Gaussian 09 GINC-KIMIK2131 CBGUSER 000044773 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.15519999999992 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,6,9,10,5,15,16,3,1,4,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s6;s6;s9s11;s10s12;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15070.inp" -scrdir="/scratch/" chk=000044773.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 000044773 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 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R28 R29 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 23 24 16 25 26 15 27 16 28 6 7 8 11 12 9 17 10 18 13 15 14 16 13 19 14 20 21 22 1.3937 1.0148 1.0123 1.3936 1.0148 1.0123 1.3212 1.0261 1.3213 1.0261 1.4152 1.4045 1.4044 1.4043 1.4044 1.3951 1.0884 1.3951 1.0886 1.3917 1.4543 1.3917 1.4543 1.3951 1.0881 1.3951 1.0881 1.0844 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 15 15 23 16 16 25 15 16 6 6 7 5 5 11 5 5 9 5 5 10 7 7 13 8 8 14 6 6 13 6 6 14 9 9 11 10 10 12 1 1 3 2 2 4 1 1 1 2 2 2 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 23 24 24 25 26 26 27 28 7 8 8 11 12 12 9 17 17 10 18 18 13 15 15 14 16 16 13 19 19 14 20 20 11 21 21 12 22 22 3 9 9 4 10 10 120.1741 123.9275 115.8984 120.1763 123.9263 115.8974 108.2929 108.2934 119.2789 119.2773 121.4438 119.2737 119.2773 121.449 120.6716 118.6577 120.6707 120.6788 118.6562 120.665 120.0495 119.9847 119.9657 120.0398 119.9957 119.9644 120.6824 120.4849 118.8328 120.6732 120.4885 118.8384 120.0439 123.0629 116.8932 120.0536 123.0543 116.8921 118.7815 121.3434 119.8747 118.7791 121.356 119.8645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 23 23 24 24 25 25 26 26 27 27 28 28 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 11 11 5 5 17 17 5 5 18 18 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 6 6 19 19 6 6 20 20 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 14 3 9 3 9 4 10 4 10 1 9 2 10 11 12 11 12 9 17 9 17 10 18 10 18 13 19 13 19 14 20 14 20 13 15 13 15 14 16 14 16 11 21 11 21 1 3 1 3 12 22 12 22 2 4 2 4 9 21 9 21 10 22 10 22 -0.1128 -179.8944 179.9771 0.1955 -0.0988 -179.892 179.9979 0.2047 0.1115 179.8964 0.107 179.9033 -0.0084 180.0 179.9953 0.0037 0.0043 -179.9739 -179.9995 0.0223 -0.0038 179.9794 -180.0 -0.0168 0.0037 179.9956 179.9951 -0.013 0.0005 179.9973 -179.991 0.0058 0.0046 -179.9077 179.9824 0.0701 -0.0004 179.9406 -179.9833 -0.0423 -0.0094 -179.9841 179.903 -0.0718 179.9006 0.1213 -0.0118 -179.7911 0.0046 179.9972 -179.9364 0.0562 -179.9387 0.2703 0.0024 -179.7886 0.0052 179.9815 -179.9868 -0.0105 -0.0047 -179.9977 179.9985 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 37500 LenC2= 6475 LenP2D= 21837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.86D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01369 0.01370 0.01775 0.01775 0.01776 0.01776 0.01835 0.01853 0.01913 0.01915 0.01982 0.01996 0.02002 0.02087 0.02088 0.02090 0.02092 0.02093 0.02100 0.02166 0.02168 0.02179 0.02179 0.02733 0.02734 0.13308 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16051 0.16107 0.17670 0.21978 0.22258 0.22994 0.23414 0.23663 0.24465 0.24831 0.25000 0.25000 0.25000 0.25002 0.25403 0.33847 0.34986 0.35017 0.35028 0.35047 0.35469 0.35475 0.37684 0.38730 0.41277 0.41871 0.43382 0.43617 0.43760 0.44612 0.45150 0.45178 0.45584 0.45609 0.45645 0.45686 0.45807 0.46189 0.46682 0.46690 0.46692 0.49521 0.61619 0.64273 RFO step: Lambda=-3.00991078D-06. 1 2 3 0.00114805 0.00000138 0.00000000 0.00000079 0.00000023 0.00000023 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 R28 R29 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 A42 A43 A44 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 D61 D62 D63 D64 2.64342 1.92293 1.91963 2.64342 1.92293 1.91963 2.49489 1.96719 2.49490 1.96719 2.74006 2.70214 2.70214 2.70516 2.70516 2.64873 2.06918 2.64873 2.06918 2.71951 2.84214 2.71950 2.84213 2.63603 2.07215 2.63603 2.07215 2.07193 2.07194 2.08805 2.14171 2.05342 2.08806 2.14171 2.05342 1.98223 1.98222 2.08017 2.08018 2.12283 2.07002 2.07002 2.14314 2.12174 2.10729 2.05415 2.12173 2.10730 2.05416 2.07221 2.06579 2.14519 2.07221 2.06580 2.14517 2.10944 2.07798 2.09576 2.10944 2.07798 2.09576 2.11279 2.11424 2.05616 2.11279 2.11423 2.05617 2.18120 2.03646 2.06552 2.18120 2.03645 2.06553 -0.00046 -3.14078 -3.14111 0.00175 -0.00020 -3.14056 -3.14008 0.00275 0.00075 3.14105 0.00088 3.14122 0.00001 -3.14153 -3.14157 0.00007 0.00008 -3.14157 -3.14151 0.00002 0.00011 -3.14154 -3.14147 0.00006 -0.00002 3.14147 3.14152 -0.00018 -0.00009 3.14135 3.14156 -0.00019 -0.00017 3.14151 3.14149 -0.00002 -0.00028 3.14140 3.14137 -0.00013 0.00016 -3.14112 -3.14152 0.00039 -3.14043 0.00234 0.00124 -3.13917 0.00026 -3.14067 -3.14142 0.00084 -3.13846 0.00428 0.00322 -3.13722 -0.00006 3.14122 -3.14156 -0.00027 -0.00008 3.14087 -3.14152 -0.00057 0.00017 -0.00013 0.00003 0.00017 -0.00013 0.00003 -0.00043 -0.00044 -0.00043 -0.00044 -0.00026 -0.00005 -0.00005 -0.00010 -0.00010 -0.00005 -0.00004 -0.00005 -0.00004 -0.00035 0.00017 -0.00035 0.00017 0.00021 -0.00004 0.00021 -0.00004 -0.00011 -0.00012 0.00012 -0.00010 -0.00002 0.00012 -0.00010 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 0.00011 0.00010 0.00010 -0.00020 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00015 -0.00016 0.00001 0.00015 -0.00017 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00013 0.00017 -0.00003 -0.00013 0.00017 -0.00003 0.00003 0.00010 -0.00013 0.00003 0.00011 -0.00013 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00003 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 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00009 -0.00007 -0.00003 -0.00009 -0.00027 -0.00004 -0.00027 -0.00004 -0.00022 -0.00018 -0.00018 -0.00008 -0.00008 -0.00010 0.00003 -0.00010 0.00003 -0.00002 0.00047 -0.00002 0.00047 -0.00023 -0.00001 -0.00023 -0.00001 -0.00001 -0.00001 0.00026 -0.00049 0.00022 0.00026 -0.00049 0.00022 0.00064 0.00064 -0.00002 -0.00002 0.00005 0.00003 0.00003 -0.00007 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00008 0.00004 -0.00020 0.00016 0.00004 -0.00020 0.00016 -0.00008 -0.00005 0.00013 -0.00008 -0.00005 0.00013 0.00029 -0.00028 -0.00001 0.00029 -0.00029 -0.00001 -0.00006 0.00011 -0.00013 0.00005 -0.00006 0.00012 -0.00010 0.00008 0.00008 -0.00010 0.00007 -0.00011 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00005 0.00011 -0.00004 0.00013 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00016 -0.00001 0.00015 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00043 -0.00029 0.00011 0.00044 -0.00029 0.00010 -0.00065 -0.00103 -0.00065 -0.00103 -0.00050 -0.00001 -0.00001 -0.00015 -0.00015 -0.00006 -0.00013 -0.00007 -0.00013 -0.00067 0.00040 -0.00066 0.00041 0.00058 -0.00008 0.00058 -0.00008 -0.00031 -0.00032 0.00067 -0.00047 -0.00020 0.00067 -0.00047 -0.00020 -0.00018 -0.00017 -0.00024 -0.00024 0.00047 0.00041 0.00041 -0.00083 -0.00018 -0.00003 0.00021 -0.00018 -0.00004 0.00021 0.00062 -0.00070 0.00008 0.00062 -0.00071 0.00010 -0.00009 -0.00009 0.00019 -0.00009 -0.00009 0.00019 -0.00052 0.00092 -0.00040 -0.00052 0.00092 -0.00040 0.00016 0.00043 -0.00059 0.00015 0.00045 -0.00060 0.00119 -0.00151 0.00182 -0.00089 0.00121 -0.00147 0.00202 -0.00067 -0.00106 0.00169 -0.00092 0.00180 0.00005 0.00007 0.00006 0.00008 -0.00013 0.00006 -0.00014 0.00005 -0.00016 0.00009 -0.00015 0.00010 -0.00004 -0.00001 -0.00006 -0.00003 -0.00006 -0.00010 -0.00004 -0.00008 0.00020 0.00009 0.00001 -0.00010 0.00021 0.00017 -0.00004 -0.00008 -0.00019 -0.00006 -0.00007 0.00005 0.00170 -0.00083 0.00158 -0.00094 -0.00018 0.00008 -0.00014 0.00012 0.00203 -0.00046 0.00199 -0.00050 0.00011 -0.00001 0.00008 -0.00005 0.00011 -0.00014 0.00015 -0.00010 0.00036 -0.00032 0.00001 0.00037 -0.00032 0.00001 -0.00092 -0.00107 -0.00093 -0.00107 -0.00073 -0.00019 -0.00019 -0.00023 -0.00023 -0.00016 -0.00010 -0.00016 -0.00009 -0.00069 0.00087 -0.00069 0.00088 0.00035 -0.00009 0.00035 -0.00009 -0.00032 -0.00033 0.00094 -0.00096 0.00002 0.00093 -0.00096 0.00002 0.00046 0.00046 -0.00026 -0.00026 0.00052 0.00045 0.00045 -0.00089 -0.00017 0.00010 0.00007 -0.00017 0.00010 0.00007 0.00064 -0.00080 0.00016 0.00064 -0.00081 0.00018 -0.00005 -0.00030 0.00035 -0.00005 -0.00030 0.00035 -0.00060 0.00087 -0.00027 -0.00060 0.00087 -0.00027 0.00045 0.00015 -0.00060 0.00045 0.00016 -0.00061 0.00113 -0.00140 0.00169 -0.00084 0.00116 -0.00135 0.00192 -0.00059 -0.00098 0.00159 -0.00085 0.00169 0.00006 0.00007 0.00006 0.00008 -0.00013 0.00006 -0.00013 0.00005 -0.00015 0.00009 -0.00014 0.00010 -0.00005 -0.00002 -0.00006 -0.00004 -0.00006 -0.00010 -0.00004 -0.00008 0.00018 0.00008 0.00000 -0.00010 0.00019 0.00014 -0.00004 -0.00009 -0.00017 -0.00002 -0.00007 0.00008 0.00164 -0.00071 0.00154 -0.00081 -0.00017 0.00009 -0.00012 0.00014 0.00203 -0.00031 0.00198 -0.00035 0.00010 -0.00004 0.00008 -0.00007 0.00010 -0.00015 0.00015 -0.00011 2.64378 1.92261 1.91964 2.64378 1.92261 1.91964 2.49397 1.96613 2.49397 1.96613 2.73933 2.70195 2.70195 2.70493 2.70493 2.64857 2.06908 2.64857 2.06908 2.71882 2.84301 2.71882 2.84301 2.63638 2.07206 2.63638 2.07206 2.07161 2.07161 2.08899 2.14075 2.05345 2.08899 2.14075 2.05344 1.98269 1.98269 2.07991 2.07991 2.12336 2.07047 2.07047 2.14225 2.12157 2.10739 2.05423 2.12157 2.10739 2.05423 2.07285 2.06499 2.14535 2.07285 2.06498 2.14535 2.10939 2.07768 2.09611 2.10939 2.07768 2.09611 2.11218 2.11511 2.05589 2.11218 2.11511 2.05589 2.18165 2.03661 2.06492 2.18165 2.03662 2.06492 0.00067 3.14101 -3.13942 0.00091 0.00096 3.14128 -3.13816 0.00216 -0.00023 -3.14055 0.00002 -3.14028 0.00007 -3.14145 -3.14151 0.00015 -0.00004 -3.14152 3.14154 0.00007 -0.00003 -3.14144 3.14157 0.00016 -0.00007 3.14145 3.14145 -0.00021 -0.00014 3.14125 3.14152 -0.00027 0.00001 3.14159 3.14149 -0.00012 -0.00009 3.14155 3.14133 -0.00022 -0.00001 -3.14114 -3.14159 0.00047 -3.13879 0.00163 0.00279 -3.13998 0.00009 -3.14057 -3.14154 0.00098 -3.13644 0.00397 0.00520 -3.13758 0.00004 3.14118 -3.14148 -0.00033 0.00002 3.14072 -3.14137 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000114 0.005048 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.902875e-06 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 R28 R29 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 23 24 16 25 26 15 27 16 28 6 7 8 11 12 9 17 10 18 13 15 14 16 13 19 14 20 21 22 1.3988 1.0176 1.0158 1.3988 1.0176 1.0158 1.3202 1.041 1.3202 1.041 1.45 1.4299 1.4299 1.4315 1.4315 1.4016 1.095 1.4016 1.095 1.4391 1.504 1.4391 1.504 1.3949 1.0965 1.3949 1.0965 1.0964 1.0964 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 