Gaussian 09 GINC-KIMIK2031 CBGUSER 000289700 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,6,13,11,12,4,8,9,5,7,10,3,2,1/E:(5,6)(8,9)/CRV:1.2,2.2,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:28OO1NCCCC3C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s1s4;s4;s3;s7;s7;s1s2s3;s8;s9;s11s12;s6;s14;s4;s4;s5;s5;s6;s6;s3;s8;s9;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11047.inp" -scrdir="/scratch/" chk=000289700.chk nprocshared=4 mem=7GB #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 000289700 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 5 10 10 7 10 22 5 6 16 17 18 19 14 20 21 8 9 11 23 12 24 13 25 13 26 27 15 28 1.4708 1.3873 1.2115 1.4327 1.3969 1.0247 1.5236 1.537 1.11 1.1101 1.1035 1.1035 1.442 1.1159 1.1159 1.41 1.4048 1.3955 1.0866 1.3957 1.0948 1.3988 1.09 1.3987 1.0905 1.0874 1.2049 1.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 10 5 5 5 6 6 16 1 1 1 4 4 18 4 4 4 14 14 20 3 3 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 10 22 22 6 16 17 16 17 17 4 18 19 18 19 19 14 20 21 20 21 21 8 9 9 11 23 23 12 24 24 2 3 3 13 25 25 13 26 26 12 27 27 115.1021 124.6976 117.6881 117.6143 110.6531 110.0173 109.9976 110.4809 110.4858 105.0696 102.7746 107.8836 107.888 113.8621 113.8604 110.0001 111.2098 110.2161 110.2077 109.6876 109.6905 105.6813 117.0665 122.148 120.7855 119.0407 121.0587 119.9006 119.0501 120.7048 120.2451 123.2766 106.9134 129.8101 120.6271 119.4854 119.8876 120.73 119.3485 119.9215 119.7667 120.1046 120.1287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 6 14 6 14 14 15 14 15 15 28 15 28 17 23 17 23 -1 -1 -2 -2 180.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1233 180.1106 179.9886 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 10 10 10 5 5 10 10 22 22 7 7 22 22 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 3 3 9 9 3 3 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 10 10 7 7 7 7 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 18 19 2 3 8 9 8 9 1 2 1 2 1 18 19 1 18 19 1 18 19 14 20 21 14 20 21 14 20 21 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 -179.9871 59.4141 -59.3882 0.0154 179.9757 179.9928 -0.0082 -0.0031 179.996 -179.9745 -0.0177 0.0213 179.9781 -179.6314 -63.2336 63.9663 58.0051 174.4029 -58.3972 -57.275 59.1228 -173.6774 179.9069 58.0365 -58.2248 -58.0009 -179.8713 63.8674 57.8362 -64.0341 179.7045 179.9989 -0.001 -0.0001 -180.0 -179.9989 0.0009 0.0 179.9998 0.0 -179.9999 179.9999 0.0 0.0001 179.9998 -179.9997 0.0 0.0001 180.0 -180.0 -0.0001 -0.0001 180.0 -179.9998 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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= 6786 NPrTT= 34807 LenC2= 5747 LenP2D= 18955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.38D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00449 0.00753 0.01259 0.01336 0.01492 0.01733 0.01775 0.01859 0.02004 0.02053 0.02083 0.02105 0.02109 0.02118 0.02127 0.02130 0.03170 0.03736 0.03748 0.04706 0.05239 0.05362 0.05534 0.05913 0.06445 0.07875 0.08343 0.10992 0.11942 0.13481 0.14888 0.15771 0.16000 0.16000 0.16001 0.16008 0.16015 0.16059 0.20417 0.21794 0.22002 0.22256 0.22788 0.22863 0.23184 0.24449 0.24683 0.26895 0.28085 0.30306 0.31901 0.31989 0.32427 0.32589 0.32629 0.33297 0.33330 0.34595 0.34757 0.34812 0.35129 0.35216 0.37440 0.39312 0.40840 0.41508 0.42161 0.43162 0.43703 0.44258 0.45371 0.45671 0.46490 0.48654 0.52412 0.85693 1.01968 RFO step: Lambda=-7.46187985D-08. 1 2 0.00071837 0.00000051 0.00000029 0.00000010 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 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 2.80522 2.66924 2.37323 2.68886 2.61517 1.93215 2.89076 2.93918 2.08733 2.08734 2.09077 2.09077 2.78445 2.09493 2.09493 2.68512 2.68350 2.66316 2.07420 2.66754 2.06345 2.67315 2.07038 2.67155 2.07079 2.06922 2.33054 2.03054 2.00696 2.23162 2.04790 2.00367 1.93135 1.91584 1.91579 1.91352 1.91352 1.87290 1.86109 1.90006 1.90004 1.95726 1.95727 1.88680 1.96759 1.91218 1.91218 1.90543 1.90539 1.85782 2.04673 2.14481 2.09165 2.09771 2.09284 2.09264 2.08030 2.08852 2.11437 2.16495 1.87880 2.23944 2.10008 2.08491 2.09819 2.11643 2.07496 2.09180 2.08020 2.10039 2.10259 3.13818 3.14318 3.13996 3.14313 3.14101 1.02596 -1.02713 0.00004 3.14101 3.14138 -0.00027 -0.00027 3.14127 -3.14142 -0.00049 0.00022 3.14116 -3.14137 -1.06319 1.06364 1.02749 3.10567 -1.05068 -1.02708 1.05111 -3.10525 -3.14146 1.01613 -1.01592 -1.02576 3.13183 1.09978 1.02609 -1.09950 -3.13155 3.14152 -0.00008 -0.00002 3.14157 -3.14153 0.00007 0.00001 -3.14158 0.00001 -3.14159 -3.14157 0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00001 0.00006 -0.00003 -0.00003 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00013 0.00001 -0.00012 0.00010 0.00002 0.00003 -0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 0.00000 0.00000 0.00004 -0.00004 -0.00006 0.00003 0.00002 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00008 -0.00011 0.00011 0.00002 -0.00013 0.00009 -0.00006 -0.00008 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00006 -0.00003 0.00001 0.00009 0.00010 -0.00010 -0.00012 0.00002 -0.00001 0.00008 -0.00007 0.00007 -0.00006 -0.00001 0.00002 0.00008 -0.00010 -0.00001 0.00008 -0.00006 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00003 0.00002 0.00001 -0.00008 -0.00018 -0.00010 -0.00044 0.00010 0.00008 0.00013 -0.00038 0.00042 0.00000 0.00002 -0.00003 -0.00002 -0.00047 0.00037 -0.00044 0.00040 0.00019 0.00018 0.00022 0.00016 0.00015 0.00019 