165 1.393318 4.099719 3.598416 2.758492 0.000000 2.684831 3.551037 3.652600 4.142560 2.418705 2.429337 2.800204 4.746880 4.946829 1.393651 2.401487 0.000000 6.223819 4.224388 2.375069 3.638376 4.989447 3.598598 4.099793 1.393391 2.408383 4.749940 5.492860 6.002418 0.000000 7.574154 6.061879 3.638422 2.374968 6.353206 4.099679 3.598556 2.408195 1.393430 5.492804 4.749940 6.312971 2.758493 0.000000 4.071321 4.702383 4.142608 3.652633 3.691500 2.800240 2.429326 4.946987 4.746743 2.401659 1.393539 1.386790 6.313064 6.002370 0.000000 7.597341 5.617908 3.652721 4.142602 6.355487 4.746868 4.946987 2.429326 2.800381 6.002352 6.313004 7.176195 1.393560 2.401562 7.308984 0.000000 8.190643 6.408052 4.142679 3.652641 6.940386 4.946931 4.746880 2.800204 2.429463 6.312974 6.002378 7.308944 2.401555 1.393578 7.176195 1.386790 0.000000 5.953304 5.989279 4.525526 2.624740 5.271372 3.396735 2.153114 4.754421 3.962485 3.846724 1.088284 3.381095 6.121989 4.885235 2.142048 6.760103 6.233400 0.000000 2.407008 3.920437 4.551904 5.228561 2.674979 3.426803 3.886335 5.729402 6.015421 2.180906 3.374045 1.086584 6.925864 7.388851 2.124385 8.152520 8.354379 4.257993 0.000000 5.976484 3.829776 2.624673 4.525430 4.805956 3.962554 4.754370 2.153085 3.396835 4.885098 6.121850 6.233317 1.088217 3.846659 6.760033 2.142126 3.381157 6.866795 7.050600 0.000000 4.727799 5.662330 5.228298 4.526833 4.567127 3.885913 3.409566 6.006124 5.709348 3.390431 2.154209 2.150442 7.381100 6.901154 1.085709 8.340675 8.131477 2.463506 2.443885 7.844857 0.000000 8.309774 6.962873 4.525586 2.624758 7.125438 4.754383 3.962639 3.396751 2.153170 6.121948 4.885268 6.760078 3.846686 1.088246 6.233409 3.381123 2.142059 4.775084 7.846662 4.934811 7.020102 0.000000 8.323187 6.240379 4.527223 5.228190 7.105738 5.709708 6.006175 3.409747 3.885954 6.901440 7.381062 8.131727 2.154530 3.389971 8.340798 1.085603 2.149924 7.844849 9.073796 2.464222 9.384659 4.280869 0.000000 9.276202 7.480439 5.228264 4.527132 8.025985 6.006106 5.709693 3.885773 3.409853 7.381025 6.901450 8.340741 3.389965 2.154539 8.131701 2.149934 1.085600 7.020479 9.396806 4.280934 9.049935 2.464081 2.483191 0.000000 1.0032517 0.3595389 0.2646834 -9.97608 -9.97239 -9.96967 -9.96226 -9.96056 -9.94862 -9.94246 -9.94108 -9.93181 -9.93113 -9.92488 -9.92276 -1.13607 -0.96616 -0.94606 -0.86750 -0.84034 -0.80292 -0.76116 -0.73140 -0.70498 -0.66618 -0.65250 -0.61458 -0.57593 -0.55570 -0.53876 -0.52740 -0.48530 -0.48119 -0.47208 -0.46250 -0.45623 -0.44845 -0.43095 -0.43074 -0.41574 -0.40221 -0.37338 -0.37081 -0.36775 -0.34232 -0.34141 -0.33811 -0.32102 -0.27071 -0.26861 -0.26484 -0.25652 -0.24889 -0.22454 -0.22418 -0.18437 -0.15312 -0.11030 -0.07272 -0.04879 -0.02994 -0.00854 0.07243 0.08175 0.09039 0.11301 0.12098 0.12867 0.13393 0.13720 0.14202 0.14682 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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 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 -18.78162 -18.77852 -14.20599 -14.02737 -14.01725 -9.97608 -9.97239 -9.96967 -9.96226 -9.96056 -9.94862 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13265 0.85891 0.98248 0.91679 0.91501 1.36047 1.05421 0.18413 0.43583 0.37010 1.13271 0.85878 0.99217 0.91824 1.17193 1.12404 1.01597 0.28366 0.29715 0.35208 1.15970 0.83016 0.88990 0.75714 0.96165 1.18533 0.79723 -0.14683 0.22147 0.25150 