15 15 23 16 16 25 15 16 6 6 7 5 5 11 5 5 9 5 5 10 7 7 13 8 8 14 6 6 13 6 6 14 9 9 11 10 10 12 1 1 3 2 2 4 1 1 1 2 2 2 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 23 24 24 25 26 26 27 28 7 8 8 11 12 12 9 17 17 10 18 18 13 15 15 14 16 16 13 19 19 14 20 20 11 21 21 12 22 22 3 9 9 4 10 10 119.6367 122.7109 117.6524 119.6368 122.7109 117.6522 113.5733 113.573 119.1852 119.1853 121.6295 118.6035 118.6034 122.7931 121.5666 120.739 117.6944 121.5663 120.7392 117.6945 118.7286 118.3613 122.9101 118.7289 118.3616 122.9095 120.8622 119.0593 120.0785 120.8623 119.0593 120.0784 121.0539 121.1369 117.8093 121.0537 121.1367 117.8096 124.9733 116.6808 118.3458 124.9736 116.6802 118.3462 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 D61 D62 D63 23 23 24 24 25 25 26 26 27 27 28 28 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 11 11 5 5 17 17 5 5 18 18 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 6 6 19 19 6 6 20 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 15 15 15 15 16 16 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 14 14 14 3 9 3 9 4 10 4 10 1 9 2 10 11 12 11 12 9 17 9 17 10 18 10 18 13 19 13 19 14 20 14 20 13 15 13 15 14 16 14 16 11 21 11 21 1 3 1 3 12 22 12 22 2 4 2 4 9 21 9 21 10 22 10 -0.0261 180.0467 -179.9724 0.1004 -0.0113 180.0594 -179.9134 0.1573 0.0428 -180.0311 0.0502 -180.0216 0.0007 -179.9963 -179.999 0.004 0.0048 -179.9988 180.0046 0.0009 0.0065 -179.9967 180.0068 0.0036 -0.0013 179.993 179.9956 -0.0101 -0.0049 179.9862 179.9982 -0.0107 -0.0096 179.9951 179.994 -0.0014 -0.0158 179.9891 179.9873 -0.0077 0.009 -179.9729 -179.9959 0.0223 -179.9336 0.1342 0.0712 -179.861 0.0149 -179.9469 -179.9903 0.0479 -179.8207 0.2452 0.1845 -179.7497 -0.0036 179.9789 -179.9979 -0.0154 -0.0046 179.9585 -179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,7,8,6,9,10,5,15,16,3,1,4,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s6;s6;s9s11;s10s12;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.830500 0.000000 2.336918 8.832932 0.000000 8.832859 2.336895 7.381003 0.000000 4.915412 4.915514 4.214819 4.214817 0.000000 5.127683 5.127808 5.052712 5.052711 1.415200 0.000000 3.745412 6.173789 2.810342 5.097345 1.404529 2.433043 0.000000 6.173589 3.745576 5.097277 2.810475 1.404393 2.432906 2.450100 0.000000 2.483163 7.348226 2.403071 6.456489 2.432728 2.808531 1.395113 3.723798 0.000000 7.348124 2.483266 6.456489 2.403068 2.432728 2.808530 3.723915 1.395149 4.865400 0.000000 4.269583 6.505035 4.816647 6.425227 2.432819 1.404344 2.788800 3.712054 2.414017 4.212803 0.000000 6.504940 4.269770 6.425291 4.816734 2.432906 1.404393 3.712271 2.788800 4.212853 2.414103 2.450000 0.000000 2.874442 7.489527 3.662085 7.022989 2.808480 2.432729 2.414053 4.212803 1.391700 5.060528 1.395150 3.723817 0.000000 7.489310 2.874665 7.022902 3.662119 2.808394 2.432629 4.212853 2.413967 5.060433 1.391700 3.723700 1.395113 4.865300 0.000000 1.393718 8.633859 1.321207 7.500383 3.761129 4.262836 2.467657 4.917679 1.454306 6.168222 3.744634 5.667150 2.464487 6.481082 0.000000 8.633858 1.393622 7.500499 1.321311 3.761209 4.262873 4.917879 2.467857 6.168310 1.454343 5.667138 3.744700 6.481239 2.464503 7.385300 0.000000 4.086024 6.367961 2.490885 4.910725 2.150217 3.413320 1.088364 2.670191 2.163319 4.060336 3.877118 4.580174 3.404473 4.836950 2.696589 5.019334 0.000000 6.367822 4.086206 4.910622 2.490970 2.150243 3.413377 2.670191 1.088564 4.060290 2.163458 4.580120 3.877318 4.837016 3.404566 5.019138 2.696852 2.426500 0.000000 4.890416 6.960944 5.768341 7.190044 3.425249 2.169495 3.876768 4.598234 3.391731 4.862908 1.088143 2.701673 2.143535 4.091215 4.606646 6.297210 4.965122 5.541636 0.000000 6.960854 4.890624 7.190116 5.768432 3.425342 2.169577 4.598457 3.876769 4.862974 3.391824 2.701754 1.088143 4.091349 2.143562 6.297256 4.606699 5.541681 4.965322 2.496000 0.000000 2.576934 8.505247 4.045982 8.105380 3.891741 3.391429 3.416392 5.295751 2.181604 6.105315 2.119198 4.567754 1.084393 5.804328 2.732352 7.538031 4.329393 5.912737 2.410454 4.742499 0.000000 8.505003 2.577055 8.105243 4.045892 3.891604 3.391314 5.295751 3.416236 6.105188 2.181472 4.567654 2.119108 5.804318 1.084339 7.537844 2.732179 5.912610 4.329393 4.742402 2.410466 6.682900 0.000000 1.014782 10.711953 2.555365 9.586991 5.811851 6.115110 4.560194 7.009770 3.401269 8.237088 5.284253 7.500965 3.889138 8.450132 2.096184 9.477599 4.726657 7.100004 5.891676 7.974041 3.541980 9.478899 0.000000 1.012328 9.973988 3.274931 9.200400 5.099261 5.028021 4.126479 6.447131 2.744837 7.500806 3.950480 6.335911 2.612375 7.453252 2.131250 8.860468 4.678858 6.796610 4.369835 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S 1.15907 0.83135 0.81712 0.72969 0.95342 0.98161 1.21843 0.19445 0.23362 0.56951 1.15907 0.83135 0.81713 0.72967 0.95342 0.98162 1.21843 0.19442 0.23365 0.56947 1.15982 0.83034 0.88775 0.79765 1.03595 0.96666 0.91317 0.20315 0.21354 0.35951 1.15982 0.83034 0.88776 0.79772 1.03593 0.96658 0.91317 0.20320 0.21354 0.35955 1.17426 0.81367 0.75633 0.39516 0.94955 0.92811 0.77813 -0.09683 -0.32698 0.22088 1.17428 0.81378 0.76155 0.37788 0.94082 0.93373 0.77432 -0.06099 -0.33480 0.19452 1.17433 0.81382 0.75246 0.60957 0.92271 0.97532 0.73035 0.15939 0.22978 0.20200 1.17433 0.81382 0.75244 0.60966 