0.00021 0.00019 0.00023 0.00010 0.00017 0.00003 0.00009 0.00016 0.00002 0.00014 0.00020 0.00006 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00016 0.00002 0.00015 -0.00006 -0.00003 -0.00006 0.00009 0.00001 0.00001 0.00003 0.00004 -0.00010 0.00000 0.00000 -0.00006 0.00006 0.00007 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00008 0.00000 0.00001 0.00003 0.00000 0.00006 0.00001 -0.00010 0.00008 -0.00015 0.00008 0.00011 -0.00002 -0.00002 0.00001 0.00003 0.00007 0.00008 -0.00008 -0.00010 0.00001 -0.00002 -0.00011 -0.00012 0.00008 0.00017 0.00000 -0.00006 -0.00002 0.00008 -0.00007 0.00007 -0.00001 -0.00003 -0.00010 0.00013 -0.00003 -0.00005 0.00008 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00003 0.00003 -0.00002 -0.00002 0.00034 0.00016 -0.00027 -0.00187 -0.00023 -0.00019 -0.00029 -0.00015 0.00033 0.00005 0.00005 0.00000 0.00000 -0.00029 0.00022 -0.00024 0.00027 -0.00030 -0.00023 -0.00035 -0.00023 -0.00016 -0.00028 -0.00035 -0.00029 -0.00040 -0.00020 -0.00021 -0.00008 -0.00021 -0.00022 -0.00009 -0.00023 -0.00024 -0.00011 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00004 0.00008 -0.00005 0.00013 -0.00008 -0.00005 -0.00006 0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00006 0.00005 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00003 -0.00007 0.00006 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00026 -0.00001 -0.00036 -0.00231 -0.00013 -0.00012 -0.00016 -0.00053 0.00075 0.00005 0.00007 -0.00004 -0.00001 -0.00076 0.00059 -0.00068 0.00067 -0.00011 -0.00006 -0.00014 -0.00007 -0.00001 -0.00009 -0.00014 -0.00009 -0.00017 -0.00010 -0.00004 -0.00005 -0.00012 -0.00006 -0.00007 -0.00009 -0.00003 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.80510 2.66921 2.37327 2.68889 2.61520 1.93214 2.89073 2.93918 2.08735 2.08735 2.09079 2.09079 2.78443 2.09492 2.09493 2.68510 2.68352 2.66318 2.07422 2.66753 2.06344 2.67315 2.07039 2.67158 2.07080 2.06923 2.33058 2.03063 2.00691 2.23174 2.04782 2.00362 1.93130 1.91586 1.91582 1.91350 1.91351 1.87294 1.86108 1.90012 1.90009 1.95722 1.95723 1.88678 1.96757 1.91216 1.91216 1.90541 1.90544 1.85785 2.04665 2.14487 2.09167 2.09771 2.09286 2.09262 2.08028 2.08851 2.11440 2.16490 1.87883 2.23946 2.10007 2.08491 2.09820 2.11643 2.07497 2.09179 2.08021 2.10039 2.10259 3.13844 3.14317 3.13960 3.14082 3.14087 1.02584 -1.02729 -0.00049 -3.14143 3.14143 -0.00020 -0.00030 3.14126 3.14100 0.00010 -0.00046 -3.14136 -3.14148 -1.06325 1.06351 1.02743 3.10566 -1.05077 -1.02722 1.05101 -3.10542 -3.14156 1.01609 -1.01597 -1.02588 3.13176 1.09970 1.02600 -1.09954 -3.13160 3.14155 -0.00005 -0.00001 3.14157 -3.14155 0.00004 0.00001 -3.14158 0.00001 -3.14159 -3.14157 0.00001 0.00000 3.14158 3.14159 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.002886 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630084e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 5 10 10 7 10 22 5 6 16 17 18 19 14 20 21 8 9 11 23 12 24 13 25 13 26 27 15 28 1.4845 1.4125 1.2559 1.4229 1.3839 1.0225 1.5297 1.5553 1.1046 1.1046 1.1064 1.1064 1.4735 1.1086 1.1086 1.4209 1.42 1.4093 1.0976 1.4116 1.0919 1.4146 1.0956 1.4137 1.0958 1.095 1.2333 1.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 5 7 7 10 5 5 5 6 6 16 1 1 1 4 4 18 4 4 4 14 14 20 3 3 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 10 22 22 6 16 17 16 17 17 4 18 19 18 19 19 14 20 21 20 21 21 8 9 9 11 23 23 12 24 24 2 3 3 13 25 25 13 26 26 12 27 27 114.9901 127.8622 117.3359 114.8019 110.6585 109.7697 109.7666 109.6365 109.6369 107.3092 106.6326 108.8653 108.8643 112.1426 112.1432 108.1057 112.7344 109.5596 109.5598 109.1733 109.1708 106.4454 117.2688 122.8886 119.8427 120.1898 119.911 119.8992 119.1922 119.6631 121.1446 124.0422 107.6473 128.3105 120.3257 119.4568 120.2174 121.2626 118.8863 119.8511 119.187 120.3435 120.4696 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 6 14 6 14 15 14 15 28 15 17 23 17 -1 -1 -2 179.8047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0911 179.9065 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 10 10 10 5 5 10 10 22 22 7 7 22 22 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 3 3 9 9 3 3 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 5 10 10 7 7 7 7 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 18 19 2 3 8 9 8 9 1 2 1 2 1 18 19 1 18 19 1 18 19 14 20 21 14 20 21 14 20 21 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 179.9663 58.783 -58.85 0.0023 -180.0332 179.9879 -0.0153 -0.0153 179.9815 180.0097 -0.0278 0.0128 -180.0247 -179.9873 -60.9162 60.9423 58.8709 177.9421 -60.1994 -58.8472 60.2239 -177.9176 -179.9925 58.2199 -58.208 -58.7719 179.4405 63.0126 58.7906 -62.997 -179.4249 179.996 -0.0043 -0.0009 179.9988 -179.9962 0.0037 0.0005 -179.9995 0.0008 -179.9997 -179.9989 0.0006 0.0 179.9993 180.0 -0.0006 -0.0003 179.9995 -179.9997 0.0 -0.0001 180.0001 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,14,6,13,11,12,4,8,9,5,7,10,3,2,1/E:(5,6)(8,9)/CRV:1.2,2.2,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:28OO1NCCCC3C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s1s4;s4;s3;s7;s7;s1s2s3;s8;s9;s11s12;s6;s14;s4;s4;s5;s5;s6;s6;s3;s8;s9;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288328 0.000000 2.236836 2.363487 0.000000 2.339980 4.164374 4.554940 0.000000 1.470820 2.694902 3.600735 1.523552 0.000000 3.737392 5.163001 5.973913 1.536973 2.517011 0.000000 3.622079 2.998311 1.432666 5.958854 4.893813 7.338880 0.000000 4.634767 4.385984 2.424630 6.901580 