1.15967 0.83027 0.88486 0.75506 0.96391 1.17366 0.81127 -0.13290 0.25840 0.26219 1.15951 0.83050 0.89627 0.58638 0.97040 1.01658 0.98937 0.05988 0.16909 0.30728 1.17418 0.81376 0.76936 0.30406 0.93072 0.92749 0.80933 -0.08236 0.22635 0.21298 1.17423 0.81383 0.77396 0.28789 0.90672 0.95004 0.79978 -0.02663 0.02630 0.20756 1.17425 0.81381 0.77625 0.29234 0.90858 0.95476 0.78734 0.00229 0.05880 0.20627 1.17424 0.81381 0.77561 0.29560 0.94533 0.91565 0.78951 -0.10421 0.14705 0.20631 1.17423 0.81376 0.76547 0.35099 0.95572 0.82365 0.85532 -0.13314 -0.07719 0.20690 1.17438 0.81392 0.76166 0.56226 0.93488 0.96423 0.72204 0.01931 0.18737 0.20384 1.17437 0.81395 0.76078 0.55976 0.97664 0.93059 0.72028 0.16197 0.06493 0.19677 1.17435 0.81396 0.75762 0.54845 0.92759 0.96004 0.74628 -0.00892 0.19652 0.21137 1.17434 0.81397 0.75641 0.54651 0.92319 0.96043 0.75152 0.03784 0.15308 0.21780 1.17436 0.81409 0.75682 0.52652 0.94147 0.94143 0.75165 0.01297 0.02595 0.23874 1.17439 0.81408 0.76004 0.52214 0.94286 0.94296 0.73864 0.04755 0.03992 0.23440 1.17439 0.81408 0.75974 0.52220 0.95715 0.92758 0.74011 0.14353 -0.05101 0.23406 0.51391 0.21169 0.50903 0.19069 0.51345 0.20868 0.51695 0.22867 0.51484 0.21710 0.51840 0.23157 0.51860 0.23227 3.1401 4.1910 0.0015 5.2369 -82.7681 -99.4199 -97.1549 -19.5601 -0.0022 -0.0042 10.3462 -6.3056 -4.0406 -19.5601 -0.0022 -0.0042 89.6162 27.3048 -0.0041 17.0756 40.9366 0.0054 -10.4510 -6.0150 0.0220 -0.0098 -3336.7027 -1320.4917 -98.6641 -207.0696 -0.0382 -124.7082 -0.0220 0.0094 0.0181 -811.1616 -668.5452 -252.2092 -0.0579 -0.0108 25.1697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,12,9,8,7,10,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s5s6;s7;s10;s8;s9;s11s12;s13;s14s16;s11;s12;s13;s15;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272138 0.000000 4.309504 2.746296 0.000000 6.142094 5.352803 2.891555 0.000000 1.299799 1.282492 3.020094 5.074741 0.000000 3.733461 2.941861 1.366287 2.485452 2.598092 0.000000 4.868283 4.403336 2.467497 1.370878 3.900506 1.473260 0.000000 5.673884 4.051444 1.370215 2.463927 4.388584 2.338601 2.748667 0.000000 6.478216 5.210610 2.478283 1.368842 5.267134 2.774650 2.339558 1.463172 0.000000 2.383316 2.411173 2.476427 3.764103 1.497810 1.453218 2.488768 3.701302 4.222624 0.000000 5.002372 5.171687 3.772248 2.399600 4.348689 2.527759 1.435365 4.183884 3.644427 2.855460 0.000000 2.686816 3.625252 3.739562 4.202213 2.449871 2.480011 2.832448 4.816918 5.014122 1.396129 2.444691 0.000000 6.575292 4.621463 2.416109 3.756835 5.277682 3.654098 4.183964 1.436172 2.500733 4.892030 5.619325 6.118718 0.000000 7.898274 6.511881 3.768483 2.425736 6.669069 4.209489 3.663115 2.503675 1.436263 5.658698 4.825322 6.420465 2.869320 0.000000 4.113908 4.864167 4.253337 3.674748 3.791742 2.887312 2.449354 5.016993 4.788336 2.462742 1.389912 1.428948 6.429413 6.076393 0.000000 7.932818 6.012850 3.685227 4.212958 6.633089 4.786384 4.995688 2.447811 2.844126 6.125607 6.397651 7.264390 1.392031 2.463965 7.386352 0.000000 8.517538 6.835724 4.216985 3.689950 7.235202 5.010372 4.785848 2.846978 2.446369 6.448773 6.063370 7.394064 2.464627 1.391567 7.234689 1.441335 0.000000 6.070915 6.245719 4.631783 2.582101 5.442711 3.499256 2.167391 4.795278 3.946597 3.948970 1.094025 3.454221 6.199721 4.886341 2.182366 6.787785 6.225786 0.000000 2.257801 3.865103 