Gaussian 09 GINC-KIMIK2065 CBGUSER 000264951 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:7,5,3,2,4,8,9,10,11,13,6,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.1/rA:28N1CCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7903.inp" -scrdir="/scratch/" chk=000264951.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264951 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 3 4 14 15 5 16 17 6 18 19 7 20 21 8 9 22 23 24 10 25 11 26 12 27 12 28 13 1.1566 1.5335 1.5375 1.1078 1.1078 1.5354 1.1071 1.1071 1.5031 1.1095 1.1095 1.5268 1.1078 1.1078 1.4049 1.4049 1.096 1.096 1.096 1.3944 1.0896 1.3944 1.0896 1.4056 1.0907 1.4055 1.0907 1.4318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 8 5 5 5 22 22 23 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 22 23 24 23 24 24 10 25 25 11 26 26 12 27 27 12 28 28 11 13 13 111.3803 110.0867 110.0879 109.7038 109.7015 105.7253 111.3519 110.0892 110.0904 109.7281 109.7281 105.6984 110.6826 109.9112 109.908 110.5787 110.5863 105.0323 111.6643 109.9024 109.9024 109.6977 109.6974 105.8088 120.2298 120.2337 119.5348 111.6809 111.1521 111.6815 107.3525 107.3845 107.3519 120.4266 119.8796 119.6936 120.4264 119.8816 119.6919 119.6971 120.2882 120.0147 119.6973 120.2874 120.0153 120.2173 119.8911 119.8916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 1 1 13 13 12 12 27 27 -1 -2 179.9998 estimate D2E/DX2|estimate D2E/DX2 180.0058 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 D65 D66 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 3 20 20 20 21 21 21 4 4 9 9 4 4 8 8 6 6 25 25 6 6 26 26 8 8 27 27 9 9 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 22 23 24 22 23 24 22 23 24 10 25 10 25 11 26 11 26 12 27 12 27 12 28 12 28 11 13 11 13 10 13 10 13 179.9866 -58.0829 58.0553 -58.0964 63.8341 179.9723 58.0716 -179.9979 -63.8597 179.9859 57.5511 -57.572 57.8474 -64.5874 -179.7105 -57.8756 179.6896 64.5666 -179.9955 58.031 -58.0225 57.865 -64.1085 179.838 -57.8545 -179.828 64.1185 -89.6576 89.8782 32.3869 -148.0774 148.2968 -32.1674 60.1587 -179.9759 -60.1108 -177.75 -57.8846 61.9804 -61.9323 57.9331 177.7981 179.7511 -0.1346 0.2121 -179.6736 -179.7513 0.1334 -0.2123 179.6724 -0.0661 179.9367 179.8199 -0.1773 0.0665 -179.9368 -179.8185 0.1782 -0.0815 179.9411 179.9157 -0.0617 0.0813 -179.9413 -179.9154 0.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 5886 NPrTT= 29721 LenC2= 5252 LenP2D= 17696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.10D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00272 0.00299 0.00325 0.00410 0.01501 0.01965 0.02022 0.02067 0.02087 0.02092 0.02092 0.02114 0.02117 0.03434 0.03472 0.03491 0.04111 0.04657 0.04797 0.04832 0.05298 0.05496 0.05597 0.06084 0.07688 0.08374 0.08414 0.08465 0.09027 0.12187 0.12238 0.12257 0.12810 0.15603 0.15999 0.16000 0.16002 0.16012 0.16022 0.16261 0.20857 0.21874 0.22039 0.22219 0.22644 0.23266 0.24152 0.24760 0.25773 0.28170 0.29024 0.29442 0.30581 0.32414 0.32637 0.32718 0.32834 0.32836 0.32843 0.32885 0.32908 0.33877 0.34130 0.34244 0.34627 0.34733 0.34833 0.34861 0.35995 0.40728 0.41266 0.41579 0.44771 0.45337 0.45517 0.54135 1.22502 RFO step: Lambda=-7.34164888D-08. 1 2 0.00092651 0.00000048 0.00000030 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 R27 R28 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 A45 A46 A47 A48 A49 A50 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 D65 D66 2.26094 2.91866 2.94117 2.09518 2.09538 2.92112 2.09818 2.09837 2.86976 2.09282 2.09315 2.91787 2.09574 2.09597 2.68376 2.68437 2.09094 2.08889 2.09071 2.66100 2.07194 2.66022 2.07208 2.68812 2.06873 2.68860 2.06868 2.72036 1.96557 1.91617 1.91394 1.90516 1.90438 1.85531 1.97406 1.91000 1.90895 1.90722 1.90594 1.85379 1.96236 1.89615 1.89276 1.92236 1.92152 1.86583 1.96985 1.90633 1.90562 1.91267 1.91155 1.85422 2.11237 2.10765 2.06257 1.93716 1.94513 1.93833 1.88105 1.87845 1.88096 2.11667 2.08301 2.08350 2.11734 2.08224 2.08360 2.09357 2.10431 2.08530 2.09300 2.10466 2.08552 2.08322 2.09985 2.10011 3.14185 3.14240 3.13079 -1.02167 1.00246 -1.02568 1.10505 3.12918 1.00665 3.13738 -1.12168 -3.12969 1.02117 -1.00079 1.02055 -1.11177 -3.13374 -1.00014 -3.13246 1.12876 -3.13883 1.01216 -1.00857 1.01208 -1.12013 -3.14085 -1.00881 -3.14101 1.12145 -1.59254 1.51145 0.52487 -2.65433 2.57816 -0.60105 1.03739 3.13417 -1.05157 -3.11715 -1.02038 1.07707 -1.08953 1.00725 3.10470 3.10255 -0.04360 -0.00238 3.13466 -3.10302 0.04416 0.00201 -3.13399 0.00059 3.13812 -3.13645 0.00109 0.00015 -3.13701 3.13614 -0.00101 0.00161 3.13858 -3.13597 0.00100 -0.00197 -3.13894 3.13523 -0.00173 0.00021 0.00001 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00001 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 0.00020 -0.00006 -0.00031 0.00004 0.00004 -0.00002 0.00002 0.00002 0.00005 0.00001 0.00004 -0.00008 0.00001 0.00002 -0.00006 -0.00004 0.00002 0.00003 0.00003 -0.00004 0.00000 -0.00006 0.00001 -0.00007 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00005 -0.00005 -0.00013 0.00005 0.00004 0.00002 0.00005 -0.00001 0.00012 0.00013 0.00012 -0.00022 -0.00023 0.00008 0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00000 0.00007 -0.00006 0.00000 0.00006 0.00009 -0.00004 -0.00006 -0.00026 -0.00009 0.00035 0.00032 0.00035 0.00038 0.00034 0.00038 0.00029 0.00025 0.00029 0.00026 0.00036 0.00014 0.00026 0.00037 0.00014 0.00028 0.00038 0.00016 0.00021 0.00019 0.00022 0.00023 0.00020 0.00024 0.00020 0.00018 0.00022 -0.00140 -0.00137 -0.00130 -0.00127 -0.00148 -0.00145 0.00028 0.00030 0.00031 0.00027 0.00029 0.00030 0.00028 0.00030 0.00031 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00007 -0.00001 0.00003 0.00001 0.00005 0.00003 -0.00003 -0.00005 -0.00011 0.00003 -0.00003 -0.00001 -0.00007 -0.00003 0.00003 0.00002 0.00008 -0.00002 0.00009 -0.00009 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00010 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00007 -0.00005 0.00004 0.00010 -0.00006 -0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00007 0.00000 0.00005 -0.00006 -0.00003 -0.00003 0.00005 -0.00006 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00008 0.00059 0.00055 0.00057 0.00061 0.00058 0.00060 0.00047 0.00043 0.00045 -0.00006 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00019 0.00019 0.00021 0.00020 0.00020 0.00023 0.00022 0.00022 0.00024 -0.00040 -0.00043 -0.00040 -0.00043 -0.00049 -0.00053 0.00025 0.00028 0.00029 0.00022 0.00025 0.00026 0.00025 0.00028 0.00029 -0.00001 0.00004 0.00003 0.00008 -0.00001 0.00001 -0.00004 -0.00003 0.00015 0.00002 0.00010 -0.00003 -0.00012 -0.00001 -0.00013 -0.00002 -0.00030 0.00015 -0.00018 0.00027 0.00029 -0.00016 0.00018 -0.00027 0.00018 0.00004 -0.00039 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00015 -0.00001 0.00003 -0.00007 0.00000 0.00001 -0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00006 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00007 -0.00010 -0.00008 0.00006 0.00015 -0.00011 -0.00015 0.00007 0.00007 -0.00001 0.00005 -0.00002 0.00019 0.00013 0.00017 -0.00029 -0.00025 0.00005 0.00007 -0.00009 -0.00005 0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00006 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00004 0.00001 0.00006 -0.00001 -0.00004 -0.00023 -0.00017 0.00094 0.00087 0.00093 0.00099 0.00092 0.00098 0.00075 0.00068 0.00074 0.00019 0.00034 0.00012 0.00024 0.00038 0.00016 0.00025 0.00039 0.00017 0.00040 0.00038 0.00044 0.00043 0.00040 0.00046 0.00043 0.00040 0.00046 -0.00180 -0.00181 -0.00170 -0.00171 -0.00196 -0.00197 0.00053 0.00058 0.00059 0.00049 0.00054 0.00055 0.00053 0.00058 0.00060 0.00002 0.00005 0.00003 0.00006 -0.00005 0.00005 -0.00006 0.00004 0.00013 0.00005 0.00010 0.00002 -0.00009 -0.00004 -0.00018 -0.00013 -0.00028 0.00011 -0.00020 0.00019 0.00025 -0.00014 0.00020 -0.00019 2.26113 2.91870 2.94077 2.09521 2.09540 2.92114 2.09817 2.09836 2.86991 2.09281 2.09318 2.91780 2.09574 2.09598 2.68370 2.68433 2.09094 2.08888 2.09072 2.66097 2.07195 2.66017 2.07209 2.68809 2.06871 2.68859 2.06866 2.72034 1.96564 1.91606 1.91386 1.90522 1.90453 1.85520 1.97391 1.91007 1.90902 1.90721 1.90600 1.85377 1.96255 1.89629 1.89293 1.92207 1.92127 1.86588 1.96992 1.90624 1.90557 1.91270 1.91156 1.85423 2.11241 2.10761 2.06258 1.93718 1.94515 1.93833 1.88106 1.87838 1.88095 2.11669 2.08300 2.08349 2.11736 2.08226 2.08355 2.09352 2.10434 2.08532 2.09295 2.10469 2.08553 2.08328 2.09984 2.10006 3.14162 3.14222 3.13173 -1.02080 1.00338 -1.02468 1.10597 3.13016 1.00740 3.13806 -1.12094 -3.12950 1.02151 -1.00068 1.02079 -1.11139 -3.13358 -0.99989 -3.13207 1.12893 -3.13842 1.01253 -1.00813 1.01251 -1.11972 -3.14039 -1.00838 -3.14061 1.12191 -1.59434 1.50964 0.52317 -2.65604 2.57619 -0.60302 1.03792 3.13475 -1.05097 -3.11667 -1.01984 1.07762 -1.08899 1.00783 3.10529 3.10257 -0.04355 -0.00235 3.13472 -3.10307 0.04421 0.00195 -3.13395 0.00072 3.13817 -3.13634 0.00111 0.00006 -3.13705 3.13596 -0.00114 0.00133 3.13869 -3.13616 0.00119 -0.00172 -3.13907 3.13543 -0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000021 0.003561 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.924265e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 3 4 14 15 5 16 17 6 18 19 7 20 21 8 9 22 23 24 10 25 11 26 12 27 12 28 13 1.1964 1.5445 1.5564 1.1087 1.1088 1.5458 1.1103 1.1104 1.5186 1.1075 1.1076 1.5441 1.109 1.1091 1.4202 1.4205 1.1065 1.1054 1.1064 1.4081 1.0964 1.4077 1.0965 1.4225 1.0947 1.4227 1.0947 1.4396 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 8 5 5 5 22 22 23 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 22 23 24 23 24 24 10 25 25 11 26 26 12 27 27 12 28 28 11 13 13 112.6189 109.7883 109.6605 109.1576 109.1131 106.3014 113.1055 109.4349 109.3749 109.2757 109.2026 106.2143 112.4352 108.6415 108.4473 110.1431 110.0951 106.904 112.8641 109.2248 109.1841 109.5879 109.5235 106.239 121.0302 120.7592 118.1768 110.9912 111.4475 111.0581 107.776 107.627 107.7708 121.276 119.3475 119.376 121.3145 119.3035 119.3813 119.9526 120.5683 119.4787 119.9202 120.588 119.4914 119.3597 120.3126 120.