Gaussian 09 GINC-KIMIK2027 CBGUSER 000078644 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:12,16,8,9,14,15,5,6,10,11,4,7,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s7;s7;s8s9;s1s2s3;s10;s11;s14s15;s5;s6;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28773.inp" -scrdir="/scratch/" chk=000078644.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078644 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 7 13 13 4 13 19 5 6 8 17 9 18 10 11 12 20 12 21 14 22 15 23 24 16 25 16 26 27 1.3987 1.3971 1.2256 1.3952 1.3931 1.0173 1.3949 1.395 1.3949 1.087 1.3949 1.0812 1.3764 1.3764 1.3947 1.086 1.395 1.0862 1.3949 1.0854 1.3949 1.0853 1.0861 1.3947 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 13 3 3 5 4 4 8 4 4 9 1 1 10 5 5 12 6 6 12 7 7 14 7 7 15 8 8 9 1 1 2 10 10 16 11 11 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 13 19 19 5 6 6 8 17 17 9 18 18 10 11 11 12 20 20 12 21 21 14 22 22 15 23 23 9 24 24 2 3 3 16 25 25 16 26 26 15 27 27 113.9009 128.5903 115.8485 115.5612 120.0022 120.0059 119.9919 120.0106 120.7806 119.2087 119.9975 124.2025 115.8 118.642 118.625 122.733 119.9952 120.0077 119.9971 119.9984 120.0774 119.9242 118.6338 121.3371 120.0291 118.625 121.3451 120.0298 120.0064 119.9988 119.9948 123.9331 108.9803 127.0867 120.0006 119.9917 120.0077 120.0047 120.0 119.9953 120.0029 119.9989 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 13 13 7 7 13 13 19 19 4 4 19 19 3 3 6 6 3 3 5 5 4 4 17 17 4 4 18 18 1 1 11 11 1 1 10 10 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 10 10 25 25 11 11 26 26 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 7 7 13 13 4 4 4 4 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 11 2 3 5 6 5 6 1 2 1 2 8 17 8 17 9 18 9 18 12 20 12 20 12 21 12 21 14 22 14 22 15 23 15 23 9 24 9 24 8 24 8 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 90.0046 -89.976 0.0177 -179.9978 179.9962 -0.0322 -0.0025 179.9691 179.9978 -0.0183 -0.0035 179.9804 179.981 -0.0239 0.0095 -179.9954 -179.9763 0.0194 -0.0047 179.9909 -0.0095 179.9966 179.9953 0.0014 0.0 -179.9952 -179.996 0.0087 -179.9634 0.0548 0.0163 -179.9654 179.9739 -0.0545 -0.0059 179.9657 0.0047 -179.9987 179.9987 -0.0047 0.0 -179.9966 179.9952 -0.0014 -0.0164 179.9913 179.9656 -0.0266 -0.0045 179.9986 -179.9765 0.0266 0.0066 -179.9939 179.9988 -0.0016 0.004 -179.9955 -179.9991 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6148 LenP2D= 20551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.15D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01708 0.01731 0.01755 0.01769 0.01783 0.02032 0.02110 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02205 0.02207 0.02288 0.02305 0.02571 0.06820 0.13171 0.14944 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16029 0.19012 0.21854 0.22001 0.22005 0.22061 0.22790 0.23436 0.23960 0.25023 0.25181 0.25631 0.32461 0.34878 0.35193 0.35239 0.35259 0.35262 0.35270 0.35277 0.35314 0.35356 0.35687 0.37095 0.42272 0.42533 0.43004 0.43289 0.44804 0.45844 0.46174 0.46468 0.46481 0.46489 0.46527 0.46738 0.48440 0.48902 0.49430 0.54804 0.90525 RFO step: Lambda=-1.08311755D-07. 1 2 0.00059837 0.00000018 0.00000014 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.70626 2.70768 2.35994 2.68995 2.61066 1.93232 2.68457 2.68296 2.66318 2.07412 2.66736 2.06359 2.66140 2.66140 2.67301 2.07018 2.67144 2.07068 2.67030 2.06817 2.67030 2.06817 2.06920 2.67328 2.06987 2.67328 2.06987 2.06977 2.05689 2.22980 2.04946 2.00393 2.04605 2.14426 2.09287 2.09702 2.09299 2.09317 2.07982 2.08934 2.11402 2.07728 2.07734 2.12689 2.09972 2.08532 2.09814 2.11594 2.07538 2.09187 2.07383 2.09039 2.11896 2.07384 2.09039 2.11896 2.08100 2.10025 2.10193 2.17565 1.85565 2.25188 2.09907 2.08750 2.09661 2.09907 2.08750 2.09661 2.09366 2.09476 2.09476 1.60198 -1.60067 0.00012 3.14137 3.14151 -0.00010 -0.00006 3.14151 -3.14140 -0.00018 0.00017 3.14139 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00003 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.07609 -0.06574 -0.00263 3.13872 -3.07610 0.06575 0.00262 -3.13871 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00088 3.14127 -3.14047 -0.00008 -0.00086 -3.14126 3.14047 0.00007 0.00081 -3.14143 -3.13957 0.00138 -0.00082 3.14142 3.13958 -0.00138 0.00001 0.00006 -0.00009 -0.00004 0.00011 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00005 0.00005 0.00001 0.00002 0.00007 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00021 0.00001 -0.00008 0.00011 0.00004 