0.92273 0.97527 0.73035 0.15934 0.22974 0.20198 1.17427 0.81385 0.75918 0.38200 0.92333 0.93006 0.79858 -0.13672 -0.28500 0.21739 1.17427 0.81385 0.75918 0.38201 0.92330 0.93005 0.79858 -0.13672 -0.28493 0.21738 1.17434 0.81395 0.75050 0.55323 0.92616 0.94440 0.76214 0.09350 0.19848 0.24621 1.17434 0.81395 0.75050 0.55322 0.92615 0.94440 0.76215 0.09355 0.19845 0.24621 1.17432 0.81397 0.74829 0.55208 0.94132 0.93230 0.76945 0.17048 0.03658 0.25638 1.17432 0.81397 0.74830 0.55202 0.94135 0.93232 0.76945 0.17051 0.03656 0.25638 1.17448 0.81391 0.78498 0.25621 0.86863 0.90250 0.76670 0.09060 0.06630 0.20624 1.17448 0.81391 0.78497 0.25625 0.86863 0.90249 0.76669 0.09058 0.06629 0.20626 0.51078 0.18370 0.51070 0.18388 0.52034 0.23839 0.52033 0.23838 0.52484 0.27144 0.52487 0.27140 0.49555 0.18679 0.49895 0.19489 0.49552 0.18679 0.49894 0.19490 0.51919 0.28031 0.51918 0.28034 -0.0008 5.4012 -0.0116 5.4012 -40.9941 -95.2186 -100.9998 -0.0006 0.0386 0.0049 38.0767 -16.1477 -21.9290 -0.0006 0.0386 0.0049 -0.0424 52.9401 0.0309 0.0019 17.6011 -0.3392 0.0003 -0.8777 -0.0425 0.0531 -2695.4386 -1096.8370 -107.5821 0.0073 0.0786 -0.0038 0.0451 0.0040 0.0202 -928.8129 -956.3622 -219.1385 0.1904 0.1058 -0.0069 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 0 0 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,7,8,6,9,10,5,15,16,3,1,4,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s6;s6;s9s11;s10s12;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.882509 0.000000 2.411832 8.827444 0.000000 8.827475 2.411835 7.296445 0.000000 4.942257 4.942242 4.227044 4.227061 0.000000 5.178403 5.178380 5.114870 5.114879 1.449975 0.000000 3.741006 6.218463 2.797571 5.103336 1.429911 2.483774 0.000000 6.218474 3.740999 5.103312 2.797587 1.429911 2.483776 2.496760 0.000000 2.471451 7.413087 2.427048 6.477235 2.471364 2.871609 1.401646 3.782230 0.000000 7.413100 2.471439 6.477212 2.427051 2.471362 2.871607 3.782229 1.401647 4.942664 0.000000 4.309067 6.588504 4.894368 6.503476 2.477711 1.431507 2.832588 3.781456 2.467364 4.302525 0.000000 6.588529 4.309038 6.503465 4.894367 2.477711 1.431507 3.781455 2.832591 4.302528 2.467362 2.513594 0.000000 2.914293 7.555189 3.755178 7.069293 2.842245 2.458395 2.444323 4.272027 1.439100 5.135361 1.394929 3.782074 0.000000 7.555211 2.914265 7.069278 3.755173 2.842246 2.458396 4.272028 2.444327 5.135365 1.439100 3.782074 1.394928 4.916569 0.000000 1.398836 8.712294 1.320241 7.505996 3.829732 4.375128 2.495875 4.991172 1.503993 6.264683 3.859474 5.805506 2.585524 6.593477 0.000000 8.712308 1.398835 7.505976 1.320243 3.829731 4.375123 4.991174 2.495877 6.264685 1.503990 5.805501 3.859464 6.593474 2.585514 7.482660 0.000000 4.035363 6.445557 2.394860 4.938248 2.200940 3.484652 1.094964 2.753364 2.142458 4.150213 3.927195 4.674180 3.428009 4.931399 2.648732 5.112980 0.000000 6.445564 4.035364 4.938222 2.394887 2.200942 3.484654 2.753367 1.094963 4.150216 2.142458 4.674182 3.927196 4.931400 3.428011 5.112976 2.648739 2.556143 0.000000 4.960474 7.044074 5.872000 7.276539 3.470746 2.185508 3.929112 4.664477 3.461079 4.948651 1.096534 2.750346 2.163660 4.138293 4.746725 6.439738 5.023652 5.630879 0.000000 7.044104 4.960441 7.276533 5.871997 3.470747 2.185509 4.664475 3.929115 4.948654 3.461077 2.750346 1.096534 4.138293 2.163659 6.439746 4.746713 5.630878 5.023653 2.531043 0.000000 2.610846 8.593638 4.145043 8.165428 3.938383 3.436204 3.446664 5.367995 2.214705 6.199327 2.138927 4.650275 1.096420 5.878086 2.841746 7.670160 4.342843 6.016557 2.456097 4.816723 0.000000 8.593665 2.610809 8.165415 4.145025 3.938385 3.436208 5.367997 3.446667 6.199333 2.214704 4.650280 2.138931 5.878089 1.096421 7.670166 2.841729 6.016557 4.342843 4.816727 2.456101 6.783140 0.000000 1.017569 10.780333 2.666096 9.599372 5.858206 6.177273 4.580149 7.076539 3.407056 8.319529 5.326229 7.593719 3.931338 8.529820 2.097604 9.571314 4.703134 7.204944 5.957193 8.061473 3.563726 9.579007 0.000000 1.015823 9.965956 3.326378 9.145115 5.056549 5.001424 4.058935 6.427053 2.668325 7.501883 3.910929 6.347822 2.565856 7.448650 2.127070 8.885087 4.580915 6.812301 4.371092 6.654282 1.918219 8.434614 1.739772 0.000000 10.780340 1.017569 9.599352 2.666101 5.858198 6.177252 7.076537 4.580148 8.319524 3.407046 7.593696 5.326199 8.529803 3.931307 9.571310 2.097604 7.204948 4.703144 8.061444 5.957155 9.578985 3.563681 11.654957 10.906120 0.000000 9.965939 1.015824 9.145067 3.326381 5.056520 5.001387 6.427025 4.058918 7.501852 2.668310 6.347782 3.910890 7.448611 2.565824 8.885055 2.127069 6.812277 4.580905 6.654238 4.371052 8.434570 1.918187 10.906096 9.945677 1.739772 0.000000 2.545622 9.839609 1.040993 8.232982 5.267096 6.118475 3.837299 6.127656 3.345734 7.508374 5.794104 7.519897 4.562642 8.109311 1.981408 8.504490 3.394499 5.906672 6.718585 8.262935 4.767747 9.205286 2.377777 3.556644 10.592165 10.176668 0.000000 9.839645 2.545624 8.232989 1.040994 5.267113 6.118482 6.127684 3.837315 7.508400 3.345735 7.519905 5.794098 8.109327 4.562631 8.504515 1.981407 5.906705 3.394528 8.262938 6.718574 9.205300 4.767719 10.592191 10.176720 2.377782 3.556645 9.141216 0.000000 1.2930552 0.2592319 0.2159403 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 37500 LenC2= 6461 