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 1 13 12 27 -1 180.0147 -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 D60 D61 D62 D63 D64 D65 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 3 20 20 20 21 21 21 4 4 9 9 4 4 8 8 6 6 25 25 6 6 26 26 8 8 27 27 9 9 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 22 23 24 22 23 24 22 23 24 10 25 10 25 11 26 11 26 12 27 12 27 12 28 12 28 11 13 11 13 10 13 10 179.381 -58.5373 57.4365 -58.7669 63.3149 179.2886 57.6768 179.7585 -64.2677 -179.3181 58.5089 -57.3413 58.4733 -63.6997 -179.5499 -57.3039 -179.4769 64.6729 -179.8415 57.9924 -57.7868 57.9878 -64.1784 -179.9576 -57.8004 -179.9666 64.2543 -91.2456 86.5995 30.073 -152.0819 147.7175 -34.4374 59.4383 179.5745 -60.2504 -178.5997 -58.4635 61.7116 -62.4253 57.711 177.8861 177.7629 -2.4979 -0.1364 179.6027 -177.7901 2.5303 0.1151 -179.5645 0.0339 179.8012 -179.7051 0.0622 0.0084 -179.7375 179.6877 -0.0581 0.0923 179.8271 -179.6776 0.0573 -0.1131 -179.8479 179.6356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:7,5,3,2,4,8,9,10,11,13,6,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.1/rA:28N1CCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.570883 0.000000 9.084555 1.533474 0.000000 6.893720 1.537489 2.536621 0.000000 9.936459 2.534445 1.535374 3.902249 0.000000 5.390610 2.501140 3.864702 1.503118 5.035584 0.000000 11.413111 3.894588 2.533627 5.070237 1.526791 6.358148 0.000000 4.837958 3.332176 4.685267 2.521846 5.754915 1.404949 7.095536 0.000000 4.837972 3.334231 4.686955 2.521881 5.757321 1.404933 7.097602 2.427706 0.000000 3.507334 4.552241 5.987247 3.805256 6.964886 2.429483 8.366244 1.394372 2.803748 0.000000 3.507336 4.553763 5.988585 3.805288 6.966894 2.429479 8.368017 2.803743 1.394387 2.437154 0.000000 2.588371 5.053852 6.543302 4.305349 7.499127 2.802240 8.936479 2.421112 2.421116 1.405562 1.405549 0.000000 1.156610 6.439176 7.945251 5.737110 8.836748 4.234000 10.299657 3.729653 3.729664 2.455879 2.455875 1.431761 0.000000 7.371033 1.107800 2.178446 2.177063 2.769532 2.732583 4.191362 3.100832 3.731106 4.259149 4.739535 4.956690 6.275080 0.000000 7.371425 1.107797 2.178460 2.177031 2.769353 2.732770 4.191205 3.728906 3.104007 4.737915 4.261623 4.957039 6.275458 1.766253 0.000000 9.440675 2.177961 1.107109 2.771046 2.175003 4.164467 2.764182 4.771862 5.202621 6.143441 6.485009 6.884908 8.296142 2.544187 3.096863 0.000000 9.440965 2.177973 1.107106 2.770843 2.175001 4.164489 2.764098 5.201542 4.773222 6.484233 6.144624 6.885118 8.296402 3.096862 2.544392 1.764837 0.000000 7.358831 2.181005 2.766106 1.109507 4.195974 2.159342 5.188886 2.680541 3.384570 4.048520 4.547222 4.810205 6.215918 2.545782 3.096860 2.537508 3.089426 0.000000 7.358993 2.180955 2.766218 1.109496 4.195884 2.159429 5.188855 3.385369 2.679772 4.547866 4.048082 4.810350 6.216074 3.096846 2.545553 3.089989 2.537413 1.760834 0.000000 9.788672 2.766666 2.177759 4.197376 1.107804 5.157072 2.167604 5.626949 5.998712 6.780134 7.092897 7.437347 8.721429 2.539077 3.093060 2.539634 3.093345 4.398141 4.738565 0.000000 9.788828 2.766599 2.177759 4.197190 1.107804 5.157006 2.167599 5.996056 5.629745 7.090698 6.782547 7.437429 8.721557 3.093253 2.538810 3.093348 2.539700 4.738482 4.397720 1.767235 0.000000 11.734457 4.227073 2.805271 5.236342 2.183719 6.586525 1.095977 7.485978 7.195577 8.766711 8.519115 9.227605 10.609448 4.763763 4.423995 3.128138 2.581952 5.414607 5.119301 3.092121 2.537482 0.000000 12.073248 4.705128 3.491962 6.003988 2.177175 7.204250 1.096042 7.895591 7.898118 9.112051 9.114263 9.665740 10.987316 4.869025 4.868968 3.774191 3.774331 6.172892 6.172909 2.503857 2.504157 1.766072 0.000000 11.734173 4.226883 2.804905 5.236102 2.183728 6.586275 1.095978 7.193600 7.487379 8.517375 8.767876 9.227334 10.609169 4.424081 4.763459 2.581631 3.127427 5.119082 5.414322 2.537808 3.092135 1.766383 1.766066 0.000000 5.654360 3.403514 4.557002 2.727596 5.597878 2.164784 6.848752 1.089578 3.415793 2.153286 3.893316 3.408384 4.606553 2.973948 4.058382 4.416028 5.207732 2.486409 3.712708 5.350067 6.020949 7.336291 7.647343 6.796491 0.000000 5.654353 3.407121 4.560122 2.727693 5.602304 2.164789 6.852590 3.415807 1.089576 3.893320 2.153279 3.408371 4.606542 4.062216 2.979555 5.209806 4.418542 3.711551 2.484839 6.025696 5.355295 6.800006 7.652011 7.339091 4.317042 0.000000 3.491928 5.360598 6.748071 4.681064 7.666729 3.419181 9.051633 2.160545 3.894434 1.090694 3.424775 2.167704 2.681160 4.904926 5.630256 6.796559 7.336756 4.753185 5.496255 7.358522 7.860749 9.535063 9.765782 9.125448 2.484206 4.984005 0.000000 3.491948 5.362879 6.750165 4.681102 7.669954 3.419170 9.054527 3.894428 2.160549 3.424781 1.090694 2.167698 2.681169 5.632821 4.908547 7.338045 6.798354 5.495366 4.752437 7.864272 7.362438 9.128137 9.769430 9.537122 4.984001 2.484178 4.324506 0.000000 2.9890391 0.2439366 0.2408838 -9.92751 -9.91935 -9.91932 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1.01068 1.03834 1.04320 1.06076 1.07942 1.08661 1.09578 1.12806 1.14176 1.16524 1.16573 1.19284 1.23590 1.23773 1.33131 1.36410 1.38151 1.42412 1.48811 22.30462 22.48849 22.52529 22.55749 22.58173 22.60845 22.65115 22.67052 22.67772 