0.00001 0.00000 0.00002 0.00005 0.00005 0.00005 0.00006 0.00006 0.00004 0.00003 0.00010 0.00002 0.00002 0.00005 0.00002 0.00005 0.00003 0.00006 0.00002 0.00006 0.00002 0.00004 0.00008 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00003 0.00005 -0.00007 0.00002 0.00012 -0.00015 -0.00002 -0.00002 0.00002 0.00002 -0.00007 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00010 -0.00009 -0.00001 0.00010 -0.00009 -0.00005 0.00000 0.00005 0.00016 -0.00013 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00023 -0.00022 -0.00010 0.00015 0.00000 0.00001 -0.00001 0.00000 -0.00014 0.00011 -0.00013 0.00012 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 -0.00016 -0.00002 0.00030 0.00049 0.00016 0.00002 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00004 -0.00020 -0.00030 -0.00013 -0.00003 0.00020 0.00029 -0.00024 -0.00027 -0.00014 -0.00018 0.00024 0.00027 0.00014 0.00018 0.00001 0.00031 -0.00012 -0.00004 0.00017 -0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00001 0.00003 0.00006 0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00009 0.00000 0.00011 -0.00011 0.00005 0.00001 -0.00006 0.00004 0.00005 -0.00008 0.00005 0.00011 -0.00016 0.00003 0.00005 -0.00009 0.00003 -0.00007 0.00004 0.00001 -0.00003 0.00002 0.00005 0.00004 -0.00009 0.00005 0.00005 -0.00009 -0.00007 0.00002 0.00006 -0.00013 0.00009 0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00006 0.00003 0.00003 0.00027 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00002 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 -0.00008 -0.00005 0.00015 0.00018 0.00009 0.00005 -0.00014 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00001 -0.00030 -0.00005 0.00026 0.00001 0.00030 0.00005 0.00039 -0.00003 0.00013 -0.00029 -0.00039 0.00004 -0.00013 0.00029 0.00002 0.00011 -0.00011 -0.00011 0.00028 0.00002 -0.00001 -0.00004 0.00005 0.00008 0.00008 0.00007 0.00010 0.00010 0.00003 0.00006 0.00015 0.00003 0.00005 0.00008 0.00005 0.00008 0.00005 0.00008 0.00003 0.00008 0.00003 0.00006 0.00017 -0.00002 0.00015 -0.00013 0.00002 0.00006 -0.00008 0.00006 0.00009 -0.00016 0.00007 0.00023 -0.00031 0.00001 0.00002 -0.00007 0.00005 -0.00014 0.00009 0.00001 -0.00008 0.00006 0.00004 0.00014 -0.00018 0.00003 0.00014 -0.00018 -0.00012 0.00001 0.00011 0.00003 -0.00004 0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00006 0.00003 0.00003 0.00050 -0.00018 -0.00011 0.00017 0.00001 0.00002 -0.00001 -0.00001 -0.00018 0.00012 -0.00016 0.00014 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 -0.00057 -0.00021 0.00012 0.00048 0.00057 0.00021 -0.00012 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00003 -0.00050 -0.00034 0.00014 -0.00002 0.00050 0.00034 0.00015 -0.00031 -0.00001 -0.00047 -0.00015 0.00031 0.00001 0.00047 2.70628 2.70778 2.35983 2.68984 2.61094 1.93234 2.68456 2.68291 2.66323 2.07420 2.66744 2.06365 2.66149 2.66150 2.67304 2.07023 2.67159 2.07071 2.67035 2.06825 2.67035 2.06825 2.06925 2.67336 2.06990 2.67336 2.06990 2.06984 2.05705 2.22978 2.04960 2.00380 2.04607 2.14432 2.09279 2.09709 2.09308 2.09302 2.07989 2.08958 2.11372 2.07729 2.07736 2.12682 2.09977 2.08518 2.09823 2.11595 2.07530 2.09193 2.07387 2.09053 2.11879 2.07387 2.09054 2.11878 2.08088 2.10027 2.10204 2.17568 1.85561 2.25189 2.09910 2.08744 2.09664 2.09910 2.08744 2.09664 2.09361 2.09479 2.09479 1.60248 -1.60085 0.00001 3.14154 3.14153 -0.00008 -0.00007 3.14151 -3.14158 -0.00006 0.00001 3.14154 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00002 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.07552 -0.06595 -0.00251 3.13920 -3.07553 0.06596 0.00250 -3.13919 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00074 3.14129 -3.14097 -0.00042 -0.00073 -3.14128 3.14097 0.00041 0.00096 3.14145 -3.13958 0.00091 -0.00097 -3.14146 3.13958 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.001933 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.137302e-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 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 7 13 13 4 13 19 5 6 8 17 9 18 10 11 12 20 12 21 14 22 15 23 24 16 25 16 26 27 1.4321 1.4328 1.2488 1.4235 1.3815 1.0225 1.4206 1.4198 1.4093 1.0976 1.4115 1.092 1.4084 1.4084 1.4145 1.0955 1.4137 1.0958 1.4131 1.0944 1.4131 1.0944 1.095 1.4146 1.0953 1.4146 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 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 7 4 4 13 3 3 5 4 4 8 4 4 9 1 1 10 5 5 12 6 6 12 7 7 14 7 7 15 8 8 9 1 1 2 10 10 16 11 11 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 13 19 19 5 6 6 8 17 17 9 18 18 10 11 11 12 20 20 12 21 21 14 22 22 15 23 23 9 24 24 2 3 3 16 25 25 16 26 26 15 27 27 117.8508 127.758 117.4252 114.8168 117.2302 122.8572 119.9126 120.1506 119.9194 119.93 119.1649 119.7106 121.1246 119.0194 119.0226 121.8618 120.305 119.4802 120.2148 121.2343 118.9103 119.8554 118.8219 119.7705 121.4077 118.822 119.7708 121.4072 119.2326 120.3355 120.4319 124.6558 106.3209 129.0233 120.2681 119.6052 120.1267 120.2679 119.6052 120.1269 119.9581 120.0208 120.