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.18D-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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -682.263562539184 -682.359577282892 -0.096014743708 -682.424393729260 -0.064816446367 -681.976833387980 0.447560341279 -682.529851896419 -0.553018508439 -682.566530576371 -0.036678679952 -682.568136989844 -0.001606413473 -682.568243992668 -0.000107002824 -682.568273689764 -0.000029697096 -682.568276485852 -0.000002796088 -682.568142655534 0.000133830318 -682.568142928672 -0.000000273138 -682.568142806034 0.000000122639 -682.568143100139 -0.000000294105 -682.568143115991 -0.000000015852 -682.568143116880 -0.000000000888 -682.568143116940 -0.000000000061 -682.568143116924 0.000000000017 -682.568143117 18 6.801113034946e+02 -3.554421910849e+03 1.209061456315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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. -3.08101913e-04 2.12497700e+00 -4.56200371e-03 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 7 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 1 1 0.000383720 0.017950253 0.000143857 -0.000457638 0.017990155 -0.000143018 -0.015056258 -0.001664062 0.000176441 0.015046159 -0.001584385 -0.000118297 0.000069596 -0.007553573 0.000046910 -0.000010133 0.015860728 0.000012771 0.007141287 -0.009330033 0.000025299 -0.007266463 -0.009550991 -0.000013339 -0.000563313 -0.016440890 0.000033800 0.000581408 -0.016416269 -0.000177454 0.020617176 0.007656963 0.000006169 -0.020549420 0.007610462 0.000005699 -0.014009398 0.034365978 -0.000001020 0.013967740 0.034349964 -0.000036305 0.024077005 -0.028191169 -0.000388506 -0.023988591 -0.028345176 0.000434281 0.005524543 -0.003814067 0.000001091 -0.005526910 -0.003680504 0.000004444 -0.002435061 0.005480627 -0.000000033 0.002435060 0.005476372 -0.000000336 0.007332425 0.001579328 0.000006089 -0.007368988 0.001605744 0.000012167 0.000086645 -0.003110330 -0.000001098 -0.001077151 0.004536363 0.000025409 -0.000045895 -0.003088452 0.000004344 0.001075282 0.004530145 -0.000032543 0.009894998 -0.013118834 -0.000043037 -0.009877822 -0.013104348 0.000016214 0.034365978 0.010680346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -682.585801311084 -682.585852554921 -0.000051243837 -682.585842795714 0.000009759207 -682.585857563615 -0.000014767901 -682.585910160140 -0.000052596525 -682.585910094436 0.000000065703 -682.585910445640 -0.000000351203 -682.585910550291 -0.000000104652 -682.585910604453 -0.000000054162 -682.585910605504 -0.000000001050 -682.585910605688 -0.000000000184 -682.585910605684 0.000000000004 -682.585910605721 -0.000000000037 -682.585910606 13 6.791628437196e+02 -3.527708404006e+03 1.196398675894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137180. IVT= 122750 IEndB= 122750 NGot= 4160749568 MDV= 4015778109 LenX= 4015778109 LenY= 4015743812 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015498 -14.015497 -13.959313 -13.959312 -9.976903 -9.976890 -9.918645 -9.918632 -9.918387 -9.915391 -9.915380 -9.914566 -9.910135 -9.910122 -9.899770 -9.899754 -0.865203 -0.865041 -0.795840 -0.772379 -0.771086 -0.749359 -0.702264 -0.683582 -0.658219 -0.593888 -0.585178 -0.540874 -0.536499 -0.524620 -0.493531 -0.493177 -0.472428 -0.460427 -0.455296 -0.425657 -0.416898 -0.395114 -0.384355 -0.369774 -0.363716 -0.361398 -0.360503 -0.346449 -0.327349 -0.324889 -0.306575 -0.289959 -0.279193 -0.255718 -0.223042 -0.209187 -0.201219 -0.201161 -0.197198 -0.184478 -0.078523 -0.064983 -0.013508 -0.012259 0.037571 0.041882 0.044930 0.080641 0.083548 0.091301 0.108156 0.110728 0.121147 0.127509 0.132924 0.140106 0.162068 0.177960 0.190593 0.192123 0.206211 0.208118 0.226045 0.226272 0.246163 0.251731 0.260654 0.264470 0.264979 0.274649 0.280403 0.286883 0.298266 0.318084 0.325154 0.326016 0.336242 0.343637 0.344447 0.356967 0.371385 0.371555 0.371899 0.381641 0.385343 0.387370 0.391471 0.399400 0.410178 0.415614 0.423382 0.427951 0.428911 0.446549 0.449211 0.456686 0.459864 0.466398 0.486983 0.490171 0.521127 0.522070 0.524241 0.526495 0.527938 0.559262 0.577825 0.580207 0.599628 0.608362 0.622110 0.642727 0.667289 0.674964 0.698458 0.702380 0.738956 0.742216 0.763610 0.773443 0.801504 0.808468 0.866847 0.876121 0.912174 0.921261 0.938361 0.949493 0.962010 0.963166 0.990388 1.005733 1.008774 1.027597 1.055707 1.087303 1.107334 1.110121 1.115182 1.156344 1.165010 1.211518 1.243565 1.257567 1.317214 1.324553 1.358237 1.374213 1.436340 1.462685 1.504690 1.521416 22.253564 22.477325 22.515905 22.550015 22.590438 22.630435 22.635959 22.701645 22.741780 22.769376 22.779562 22.805892 31.447214 31.451103 31.557199 31.558198 22.046582 22.046632 22.047746 22.047793 15.957212 15.958620 15.953526 15.954844 15.953760 15.954049 15.955175 15.952652 15.953676 15.954584 15.951787 15.953289 1.854946 1.857749 1.512037 2.004199 2.008805 1.562320 1.624315 1.648049 1.652377 1.521763 1.605031 1.412456 1.661340 1.520594 1.348512 1.341747 1.430634 1.377894 1.504504 1.412248 1.494037 1.296829 1.415204 1.383669 1.414120 0.967073 1.505569 1.126215 1.441164 1.173799 1.609225 1.428277 1.181434 1.122141 1.312783 1.469183 1.814552 1.814332 1.634161 1.474209 1.433368 1.551183 1.723251 1.430944 1.861734 1.335999 1.327673 1.198330 1.212364 1.924389 1.310187 1.297265 1.390037 1.250105 1.109475 1.718703 1.352208 