6.025074 8.363709 1.409963 0.000000 4.321366 2.881135 2.483494 6.616953 5.332636 7.848731 1.404777 2.447227 0.000000 1.387262 1.211478 1.396917 3.641550 2.412266 4.906608 2.506469 3.743394 2.975628 0.000000 5.941951 5.350556 3.705721 8.243521 7.281673 9.679330 2.417743 1.395451 2.806389 4.918835 0.000000 5.703245 4.220181 3.743382 8.009217 6.726242 9.242881 2.413575 2.804147 1.395673 4.369118 2.419856 0.000000 6.395402 5.290929 4.224362 8.735381 7.588547 10.076903 2.792649 2.427489 2.428866 5.176835 1.398785 1.398718 0.000000 4.798244 6.488538 7.001469 2.458748 3.796356 1.442035 8.413462 9.311402 9.060745 6.086597 10.671009 10.455353 11.193397 0.000000 5.814159 7.629953 7.961876 3.510748 4.935936 2.646970 9.389723 10.195484 10.121880 7.148658 11.575365 11.511226 12.181359 1.204940 0.000000 2.554858 4.548581 4.587628 1.110042 2.170534 2.188240 5.996044 6.816328 6.774632 3.874889 8.177028 8.142485 8.767434 2.719417 3.575043 0.000000 2.548278 4.546406 4.579992 1.110121 2.170341 2.188363 5.989053 6.807988 6.769564 3.869699 8.169195 8.137352 8.760978 2.718276 3.573366 1.762195 0.000000 2.092339 2.645906 3.922614 2.213415 1.103511 2.844301 5.090305 6.292433 5.357478 2.662681 7.478449 6.719593 7.668489 4.175855 5.333526 3.118261 2.558664 0.000000 2.092385 2.645421 3.922312 2.213382 1.103495 2.850108 5.089755 6.291837 5.356845 2.662551 7.477741 6.718859 7.667722 4.180784 5.338047 2.554437 3.117674 1.807875 0.000000 4.069796 5.190953 6.246676 2.189261 2.756768 1.115897 7.552292 8.645141 7.944140 5.095024 9.919134 9.321334 10.226762 2.099742 3.199490 3.113892 2.562337 2.627947 3.188133 0.000000 4.074563 5.194466 6.252953 2.189151 2.758148 1.115895 7.558674 8.652248 7.949706 5.100036 9.926251 9.327080 10.233286 2.099777 3.199558 2.560984 3.113924 3.181578 2.636191 1.778645 0.000000 2.313773 3.223308 1.024681 4.411122 3.783898 5.918498 2.113471 2.574019 3.384103 2.080456 3.964835 4.526316 4.763283 6.773201 7.627286 4.300566 4.290942 4.243015 4.242843 6.294958 6.301782 0.000000 4.637633 4.907895 2.645062 6.750954 6.096579 8.265778 2.179382 1.086649 3.435636 4.041976 2.154042 3.890772 3.409552 9.073109 9.862650 6.566065 6.556506 6.463400 6.462889 8.625881 8.633367 2.349916 0.000000 4.060260 2.157602 2.739638 6.218387 4.811314 7.307763 2.177752 3.441714 1.094806 2.675827 3.901190 2.164672 3.420501 8.604105 9.720441 6.483220 6.479710 4.730942 4.730382 7.325436 7.330069 3.752626 4.345657 0.000000 6.785363 6.386183 4.575406 9.034990 8.176115 10.509199 3.406571 2.152397 3.896417 5.866715 1.090032 3.407741 2.159700 11.424190 12.269754 8.904903 8.896415 8.412813 8.412096 10.787997 10.795491 4.652629 2.473666 4.991215 0.000000 6.410214 4.639032 4.629742 8.651486 7.279690 9.784440 3.401540 3.894686 2.151545 5.032631 3.408456 1.090540 2.160423 11.063269 12.161649 8.848233 8.844168 7.182608 7.181857 9.792747 9.797905 5.489658 4.981305 2.481629 4.308690 0.000000 7.479018 6.293341 5.311634 9.818822 8.654329 11.150108 3.880004 3.411070 3.412266 6.245342 2.159797 2.159993 1.087355 12.277256 13.268404 9.849745 9.843420 8.707836 8.707022 11.283309 11.289859 5.831430 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-0.12622 -0.01642 0.52676 -0.49287 -0.00015 -0.02875 -0.00150 -0.07546 0.20058 0.00169 -0.14441 -0.00130 0.13891 -0.08286 0.04520 0.00224 -0.40750 0.26518 -0.00539 0.00323 -0.99907 0.00491 0.69149 -0.00229 -0.78583 1.37691 1.85402 1.09094 -0.01107 0.19594 -0.79416 -1.59053 0.49415 -0.38798 -0.19392 0.02088 0.00296 -0.12192 -0.00549 0.01623 -0.12557 -0.27543 -1.00092 -1.53662 0.53659 0.20443 -0.43020 -0.02790 -0.74700 0.37804 1.16980 -1.49897 0.03470 0.11074 0.00644 -0.01832 -0.03370 0.00134 -0.04827 -0.00104 0.01677 0.05806 -0.07990 -0.04184 -0.35342 -3.10015 1.68641 -0.36224 -0.09042 0.13065 0.07840 -0.02229 -0.12939 -0.04207 0.05007 0.00584 -0.00283 0.11375 0.01321 0.09368 0.00236 -0.10215 0.00370 -0.00382 0.00838 -0.00100 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85935 0.94651 0.88539 0.97720 1.17382 1.29107 0.16214 0.38995 0.47688 1.13243 0.85926 0.97066 0.83411 1.29453 1.05936 1.06853 0.42157 0.20490 0.39450 1.15909 0.83119 0.81816 0.74877 0.96204 0.97656 1.19031 0.14246 0.17187 0.48539 1.17427 0.81421 0.72695 0.61691 0.84069 0.88426 0.94324 0.04512 0.12427 0.21857 1.17442 0.81414 0.74973 0.61927 0.75169 0.85538 0.97868 0.01681 0.08285 0.22449 1.17420 0.81428 0.72489 0.64525 0.86619 0.90050 0.94161 0.08405 0.13694 0.21740 1.17440 0.81409 0.76810 0.29096 0.80442 0.96178 0.80786 -0.10243 -0.20697 0.20034 1.17431 0.81411 0.74788 0.53126 0.92672 0.91983 0.79956 0.12704 0.15362 0.26318 1.17431 0.81409 0.75022 0.54219 0.93973 0.93074 0.77536 0.04728 0.14175 0.23879 1.17442 0.81429 0.79934 0.11799 0.83463 0.87600 0.79791 0.09495 0.09129 0.14607 1.17439 0.81414 0.75740 0.50087 0.92424 0.93904 0.75591 0.01282 0.07750 0.23975 1.17439 0.81409 0.75624 0.52251 0.92595 0.94272 0.74930 -0.01039 0.10560 0.24338 1.17437 0.81417 0.75375 0.51317 0.94281 0.91298 0.77236 0.15521 -0.02666 0.24804 1.17455 0.81387 0.76236 0.23297 0.90442 0.85798 0.79568 0.01518 0.06346 0.15318 1.17447 0.81403 0.73984 0.51670 0.92037 0.87596 0.80375 0.19417 0.22778 0.24769 0.50909 0.25874 0.50899 0.25882 0.51404 0.25647 0.51404 0.25623 0.50399 0.26691 0.50400 0.26688 0.48827 0.18313 0.51983 0.24900 0.50563 0.19365 0.51891 0.25216 0.51834 0.25124 0.51943 0.24856 0.51898 0.19319 0.2941 -1.5435 -0.0041 1.5713 -81.6434 -83.2469 -91.3409 3.5322 -0.0184 0.0089 3.7670 2.1635 -5.9305 3.5322 -0.0184 0.0089 -64.8010 -18.1164 