22.68011 22.71596 22.78278 31.50259 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.16034 0.82968 0.94543 0.74033 1.07203 0.81761 0.85634 0.15657 0.20639 0.21418 1.17430 0.81420 0.72697 0.61152 0.86431 0.92176 0.87152 0.06030 0.22428 0.11540 1.17429 0.81423 0.72555 0.60561 0.86369 0.91629 0.88127 0.04462 0.19429 0.12151 1.17423 0.81414 0.72101 0.69163 0.86741 0.93230 0.88800 0.07243 0.27356 0.14499 1.17429 0.81427 0.72474 0.60117 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-4.9005 -1.0576 -20.9284 15.7089 5.2195 -0.3213 -4.9005 -1.0576 128.6454 0.0189 1.1995 -31.2897 2.1722 34.6457 -10.0288 -0.8191 2.5801 2.0411 -6866.6662 -328.2730 -303.7007 -6.3013 -217.9253 12.1864 -0.6657 3.6801 3.4537 -953.1113 -1021.8947 -111.4661 -5.8798 10.8173 1.4456 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 0 158.13509999999997 AuxInfo=1/0/N:7,5,3,2,4,8,9,10,11,13,6,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.1/rA:28N1CCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.705388 0.000000 9.233092 1.544489 0.000000 7.009715 1.556398 2.580088 0.000000 10.112110 2.578508 1.545789 3.966287 0.000000 5.491724 2.555897 3.931634 1.518612 5.134233 0.000000 11.607380 3.956913 2.574565 5.154570 1.544069 6.472076 0.000000 4.915723 3.423284 4.790284 2.558639 5.902860 1.420185 7.258267 0.000000 4.915312 3.378118 4.747495 2.555491 5.837109 1.420505 7.196662 2.437202 0.000000 3.571797 4.646479 6.096267 3.857510 7.114941 2.465006 8.532714 1.408143 2.822414 0.000000 3.572012 4.613110 6.062387 3.855373 7.060076 2.465391 8.479902 2.823184 1.407729 2.456059 0.000000 2.635990 5.145269 6.649338 4.373800 7.634220 2.855737 9.089670 2.450827 2.450287 1.422492 1.422744 0.000000 1.196439 6.536013 8.056252 5.813305 8.976419 4.295285 10.457531 3.768292 3.767948 2.482511 2.482911 1.439551 0.000000 7.510316 1.108719 2.184985 2.187284 2.820385 2.789046 4.258663 3.206828 3.771046 4.365340 4.798450 5.052289 6.377174 0.000000 7.492411 1.108826 2.183419 2.186785 2.809901 2.779260 4.249278 3.810789 3.133051 4.824131 4.304776 5.035815 6.359776 1.774515 0.000000 9.593828 2.181608 1.110307 2.811196 2.180687 4.226207 2.802357 4.870477 5.266431 6.248969 6.564524 6.992997 8.410671 2.538576 3.098955 0.000000 9.574966 2.180909 1.110410 2.801561 2.179815 4.212405 2.799772 5.281653 4.823108 6.572194 6.206682 6.975517 8.392355 3.099535 2.542302 1.776040 0.000000 7.477341 2.179632 2.800505 1.107472 4.245561 2.165872 5.265046 2.701831 3.422341 4.091982 4.603255 4.878602 6.293917 2.529097 3.092937 2.574802 3.120259 0.000000 7.474977 2.177219 2.788260 1.107649 4.229700 2.165394 5.245433 3.409844 2.715099 4.592996 4.099552 4.876581 6.291715 3.091603 2.532308 3.117910 2.550939 1.779537 0.000000 9.971785 2.805936 2.179070 4.258499 1.109018 5.260468 2.182257 5.787695 6.078363 6.942561 7.188596 7.579096 8.868853 2.592337 3.129687 2.534933 3.094092 4.441511 4.769656 0.000000 9.951263 2.803732 2.178634 4.250326 1.109142 5.247247 2.181518 6.135264 5.696692 7.232331 6.861359 7.560632 8.849120 3.141662 2.578391 3.094405 2.533866 4.776532 4.418570 1.774282 0.000000 11.910334 4.277363 2.838403 5.304578 2.198293 6.680006 1.106480 7.623765 7.279225 8.910107 8.614737 9.361755 10.748459 4.819538 4.472376 3.160363 2.609773 5.477999 5.160658 3.108604 2.549785 0.000000 12.273162 4.775494 3.537617 6.095711 2.203229 7.328433 1.105392 8.074211 8.000293 9.293092 9.228418 9.826320 11.152053 4.949072 4.934477 3.820148 3.814342 6.256535 6.234149 2.531472 2.525797 1.786897 0.000000 11.932276 4.284301 2.845721 5.319013 2.199047 6.697216 1.106358 7.351539 7.589641 8.680760 8.884750 9.382174 10.769786 4.482576 4.817190 2.620818 3.167880 5.195608 5.474797 2.546966 3.108463 1.785981 1.786740 0.000000 5.733053 3.512864 4.682899 2.762509 5.777726 2.178391 7.041965 1.096425 3.432588 2.167884 3.919595 3.441298 4.647764 3.109945 4.160091 4.531711 5.302019 2.492828 3.732194 5.550079 6.192501 7.499649 7.862870 6.981779 0.000000 5.733089 3.433532 4.603915 2.756437 5.656988 2.178259 6.927827 3.432304 1.096497 3.918896 2.167629 3.441034 4.647855 4.084282 2.986951 5.260910 4.455424 3.750602 2.518743 6.077999 5.394478 6.862190 7.726622 7.421024 4.340823 0.000000 3.547606 5.465441 6.869173 4.736552 7.836294 3.457138 9.237892 2.179273 3.917125 1.094727 3.446488 2.180492 2.703345 5.027064 5.728949 6.913064 7.434136 4.797520 5.543341 7.545574 8.023027 9.695632 9.971242 9.307336 2.502754 5.013596 0.000000 3.548113 5.415262 6.815935 4.733383 7.748108 3.457548 9.151513 3.917864 2.179085 3.446506 1.094698 2.180833 2.704103 5.683328 4.942531 7.412765 6.855405 5.557471 4.809657 7.943221 7.423992 9.210977 9.864508 9.642198 5.014263 2.502775 4.348407 0.000000 2.9259915 0.2360642 0.2332132 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= 154 154 154 154 154 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 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 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= 5886 NPrTT= 29721 LenC2= 5230 LenP2D= 17580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.73D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -520.029997492535 -520.092166699917 -0.062169207381 -520.215242206475 -0.123075506558 -519.613851324547 0.601390881928 -520.214697202177 -0.600845877629 -520.288753549354 -0.074056347177 -520.289010535387 -0.000256986033 -520.289140575648 -0.000130040261 -520.289155645827 -0.000015070179 -520.289089958365 0.000065687463 -520.289089979152 -0.000000020788 -520.289090048542 -0.000000069389 -520.289090138048 -0.000000089506 -520.289090146562 -0.000000008514 -520.289090146798 -0.000000000236 -520.289090146835 -0.000000000036 -520.289090146835 0.000000000000 -520.289090147 17 5.179772071653e+02 -2.581431962211e+03 8.558895515052e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13083355e+00 4.22770092e-02 4.99649063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 1 1 -0.085018051 -0.002217181 -0.025215583 0.002987216 0.000130351 0.001405192 -0.000278245 -0.000496551 -0.004742098 0.000371913 0.000685821 0.007207120 0.000550068 -0.000015318 -0.000674019 0.008084596 0.000922560 0.009404894 0.005217482 -0.000371733 -0.003741609 0.000874901 0.004352808 -0.001009018 0.000902347 -0.004384940 -0.000150339 -0.002262300 0.010174775 -0.002548564 -0.002363723 -0.010560181 -0.000459784 -0.011040430 -0.000302479 -0.003296370 0.077176962 0.002030002 0.023079146 0.000059709 0.001063106 0.000386308 0.000102785 -0.000973850 0.000554220 -0.000155375 0.002141571 -0.000057572 -0.000130832 -0.002109370 0.000342291 0.000157274 0.000566092 -0.002923921 0.000175922 -0.001122516 -0.002806855 -0.000803133 0.001063677 0.000336233 -0.000765686 -0.001007248 0.000495002 0.000578324 -0.005257083 0.004296367 0.004620793 -0.000514835 -0.004815333 0.000673790 0.005979810 0.003098840 0.002320721 0.003533143 0.001069772 0.002348319 -0.003228111 0.001758341 -0.002191667 0.001742256 -0.000684620 -0.002193679 -0.001824578 -0.000308042 0.085018051 0.013485530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.295422319506 -520.295577681176 -0.000155361670 -520.295578008182 -0.000000327006 -520.295583172922 -0.000005164740 -520.295581861205 0.000001311717 -520.295583428644 -0.000001567439 -520.295583428882 -0.000000000239 -520.295583467109 -0.000000038226 -520.295583468985 -0.000000001877 -520.295583468996 -0.000000000010 -520.295583468997 -0.000000000001 -520.295583469 11 5.173977058364e+02 -2.563574808445e+03 8.472996142872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.014843 -9.954642 -9.948007 -9.936110 -9.932211 -9.932193 -9.924149 -9.924073 -9.911517 -9.903393 -9.897130 -9.895960 -9.885436 -0.837074 -0.802359 -0.744456 -0.717929 -0.697586 -0.678597 -0.627104 -0.575589 -0.571149 -0.538925 -0.522009 -0.509676 -0.446062 -0.436021 -0.422831 -0.406318 -0.395236 -0.384475 -0.383046 -0.374316 -0.357229 -0.342185 -0.338252 -0.325168 -0.322507 -0.304677 -0.300154 -0.298413 -0.293324 -0.292478 -0.283687 -0.283504 -0.248056 -0.231387 -0.081196 -0.058102 -0.013194 0.024593 0.070525 0.076542 0.079998 0.093775 0.095907 0.102150 0.118043 0.127312 0.133005 0.139993 0.142900 0.152187 0.152502 0.166707 0.169073 0.171767 0.172883 0.183090 0.193236 0.197482 0.212975 0.219861 0.225932 0.234614 0.246104 0.255188 0.262186 0.267448 0.274159 0.280493 0.286748 0.297070 0.313923 0.317196 0.320630 0.325443 0.332602 0.335661 0.350381 0.353418 0.369993 0.376673 0.385980 0.395345 0.397282 0.408644 0.410494 0.413213 0.427599 0.441334 0.449903 0.457817 0.474752 0.487310 0.508439 0.510982 0.521920 0.582223 0.589555 0.592959 0.624319 0.644274 0.653348 0.678206 0.684598 0.699080 0.763167 0.766675 0.844710 0.847668 0.875562 0.908345 0.928525 0.945366 0.971588 0.981003 0.997894 1.005576 1.032990 1.034598 1.048345 1.074005 1.078179 1.083306 1.123096 1.139374 1.160518 1.161865 1.178357 1.221516 1.224204 1.324591 1.356362 1.364994 1.424875 1.489468 22.297557 22.482676 22.519461 22.552252 22.576483 22.602395 22.642391 22.655540 22.669783 22.670363 22.701596 22.762539 31.484043 22.048162 15.955517 15.947733 15.955599 15.953817 15.955690 15.954314 15.954759 15.956709 15.958178 15.958372 15.958850 15.957729 2.165014 1.555029 1.437983 1.460412 1.610829 1.459200 1.467185 1.564510 1.427745 1.437290 1.197537 1.245258 1.117677 1.334850 0.987992 1.278891 1.172831 1.040038 1.124035 1.065753 1.068167 1.119037 1.421471 1.196544 1.270854 1.308166 1.891758 1.111992 1.487048 1.205233 1.421638 1.025794 1.142303 1.363362 1.552373 1.381287 1.871563 1.758271 1.232094 0.992772 1.013997 1.205291 1.355883 1.217452 1.138036 1.273847 1.081943 1.254396 0.975365 1.269732 1.312289 1.125712 1.256209 1.210459 0.872496 1.081105 0.977794 1.385717 1.164425 1.740821 1.490076 1.357073 1.574709 1.339328 1.173714 1.185461 1.137035 1.121210 1.386838 1.140011 1.382194 1.927748 1.471565 1.632660 1.493921 1.696032 1.839165 1.300445 1.795870 1.860583 1.763434 1.647591 1.601186 1.756894 1.967247 2.205097 2.251552 1.778135 2.130795 1.717127 1.537659 2.527409 2.103283 2.000675 2.011516 2.276600 2.271607 2.932717 2.134869 1.855099 2.249453 2.199572 1.794566 1.731019 2.302834 2.312248 3.668481 3.123546 2.901249 3.059952 3.198427 3.100030 3.131829 2.943902 3.080993 2.621499 3.000242 3.033481 