1.373828 1.443142 1.557421 1.916346 1.976767 1.263270 1.316172 1.409685 1.203183 1.275807 1.562531 1.397203 1.319181 1.315474 1.028091 1.498489 1.418871 2.236190 1.410937 1.656242 1.355992 1.715564 1.305259 1.845526 1.554944 1.389178 1.881461 1.537486 1.831701 1.788946 2.355618 2.266128 1.497779 2.227643 2.327702 2.427247 2.301770 1.541588 1.882621 1.631643 1.724911 2.205643 2.742129 2.753486 1.899562 1.728310 1.805796 2.485043 1.638377 2.974303 2.668077 2.231747 1.940540 1.929678 2.955804 2.967755 2.266424 3.139520 2.713175 2.079660 2.252660 2.310753 2.262702 2.474350 2.546202 2.645576 2.513755 3.153845 3.179864 2.700261 2.922043 3.086929 3.074224 2.960884 3.053657 2.873197 2.860732 2.666202 2.798804 2.841412 2.760324 2.828189 2.953745 3.038206 2.943863 2.651588 2.868962 3.306805 3.257680 2.929100 2.960333 2.914653 2.902119 3.717064 3.674706 57.415665 57.410523 57.410589 57.405420 57.405087 57.395946 57.402619 57.399154 57.405960 57.396393 57.391251 57.380341 80.072810 80.073235 80.068136 80.067879 6.791628437196D+02 PT727.700S 2017-05-11T00:34:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N 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 H H -0.688285 -0.688226 -0.367546 -0.367612 0.407718 0.424912 -0.569738 -0.569677 0.423060 0.423028 -0.462904 -0.462915 -0.395163 -0.395164 0.069458 0.069455 0.305521 0.305426 0.241272 0.241286 0.203713 0.203732 0.317663 0.306154 0.317689 0.306154 0.200507 0.200481 0.00000 -9.97689 -9.91864 -9.91863 -9.91839 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01550 -14.01550 -13.95931 -13.95931 -9.97690 -9.97689 -9.91864 -9.91863 -9.91839 -9.91539 -9.91538 -9.91457 -9.91013 -9.91012 -9.89977 -9.89975 -0.86520 -0.86504 -0.79584 -0.77238 -0.77109 -0.74936 -0.70226 -0.68358 -0.65822 -0.59389 -0.58518 -0.54087 -0.53650 -0.52462 -0.49353 -0.49318 -0.47243 -0.46043 -0.45530 -0.42566 -0.41690 -0.39511 -0.38435 -0.36977 -0.36372 -0.36140 -0.36050 -0.34645 -0.32735 -0.32489 -0.30658 -0.28996 -0.27919 -0.25572 -0.22304 -0.20919 -0.20122 -0.20116 -0.19720 -0.18448 -0.07852 -0.06498 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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 27 H 1S 2S 28 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S 1.15909 0.83135 0.81733 0.73076 0.95700 0.97797 1.21122 0.19862 0.21291 0.56696 1.15909 0.83135 0.81733 0.73076 0.95700 0.97797 1.21122 0.19863 0.21291 0.56695 1.15981 0.83039 0.88485 0.79623 1.05472 0.94228 0.91972 0.25236 0.17631 0.36508 1.15981 0.83039 0.88485 0.79623 1.05472 0.94227 0.91972 0.25236 0.17631 0.36508 1.17433 0.81373 0.75195 0.45981 0.93297 0.91128 0.76974 -0.07691 -0.33139 0.22509 1.17436 0.81385 0.75758 0.43511 0.92438 0.91662 0.76488 -0.06327 -0.35258 0.20291 1.17437 0.81383 0.75190 0.62753 0.91418 0.97269 0.72318 0.14922 0.22266 0.20939 1.17437 0.81383 0.75190 0.62752 0.91418 0.97269 0.72318 0.14922 0.22265 0.20939 1.17436 0.81392 0.75440 0.44967 0.91134 0.90626 0.78609 -0.12010 -0.26883 0.22729 1.17436 0.81392 0.75440 0.44967 0.91134 0.90626 0.78609 -0.12010 -0.26884 0.22729 1.17436 0.81399 0.75000 0.55921 0.91620 0.93756 0.76372 0.09970 0.19037 0.25122 1.17436 0.81399 0.75000 0.55921 0.91620 0.93756 0.76372 0.09969 0.19037 0.25122 1.17437 0.81401 0.74781 0.56317 0.93296 0.91378 0.76727 0.14963 0.02536 0.26154 1.17437 0.81401 0.74781 0.56317 0.93296 0.91378 0.76727 0.14963 0.02536 0.26154 1.17452 0.81401 0.78326 0.26209 0.85659 0.89688 0.76087 0.13088 0.04189 0.20512 1.17452 0.81401 0.78326 0.26209 0.85659 0.89688 0.76087 0.13088 0.04189 0.20512 0.50631 0.18585 0.50631 0.18585 0.51602 0.24703 0.51602 0.24703 0.52056 0.29074 0.52056 0.29074 0.49427 0.19148 0.49596 0.19197 0.49427 0.19148 0.49596 0.19197 0.50587 0.28106 0.50587 0.28106 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 27 28 N 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 H H -0.663213 -0.663212 -0.381754 -0.381752 0.369395 0.426151 -0.558948 -0.558948 0.365613 0.365617 -0.456336 -0.456335 -0.349921 -0.349922 0.073904 0.073902 0.307842 0.307841 0.236954 0.236954 0.188703 0.188703 0.314247 0.312072 0.314247 0.312072 0.213063 0.213063 0.00000 1.38448049e-05 1.83929152e+00 -3.02806686e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 4.6750 -0.0077 4.6750 -38.6412 -92.4823 -101.8745 0.0001 0.0754 0.0048 39.0248 -14.8163 -24.2085 0.0001 0.0754 0.0048 0.0025 40.8836 0.1052 0.0012 1.2628 -0.1632 0.0000 -2.1237 0.0065 0.0229 -2718.9811 -1125.3852 -109.5052 -0.0033 1.6807 -0.0122 0.0899 0.3185 0.0391 -886.0325 -969.4242 -232.8775 -0.0379 0.2531 -0.0054 0 -682.5859106 4.749E-9 2.164E-4 29.0139885,-11.015545,-17.9984435,0.0000737,0.056036,0.003585 C01 [X(C12H12N4)] 0.0000138 1.8392915 -0.0030281 @ 0.000318672 -0.000160052 0.000032330 -0.000320581 -0.000159876 -0.000029723 0.000345727 0.000227245 0.000038710 -0.000346095 0.000228928 -0.000031697 0.000000059 0.000128296 0.000002553 -0.000000443 -0.000374432 0.000000224 0.000113973 -0.000081152 0.000019114 -0.000114717 -0.000078490 -0.000025173 -0.000430374 0.000522120 0.000030002 0.000431201 0.000521693 -0.000030408 -0.000307927 0.000186590 -0.000006463 0.000307711 0.000187429 0.000004262 0.000497974 -0.000461680 0.000007036 -0.000497083 -0.000461698 -0.000008008 -0.000013833 -0.000504562 -0.000135865 0.000013596 -0.000506108 0.000133464 -0.000021481 