0.1563 -10.7414 -13.5828 0.0672 10.0297 4.2408 0.0450 -0.0483 -7441.0277 -553.5927 -114.0178 -251.3002 0.4495 7.4332 -0.0880 1.3628 -0.1239 -1245.7832 -1465.8198 -120.4774 0.1794 0.3622 9.6142 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,6,13,11,12,4,8,9,5,7,10,3,2,1/E:(5,6)(8,9)/CRV:1.2,2.2,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:28OO1NCCCC3C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s1s4;s4;s3;s7;s7;s1s2s3;s8;s9;s11s12;s6;s14;s4;s4;s5;s5;s6;s6;s3;s8;s9;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357630 0.000000 2.257318 2.376371 0.000000 2.417361 4.256941 4.663127 0.000000 1.484460 2.759555 3.625700 1.529722 0.000000 3.814161 5.214113 6.066349 1.555346 2.537308 0.000000 3.648189 3.038871 1.422885 6.064604 4.935311 7.428822 0.000000 4.641069 4.434141 2.428207 6.994589 6.049881 8.451715 1.420904 0.000000 4.408244 2.962885 2.497096 6.771233 5.441582 7.978215 1.420046 2.458382 0.000000 1.412501 1.255860 1.383887 3.726393 2.443444 4.972067 2.521287 3.754223 3.045000 0.000000 5.979441 5.435534 3.728470 8.362445 7.343756 9.792822 2.453361 1.409283 2.836260 4.964609 0.000000 5.798854 4.324766 3.767257 8.176404 6.852963 9.389324 2.442240 2.815612 1.411600 4.452033 2.439278 0.000000 6.476064 5.400843 4.259583 8.893268 7.699071 10.221695 2.838055 2.449533 2.462218 5.255690 1.414569 1.413723 0.000000 4.939481 6.600764 7.182791 2.522211 3.858162 1.473467 8.586734 9.488546 9.262720 6.221708 10.868209 10.672442 11.415009 0.000000 5.996364 7.784775 8.201985 3.603684 5.028072 2.706730 9.620151 10.434669 10.374687 7.330022 11.831712 11.778802 12.457689 1.233267 0.000000 2.644917 4.661433 4.734892 1.104569 2.168678 2.189484 6.136482 6.946084 6.956319 3.982824 8.328338 8.335251 8.953942 2.773639 3.666124 0.000000 2.644672 4.660813 4.734654 1.104570 2.168638 2.189489 6.136212 6.946101 6.955749 3.982286 8.328284 8.334714 8.953636 2.773786 3.666193 1.779371 0.000000 2.118923 2.703333 3.955355 2.199993 1.106389 2.818790 5.147014 6.338729 5.479660 2.700777 7.565707 6.865411 7.802380 4.191456 5.380721 3.105444 2.540950 0.000000 2.118911 2.704208 3.955285 2.200002 1.106390 2.819011 5.146995 6.338344 5.480100 2.701259 7.565409 6.865782 7.802411 4.191537 5.380832 2.540851 3.105416 1.791374 0.000000 4.119494 5.206007 6.299149 2.191478 2.765331 1.108588 7.605468 8.697809 8.038233 5.127563 9.999693 9.435037 10.338994 2.114952 3.245123 3.102617 2.542839 2.589337 3.144493 0.000000 4.119573 5.206389 6.299238 2.191481 2.765238 1.108589 7.605582 8.697719 8.038584 5.127858 9.999649 9.435368 10.339141 2.114921 3.245236 2.542940 3.102622 3.144014 2.589484 1.775889 0.000000 2.279624 3.221289 1.022451 4.490675 3.762664 5.996737 2.099081 2.568026 3.392235 2.036577 3.973820 4.541086 4.786551 6.951280 7.871407 4.426128 4.426143 4.234983 4.234594 6.333343 6.333282 0.000000 4.597189 4.933618 2.638822 6.800505 6.072216 8.320231 2.186127 1.097619 3.452703 4.020740 2.175542 3.913230 3.442724 9.222012 10.077797 6.654611 6.654903 6.463690 6.463006 8.646224 8.645954 2.329744 0.000000 4.167316 2.244947 2.744128 6.384484 4.945433 7.443778 2.177986 3.445835 1.091932 2.755782 3.928168 2.186166 3.454938 8.803547 9.965121 6.670345 6.669548 4.875070 4.875930 7.427737 7.428285 3.753614 4.352020 0.000000 6.803881 6.468396 4.596360 9.134114 8.218968 10.608727 3.442545 2.169099 3.931831 5.903023 1.095596 3.436221 2.182042 11.608872 12.515165 9.036323 9.036426 8.484413 8.483933 10.856166 10.856008 4.657828 2.495198 5.023719 0.000000 6.524113 4.750683 4.656074 8.833988 7.430494 9.942826 3.431036 3.911417 2.165159 5.127594 3.434108 1.095816 2.177528 11.285909 12.431198 9.052598 9.051904 7.352143 7.352756 9.920145 9.920616 5.508149 5.009035 2.505830 4.345465 0.000000 7.568986 6.415070 5.354470 9.985865 8.777577 11.304837 3.933036 3.442453 3.452898 6.334627 2.182885 2.183468 1.094985 12.507198 13.552481 10.044096 10.043781 8.856504 8.856546 11.406701 11.406856 5.862042 4.347582 4.359463 2.519132 2.514418 0.000000 6.965330 8.827766 9.133933 4.609058 6.068269 3.781248 10.556388 11.305186 11.364579 8.324979 12.710208 12.762391 13.393393 2.307784 1.074518 4.575653 4.575239 6.430503 6.430947 4.276062 4.276707 8.737203 10.883744 10.990405 13.348638 13.442315 14.488148 0.000000 2.7177459 0.1669089 0.1577227 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= 166 166 166 166 166 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= 6786 NPrTT= 34807 LenC2= 5698 LenP2D= 18769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.99D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.036135280688 -669.016775191966 0.019360088722 -669.244837416875 -0.228062224909 -669.222840272777 0.021997144098 -669.319114266918 -0.096273994140 -669.342488898238 -0.023374631320 -669.343261099004 -0.000772200767 -669.343342592974 -0.000081493969 -669.343346158800 -0.000003565827 -669.343442375098 -0.000096216298 -669.343441394601 0.000000980497 -669.343442695673 -0.000001301072 -669.343442691950 0.000000003723 -669.343442703721 -0.000000011772 -669.343442704017 -0.000000000295 -669.343442704062 -0.000000000045 -669.343442704066 -0.000000000004 -669.343442704 17 6.666505142535e+02 -3.290905741859e+03 1.089657382332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15714586e-01 -6.07263199e-01 -1.62186493e-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 8 8 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 0.003688400 -0.012015137 -0.000019099 -0.012437212 0.064150914 0.000107989 -0.008817632 0.010341980 