3.022689 2.597019 2.611747 2.941840 2.532692 2.574583 2.731224 2.593059 2.540873 2.792068 2.602053 3.332791 2.748045 3.247440 2.820209 2.874598 57.410706 57.417772 57.413666 57.407664 57.412018 57.406837 57.393867 57.385779 57.385887 57.373953 57.397858 57.381236 80.059638 5.173977058364D+02 PT1114.700S Mon Mar 5 19:20:41 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.16044 0.82963 0.95263 0.76473 1.04418 0.80951 0.84939 0.16610 0.22058 0.22784 1.17433 0.81421 0.72645 0.61852 0.85650 0.92179 0.86736 0.06035 0.21837 0.11955 1.17431 0.81425 0.72520 0.61150 0.85684 0.91491 0.87919 0.04437 0.18847 0.12460 1.17426 0.81415 0.72093 0.69649 0.85685 0.93415 0.88522 0.07151 0.26635 0.14800 1.17431 0.81428 0.72439 0.60907 0.85510 0.91785 0.87671 0.04655 0.19816 0.14239 1.17445 0.81393 0.76076 0.40243 0.90074 0.91396 0.74670 -0.13112 -0.25909 0.16101 1.17426 0.81437 0.72501 0.68477 0.86969 0.91681 0.91308 0.14235 0.23080 0.22146 1.17439 0.81403 0.75193 0.55461 0.90672 0.93213 0.77573 0.09449 0.16411 0.23178 1.17438 0.81403 0.75185 0.55381 0.90753 0.92994 0.77757 0.09583 0.15001 0.23833 1.17441 0.81400 0.75453 0.56642 0.91276 0.92588 0.76321 0.11399 0.12057 0.22404 1.17441 0.81400 0.75439 0.56750 0.91172 0.92910 0.76126 0.10929 0.13292 0.21714 1.17430 0.81410 0.75424 0.39762 0.86132 0.93573 0.83122 -0.07121 -0.27438 0.18962 1.17460 0.81364 0.78760 0.33371 0.94137 0.78393 0.80218 0.14472 0.26922 0.20726 0.51340 0.27697 0.51354 0.27781 0.51326 0.29685 0.51323 0.29828 0.51266 0.27620 0.51230 0.27729 0.51395 0.28791 0.51392 0.28862 0.51080 0.27903 0.51111 0.27042 0.51084 0.27865 0.51501 0.24336 0.51499 0.24362 0.51355 0.23210 0.51356 0.23205 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.025024 -0.377428 -0.333644 -0.567920 -0.358817 0.516226 -0.692597 -0.399909 -0.393283 -0.369817 -0.371733 0.387439 -0.258227 0.209631 0.208651 0.189895 0.188494 0.211136 0.210406 0.198138 0.197457 0.210178 0.218475 0.210514 0.241634 0.241387 0.254352 0.254387 0.00000 2.16612677e+00 6.18575013e-02 5.15643609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5057 0.1572 1.3106 5.6618 -108.2114 -70.9787 -82.0409 -0.6892 -5.1742 -0.9052 -21.1344 16.0983 5.0361 -0.6892 -5.1742 -0.9052 143.6940 0.5414 1.1421 -29.8269 4.2542 35.2459 -7.5236 -0.7135 2.9792 1.9588 -7112.8645 -333.4674 -310.4813 -16.8634 -237.8505 13.2516 -4.8556 2.6377 -3.0751 -985.6091 -1061.4312 -113.7448 -8.9503 10.7536 1.4290 0 -520.2955835 7.593E-9 4.241E-5 -15.7129117,11.9687049,3.7442068,-0.5124205,-3.8468792,-0.6730287 C01 [X(C12H15N1)] 2.1661268 0.0618575 0.5156436 @ -0.000201688 -0.000001863 -0.000056075 -0.000076125 0.000002947 0.000082419 0.000000619 0.000005470 0.000025468 0.000137993 -0.000007819 -0.000084839 0.000020440 0.000009755 -0.000013304 -0.000055458 -0.000004270 0.000012970 -0.000003559 -0.000001914 -0.000016796 -0.000023880 -0.000038953 -0.000000791 -0.000017265 0.000034845 -0.000018059 0.000020634 0.000006193 -0.000003887 0.000018349 -0.000019661 -0.000005955 -0.000003191 0.000015319 0.000030574 0.000226854 -0.000022379 0.000049608 0.000005709 0.000001218 -0.000010004 0.000005980 0.000001996 -0.000011709 0.000002246 -0.000003586 0.000003563 0.000004649 0.000006739 -0.000003725 -0.000025283 0.000003440 -0.000005235 -0.000023188 -0.000009357 0.000000114 -0.000004084 0.000006475 0.000007462 -0.000003241 0.000005714 0.000004038 0.000000049 0.000011781 -0.000002496 -0.000001781 0.000012856 0.000004628 -0.000002375 0.000000352 0.000007967 -0.000003899 0.000000228 0.000006701 -0.000002045 -0.000006916 -0.000000181 -0.000000218 -0.000011188 0.000004324 0.000003760 0.000002578 -0.000006780 158.13509999999997 AuxInfo=1/0/N:7,5,3,2,4,8,9,10,11,13,6,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.1/rA:28N1CCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000264951 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:7,5,3,2,4,8,9,10,11,13,6,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.1/rA:28N1CCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32012.inp" -scrdir="/scratch/" chk=000264951-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 000264951 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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| 0.000229 0.000045 0.026351 0.009848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.074570e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.5819111930 160 372 160 47 47 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 0 158.13509999999997 AuxInfo=1/0/N:7,5,3,2,4,8,9,10,11,13,6,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.1/rA:28N1CCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.705387 0.000000 9.233092 1.544489 0.000000 7.009715 1.556398 2.580088 0.000000 10.112110 2.578509 1.545789 3.966286 0.000000 5.491723 2.555898 3.931635 1.518613 5.134233 0.000000 11.607380 3.956914 2.574565 5.154570 1.544069 6.472076 0.000000 4.915722 3.423284 4.790284 2.558639 5.902860 1.420185 7.258267 0.000000 4.915312 3.378117 4.747495 2.555491 5.837109 1.420506 7.196662 2.437202 0.000000 3.571797 4.646478 6.096266 3.857509 7.114941 2.465005 