0.000043147 -0.000002192 0.000021679 0.000042063 0.000003398 -0.000025682 -0.000035017 -0.000000742 0.000025840 -0.000035066 0.000002428 -0.000148015 0.000021304 -0.000001014 0.000149399 0.000021267 0.000005020 -0.000076865 0.000128509 0.000003160 -0.000037102 0.000027425 0.000009260 0.000076685 0.000128255 -0.000002628 0.000037045 0.000026389 -0.000013854 -0.000384393 0.000208682 0.000008983 0.000385030 0.000208792 -0.000012182 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,7,8,6,9,10,5,15,16,3,1,4,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s6;s6;s9s11;s10s12;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000044773 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,6,9,10,5,15,16,3,1,4,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s6;s6;s9s11;s10s12;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29342.inp" -scrdir="/scratch/" chk=000044773-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044773 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 14 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 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000522 0.000216 0.016204 0.003018 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.605938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.5609406054 184 432 184 56 56 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 28 28 28 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 0 0 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,7,8,6,9,10,5,15,16,3,1,4,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s6;s6;s9s11;s10s12;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.882510 0.000000 2.411833 8.827444 0.000000 8.827475 2.411835 7.296445 0.000000 4.942257 4.942242 4.227043 4.227061 0.000000 5.178403 5.178380 5.114870 5.114880 1.449976 0.000000 3.741007 6.218463 2.797570 5.103336 1.429910 2.483774 0.000000 6.218474 3.740999 5.103311 2.797588 1.429911 2.483776 2.496760 0.000000 2.471451 7.413087 2.427047 6.477235 2.471364 2.871609 1.401647 3.782230 0.000000 7.413100 2.471439 6.477212 2.427051 2.471362 2.871608 3.782229 1.401647 4.942664 0.000000 4.309067 6.588504 4.894367 6.503476 2.477712 1.431506 2.832588 3.781456 2.467364 4.302525 0.000000 6.588529 4.309039 6.503465 4.894368 2.477712 1.431507 3.781455 2.832591 4.302527 2.467363 2.513594 0.000000 2.914293 7.555189 3.755178 7.069294 2.842245 2.458395 2.444324 4.272027 1.439100 5.135362 1.394929 3.782074 0.000000 7.555212 2.914265 7.069278 3.755172 2.842246 2.458396 4.272028 2.444327 5.135365 1.439100 3.782075 1.394929 4.916569 0.000000 1.398836 8.712295 1.320242 7.505997 3.829732 4.375129 2.495876 4.991172 1.503993 6.264683 3.859474 5.805506 2.585524 6.593478 0.000000 8.712309 1.398835 7.505976 1.320243 3.829731 4.375124 4.991175 2.495878 6.264686 1.503990 5.805501 3.859465 6.593475 2.585513 7.482661 0.000000 4.035363 6.445558 2.394860 4.938249 2.200940 3.484652 1.094964 2.753364 2.142458 4.150213 3.927195 4.674181 3.428009 4.931400 2.648732 5.112981 0.000000 6.445565 4.035364 4.938221 2.394887 2.200942 3.484654 2.753367 1.094963 4.150216 2.142458 4.674182 3.927196 4.931400 3.428011 5.112977 2.648740 2.556143 0.000000 4.960474 7.044075 5.872000 7.276540 3.470747 2.185508 3.929112 4.664477 3.461079 4.948651 1.096534 2.750345 2.163660 4.138293 4.746725 6.439739 5.023652 5.630879 0.000000 7.044104 4.960442 7.276533 5.871997 3.470747 2.185509 4.664476 3.929115 4.948654 3.461078 2.750346 1.096534 4.138293 2.163660 6.439746 4.746714 5.630878 5.023654 2.531043 0.000000 2.610845 8.593639 4.145042 8.165428 3.938383 3.436204 3.446664 5.367995 2.214704 6.199328 2.138927 4.650275 1.096419 5.878086 2.841745 7.670161 4.342843 6.016557 2.456097 4.816723 0.000000 8.593665 2.610809 8.165414 4.145025 3.938385 3.436208 5.367997 3.446667 6.199333 2.214704 4.650280 2.138932 5.878089 1.096421 7.670166 2.841729 6.016557 4.342843 4.816728 2.456102 6.783141 0.000000 1.017569 10.780333 2.666096 9.599373 5.858206 6.177273 4.580150 7.076539 3.407056 8.319530 5.326229 7.593718 3.931337 8.529820 2.097604 9.571315 4.703134 7.204944 5.957192 8.061473 3.563725 9.579007 0.000000 1.015822 9.965957 3.326378 9.145115 5.056549 5.001424 4.058936 6.427053 2.668325 7.501883 3.910929 6.347822 2.565856 7.448650 2.127069 8.885087 4.580915 6.812301 4.371093 6.654282 1.918219 8.434615 1.739771 0.000000 10.780341 1.017568 9.599351 2.666101 5.858197 6.177252 7.076537 4.580148 8.319524 3.407046 7.593695 5.326199 8.529803 3.931307 9.571310 2.097603 7.204948 4.703144 8.061444 5.957155 9.578985 3.563680 11.654956 10.906120 0.000000 9.965940 1.015824 9.145067 3.326380 5.056520 5.001387 6.427025 4.058917 7.501852 2.668309 6.347782 3.910891 7.448611 2.565824 8.885056 2.127069 6.812277 4.580905 6.654239 4.371052 8.434570 1.918187 10.906096 9.945678 1.739771 0.000000 2.545622 9.839610 1.040993 8.232982 5.267096 6.118476 3.837299 6.127657 3.345734 7.508374 5.794104 7.519897 4.562642 8.109311 1.981408 8.504491 3.394499 5.906672 6.718585 8.262935 4.767747 9.205286 2.377777 3.556643 10.592165 10.176668 0.000000 9.839645 2.545624 8.232989 1.040994 5.267113 6.118482 6.127684 3.837315 7.508401 3.345734 7.519905 5.794098 8.109327 4.562630 8.504516 1.981407 5.906705 3.394528 8.262938 6.718575 9.205300 4.767720 10.592191 10.176720 2.377782 3.556645 9.141216 0.000000 