4.611497 5.295450 2.584814 3.456608 3.925653 5.785994 6.082589 2.138680 3.436336 1.093250 7.024201 7.497947 2.198829 8.228908 8.436285 4.366411 0.000000 6.314722 4.173367 2.613920 4.629473 5.053179 3.974498 4.813711 2.171485 3.479437 4.987596 6.226426 6.320570 1.093958 3.962950 6.853799 2.184484 3.472869 6.929691 7.114110 0.000000 4.708725 5.789677 5.347180 4.560236 4.631441 3.981016 3.447601 6.088462 5.763258 3.440277 2.162821 2.181671 7.508563 6.985496 1.094061 8.430204 8.201225 2.535000 2.520219 7.947523 0.000000 8.583446 7.385357 4.646956 2.636408 7.407633 4.850256 4.000075 3.484149 2.175520 6.258911 4.918877 6.831555 3.963252 1.094177 6.264705 3.470977 2.181706 4.733111 7.924363 5.056666 7.061341 0.000000 8.698778 6.651287 4.571997 5.307806 7.407168 5.763974 6.069679 3.444033 3.939040 7.045134 7.480432 8.242269 2.159063 3.442984 8.437328 1.095199 2.194027 7.882955 9.171841 2.527852 9.491816 4.364517 0.000000 9.612723 7.914178 5.311716 4.580733 8.330341 6.086222 5.768138 3.941926 3.443218 7.530265 6.979385 8.440600 3.443578 2.159023 8.205650 2.193963 1.095251 7.029876 9.494058 4.366986 9.136279 2.524031 2.507465 0.000000 0.9557012 0.3346255 0.2478458 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= 180 180 180 180 180 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 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= 6786 NPrTT= 35889 LenC2= 6116 LenP2D= 21003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -774.744531210957 -774.852154587994 -0.107623377038 -774.957985806471 -0.105831218477 -772.111573541472 2.846412264999 -774.651610765213 -2.540037223740 -775.005487085738 -0.353876320525 -774.934816664079 0.070670421658 -775.058978605925 -0.124161941845 -775.064476897073 -0.005498291149 -775.065506321926 -0.001029424853 -775.065589761764 -0.000083439838 -775.065597801653 -0.000008039889 -775.065475849374 0.000121952279 -775.065475057992 0.000000791382 -775.065475963730 -0.000000905738 -775.065476037754 -0.000000074024 -775.065476111255 -0.000000073501 -775.065476116909 -0.000000005654 -775.065476117997 -0.000000001088 -775.065476118093 -0.000000000096 -775.065476118100 -0.000000000006 -775.065476118 21 7.732307617921e+02 -4.031217395372e+03 1.371563595635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 2818572288 MDV= 2673600837 LenX= 2673600837 LenY= 2673566540 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23541990e+00 1.64886824e+00 5.94503375e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.062013394 -0.005054342 0.000043178 0.019888582 -0.043569134 -0.000008821 0.004310668 -0.025307600 0.000039843 0.010412914 0.038015389 -0.000007335 0.011914364 -0.001152995 -0.000092380 0.014112718 -0.027721240 -0.000018358 0.011180126 0.016485667 -0.000011387 -0.015238953 -0.014822248 0.000018746 0.001918753 0.023665905 -0.000016436 -0.032466068 0.017896295 0.000039860 -0.022647036 0.034415097 0.000032233 -0.011351019 -0.019978823 0.000026943 0.023308569 -0.034833383 0.000014806 0.039424291 0.015150312 -0.000004767 0.016645976 0.025240171 -0.000036867 -0.015112669 -0.030917503 0.000015036 0.004957046 0.034724950 -0.000025391 0.005585344 0.002863833 -0.000007562 -0.002224807 -0.009242070 -0.000007402 -0.005702924 -0.002523844 0.000002162 -0.003418422 0.004083487 0.000008078 -0.002572001 0.005368771 -0.000007106 0.003270158 -0.005427773 0.000002473 0.005817784 0.002641078 