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 13 13 7 7 13 13 19 19 4 4 19 19 3 3 6 6 3 3 5 5 4 4 17 17 4 4 18 18 1 1 11 11 1 1 10 10 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 10 10 25 25 11 11 26 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 7 7 13 13 4 4 4 4 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 11 2 3 5 6 5 6 1 2 1 2 8 17 8 17 9 18 9 18 12 20 12 20 12 21 12 21 14 22 14 22 15 23 15 23 9 24 9 24 8 24 8 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 91.7868 -91.7118 0.007 179.9871 179.9955 -0.0058 -0.0032 179.9955 -179.9892 -0.0102 0.0095 179.9885 179.9986 -0.0013 -0.0002 180.0 -179.9986 0.0015 0.0001 -179.9999 0.0001 -180.0 180.0 -0.0001 0.0001 180.0001 180.0 0.0 176.2472 -3.7668 -0.1506 179.8353 -176.2476 3.7673 0.1502 -179.835 0.0 -180.0001 -179.9999 0.0 -0.0001 180.0 179.9998 0.0 0.0503 179.9813 -179.9354 -0.0045 -0.0494 -179.9808 179.9355 0.004 0.0463 180.0095 -179.8844 0.0788 -0.0467 -180.0099 179.8844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:12,16,8,9,14,15,5,6,10,11,4,7,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s7;s7;s8s9;s1s2s3;s10;s11;s14s15;s5;s6;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316404 0.000000 2.271264 2.345692 0.000000 3.633499 3.004589 1.395210 0.000000 4.651921 4.382770 2.416332 1.394899 0.000000 4.318053 2.865231 2.416459 1.394994 2.416019 0.000000 1.398741 2.660886 3.547035 4.828289 5.961936 5.258173 0.000000 5.959946 5.345326 3.690966 2.416178 1.394913 2.789906 7.218889 0.000000 5.703115 4.191986 3.690961 2.416099 2.789676 1.394913 6.649467 2.416019 0.000000 2.386733 3.272225 4.347399 5.558628 6.702260 5.891577 1.376371 7.921772 7.248722 0.000000 2.386534 3.271429 4.346999 5.558169 6.701826 5.891316 1.376383 7.921425 7.248565 2.416100 0.000000 6.400178 5.268208 4.185037 2.789827 2.415802 2.416123 7.513089 1.394682 1.395007 8.158738 8.158525 0.000000 1.397075 1.225643 1.393121 2.512399 3.747953 2.964182 2.343451 4.925079 4.358323 3.158941 3.158483 5.170052 0.000000 3.658499 4.260368 5.660175 6.834790 8.032477 7.029962 2.383332 9.221335 8.362525 1.394915 2.789864 9.366821 4.386818 0.000000 3.658308 4.259825 5.659876 6.834458 8.032141 7.029825 2.383241 9.221086 8.362486 2.789689 1.394922 9.366715 4.386503 2.415900 0.000000 4.150597 4.676524 6.213214 7.390491 8.620741 7.534837 2.751856 9.806577 8.867069 2.415898 2.416102 9.915731 4.886203 1.394714 1.394887 0.000000 4.663804 4.917390 2.663010 2.163170 1.087027 3.406349 6.046341 2.146464 3.876629 6.808864 6.808348 3.395504 4.055135 8.176982 8.176551 8.781202 0.000000 4.115165 2.190202 2.718685 2.193328 3.421995 1.081209 4.801689 3.869018 2.104192 5.362752 5.362591 3.365707 2.720420 6.371420 6.371386 6.820005 4.338671 0.000000 2.321749 3.194269 1.017261 2.054029 2.553036 3.307926 3.717052 3.942020 4.468026 4.539597 4.539297 4.718144 2.049037 5.894703 5.894444 6.466444 2.358643 3.722836 0.000000 6.804392 6.380331 4.567587 3.400346 2.154173 3.875921 8.114503 1.086015 3.400160 8.825007 8.824648 2.153852 5.872646 10.154095 10.153822 10.757046 2.468522 4.954854 4.640984 0.000000 6.402199 4.599812 4.568562 3.400980 3.875894 2.155082 7.198606 3.399807 1.086219 7.729349 7.729279 2.153538 5.014280 8.733459 8.733516 9.194494 4.962836 2.410102 5.423626 4.296421 0.000000 2.628547 3.466868 4.241768 5.380487 6.441894 5.761346 2.150877 7.634793 7.069943 1.085371 3.399456 7.907699 3.252596 2.153869 3.875060 3.399631 6.525848 5.325440 4.394250 8.501128 7.584012 0.000000 2.628340 3.465613 4.241178 5.379781 6.441236 5.760986 2.150935 7.634293 7.069771 3.399468 1.085328 7.907434 3.251923 3.875192 2.153847 3.399797 6.525041 5.325249 4.393846 8.500610 7.583985 4.295500 0.000000 7.481930 6.265295 5.271156 3.875946 3.400084 3.400337 8.576457 2.153956 2.154207 9.201094 9.200924 1.086119 6.236006 10.388340 10.388279 10.933659 4.290261 4.251435 5.787460 2.480681 2.479846 8.933947 8.933761 0.000000 4.537331 5.025911 