0.000043005 -0.001134325 -0.001876381 -0.000009010 -0.002473587 -0.009345000 -0.000027275 -0.006289671 0.015872295 0.000026108 0.020435533 -0.008563677 -0.000020700 0.001198068 0.000843991 -0.000000072 0.006323744 0.013305856 0.000010923 -0.000817040 -0.066111641 -0.000159760 -0.006060953 -0.009786079 -0.000007070 -0.004989294 0.006786549 0.000012266 -0.011512965 0.002162007 0.000013148 -0.024077389 0.024484787 0.000022087 0.016792069 -0.013423467 -0.000011115 0.000171565 0.004373336 0.000600976 0.000189737 0.004461692 -0.000559843 0.003836371 0.002956139 -0.000174139 0.003823530 0.002978581 0.000191127 -0.000900959 -0.002824325 -0.002902859 -0.000898974 -0.002831435 0.002875470 0.001835702 0.004666983 0.000003850 0.003957371 -0.005674064 -0.000010116 -0.000641477 -0.003326540 -0.000002490 -0.002297232 -0.003245379 -0.000001934 -0.001199356 0.003202450 0.000005090 -0.005444782 0.000300452 0.000005248 0.027740761 -0.021864883 -0.000011805 0.066111641 0.012713201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.354238382751 -669.354252726142 -0.000014343391 -669.354252728858 -0.000000002717 -669.354252761065 -0.000000032207 -669.354252783922 -0.000000022857 -669.354252786331 -0.000000002409 -669.354252786376 -0.000000000045 -669.354252786398 -0.000000000022 -669.354252786393 0.000000000005 -669.354252786 9 6.659607623527e+02 -3.267671221529e+03 1.078426098445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806387 -18.756405 -14.051414 -10.054453 -9.961660 -9.961155 -9.935144 -9.917173 -9.914138 -9.913423 -9.911858 -9.908308 -9.904912 -9.903240 -9.902727 -1.014893 -0.934243 -0.877920 -0.774990 -0.747522 -0.697703 -0.680343 -0.675357 -0.636919 -0.589008 -0.565016 -0.549684 -0.522387 -0.504011 -0.482143 -0.472576 -0.452538 -0.442116 -0.424368 -0.415278 -0.402407 -0.393532 -0.389387 -0.380359 -0.375211 -0.361974 -0.350338 -0.338353 -0.322423 -0.315351 -0.312229 -0.307192 -0.278327 -0.257259 -0.240538 -0.237899 -0.233816 -0.229408 -0.199064 -0.047049 -0.040775 0.002684 0.005078 0.009639 0.039111 0.060615 0.079394 0.094014 0.100481 0.102396 0.105793 0.118780 0.128115 0.130541 0.138665 0.142361 0.154961 0.166315 0.175109 0.187309 0.189366 0.195754 0.198126 0.213415 0.221214 0.225718 0.229653 0.241561 0.256703 0.258735 0.267076 0.268925 0.276371 0.278648 0.281416 0.294470 0.298680 0.301286 0.317743 0.328260 0.329106 0.332360 0.353937 0.359796 0.368809 0.381457 0.391528 0.392986 0.397543 0.410515 0.413295 0.423994 0.429517 0.437764 0.452155 0.458586 0.473049 0.473734 0.484203 0.496286 0.510124 0.536654 0.553912 0.583448 0.588644 0.607820 0.622035 0.626558 0.649652 0.666724 0.702844 0.728501 0.757094 0.796259 0.826667 0.827778 0.835499 0.843663 0.861981 0.888100 0.905829 0.914619 0.933784 0.951077 0.954003 0.959668 0.972709 1.010917 1.022461 1.033846 1.065565 1.091912 1.096662 1.132350 1.144541 1.186219 1.222578 1.244204 1.284453 1.309431 1.340809 1.395444 1.437805 1.481398 1.672681 1.724252 22.283530 22.380041 22.383300 22.504263 22.541124 22.554597 22.612250 22.629239 22.644331 22.670460 22.755143 22.767118 31.490302 41.509845 41.531892 29.116198 29.117414 22.044472 15.958899 15.959152 15.957351 15.957936 15.953262 15.957239 15.954908 15.956243 15.955917 15.956217 15.955509 15.954627 2.409398 2.771063 2.041230 1.545941 1.461602 1.682782 1.611441 1.737402 1.729904 1.673779 1.451168 1.480146 1.640843 1.536774 1.312460 1.440477 1.011715 1.378986 1.349868 1.241434 1.701729 1.562457 1.593136 1.151527 1.348385 1.538909 1.605004 1.157294 1.436015 1.139370 1.872897 1.402647 1.465028 2.242382 1.377883 1.149287 2.276340 1.138881 1.557454 1.808141 1.374438 2.145192 1.410430 1.293979 2.106170 1.396240 1.244233 1.284417 1.206034 1.747528 1.327522 1.079607 1.978007 1.197551 1.409711 1.273416 1.303858 1.380153 1.256674 1.403793 1.392527 1.750832 1.590134 1.551290 1.101074 1.627058 1.622909 1.091457 1.648124 1.632196 1.109454 1.250996 1.234711 1.537307 1.501850 1.642592 1.741391 1.238131 1.567121 1.918883 1.340369 1.289004 1.719860 1.933466 1.413497 1.710569 1.727328 1.527308 1.911825 2.145097 1.544176 1.989186 2.210035 2.399541 1.543836 2.375843 1.477291 2.137826 1.145739 2.197417 2.700167 2.082407 2.012667 2.113157 2.113420 2.487733 2.651345 2.078421 1.931479 2.494415 3.013743 2.609602 2.418646 2.608523 2.945764 2.740629 3.140455 2.835957 2.949783 2.866046 2.849636 2.794858 2.955924 3.059148 3.186853 2.954110 2.971133 2.986313 2.880322 2.449438 2.706272 2.754736 2.554945 2.612014 2.763612 2.608258 2.852318 2.903229 2.762400 3.403560 2.960099 3.026447 3.363127 3.262348 4.985460 5.274765 57.407788 57.390350 57.382734 57.400415 57.408245 57.406108 57.394211 57.391884 57.374026 57.395996 57.438542 57.381201 80.072515 105.848317 105.843655 6.659607623527D+02 PT1225.500S 2018-04-13T05:39:31.000+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 O O 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 -0.294662 -0.239845 -0.485849 -0.388490 -0.267465 -0.505305 0.487442 -0.457526 -0.354450 0.253100 -0.196055 -0.223795 -0.260202 0.226364 -0.514752 0.232177 0.232187 0.229489 0.229726 0.229100 0.229127 0.328596 0.231170 0.300724 0.228926 0.230418 0.232012 0.287838 0.00000 -9.96116 -9.93514 -9.91717 -9.91414 -9.91342 -9.91186 -9.90831 -9.90491 -9.90324 -9.90273 -1.01489 -0.93424 -0.87792 -0.77499 -0.74752 -0.69770 -0.68034 -0.67536 -0.63692 -0.58901 -0.56502 -0.54968 -0.52239 -0.50401 -0.48214 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1.22258 1.24420 1.28445 1.30943 1.34081 1.39544 