0.000000455 0.062013394 0.017353920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.100418889142 -775.101142556680 -0.000723667539 -775.101041954675 0.000100602005 -775.101152243244 -0.000110288569 -775.101158378781 -0.000006135537 -775.101160617302 -0.000002238521 -775.101110526210 0.000050091092 -775.101110018276 0.000000507934 -775.101110653776 -0.000000635500 -775.101110713231 -0.000000059455 -775.101110728145 -0.000000014913 -775.101110733161 -0.000000005017 -775.101110733682 -0.000000000521 -775.101110733722 -0.000000000040 -775.101110733730 -0.000000000008 -775.101110734 15 7.715788083391e+02 -3.966363258858e+03 1.340141217766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 2818572288 MDV= 2673600837 LenX= 2673600837 LenY= 2673566540 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85884 0.98947 0.93185 0.86815 1.36665 1.05216 0.18702 0.45334 0.38159 1.13279 0.85876 0.99690 0.92673 1.20734 1.05480 1.01668 0.33555 0.27121 0.35673 1.15981 0.83012 0.89332 0.79053 0.94117 1.15862 0.80239 -0.12734 0.22417 0.26115 1.15982 0.83016 0.89172 0.79133 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0.03794 0.23917 1.17444 0.81413 0.75913 0.53902 0.95068 0.90959 0.73577 0.13792 -0.04724 0.23883 0.51000 0.21483 0.50403 0.19846 0.50961 0.21334 0.51299 0.23806 0.51084 0.22224 0.51406 0.24419 0.51422 0.24482 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 O O N N N C C C C C C C C C C C C H H H H H H H -0.221818 -0.157488 0.066053 -0.008062 0.016498 -0.050207 0.069003 0.040200 0.059155 0.296322 -0.336715 -0.363182 -0.312915 -0.321460 -0.199524 -0.211896 -0.212265 0.275169 0.297509 0.277045 0.248948 0.266917 0.241753 0.240962 0.00000 1.40670929e+00 1.64394153e+00 -6.09631968e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5755 4.1785 -0.0002 5.4994 -84.3549 -99.1071 -98.4976 -19.2402 0.0106 -0.0062 9.6317 -5.1206 -4.5111 -19.2402 0.0106 -0.0062 110.3115 32.0368 -0.0105 21.5637 44.1151 -0.0618 -9.3596 -5.6190 0.0234 -0.0192 -3619.3648 -1386.7012 -101.3752 -251.5130 0.3032 -162.4691 -0.0851 0.0311 0.0186 -864.3404 -715.7326 -265.3988 0.0529 0.0045 14.4214 0 -775.1011107 5.584E-9 9.147E-5 7.1609124,-3.8070471,-3.3538654,-14.3045994,0.007884,-0.0046024 C01 [X(C12H7N3O2)] 1.4067093 1.6439415 -0.000061 @ 0.000051896 -0.000037902 0.000005042 -0.000163632 0.000280171 -0.000019555 0.000001885 -0.000072196 0.000007455 0.000012740 0.000077455 0.000001786 0.000040716 -0.000422962 0.000019575 -0.000116818 0.000224044 0.000002188 -0.000064280 -0.000150063 -0.000000295 0.000115878 0.000234751 -0.000000053 -0.000069884 -0.000247313 -0.000001884 0.000149231 -0.000025339 -0.000007958 0.000101246 0.000035365 0.000000790 0.000019290 0.000001429 -0.000009225 -0.000060350 -0.000069332 0.000001223 0.000009052 0.000092437 -0.000000484 -0.000098310 0.000002648 0.000001599 0.000011554 -0.000047035 -0.000000005 0.000036613 0.000061610 0.000000240 -0.000043542 0.000003393 -0.000000879 -0.000006776 0.000022935 0.000001353 0.000043264 0.000007376 -0.000000177 0.000012261 0.000003588 -0.000000584 0.000020559 -0.000005622 -0.000000112 -0.000001083 0.000000006 -0.000000094 -0.000001511 0.000030555 0.000000055 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,12,9,8,7,10,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s5s6;s7;s10;s8;s9;s11s12;s13;s14s16;s11;s12;s13;s15;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000160658 