6.431361 7.555280 8.738527 7.704339 3.371021 9.895275 8.995019 2.154120 3.876019 10.009464 5.202068 1.086155 3.400244 2.154110 8.891333 7.029393 6.667987 10.822948 9.322963 2.481019 4.961347 11.008228 0.000000 4.537243 5.025255 6.431110 7.554967 8.738213 7.704318 3.371039 9.895095 8.995156 3.875871 2.154236 10.009507 5.201788 3.400158 1.086182 2.154155 8.890869 7.029516 6.667805 10.822734 9.323243 4.961242 2.481165 11.008344 4.297200 0.000000 5.236672 5.645794 7.283032 8.434656 9.684403 8.510977 3.837931 10.850108 9.816989 3.400118 3.400288 10.909473 5.941252 2.153950 2.154099 1.086075 9.863169 7.741961 7.552039 11.813716 10.080662 4.296685 4.296814 11.910644 2.480937 2.480910 0.000000 2.0646975 0.2106131 0.2048526 -9.95473 -9.90996 -9.90995 -9.90884 -9.90882 -9.90761 -9.90691 -9.90567 -9.90013 -9.89679 -9.89298 -1.04112 -0.95829 -0.88490 -0.79518 -0.78002 -0.70453 -0.69168 -0.68393 -0.67470 -0.60833 -0.57213 -0.56569 -0.55249 -0.52365 -0.50968 -0.48845 -0.45876 -0.44144 -0.43976 -0.41533 -0.40592 -0.40334 -0.39706 -0.39209 -0.38637 -0.37778 -0.36550 -0.34678 -0.33110 -0.31977 -0.31957 -0.31558 -0.30812 -0.28355 -0.26658 -0.23926 -0.23601 -0.22960 -0.22852 -0.19819 -0.04269 -0.04039 -0.03793 -0.03595 0.00882 0.06112 0.07397 0.09087 0.10046 0.11429 0.12066 0.13169 0.13583 0.13975 0.14000 0.14685 0.15131 0.15958 0.17347 0.17955 0.20263 0.21680 0.21981 0.22503 0.23095 0.24581 0.25412 0.26231 0.27196 0.27937 0.28444 0.28746 0.28777 0.29498 0.31112 0.32238 0.32863 0.33137 0.33241 0.35083 0.35881 0.35958 0.36735 0.36751 0.38070 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13225 0.85943 0.93947 0.89445 0.98675 1.17464 1.30880 0.17028 0.38072 0.48531 1.13247 0.85920 0.97346 0.84223 1.29567 1.05030 1.05990 0.40865 0.20990 0.38900 1.15905 0.83120 0.81996 0.73094 0.96667 0.99530 1.18909 0.10662 0.18271 0.47820 1.17433 0.81407 0.76925 0.25248 0.83818 0.95187 0.81721 -0.10355 -0.18642 0.19415 1.17429 0.81411 0.74713 0.52485 0.92063 0.93039 0.80453 0.08980 0.18436 0.26147 1.17429 0.81408 0.75128 0.53122 0.96051 0.92207 0.77386 0.08330 0.09533 0.23710 1.17436 0.81392 0.77754 0.27097 0.76839 0.82635 0.97998 -0.02383 0.13663 -0.14570 1.17438 0.81414 0.75736 0.49923 0.93129 0.93419 0.75792 0.06391 0.03157 0.23911 1.17439 0.81408 0.75626 0.52354 0.92523 0.94779 0.74826 -0.03593 0.14333 0.24323 1.17432 0.81405 0.75456 0.51482 0.90884 0.80284 0.93827 0.09404 0.20894 0.15320 1.17432 0.81405 0.75457 0.51479 0.90885 0.80282 0.93827 0.09403 0.20899 0.15312 1.17436 0.81416 0.75430 0.51000 0.94210 0.91860 0.77067 0.13724 -0.01344 0.24655 1.17444 0.81433 0.79784 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AuxInfo=1/0/N:12,16,8,9,14,15,5,6,10,11,4,7,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s7;s7;s8s9;s1s2s3;s10;s11;s14s15;s5;s6;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376473 0.000000 2.252577 2.375010 0.000000 3.647689 3.043392 1.423462 0.000000 4.630806 4.437361 2.427956 1.420615 0.000000 4.417699 2.971378 2.496979 1.419759 2.458753 0.000000 1.432092 2.822145 3.594336 4.923534 6.012570 5.467712 0.000000 5.972081 5.440882 3.728160 2.452635 1.409292 2.836496 7.318619 0.000000 5.806503 4.333931 3.767036 2.441569 2.816051 1.411506 6.879185 2.439733 0.000000 2.447683 3.494902 4.438533 5.706921 6.799833 6.169797 1.408352 8.076989 7.556432 0.000000 2.447725 3.493750 4.438062 5.706163 6.799205 6.168748 1.408353 8.076203 7.555303 2.461897 0.000000 6.475827 5.408086 4.258704 2.836599 2.449222 2.461742 7.700967 1.414496 1.413663 8.416425 8.415416 0.000000 1.432841 1.248824 1.381501 2.518550 3.751121 3.041337 2.453804 4.961168 4.448266 3.312606 3.312034 5.251390 0.000000 3.734609 4.562525 5.790062 7.041852 8.178325 7.400351 2.428786 9.442825 8.781553 1.413063 2.833314 9.719684 4.585093 0.000000 3.734636 4.561642 5.789702 7.041239 8.177804 7.399476 2.428788 9.442153 8.780582 2.833317 1.413062 9.718811 4.584679 2.449709 0.000000 4.235641 5.013167 6.360508 7.623490 8.788164 7.945697 2.805083 10.057650 9.335140 2.452162 2.452160 10.310871 5.105318 1.414638 1.414639 0.000000 4.578485 4.933984 2.638197 2.185923 1.097578 3.452849 6.008257 2.175848 3.913628 6.804970 6.804586 3.442655 4.017825 8.197719 8.197401 8.813290 0.000000 4.185440 2.255766 2.744435 2.178298 3.446352 1.092002 4.999483 3.928474 2.185929 5.640125 5.638972 3.454498 2.752892 6.761359 6.760396 7.258508 4.352281 0.000000 2.258015 3.216818 1.022541 2.100632 2.569183 3.392904 3.690106 3.974962 4.541943 4.543443 4.543342 4.787030 