1.43780 1.48140 1.67268 1.72425 22.28353 22.38004 22.38330 22.50426 22.54112 22.55460 22.61225 22.62924 22.64433 22.67046 22.75514 22.76712 31.49030 41.50985 41.53189 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80639 -18.75640 -14.05141 -10.05445 -9.96166 -9.96116 -9.93514 -9.91717 -9.91414 -9.91342 -9.91186 -9.90831 -9.90491 -9.90324 -9.90273 -1.01489 -0.93424 -0.87792 -0.77499 -0.74752 -0.69770 -0.68034 -0.67536 -0.63692 -0.58901 -0.56502 -0.54968 -0.52239 -0.50401 -0.48214 -0.47258 -0.45254 -0.44212 -0.42437 -0.41528 -0.40241 -0.39353 -0.38939 -0.38036 -0.37521 -0.36197 -0.35034 -0.33835 -0.32242 -0.31535 -0.31223 -0.30719 -0.27833 -0.25726 -0.24054 -0.23790 -0.23382 -0.22941 -0.19906 -0.04705 -0.04078 0.00268 0.00508 0.00964 0.03911 0.06061 0.07939 0.09401 0.10048 0.10240 0.10579 0.11878 0.12812 0.13054 0.13866 0.14236 0.15496 0.16632 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85934 0.94753 0.89648 0.96409 1.16461 1.29272 0.17681 0.39863 0.47945 1.13252 0.85919 0.97375 0.85561 1.29040 1.02648 1.06769 0.43491 0.22034 0.40734 1.15907 0.83119 0.82018 0.73802 0.96725 0.98564 1.18541 0.12636 0.17155 0.47665 1.17428 0.81423 0.72703 0.61897 0.83347 0.88506 0.94652 0.04371 0.12373 0.22618 1.17443 0.81418 0.74742 0.61714 0.74334 0.85721 0.97815 0.00830 0.09212 0.20797 1.17423 0.81429 0.72545 0.64975 0.84845 0.89647 0.94656 0.08121 0.14262 0.20412 1.17441 0.81413 0.76717 0.29999 0.80192 0.95779 0.80753 -0.10226 -0.20435 0.20166 1.17434 0.81413 0.74734 0.54539 0.92042 0.91151 0.79599 0.12303 0.14509 0.26645 1.17434 0.81411 0.75107 0.54987 0.93129 0.92582 0.77059 0.05437 0.14423 0.24111 1.17450 0.81432 0.79962 0.14276 0.82077 0.86193 0.78943 0.10177 0.08485 0.15575 1.17442 0.81416 0.75713 0.51328 0.91602 0.93354 0.75261 0.01430 0.07748 0.24268 1.17443 0.81412 0.75640 0.53100 0.91692 0.93732 0.74621 -0.01143 0.09867 0.24683 1.17440 0.81420 0.75364 0.52732 0.93706 0.90468 0.76678 0.14991 -0.02213 0.25110 1.17459 0.81396 0.76160 0.27828 0.89787 0.83866 0.78674 -0.00030 0.08104 0.16310 1.17452 0.81411 0.73897 0.55099 0.91159 0.84923 0.79623 0.18180 0.22722 0.25513 0.51120 0.25839 0.51120 0.25840 0.51276 0.26261 0.51277 0.26262 0.50680 0.26306 0.50680 0.26306 0.49000 0.18017 0.51552 0.26177 0.50705 0.19384 0.51598 0.25715 0.51568 0.25752 0.51561 0.25506 0.49906 0.22528 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 O O 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 -0.312041 -0.268214 -0.461311 -0.393171 -0.240256 -0.483148 0.482020 -0.443694 -0.356798 0.254301 -0.195622 -0.210471 -0.256956 0.204478 -0.499787 0.230407 0.230404 0.224629 0.224616 0.230146 0.230142 0.329838 0.222711 0.299117 0.226866 0.226804 0.229329 0.275662 0.00000 5.75012574e-02 -7.04605928e-01 -6.92775576e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1462 -1.7909 -0.0018 1.7969 -79.5667 -84.3174 -91.8376 3.1445 0.0124 0.0121 5.6739 0.9232 -6.5970 3.1445 0.0124 0.0121 -60.0284 -19.0406 0.2264 -13.2405 -18.6881 0.1914 10.3725 3.4243 0.0407 -0.0810 -7572.7728 -551.4514 -114.9487 -292.1308 1.8178 19.9944 -0.2892 1.6919 -0.4376 -1303.1845 -1534.9109 -120.0412 0.2833 0.5044 12.9547 0 -669.3542528 4.108E-9 2.081E-5 4.2183887,0.6863418,-4.9047305,2.3378307,0.0092347,0.0089929 C01 [X(C12H13N1O2)] 0.0575013 -0.7046059 -0.0006928 @ 0.000040035 0.000037832 0.000017735 0.000010683 0.000023398 0.000032054 -0.000041152 -0.000008687 0.000019860 -0.000004822 0.000003367 0.000001915 -0.000054909 -0.000037177 0.000006677 0.000010292 -0.000002783 -0.000024228 -0.000024008 -0.000014515 0.000006460 0.000023607 0.000016976 0.000000750 -0.000015707 0.000015112 -0.000000128 0.000052647 -0.000031902 -0.000081751 -0.000009039 0.000005912 -0.000001294 0.000017475 0.000002435 -0.000000715 0.000002641 -0.000014637 0.000000071 -0.000058418 0.000039378 0.000015663 0.000004720 -0.000003640 0.000037908 0.000001312 -0.000001373 -0.000007536 0.000003309 -0.000000909 0.000006920 0.000009747 0.000008198 0.000001741 0.000009794 0.000007213 -0.000003219 0.000004240 -0.000005028 0.000002452 -0.000004897 0.000000207 -0.000002109 -0.000004236 0.000004045 0.000000466 -0.000000380 -0.000009512 0.000000390 -0.000004412 -0.000005700 0.000000145 -0.000000852 -0.000004707 0.000000007 -0.000003146 0.000002637 -0.000000021 -0.000004436 0.000001248 0.000000317 0.000039911 -0.000027386 -0.000030531 190.13389999999993 AuxInfo=1/0/N:15,14,6,13,11,12,4,8,9,5,7,10,3,2,1/E:(5,6)(8,9)/CRV:1.2,2.2,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:28OO1NCCCC3C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s1s4;s4;s3;s7;s7;s1s2s3;s8;s9;s11s12;s6;s14;s4;s4;s5;s5;s6;s6;s3;s8;s9;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000289700 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,6,13,11,12,4,8,9,5,7,10,3,2,1/E:(5,6)(8,9)/CRV:1.2,2.2,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:28OO1NCCCC3C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s1s4;s4;s3;s7;s7;s1s2s3;s8;s9;s11s12;s6;s14;s4;s4;s5;s5;s6;s6;s3;s8;s9;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11617.inp" -scrdir="/scratch/" chk=000289700-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289700 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000082 0.000021 0.004715 0.000967 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.195325e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.9301249506 176 412 176 54 54 