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,14,13,11,12,9,8,7,10,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s5s6;s7;s10;s8;s9;s11s12;s13;s14s16;s11;s12;s13;s15;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13774.inp" -scrdir="/scratch/" chk=000160658-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000426 0.000091 0.005953 0.001120 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.023074e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.5421462666 184 436 184 58 58 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,12,9,8,7,10,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s5s6;s7;s10;s8;s9;s11s12;s13;s14s16;s11;s12;s13;s15;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272138 0.000000 4.309504 2.746297 0.000000 6.142094 5.352804 2.891555 0.000000 1.299799 1.282491 3.020094 5.074741 0.000000 3.733460 2.941861 1.366286 2.485453 2.598091 0.000000 4.868283 4.403336 2.467497 1.370878 3.900506 1.473260 0.000000 5.673885 4.051445 1.370215 2.463927 4.388584 2.338602 2.748667 0.000000 6.478216 5.210610 2.478283 1.368843 5.267134 2.774650 2.339558 1.463171 0.000000 2.383316 2.411173 2.476428 3.764104 1.497810 1.453218 2.488769 3.701303 4.222625 0.000000 5.002372 5.171686 3.772247 2.399600 4.348689 2.527759 1.435365 4.183884 3.644427 2.855460 0.000000 2.686816 3.625251 3.739562 4.202213 2.449871 2.480011 2.832448 4.816918 5.014122 1.396129 2.444690 0.000000 6.575291 4.621463 2.416109 3.756835 5.277681 3.654098 4.183964 1.436172 2.500733 4.892030 5.619324 6.118718 0.000000 7.898274 6.511881 3.768483 2.425736 6.669069 4.209489 3.663115 2.503674 1.436263 5.658698 4.825321 6.420465 2.869320 0.000000 4.113907 4.864167 4.253336 3.674748 3.791742 2.887312 2.449354 5.016993 4.788336 2.462741 1.389912 1.428948 6.429413 6.076393 0.000000 7.932819 6.012851 3.685227 4.212958 6.633089 4.786384 4.995689 2.447811 2.844126 6.125607 6.397651 7.264390 1.392031 2.463965 7.386353 0.000000 8.517538 6.835725 4.216985 3.689950 7.235202 5.010372 4.785848 2.846978 2.446368 6.448773 6.063370 7.394064 2.464627 1.391567 7.234689 1.441335 0.000000 6.070914 6.245719 4.631783 2.582101 5.442711 3.499256 2.167390 4.795277 3.946598 3.948970 1.094025 3.454220 6.199721 4.886341 2.182366 6.787785 6.225786 0.000000 2.257801 3.865102 4.611497 5.295451 2.584814 3.456607 3.925653 5.785994 6.082589 2.138679 3.436335 1.093250 7.024200 7.497947 2.198828 8.228908 8.436285 4.366411 0.000000 6.314722 4.173367 2.613921 4.629474 5.053179 3.974498 4.813711 2.171485 3.479437 4.987596 6.226426 6.320570 1.093958 3.962951 6.853799 2.184484 3.472869 6.929691 7.114110 0.000000 4.708725 5.789677 5.347180 4.560237 4.631442 3.981016 3.447601 6.088463 5.763259 3.440278 2.162822 2.181671 7.508563 6.985496 1.094061 8.430205 8.201225 2.535000 2.520220 7.947523 0.000000 8.583446 7.385357 4.646955 2.636407 7.407633 4.850256 4.000074 3.484148 2.175520 6.258911 4.918876 6.831555 3.963251 1.094177 6.264704 3.470977 2.181705 4.733111 7.924362 5.056666 7.061341 0.000000 8.698778 6.651288 4.571997 5.307806 7.407168 5.763974 6.069679 3.444033 3.939040 7.045135 7.480432 8.242268 2.159063 3.442984 8.437327 1.095198 2.194027 7.882954 9.171841 2.527852 9.491816 4.364517 0.000000 9.612723 7.914178 5.311716 4.580732 8.330341 6.086222 5.768138 3.941925 3.443218 7.530266 6.979385 8.440600 