2.034688 5.913476 5.913399 6.492500 2.330502 3.754237 0.000000 6.792771 6.473150 4.596264 3.442003 2.169272 3.931963 8.181211 1.095490 3.436403 8.941845 8.941142 2.181860 5.899904 10.328030 10.327422 10.956770 2.496035 5.023924 4.659342 0.000000 6.536660 4.761518 4.656061 3.430564 3.911797 2.165288 7.476157 3.434375 1.095756 8.095764 8.094505 2.177470 5.124241 9.235625 9.234521 9.756782 5.009375 2.505814 5.509025 4.345360 0.000000 2.664656 3.614003 4.296193 5.481299 6.500842 5.972261 2.170681 7.742415 7.305552 1.094427 3.445280 8.102995 3.352848 2.192339 3.927557 3.452322 6.498725 5.525476 4.381780 8.576134 7.868635 0.000000 2.664729 3.612041 4.295341 5.479914 6.499689 5.970356 2.170686 7.740975 7.303496 3.445282 1.094427 8.101152 3.351857 3.927554 2.192333 3.452317 6.498022 5.523404 4.381601 8.574847 7.866354 4.334946 0.000000 7.569056 6.422779 5.353580 3.931567 3.442156 3.452252 8.782740 2.182723 2.183001 9.481658 9.480592 1.094972 6.330256 10.774363 10.773425 11.366813 4.347643 4.358757 5.862576 2.518824 2.513770 9.148884 9.146940 0.000000 4.617407 5.332452 6.569715 7.775325 8.896903 8.093644 3.422415 10.134214 9.441224 2.173879 3.928640 10.387100 5.403869 1.095328 3.443139 2.180910 8.920208 7.441672 6.693362 11.012654 9.859776 2.524576 5.022858 11.423194 0.000000 4.617445 5.331110 6.569150 7.774337 8.896049 8.092224 3.422417 10.133101 9.439617 3.928643 2.173877 10.385647 5.403245 3.443140 1.095328 2.180912 8.919687 7.440118 6.693238 11.011640 9.857938 5.022862 2.524566 11.421621 4.349688 0.000000 5.330748 6.009130 7.448557 8.695914 9.876513 8.965929 3.900359 11.136163 10.342635 3.443616 3.443615 11.355399 6.177672 2.179731 2.179734 1.095277 9.908552 8.232516 7.587250 12.044299 10.715334 4.359405 4.359402 12.402074 2.512382 2.512388 0.000000 2.0998991 0.1976145 0.1932382 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6085 LenP2D= 20267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.99D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.950354492053 -705.862101477127 0.088253014926 -706.158792044899 -0.296690567772 -706.188643159078 -0.029851114180 -706.264519528274 -0.075876369195 -706.272191669524 -0.007672141250 -706.272740818379 -0.000549148855 -706.272805397951 -0.000064579571 -706.272809426072 -0.000004028122 -706.273000905224 -0.000191479152 -706.273001003592 -0.000000098367 -706.273001190245 -0.000000186653 -706.273001311895 -0.000000121649 -706.273001325678 -0.000000013783 -706.273001327046 -0.000000001368 -706.273001327071 -0.000000000025 -706.273001327074 -0.000000000003 -706.273001327 17 7.037713087025e+02 -3.595025467759e+03 1.210842931149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.97068274e-02 -6.75554302e-01 5.87523905e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013966615 -0.021247871 0.000045074 0.005758747 0.036873135 -0.000006318 0.021647732 -0.016556952 -0.000002488 0.010939285 0.011852992 0.000038980 -0.004483823 -0.014507189 -0.000017871 -0.005119906 0.025660622 -0.000003715 -0.005029066 -0.005839185 -0.000023235 -0.005054955 -0.005875045 0.000008282 -0.003011265 0.001950945 -0.000010585 0.005900003 0.001427553 0.021395439 0.005995547 0.001440987 -0.021353407 -0.016227789 0.006815984 -0.000005322 -0.028766067 -0.021599441 -0.000024121 0.005806407 0.001751859 0.009980225 0.005874309 0.001799562 -0.009898355 0.012238672 0.005768812 -0.000111275 0.002473163 -0.006989254 0.000001290 0.011007852 -0.002996379 -0.000004919 0.004200374 -0.004890322 0.000003490 -0.004420165 -0.004564202 -0.000000398 0.000138383 0.006113101 0.000004665 -0.005113208 -0.001788049 0.003915763 -0.005129839 -0.001797497 -0.003933920 -0.006373625 0.001964190 0.000002390 0.002486282 0.001195968 0.005557795 0.002467608 0.001184444 -0.005550481 0.005761960 0.002851231 -0.000006982 0.036873135 0.009746278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.285523117589 -706.285547839213 -0.000024721624 -706.285547655298 0.000000183914 -706.285547910254 -0.000000254956 -706.285547923112 -0.000000012858 -706.285547929083 -0.000000005971 -706.285547929172 -0.000000000089 -706.285547929159 0.000000000013 -706.285547929 8 7.027731442540e+02 -3.554874597504e+03 1.191375117091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810797 -18.759994 -14.053881 -10.058824 -9.971854 -9.962684 -9.916189 -9.916182 -9.915640 -9.915635 -9.914936 -9.913394 -9.913165 -9.909590 -9.906278 -9.904426 -1.018772 -0.944314 -0.881426 -0.784941 -0.774363 -0.699291 -0.686170 -0.681611 -0.671828 -0.603980 -0.569787 -0.560199 -0.549319 -0.522144 -0.507121 -0.483186 -0.455421 -0.443314 -0.430519 -0.413143 -0.401329 -0.401190 -0.395685 -0.390304 -0.384665 -0.377745 -0.363581 -0.341537 -0.329472 -0.324009 -0.318700 -0.316155 -0.308808 -0.281656 -0.263216 -0.242449 -0.234632 -0.230813 -0.224656 -0.201439 -0.049615 -0.045326 -0.044424 -0.042157 0.001019 0.054281 0.061580 0.083587 0.094409 0.101094 0.109694 0.126424 0.128772 0.134408 0.135048 0.143143 0.144231 0.154641 0.161327 0.170970 0.187858 0.208944 0.215073 0.216122 0.220359 0.243344 0.247573 0.255477 0.269273 0.270129 0.273903 0.283750 0.285202 0.288137 0.302237 0.325048 0.325587 0.328024 0.330309 0.348800 0.350091 0.354621 0.360723 0.367136 0.369020 0.380535 0.383703 0.389671 0.393391 0.397804 0.400302 0.401027 0.419773 0.424807 0.431649 0.436492 0.446885 0.450227 0.473029 0.473624 0.479057 0.480826 0.515479 0.547155 0.572868 0.578448 0.586879 0.603144 0.606910 0.615192 0.619774 0.627982 0.651278 0.657641 0.668461 0.695659 0.701703 0.724847 0.745653 0.774420 0.820330 0.840987 0.874474 0.878234 0.906114 0.909484 0.910457 0.923944 0.933504 0.953423 0.960254 0.997920 1.010446 1.024524 1.037590 1.086150 1.106936 1.132460 1.160236 1.181656 1.227811 1.235992 1.275276 1.289486 1.351495 1.429707 1.472026 1.485106 1.695470 1.744189 22.260315 22.308401 22.371822 22.508126 22.539468 22.549507 22.553240 22.622049 22.627728 22.651565 22.669146 22.759537 22.765899 31.485479 41.531981 41.542431 29.115658 29.117038 22.044415 15.959296 15.957117 15.957325 15.954700 15.957204 15.954686 15.955297 15.954927 15.956330 15.956231 15.955901 15.956208 15.954639 2.425951 2.764419 2.048442 1.542916 1.560576 1.708809 1.615628 1.605761 1.764408 1.781113 1.454037 1.469033 1.659073 1.609858 1.491201 1.297583 1.326730 1.395399 1.433721 1.798287 1.404736 1.470529 1.498778 1.493607 1.188555 1.268011 1.913575 1.205874 1.294924 1.396115 1.394552 1.549971 1.380261 1.471224 2.352481 2.213583 1.149488 1.139074 1.590070 1.551248 1.783204 1.424402 1.531934 1.374460 2.147144 1.900299 1.953694 1.635088 1.312754 1.750391 1.705146 1.147623 1.184919 1.232267 1.151782 1.511290 1.279777 1.335926 1.777768 1.703881 1.983050 1.598862 0.908856 1.567455 1.018338 1.098759 1.236929 1.908177 1.247790 1.953418 1.385321 1.274920 1.411093 1.364227 1.666631 1.290152 1.550586 1.354912 1.336141 1.994022 1.727885 1.667307 1.712566 1.373430 1.581773 1.578978 1.802477 1.507155 1.545245 1.719917 1.798235 2.127653 1.927825 2.209195 2.174097 2.352653 1.565032 2.072869 1.644339 2.038480 1.761742 1.903345 2.892009 2.356988 2.215420 2.050574 2.096693 2.411851 2.245409 3.309540 3.119443 1.681727 1.953150 2.051105 2.242036 2.960907 3.017006 2.232375 2.630913 2.764737 2.832741 2.657830 2.861574 2.767578 2.917850 2.878816 2.952364 2.798160 2.940897 2.962600 2.890088 2.757432 2.978735 2.912893 3.075054 2.754616 2.661083 2.606578 2.497679 2.638997 2.727868 2.941084 2.720373 2.629636 3.092210 3.366907 2.930165 3.316221 5.033802 5.408457 57.408519 57.406898 57.397057 57.405135 57.408262 57.406230 57.406108 57.393161 57.391947 57.395110 57.396058 57.381736 57.381240 80.072557 105.843587 105.844305 7.027731442540D+02 PT1056.200S 2017-06-13T08:30:47.000+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 O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.332107 -0.220781 -0.459734 0.478428 -0.451547 -0.343040 0.421377 -0.203093 -0.240172 -0.363880 -0.363814 -0.254538 0.210046 -0.201454 -0.201508 -0.245492 0.229777 0.304653 0.325263 0.232365 0.233276 0.253526 0.253568 0.232546 0.235192 0.235162 0.235979 0.00000 -9.96268 -9.91619 -9.91618 -9.91564 -9.91563 -9.91494 -9.91339 -9.91316 -9.90959 -9.90628 -9.90443 -1.01877 -0.94431 -0.88143 -0.78494 -0.77436 -0.69929 -0.68617 -0.68161 -0.67183 -0.60398 -0.56979 -0.56020 -0.54932 -0.52214 -0.50712 -0.48319 -0.45542 -0.44331 -0.43052 -0.41314 -0.40133 -0.40119 -0.39568 -0.39030 -0.38466 -0.37774 -0.36358 -0.34154 -0.32947 -0.32401 -0.31870 -0.31615 -0.30881 -0.28166 -0.26322 -0.24245 -0.23463 -0.23081 -0.22466 -0.20144 -0.04962 -0.04533 -0.04442 -0.04216 0.00102 0.05428 0.06158 0.08359 0.09441 0.10109 0.10969 0.12642 0.12877 0.13441 0.13505 0.14314 0.14423 0.15464 0.16133 0.17097 0.18786 0.20894 0.21507 0.21612 0.22036 0.24334 0.24757 0.25548 0.26927 0.27013 0.27390 0.28375 0.28520 0.28814 0.30224 0.32505 0.32559 0.32802 0.33031 0.34880 0.35009 0.35462 0.36072 0.36714 0.36902 0.38054 0.38370 0.38967 0.39339 0.39780 0.40030 0.40103 0.41977 0.42481 