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,6,13,11,12,4,8,9,5,7,10,3,2,1/E:(5,6)(8,9)/CRV:1.2,2.2,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:28OO1NCCCC3C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s1s4;s4;s3;s7;s7;s1s2s3;s8;s9;s11s12;s6;s14;s4;s4;s5;s5;s6;s6;s3;s8;s9;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357630 0.000000 2.257319 2.376372 0.000000 2.417361 4.256941 4.663127 0.000000 1.484459 2.759555 3.625700 1.529722 0.000000 3.814161 5.214113 6.066349 1.555347 2.537309 0.000000 3.648189 3.038871 1.422885 6.064604 4.935311 7.428822 0.000000 4.641069 4.434141 2.428207 6.994589 6.049881 8.451715 1.420905 0.000000 4.408243 2.962885 2.497096 6.771232 5.441581 7.978215 1.420045 2.458382 0.000000 1.412501 1.255860 1.383888 3.726393 2.443443 4.972067 2.521287 3.754224 3.045000 0.000000 5.979440 5.435534 3.728470 8.362445 7.343756 9.792822 2.453361 1.409283 2.836260 4.964609 0.000000 5.798853 4.324766 3.767257 8.176403 6.852962 9.389324 2.442239 2.815611 1.411600 4.452033 2.439278 0.000000 6.476064 5.400843 4.259583 8.893268 7.699071 10.221695 2.838054 2.449533 2.462218 5.255691 1.414569 1.413723 0.000000 4.939480 6.600764 7.182791 2.522211 3.858162 1.473467 8.586733 9.488546 9.262720 6.221708 10.868209 10.672441 11.415009 0.000000 5.996364 7.784775 8.201985 3.603684 5.028072 2.706730 9.620151 10.434669 10.374686 7.330021 11.831711 11.778802 12.457689 1.233267 0.000000 2.644917 4.661433 4.734893 1.104570 2.168678 2.189485 6.136482 6.946084 6.956319 3.982824 8.328338 8.335252 8.953943 2.773638 3.666124 0.000000 2.644672 4.660813 4.734654 1.104570 2.168638 2.189490 6.136212 6.946101 6.955748 3.982285 8.328284 8.334713 8.953636 2.773786 3.666193 1.779371 0.000000 2.118923 2.703333 3.955355 2.199992 1.106389 2.818790 5.147014 6.338730 5.479660 2.700777 7.565706 6.865411 7.802380 4.191455 5.380720 3.105444 2.540950 0.000000 2.118910 2.704208 3.955285 2.200002 1.106390 2.819011 5.146995 6.338344 5.480099 2.701259 7.565408 6.865782 7.802411 4.191537 5.380832 2.540852 3.105416 1.791374 0.000000 4.119494 5.206007 6.299149 2.191478 2.765332 1.108588 7.605468 8.697809 8.038233 5.127562 9.999693 9.435036 10.338994 2.114952 3.245123 3.102618 2.542839 2.589337 3.144493 0.000000 4.119573 5.206389 6.299239 2.191481 2.765239 1.108589 7.605582 8.697719 8.038584 5.127858 9.999649 9.435368 10.339141 2.114921 3.245237 2.542940 3.102623 3.144014 2.589484 1.775889 0.000000 2.279624 3.221289 1.022450 4.490675 3.762664 5.996737 2.099081 2.568027 3.392234 2.036576 3.973819 4.541085 4.786551 6.951280 7.871407 4.426129 4.426143 4.234983 4.234594 6.333343 6.333282 0.000000 4.597189 4.933618 2.638822 6.800505 6.072215 8.320231 2.186127 1.097618 3.452703 4.020740 2.175542 3.913229 3.442724 9.222012 10.077797 6.654611 6.654902 6.463689 6.463005 8.646224 8.645953 2.329743 0.000000 4.167316 2.244947 2.744128 6.384484 4.945433 7.443778 2.177985 3.445835 1.091932 2.755782 3.928167 2.186166 3.454938 8.803547 9.965121 6.670345 6.669548 4.875071 4.875930 7.427737 7.428285 3.753614 4.352020 0.000000 6.803882 6.468396 4.596360 9.134114 8.218968 10.608727 3.442545 2.169099 3.931831 5.903024 1.095596 3.436222 2.182043 11.608872 12.515165 9.036323 9.036426 8.484413 8.483933 10.856166 10.856008 4.657828 2.495198 5.023719 0.000000 6.524113 4.750684 4.656074 8.833988 7.430494 9.942826 3.431036 3.911417 2.165159 5.127595 3.434108 1.095817 2.177528 11.285909 12.431198 9.052599 9.051904 7.352144 7.352757 9.920146 9.920616 5.508149 5.009035 2.505830 4.345465 0.000000 7.568986 6.415070 5.354470 9.985865 8.777577 11.304837 3.933036 3.442453 3.452898 6.334628 2.182885 2.183468 1.094985 12.507198 13.552481 10.044096 10.043781 8.856504 8.856546 11.406701 11.406856 5.862041 4.347582 4.359463 2.519133 2.514418 0.000000 6.965330 8.827765 9.133933 4.609057 6.068269 3.781247 10.556387 11.305186 11.364578 8.324978 12.710207 12.762390 13.393392 2.307784 1.074518 4.575653 4.575239 6.430502 6.430947 4.276062 4.276707 8.737203 10.883743 10.990404 13.348638 13.442315 14.488148 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,6,13,11,12,4,8,9,5,7,10,3,2,1/E:(5,6)(8,9)/CRV:1.2,2.2,4.3,5.3,6.3,8.3,9.3,11.3,12.3,14.1/rA:28OO1NCCCC3C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s1s4;s4;s3;s7;s7;s1s2s3;s8;s9;s11s12;s6;s14;s4;s4;s5;s5;s6;s6;s3;s8;s9;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7177460 0.1669089 0.1577227 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5698 LenP2D= 18769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.99D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.055578524734 -668.978688929133 0.076889595601 -669.239337859218 -0.260648930084 -669.232764853579 0.006573005639 -669.304229413111 -0.071464559533 -669.353338579914 -0.049109166803 -669.353972177934 -0.000633598020 -669.354107207773 -0.000135029839 -669.354122381986 -0.000015174213 -669.354125304704 -0.000002922717 -669.354252560950 -0.000127256246 -669.354252240366 0.000000320584 -669.354252736236 -0.000000495870 -669.354252749881 -0.000000013645 -669.354252766849 -0.000000016968 -669.354252767253 -0.000000000404 -669.354252767273 -0.000000000020 -669.354252767293 -0.000000000020 -669.354252767 18 6.659607634290e+02 -3.267671269625e+03 1.078426128479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094629. 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= 15576 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= 7.57D-15 1.15D-09 XBig12= 3.70D+02 1.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.29D+02 2.48D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 7.54D-01 1.28D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 2.23D-04 2.62D-03. 