8.532713 1.408142 2.822414 0.000000 3.572011 4.613110 6.062388 3.855374 7.060076 2.465391 8.479902 2.823184 1.407729 2.456059 0.000000 2.635989 5.145269 6.649339 4.373800 7.634221 2.855737 9.089670 2.450826 2.450287 1.422492 1.422745 0.000000 1.196438 6.536013 8.056253 5.813305 8.976419 4.295285 10.457531 3.768292 3.767949 2.482512 2.482911 1.439551 0.000000 7.510316 1.108720 2.184985 2.187284 2.820385 2.789047 4.258663 3.206828 3.771045 4.365340 4.798449 5.052289 6.377174 0.000000 7.492410 1.108826 2.183419 2.186785 2.809901 2.779261 4.249278 3.810790 3.133051 4.824131 4.304777 5.035816 6.359776 1.774515 0.000000 9.593828 2.181609 1.110307 2.811195 2.180687 4.226207 2.802357 4.870477 5.266431 6.248969 6.564524 6.992997 8.410671 2.538577 3.098955 0.000000 9.574965 2.180910 1.110411 2.801561 2.179816 4.212405 2.799772 5.281652 4.823107 6.572193 6.206681 6.975516 8.392355 3.099535 2.542302 1.776040 0.000000 7.477340 2.179632 2.800506 1.107472 4.245561 2.165871 5.265047 2.701831 3.422340 4.091981 4.603255 4.878601 6.293916 2.529097 3.092937 2.574802 3.120259 0.000000 7.474976 2.177220 2.788261 1.107650 4.229701 2.165394 5.245434 3.409844 2.715099 4.592996 4.099552 4.876581 6.291715 3.091604 2.532308 3.117911 2.550939 1.779537 0.000000 9.971785 2.805937 2.179070 4.258499 1.109019 5.260469 2.182257 5.787696 6.078363 6.942561 7.188597 7.579096 8.868854 2.592337 3.129688 2.534934 3.094093 4.441512 4.769658 0.000000 9.951263 2.803733 2.178633 4.250326 1.109142 5.247248 2.181518 6.135264 5.696692 7.232331 6.861360 7.560632 8.849120 3.141662 2.578392 3.094406 2.533867 4.776533 4.418571 1.774282 0.000000 11.910333 4.277363 2.838402 5.304578 2.198292 6.680007 1.106480 7.623765 7.279225 8.910107 8.614737 9.361755 10.748460 4.819538 4.472376 3.160363 2.609773 5.477999 5.160658 3.108604 2.549785 0.000000 12.273161 4.775495 3.537617 6.095711 2.203229 7.328434 1.105392 8.074211 8.000293 9.293092 9.228418 9.826320 11.152054 4.949073 4.934477 3.820149 3.814343 6.256536 6.234150 2.531472 2.525797 1.786897 0.000000 11.932276 4.284301 2.845720 5.319012 2.199047 6.697216 1.106358 7.351539 7.589640 8.680759 8.884750 9.382174 10.769786 4.482576 4.817190 2.620817 3.167880 5.195608 5.474797 2.546965 3.108463 1.785981 1.786740 0.000000 5.733053 3.512865 4.682900 2.762509 5.777727 2.178391 7.041966 1.096426 3.432589 2.167883 3.919596 3.441297 4.647763 3.109945 4.160092 4.531711 5.302020 2.492828 3.732194 5.550080 6.192502 7.499649 7.862871 6.981779 0.000000 5.733088 3.433531 4.603915 2.756437 5.656988 2.178259 6.927826 3.432304 1.096496 3.918896 2.167629 3.441035 4.647856 4.084281 2.986950 5.260909 4.455423 3.750601 2.518743 6.077999 5.394478 6.862189 7.726621 7.421024 4.340823 0.000000 3.547605 5.465441 6.869174 4.736553 7.836295 3.457137 9.237892 2.179273 3.917125 1.094727 3.446488 2.180491 2.703344 5.027064 5.728949 6.913065 7.434136 4.797520 5.543341 7.545575 8.023028 9.695632 9.971243 9.307337 2.502754 5.013596 0.000000 3.548113 5.415261 6.815935 4.733384 7.748108 3.457548 9.151513 3.917865 2.179085 3.446506 1.094698 2.180834 2.704104 5.683328 4.942531 7.412765 6.855404 5.557470 4.809657 7.943221 7.423992 9.210977 9.864508 9.642198 5.014264 2.502775 4.348407 0.000000 C12H15N 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 0 158.13509999999997 AuxInfo=1/0/N:7,5,3,2,4,8,9,10,11,13,6,12,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.1/rA:28N1CCCCC3CC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s6;s8;s9;s10s11;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9259918 0.2360642 0.2332132 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= 5886 NPrTT= 29721 LenC2= 5230 LenP2D= 17580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.73D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -520.052744989964 -520.103842670315 -0.051097680351 -520.200165796539 -0.096323126223 -519.760189906980 0.439975889559 -520.253303261945 -0.493113354965 -520.295193542717 -0.041890280772 -520.295426187144 -0.000232644427 -520.295517203360 -0.000091016216 -520.295533650179 -0.000016446820 -520.295581202203 -0.000047552024 -520.295581245580 -0.000000043377 -520.295581306691 -0.000000061111 -520.295581336549 -0.000000029858 -520.295581360392 -0.000000023843 -520.295581361421 -0.000000001029 -520.295581361486 -0.000000000065 -520.295581361488 -0.000000000002 -520.295581361 17 5.173976980276e+02 -2.563574774940e+03 8.472995843582e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048481. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.10D-15 1.15D-09 XBig12= 3.78D+02 1.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.10D-15 1.15D-09 XBig12= 2.35D+02 5.33D+00. 84 vectors produced by pass 2 Test12= 6.10D-15 1.15D-09 XBig12= 1.07D+00 1.42D-01. 84 vectors produced by pass 3 Test12= 6.10D-15 1.15D-09 XBig12= 3.62D-04 2.45D-03. 44 vectors produced by pass 4 Test12= 6.10D-15 1.15D-09 XBig12= 1.33D-07 6.76D-05. 5 vectors produced by pass 5 Test12= 6.10D-15 1.15D-09 XBig12= 1.47D-11 3.86D-07. 1 vectors produced by pass 6 Test12= 6.10D-15 1.15D-09 XBig12= 4.22D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.684 2.853 116.258 21.678 -2.596 87.120 346.860 8.276 231.891 62.030 -8.447 144.