0.43165 0.43649 0.44688 0.45023 0.47303 0.47362 0.47906 0.48083 0.51548 0.54716 0.57287 0.57845 0.58688 0.60314 0.60691 0.61519 0.61977 0.62798 0.65128 0.65764 0.66846 0.69566 0.70170 0.72485 0.74565 0.77442 0.82033 0.84099 0.87447 0.87823 0.90611 0.90948 0.91046 0.92394 0.93350 0.95342 0.96025 0.99792 1.01045 1.02452 1.03759 1.08615 1.10694 1.13246 1.16024 1.18166 1.22781 1.23599 1.27528 1.28949 1.35150 1.42971 1.47203 1.48511 1.69547 1.74419 22.26031 22.30840 22.37182 22.50813 22.53947 22.54951 22.55324 22.62205 22.62773 22.65156 22.66915 22.75954 22.76590 31.48548 41.53198 41.54243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81080 -18.75999 -14.05388 -10.05882 -9.97185 -9.96268 -9.91619 -9.91618 -9.91564 -9.91563 -9.91494 -9.91339 -9.91316 -9.90959 -9.90628 -9.90443 -1.01877 -0.94431 -0.88143 -0.78494 -0.77436 -0.69929 -0.68617 -0.68161 -0.67183 -0.60398 -0.56979 -0.56020 -0.54932 -0.52214 -0.50712 -0.48319 -0.45542 -0.44331 -0.43052 -0.41314 -0.40133 -0.40119 -0.39568 -0.39030 -0.38466 -0.37774 -0.36358 -0.34154 -0.32947 -0.32401 -0.31870 -0.31615 -0.30881 -0.28166 -0.26322 -0.24245 -0.23463 -0.23081 -0.22466 -0.20144 -0.04962 -0.04533 -0.04442 -0.04216 0.00102 0.05428 0.06158 0.08359 0.09441 0.10109 0.10969 0.12642 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85939 0.94093 0.90731 0.97221 1.15979 1.30707 0.19672 0.39735 0.49624 1.13253 0.85915 0.97657 0.85147 1.28632 1.03066 1.06511 0.41754 0.21661 0.39622 1.15907 0.83119 0.82067 0.73738 0.96291 0.99211 1.18407 0.11156 0.18227 0.47556 1.17440 0.81413 0.76727 0.29804 0.81306 0.94627 0.80865 -0.09997 -0.20675 0.20220 1.17434 0.81413 0.74757 0.54529 0.91403 0.91841 0.79538 0.09989 0.16487 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0.24051 0.51556 0.25457 0.51531 0.25454 0.51531 0.25454 0.51542 0.25352 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.369330 -0.232192 -0.456819 0.482703 -0.439610 -0.345015 0.421269 -0.195518 -0.213111 -0.352790 -0.352718 -0.255516 0.216447 -0.197581 -0.197604 -0.238956 0.223005 0.297106 0.334248 0.227462 0.227877 0.247705 0.247700 0.229870 0.230150 0.230151 0.231067 0.00000 -2.39549995e-03 -7.82639712e-01 2.69684001e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0061 -1.9893 0.0007 1.9893 -73.2513 -91.4902 -89.6248 4.0149 0.0008 -0.0055 11.5375 -6.7014 -4.8360 4.0149 0.0008 -0.0055 17.9147 -17.3802 -0.0201 -36.5539 18.7701 -0.0115 42.0880 -3.5837 -0.0053 0.0093 -5847.7988 -449.4581 -318.8009 139.7919 0.0435 3.1336 0.0776 -0.0697 0.1000 -1171.9409 -1175.0894 -154.3070 -0.0649 -0.0246 11.9877 0 -706.2855479 8.813E-9 3.901E-5 8.5778333,-4.982358,-3.5954753,2.9849641,0.0006272,-0.0040528 C01 [X(C13H11N1O2)] -0.0023955 -0.7826397 0.0002697 @ 0.000048227 -0.000051789 0.000014412 -0.000007455 -0.000086519 0.000017269 -0.000159230 -0.000066063 0.000010771 0.000048466 0.000011499 0.000003930 0.000034352 0.000026980 0.000000086 0.000027586 -0.000083524 -0.000000192 -0.000059035 0.000027451 0.000001415 -0.000002005 0.000012278 -0.000000641 0.000023285 0.000040230 -0.000000290 0.000002440 0.000016060 0.000002036 0.000001307 0.000017768 -0.000002167 -0.000058787 -0.000031221 -0.000000036 0.000051005 0.000195410 -0.000047081 -0.000004211 0.000005735 0.000022092 -0.000005338 0.000005101 -0.000022433 0.000036418 -0.000022262 0.000000433 -0.000006613 -0.000038428 0.000000182 -0.000006463 0.000039193 0.000000034 0.000025860 -0.000009795 0.000000080 -0.000001187 -0.000035776 0.000000000 0.000004569 0.000006991 0.000000123 0.000007052 -0.000007516 0.000037777 0.000007279 -0.000007164 -0.000038137 -0.000021055 -0.000010759 0.000000251 -0.000000781 0.000005602 0.000013979 -0.000000882 0.000005699 -0.000013832 0.000015195 0.000034820 -0.000000059 202.1445999999999 AuxInfo=1/0/N:12,16,8,9,14,15,5,6,10,11,4,7,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s7;s7;s8s9;s1s2s3;s10;s11;s14s15;s5;s6;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078644 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:12,16,8,9,14,15,5,6,10,11,4,7,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s7;s7;s8s9;s1s2s3;s10;s11;s14s15;s5;s6;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4863.inp" -scrdir="/scratch/" chk=000078644-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 000078644 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000195 0.000039 0.002837 0.000878 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.546557e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.4407834720 