3.443579 2.159023 8.205650 2.193963 1.095251 7.029875 9.494058 4.366987 9.136279 2.524030 2.507465 0.000000 C12H7N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,12,9,8,7,10,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s5s6;s7;s10;s8;s9;s11s12;s13;s14s16;s11;s12;s13;s15;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9557014 0.3346254 0.2478458 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= 6786 NPrTT= 35889 LenC2= 6116 LenP2D= 21003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -774.762548434650 -774.867730324550 -0.105181889900 -775.044905467685 -0.177175143135 -774.611714088296 0.433191379389 -775.048482531204 -0.436768442908 -774.932801640784 0.115680890419 -775.097794094202 -0.164992453418 -775.099920093912 -0.002125999710 -775.100992433162 -0.001072339251 -775.101021183405 -0.000028750243 -775.101024764048 -0.000003580642 -775.101063563523 -0.000038799476 -775.101063599085 -0.000000035561 -775.101063673350 -0.000000074265 -775.101063645700 0.000000027650 -775.101063747143 -0.000000101443 -775.101063751306 -0.000000004164 -775.101063751440 -0.000000000134 -775.101063751499 -0.000000000059 -775.101063751475 0.000000000024 -775.101063751 20 7.715791076768e+02 -3.966363896088e+03 1.340141578393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137472. IVT= 123042 IEndB= 123042 NGot= 2818572288 MDV= 2673600537 LenX= 2673600537 LenY= 2673566240 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= 17020 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021756. 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= 17020 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= 9.74D-15 1.33D-09 XBig12= 1.20D+03 1.98D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.74D-15 1.33D-09 XBig12= 9.67D+02 1.02D+01. 72 vectors produced by pass 2 Test12= 9.74D-15 1.33D-09 XBig12= 2.32D+00 1.56D-01. 72 vectors produced by pass 3 Test12= 9.74D-15 1.33D-09 XBig12= 3.67D-03 5.81D-03. 68 vectors produced by pass 4 Test12= 9.74D-15 1.33D-09 XBig12= 1.51D-06 1.51D-04. 21 vectors produced by pass 5 Test12= 9.74D-15 1.33D-09 XBig12= 1.25D-10 1.03D-06. 2 vectors produced by pass 6 Test12= 9.74D-15 1.33D-09 XBig12= 1.05D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 379 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.274 -23.476 181.914 -0.033 -0.001 57.511 696.458 -74.280 480.630 -0.222 0.056 87.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.300S Tue Sep 5 15:25:50 2017 -18.79600 -18.79200 -14.20881 -14.03708 -14.03192 -9.98835 -9.98777 -9.98068 -9.97418 -9.97366 -9.95222 -9.94811 -9.94673 -9.93968 -9.93900 -9.93383 -9.93166 -1.10508 -0.94779 -0.92634 -0.86193 -0.82171 -0.78978 -0.74713 -0.71630 -0.70361 -0.65455 -0.64095 -0.61172 -0.56904 -0.54891 -0.53526 -0.51969 -0.48049 -0.46983 -0.46555 -0.45778 -0.45142 -0.44384 -0.43101 -0.41675 -0.41018 -0.40825 -0.37244 -0.37035 -0.36034 -0.34254 -0.34220 -0.33610 -0.31576 -0.26944 -0.26922 -0.26387 -0.25894 -0.25588 -0.23130 -0.22933 -0.20690 -0.15273 -0.12166 -0.08390 -0.05693 -0.04109 -0.01878 0.04475 0.06338 0.08482 0.09660 0.10950 0.11498 0.11882 0.12412 0.13010 0.13469 0.13601 0.14988 0.16513 0.18291 0.18848 0.20738 0.21295 0.21462 0.22553 0.23303 0.23562 0.24778 0.25395 0.27582 0.28221 0.29260 0.29521 0.29837 0.30278 0.31368 0.31455 0.32168 0.32814 0.34009 0.34227 0.34907 0.35110 0.36092 0.36177 0.36409 