60 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 5.38D-08 3.13D-05. 9 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 4.89D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.03D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.634 7.215 133.551 -0.006 0.004 69.011 353.946 24.039 283.258 -0.017 0.010 104.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.800S 2018-04-13T05:44:15.000+02:00 -18.80639 -18.75640 -14.05141 -10.05445 -9.96166 -9.96116 -9.93514 -9.91717 -9.91414 -9.91342 -9.91186 -9.90831 -9.90491 -9.90324 -9.90273 -1.01489 -0.93424 -0.87792 -0.77499 -0.74752 -0.69770 -0.68034 -0.67536 -0.63692 -0.58901 -0.56502 -0.54968 -0.52239 -0.50401 -0.48214 -0.47258 -0.45254 -0.44212 -0.42437 -0.41528 -0.40241 -0.39353 -0.38939 -0.38036 -0.37521 -0.36197 -0.35034 -0.33835 -0.32242 -0.31535 -0.31223 -0.30719 -0.27833 -0.25726 -0.24054 -0.23790 -0.23382 -0.22941 -0.19906 -0.04705 -0.04077 0.00268 0.00508 0.00964 0.03911 0.06061 0.07939 0.09401 0.10048 0.10240 0.10579 0.11878 0.12812 0.13054 0.13866 0.14236 0.15496 0.16632 0.17511 0.18731 0.18937 0.19575 0.19813 0.21341 0.22121 0.22572 0.22965 0.24156 0.25670 0.25873 0.26708 0.26893 0.27637 0.27865 0.28142 0.29447 0.29868 0.30129 0.31774 0.32826 0.32911 0.33236 0.35394 0.35980 0.36881 0.38146 0.39153 0.39299 0.39754 0.41051 0.41330 0.42399 0.42952 0.43776 0.45215 0.45859 0.47305 0.47373 0.48420 0.49629 0.51012 0.53665 0.55391 0.58345 0.58864 0.60782 0.62203 0.62656 0.64965 0.66672 0.70284 0.72850 0.75709 0.79626 0.82667 0.82778 0.83550 0.84366 0.86198 0.88810 0.90583 0.91462 0.93378 0.95108 0.95400 0.95967 0.97271 1.01092 1.02246 1.03385 1.06557 1.09191 1.09666 1.13235 1.14454 1.18622 1.22258 1.24420 1.28445 1.30943 1.34081 1.39544 1.43781 1.48140 1.67268 1.72425 22.28353 22.38004 22.38330 22.50426 22.54112 22.55460 22.61225 22.62924 22.64433 22.67046 22.75514 22.76712 31.49030 41.50985 41.53189 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 O O 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 -0.312041 -0.268215 -0.461312 -0.393171 -0.240256 -0.483150 0.482022 -0.443691 -0.356805 0.254306 -0.195621 -0.210471 -0.256955 0.204479 -0.499788 0.230407 0.230404 0.224629 0.224616 0.230146 0.230142 0.329837 0.222711 0.299117 0.226866 0.226803 0.229329 0.275661 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 O O N C C C C C C C C C C C C -0.312041 -0.268215 -0.131475 0.067640 0.208989 -0.022862 0.482022 -0.220980 -0.057687 0.254306 0.031245 0.016332 -0.027626 0.204479 -0.224127 0.00000 5.89113696e-02 7.04486761e-01 -4.85101741e-04 2.31634033e+02 7.21471691e+00 1.33550655e+02 -5.84840675e-03 3.89929173e-03 6.90109540e+01 -8.5891 -0.0011 -0.0009 0.0006 4.4363 4.7929 18.2125 44.9205 50.0238 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 15.2474 44.9149 49.7903 64.9778 85.0947 99.1595 114.4279 155.5760 193.6040 213.2756 251.2397 311.9791 325.9334 337.9403 407.1518 416.9567 503.3525 508.8522 600.6890 615.5748 638.2885 643.9478 644.8821 695.6677 700.7552 709.5929 755.4499 766.3887 825.5281 840.2155 849.3298 899.7513 913.2886 954.9712 971.7086 984.6257 995.8318 1013.0197 1031.3979 1040.9923 1085.2101 1086.5607 1090.1067 1160.4475 1172.8928 1174.1227 1189.0646 1258.6352 1263.1990 1263.9486 1280.7753 1323.6228 1336.5575 1376.0359 1388.4154 1435.1656 1463.3906 1475.2011 1485.7849 1490.1926 1520.6124 1601.4499 1618.1761 1666.7443 2144.6819 2972.2586 2995.3005 3018.8350 3020.3512 3052.4726 3090.8074 3113.0362 3132.8153 3145.1045 3166.0988 3189.4700 3426.8876 3541.8766 4.9258 5.5750 2.9143 6.2277 3.1912 2.3110 4.7437 3.7284 5.6714 5.5056 4.3000 5.1350 3.0498 6.9300 2.9155 6.0806 5.1399 2.8396 6.1756 6.4442 1.2299 1.3065 1.2283 2.1609 4.4936 8.5038 1.1026 1.6695 5.5853 1.2656 1.2661 8.1006 1.4309 4.8482 1.3558 6.1555 1.3056 5.8341 2.4275 3.5689 3.0371 1.5689 1.5566 3.3859 1.0510 1.1692 1.1146 1.9538 1.1883 1.3479 1.0700 1.4033 1.3768 1.6673 4.5987 2.3632 1.0833 1.0872 2.1624 1.1186 2.1897 5.2004 6.0662 8.7738 6.0375 1.0584 1.0574 1.1003 1.0593 1.1064 1.1062 1.0886 1.0868 1.0934 1.0996 1.0953 1.1591 1.0761 0.0007 0.0066 0.0043 0.0155 0.0136 0.0134 0.0366 0.0532 0.1252 0.1476 0.1599 0.2945 0.1909 0.4663 0.2848 0.6228 0.7673 0.4332 1.3129 1.4387 0.2952 0.3192 0.3010 0.6162 1.3001 2.5228 0.3707 0.5777 2.2426 0.5264 0.5381 3.8638 0.7032 2.6050 0.7543 3.5161 0.7628 3.5274 1.5215 2.2786 2.1074 1.0913 1.0898 2.6864 0.8519 0.9497 0.9285 1.8236 1.1172 1.2687 1.0341 1.4485 1.4491 1.8600 5.2231 2.8678 1.3669 1.3940 2.8126 1.4635 2.9832 7.8581 9.3588 14.3608 16.3618 5.5089 5.5895 5.9079 5.6938 6.0739 6.2264 6.2157 6.2847 6.3724 6.4942 6.5649 8.0200 7.9535 0.3181 0.3270 1.3462 3.0116 0.1927 0.6140 0.1405 4.8033 7.2024 0.3497 3.6890 10.9410 7.9216 3.6555 0.0052 0.4681 19.8650 26.4097 0.7666 2.5508 72.3960 32.0672 76.7467 16.4824 69.8151 22.8680 5.1357 108.4243 3.8566 0.4643 0.1037 7.5813 13.7410 37.6264 0.0819 1.9650 2.3947 190.2848 24.6089 36.4435 64.9215 0.1298 37.7216 473.8939 0.8143 0.9939 9.8148 8.4355 0.5891 4.3337 0.0000 60.7307 2.3983 53.6277 21.0278 105.9816 3.0411 6.6723 13.1239 40.2626 504.6900 32.8308 102.7345 239.9719 10.9354 18.1272 23.8731 9.5009 23.9029 6.7162 47.8096 14.1914 0.7507 30.4639 23.3315 6.1745 71.0825 29.3360 8 8 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 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 -0.22 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 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