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT997.100S Mon Mar 5 19:25:10 2018 -14.01484 -9.95464 -9.94801 -9.93611 -9.93221 -9.93219 -9.92415 -9.92407 -9.91152 -9.90339 -9.89713 -9.89596 -9.88544 -0.83707 -0.80236 -0.74446 -0.71793 -0.69759 -0.67860 -0.62710 -0.57559 -0.57115 -0.53893 -0.52201 -0.50968 -0.44606 -0.43602 -0.42283 -0.40632 -0.39524 -0.38448 -0.38305 -0.37432 -0.35723 -0.34219 -0.33825 -0.32517 -0.32251 -0.30468 -0.30015 -0.29841 -0.29332 -0.29248 -0.28369 -0.28350 -0.24806 -0.23139 -0.08120 -0.05810 -0.01319 0.02459 0.07052 0.07654 0.08000 0.09377 0.09591 0.10215 0.11804 0.12731 0.13300 0.13999 0.14290 0.15219 0.15250 0.16671 0.16907 0.17177 0.17288 0.18309 0.19323 0.19748 0.21297 0.21986 0.22593 0.23461 0.24610 0.25518 0.26218 0.26745 0.27416 0.28049 0.28674 0.29707 0.31392 0.31720 0.32063 0.32544 0.33260 0.33566 0.35038 0.35342 0.36999 0.37668 0.38598 0.39534 0.39728 0.40864 0.41050 0.41322 0.42760 0.44133 0.44990 0.45781 0.47476 0.48731 0.50844 0.51098 0.52192 0.58222 0.58955 0.59296 0.62432 0.64427 0.65335 0.67821 0.68461 0.69908 0.76318 0.76668 0.84472 0.84767 0.87556 0.90835 0.92852 0.94536 0.97159 0.98100 0.99789 1.00558 1.03299 1.03460 1.04834 1.07400 1.07818 1.08331 1.12309 1.13937 1.16051 1.16186 1.17836 1.22152 1.22420 1.32459 1.35636 1.36500 1.42488 1.48947 22.29756 22.48268 22.51946 22.55225 22.57648 22.60239 22.64239 22.65554 22.66978 22.67036 22.70160 22.76254 31.48404 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.025024 -0.377442 -0.333646 -0.567929 -0.358820 0.516280 -0.692598 -0.399914 -0.393298 -0.369826 -0.371722 0.387423 -0.258222 0.209631 0.208654 0.189897 0.188496 0.211134 0.210403 0.198140 0.197459 0.210179 0.218474 0.210515 0.241630 0.241387 0.254355 0.254384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.025024 0.040843 0.044747 -0.146392 0.036779 0.516280 -0.053430 -0.158284 -0.151911 -0.115471 -0.117338 0.387423 -0.258222 0.00000 2.16365889e+00 8.72634969e-02 5.22552666e-01 2.08683646e+02 2.85290950e+00 1.16257969e+02 2.16777942e+01 -2.59606760e+00 8.71202286e+01 -10.8928 -0.0006 -0.0002 0.0006 1.0184 6.7545 23.9412 39.2754 47.9998 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 23.5423 39.2053 47.9870 91.4981 109.5870 126.2825 150.6314 169.1839 235.1777 254.3506 326.1256 334.4643 400.8510 401.9464 441.7232 503.3493 545.1336 573.8270 643.0157 701.1342 726.7754 748.9788 754.8273 814.7347 836.6619 855.2465 855.5990 898.3246 953.1449 970.6448 984.0945 998.4700 1013.3448 1042.8540 1070.2400 1075.1647 1109.6050 1129.9407 1188.8412 1196.6021 1205.0027 1220.1346 1239.0269 1253.5040 1283.2092 1288.7060 1298.9575 1312.9605 1333.9586 1351.1106 1369.1859 1391.2151 1412.3021 1464.7095 1466.3294 1474.8052 1478.5668 1483.8100 1489.6354 1498.9964 1565.7624 1618.2263 2176.6627 2953.5295 2966.5261 2971.9429 2973.1614 2982.4673 2992.4909 3013.9843 3029.0613 3050.3677 3069.5867 3073.0441 3128.8893 3130.9638 3159.6194 3163.8316 3.6902 5.6348 1.8168 2.3079 4.8441 1.9327 5.4764 4.1536 1.1069 5.8386 3.4170 2.5325 2.8687 3.5047 5.3177 5.2599 7.4844 2.9006 7.0381 4.4233 1.0680 3.7806 1.1411 4.3307 1.2248 1.2841 1.6564 1.8828 1.2255 1.4472 1.3767 3.3873 2.9889 3.2840 1.3493 2.3878 2.2868 1.2956 1.5112 1.5920 2.1807 2.1466 1.3883 1.2912 1.0847 1.1179 1.3933 1.3027 1.4187 1.6147 4.1698 1.2143 3.2385 1.0721 1.0812 1.0753 1.0424 1.0826 1.0937 2.5618 6.6251 6.2698 12.6313 1.0589 1.0592 1.0566 1.0386 1.0591 1.0982 1.1012 1.1036 1.1047 1.1008 1.0993 1.0889 1.0890 1.0958 1.0972 0.0012 0.0051 0.0025 0.0114 0.0343 0.0182 0.0732 0.0700 0.0361 0.2225 0.2141 0.1669 0.2716 0.3336 0.6113 0.7852 1.3104 0.5627 1.7145 1.2812 0.3324 1.2496 0.3830 1.6937 0.5052 0.5534 0.7144 0.8952 0.6560 0.8034 0.7855 1.9896 1.8084 2.1043 0.9106 1.6263 1.6589 0.9746 1.2584 1.3430 1.8656 1.8829 1.2557 1.1953 1.0524 1.0939 1.3851 1.3231 1.4874 1.7367 4.6057 1.3847 3.8058 1.3551 1.3696 1.3780 1.3426 1.4043 1.4299 3.3915 9.5696 9.6735 35.2599 5.4424 5.4918 5.4984 5.4095 5.5508 5.7944 5.8936 5.9658 6.0562 6.1108 6.1165 6.2807 6.2897 6.4456 6.4709 0.4221 1.1787 0.2055 0.1149 1.0801 0.3742 2.6543 0.7957 0.0002 0.8145 0.3060 0.1304 0.0137 0.5314 2.5489 0.6728 0.1804 25.3496 0.0013 0.9979 9.6190 0.7511 0.2045 5.2119 0.9747 6.7595 55.2328 1.5701 1.0019 1.5274 0.0316 1.1176 5.6174 1.5535 0.8957 0.4348 26.9081 8.6558 5.8511 0.0058 0.2843 0.1581 7.7226 0.0784 0.2581 0.8752 2.5322 0.0785 1.3283 1.0932 0.0085 10.2881 6.0584 0.0975 0.2512 2.1643 12.7119 0.5893 24.0324 25.8040 0.0027 36.3480 52.9579 11.5361 11.7641 46.3717 31.1838 81.4439 1.1686 1.8729 12.1652 59.6372 91.8344 50.9127 7.8638 14.5653 14.3389 0.0850 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 1 1 1 -0.02 -0.12 0.05 0.01 0.03 -0.02 0.00 0.02 0.00 0.00 0.15 -0.05 0.02 -0.12 0.03 0.00 0.10 -0.04 0.01 -0.14 0.05 -0.10 0.09 0.12 0.09 0.06 -0.18 -0.10 0.03 0.14 0.09 0.00 -0.16 -0.01 -0.01 0.00 -0.01 -0.07 0.03 0.04 -0.04 -0.09 -0.01 -0.01 0.06 0.03 0.07 -0.10 -0.03 0.09 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