C12H12N4 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 0 0 200.15519999999992 AuxInfo=1/0/N:11,12,13,14,7,8,6,9,10,5,15,16,3,1,4,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,15)(14,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:28NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s8;s6;s6;s9s11;s10s12;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2930552 0.2592318 0.2159403 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= 37500 LenC2= 6461 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.18D-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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -682.294760206434 -682.386351679161 -0.091591472727 -682.448474745501 -0.062123066340 -682.025630456058 0.422844289443 -682.549226504086 -0.523596048027 -682.584643772155 -0.035417268070 -682.585815843975 -0.001172071820 -682.585831032041 -0.000015188067 -682.585856896664 -0.000025864622 -682.585858498459 -0.000001601795 -682.585910215434 -0.000051716976 -682.585910408842 -0.000000193408 -682.585910384310 0.000000024532 -682.585910585251 -0.000000200940 -682.585910604293 -0.000000019043 -682.585910605328 -0.000000001035 -682.585910605361 -0.000000000033 -682.585910605367 -0.000000000006 -682.585910605 18 6.791628426335e+02 -3.527708338141e+03 1.196398644297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 7.48D+02 1.65D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.80D+02 3.04D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 6.98D-01 9.24D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 3.22D-04 2.37D-03. 63 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 7.54D-08 3.90D-05. 11 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 1.18D-11 3.05D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 3.02D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.578 0.000 179.525 0.008 -0.023 63.541 521.155 -0.001 423.273 0.007 -0.087 94.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1314.800S 2017-05-11T00:40:32.000+02:00 -14.01550 -14.01550 -13.95931 -13.95931 -9.97690 -9.97689 -9.91864 -9.91863 -9.91839 -9.91539 -9.91538 -9.91457 -9.91013 -9.91012 -9.89977 -9.89975 -0.86520 -0.86504 -0.79584 -0.77238 -0.77109 -0.74936 -0.70226 -0.68358 -0.65822 -0.59389 -0.58518 -0.54087 -0.53650 -0.52462 -0.49353 -0.49318 -0.47243 -0.46043 -0.45530 -0.42566 -0.41690 -0.39511 -0.38435 -0.36977 -0.36372 -0.36140 -0.36050 -0.34645 -0.32735 -0.32489 -0.30658 -0.28996 -0.27919 -0.25572 -0.22304 -0.20919 -0.20122 -0.20116 -0.19720 -0.18448 -0.07852 -0.06498 -0.01351 -0.01226 0.03757 0.04188 0.04493 0.08064 0.08355 0.09130 0.10816 0.11073 0.12115 0.12751 0.13292 0.14011 0.16207 0.17796 0.19059 0.19212 0.20621 0.20812 0.22604 0.22627 0.24616 0.25173 0.26065 0.26447 0.26498 0.27465 0.28040 0.28688 0.29827 0.31808 0.32515 0.32602 0.33624 0.34364 0.34445 0.35697 0.37138 0.37156 0.37190 0.38164 0.38534 0.38737 0.39147 0.39940 0.41018 0.41561 0.42338 0.42795 0.42891 0.44655 0.44921 0.45669 0.45986 0.46640 0.48698 0.49017 0.52113 0.52207 0.52424 0.52649 0.52794 0.55926 0.57782 0.58021 0.59963 0.60836 0.62211 0.64273 0.66729 0.67496 0.69846 0.70238 0.73896 0.74222 0.76361 0.77344 0.80150 0.80847 0.86685 0.87612 0.91217 0.92126 0.93836 0.94949 0.96201 0.96317 0.99039 1.00573 1.00877 1.02760 1.05571 1.08730 1.10733 1.11012 1.11518 1.15634 1.16501 1.21152 1.24357 1.25757 1.31721 1.32455 1.35824 1.37421 1.43634 1.46269 1.50469 1.52142 22.25356 22.47733 22.51590 22.55002 22.59044 22.63044 22.63596 22.70164 22.74178 22.76938 22.77956 22.80589 31.44721 31.45110 31.55720 31.55820 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 27 28 N 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 H H -0.663213 -0.663212 -0.381754 -0.381752 0.369395 0.426152 -0.558948 -0.558948 0.365612 0.365617 -0.456335 -0.456335 -0.349922 -0.349923 0.073903 0.073901 0.307843 0.307841 0.236954 0.236953 0.188703 0.188703 0.314247 0.312072 0.314247 0.312072 0.213063 0.213063 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 N N N N C C C C C C C C C C C C -0.036893 -0.036893 -0.168691 -0.168689 0.369395 0.426152 -0.251106 -0.251107 0.365612 0.365617 -0.219381 -0.219381 -0.161218 -0.161220 0.073903 0.073901 0.00000 2.52199643e-05 -1.83929398e+00 3.02845549e-03 2.82577509e+02 -2.59979576e-04 1.79525210e+02 8.28681350e-03 -2.34034734e-02 6.35412636e+01 -53.2486 -53.2304 -0.0003 0.0007 0.0008 0.8093 3.1752 5.8911 77.8834 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 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|A|A|A|A|A|A -53.2430 -53.2248 77.8831 93.6028 124.2657 220.1928 237.1996 239.6155 292.4391 356.9356 357.3777 367.8948 370.3827 401.5938 439.7302 444.1716 473.9615 474.7309 517.6937 519.5137 529.8330 536.6583 598.9618 630.0982 652.0683 690.5064 696.2836 714.3609 768.3213 788.8522 795.6651 810.9749 812.7503 839.5974 926.2299 941.1526 942.9470 951.4523 964.4282 1000.3355 1037.1842 1040.6519 1070.7756 1073.6632 1107.9264 1110.7236 1162.3918 1190.5647 1233.5923 1258.2450 1272.0255 1333.3930 1350.8691 1378.0472 1414.5700 1429.4565 1442.3356 1462.3973 1521.2227 1562.6798 1590.7618 1597.0341 1610.7322 1634.8061 1640.8447 1646.5404 3114.0468 3114.6384 3138.5519 3140.8881 3153.9341 3155.8351 3326.3168 3326.4429 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