0.37280 0.39085 0.39495 0.39917 0.40772 0.41357 0.42867 0.43623 0.44315 0.44739 0.45005 0.47951 0.49245 0.52388 0.52466 0.54393 0.54463 0.56776 0.57738 0.58431 0.58963 0.59256 0.59439 0.61042 0.62518 0.62910 0.65909 0.66839 0.67872 0.68875 0.71880 0.73566 0.74928 0.74965 0.76934 0.82695 0.86893 0.88916 0.90075 0.91769 0.93304 0.94720 0.95470 0.96543 0.98937 1.00158 1.00789 1.04725 1.09799 1.12251 1.13621 1.15364 1.16676 1.18749 1.25248 1.27094 1.36746 1.42805 1.46454 1.48392 1.50983 1.58236 1.75947 22.22769 22.32974 22.51723 22.53530 22.54223 22.56570 22.61402 22.62731 22.64333 22.64811 22.73235 22.73833 31.34387 31.53836 31.54903 41.45975 41.56136 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 O O N N N C C C C C C C C C C C C H H H H H H H -0.221820 -0.157475 0.065982 -0.008088 0.016490 -0.050114 0.069070 0.040254 0.059210 0.296247 -0.336715 -0.363188 -0.312927 -0.321515 -0.199525 -0.211885 -0.212281 0.275165 0.297511 0.277045 0.248938 0.266917 0.241742 0.240964 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 17 O O N N N C C C C C C C C C C C C -0.221820 -0.157475 0.065982 -0.008088 0.016490 -0.050114 0.069070 0.040254 0.059210 0.296247 -0.061550 -0.065677 -0.035883 -0.054598 0.049414 0.029856 0.028683 0.00000 1.47044633e+00 1.58718806e+00 -6.18275422e-05 2.91273818e+02 -2.34755307e+01 1.81913578e+02 -3.26024607e-02 -7.18630061e-04 5.75105760e+01 -63.4175 -12.5498 -4.7204 -0.0003 -0.0002 0.0005 8.7671 55.3417 95.4737 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 -63.4121 55.3388 95.4736 148.0426 163.0050 248.6408 275.1550 279.7537 346.5722 369.0293 398.6257 433.1740 479.6999 492.6102 516.7612 518.1412 535.4877 580.1023 596.8685 627.5768 654.8077 695.8862 720.9030 745.7627 777.9673 777.9779 795.7778 838.8736 841.4214 890.7015 898.7797 940.7922 962.9611 981.4145 1001.6440 1003.6099 1005.3552 1065.9899 1117.8808 1148.1935 1159.0081 1172.0043 1180.1693 1226.7175 1255.9323 1265.5108 1280.3880 1332.9477 1366.1335 1374.4359 1395.6125 1432.4853 1458.3971 1472.7315 1499.0024 1525.7189 1541.3313 1596.1751 1629.5533 3139.9471 3153.3636 3154.4545 3168.9290 3173.0554 3177.8461 3185.3169 14.0405 5.7704 5.3072 8.5946 5.0168 5.1186 7.2214 4.9006 10.1544 7.0953 5.4578 6.4227 3.6915 3.5692 8.9448 4.8870 6.9963 3.6793 8.4077 8.9379 6.3995 7.9389 9.1069 2.7099 2.4969 2.1539 2.1763 6.0393 2.3356 1.7376 6.7800 8.4781 1.3745 1.3432 2.1741 1.3606 1.3350 1.8956 1.7335 1.5558 1.3748 1.4982 6.9192 2.4979 3.7678 3.1303 2.3184 3.2008 3.0167 3.6496 4.8160 3.7443 3.1849 3.6625 8.6350 6.7905 7.5197 5.9045 6.8917 1.0865 1.0896 1.0875 1.0963 1.0942 1.1005 1.0971 0.0333 0.0104 0.0285 0.1110 0.0785 0.1864 0.3221 0.2260 0.7186 0.5693 0.5110 0.7101 0.5005 0.5103 1.4073 0.7730 1.1820 0.7295 1.7648 2.0740 1.6167 2.2651 2.7885 0.8880 0.8904 0.7681 0.8120 2.5040 0.9742 0.8122 3.2269 4.4212 0.7510 0.7623 1.2851 0.8074 0.7950 1.2691 1.2763 1.2084 1.0881 1.2125 5.6780 2.2147 3.5016 2.9537 2.2393 3.3507 3.3171 4.0621 5.5268 4.5269 3.9911 4.6803 11.4319 9.3133 10.5255 8.8633 10.7823 6.3112 6.3834 6.3755 6.4864 6.4908 6.5478 6.5585 0.1430 0.6904 5.4252 2.5964 0.0809 0.0001 2.5583 0.0104 0.2312 1.3412 6.9776 1.1974 0.5477 0.0173 0.4847 0.0846 2.0715 0.2087 2.9980 7.6213 3.0945 18.0422 14.7671 37.9410 59.2884 68.1728 3.8272 14.5012 28.7843 0.0483 1.3126 11.5983 0.5942 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