182 428 182 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 202.1445999999999 AuxInfo=1/0/N:12,16,8,9,14,15,5,6,10,11,4,7,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s7;s7;s8s9;s1s2s3;s10;s11;s14s15;s5;s6;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376473 0.000000 2.252578 2.375010 0.000000 3.647689 3.043392 1.423462 0.000000 4.630806 4.437361 2.427955 1.420615 0.000000 4.417699 2.971377 2.496978 1.419759 2.458753 0.000000 1.432092 2.822145 3.594337 4.923534 6.012570 5.467712 0.000000 5.972081 5.440882 3.728160 2.452635 1.409292 2.836495 7.318619 0.000000 5.806503 4.333931 3.767035 2.441569 2.816051 1.411507 6.879185 2.439732 0.000000 2.447683 3.494902 4.438533 5.706920 6.799833 6.169797 1.408352 8.076988 7.556432 0.000000 2.447725 3.493750 4.438063 5.706164 6.799205 6.168749 1.408353 8.076203 7.555303 2.461897 0.000000 6.475827 5.408086 4.258703 2.836598 2.449222 2.461742 7.700967 1.414496 1.413663 8.416424 8.415416 0.000000 1.432841 1.248824 1.381501 2.518550 3.751121 3.041337 2.453804 4.961168 4.448266 3.312606 3.312034 5.251390 0.000000 3.734608 4.562525 5.790062 7.041852 8.178325 7.400351 2.428786 9.442825 8.781554 1.413064 2.833314 9.719684 4.585092 0.000000 3.734636 4.561642 5.789702 7.041239 8.177803 7.399476 2.428788 9.442153 8.780582 2.833318 1.413062 9.718810 4.584679 2.449709 0.000000 4.235641 5.013167 6.360508 7.623490 8.788164 7.945697 2.805083 10.057650 9.335140 2.452163 2.452160 10.310871 5.105318 1.414638 1.414639 0.000000 4.578484 4.933984 2.638197 2.185923 1.097578 3.452849 6.008256 2.175848 3.913628 6.804970 6.804586 3.442655 4.017825 8.197719 8.197401 8.813289 0.000000 4.185440 2.255765 2.744435 2.178298 3.446352 1.092003 4.999483 3.928475 2.185930 5.640125 5.638972 3.454498 2.752892 6.761358 6.760396 7.258508 4.352281 0.000000 2.258015 3.216818 1.022541 2.100632 2.569183 3.392904 3.690106 3.974962 4.541943 4.543443 4.543342 4.787029 2.034688 5.913476 5.913399 6.492500 2.330501 3.754237 0.000000 6.792771 6.473150 4.596264 3.442003 2.169273 3.931963 8.181211 1.095490 3.436402 8.941845 8.941143 2.181860 5.899905 10.328030 10.327422 10.956771 2.496036 5.023925 4.659342 0.000000 6.536660 4.761518 4.656060 3.430564 3.911798 2.165288 7.476156 3.434375 1.095756 8.095764 8.094505 2.177470 5.124241 9.235625 9.234521 9.756782 5.009375 2.505814 5.509025 4.345360 0.000000 2.664656 3.614002 4.296193 5.481299 6.500842 5.972261 2.170681 7.742415 7.305552 1.094426 3.445280 8.102995 3.352848 2.192338 3.927557 3.452321 6.498724 5.525475 4.381780 8.576135 7.868635 0.000000 2.664729 3.612041 4.295342 5.479914 6.499689 5.970355 2.170686 7.740975 7.303496 3.445282 1.094427 8.101152 3.351857 3.927554 2.192333 3.452317 6.498021 5.523404 4.381601 8.574848 7.866354 4.334946 0.000000 7.569056 6.422778 5.353579 3.931566 3.442156 3.452251 8.782739 2.182722 2.183001 9.481657 9.480591 1.094972 6.330256 10.774362 10.773424 11.366813 4.347644 4.358757 5.862576 2.518823 2.513770 9.148883 9.146939 0.000000 4.617406 5.332452 6.569716 7.775325 8.896903 8.093644 3.422415 10.134214 9.441224 2.173879 3.928640 10.387100 5.403869 1.095327 3.443139 2.180909 8.920208 7.441672 6.693362 11.012654 9.859776 2.524576 5.022858 11.423193 0.000000 4.617445 5.331110 6.569150 7.774337 8.896049 8.092223 3.422416 10.133101 9.439618 3.928644 2.173877 10.385647 5.403245 3.443140 1.095327 2.180912 8.919687 7.440118 6.693238 11.011640 9.857938 5.022861 2.524566 11.421621 4.349687 0.000000 5.330748 6.009130 7.448557 8.695914 9.876513 8.965929 3.900359 11.136162 10.342635 3.443616 3.443615 11.355398 6.177672 2.179731 2.179734 1.095276 9.908551 8.232515 7.587250 12.044299 10.715334 4.359405 4.359402 12.402073 2.512382 2.512388 0.000000 C13H11NO2 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 0 202.1445999999999 AuxInfo=1/0/N:12,16,8,9,14,15,5,6,10,11,4,7,13,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:27OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s4;s1;s5;s6;s7;s7;s8s9;s1s2s3;s10;s11;s14s15;s5;s6;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0998989 0.1976145 0.1932382 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= 7021 NPrTT= 36415 LenC2= 6085 LenP2D= 20267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.99D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 175 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.980881113993 -705.842066579392 0.138814534601 -706.165937647548 -0.323871068157 -706.213850340280 -0.047912692732 -706.273199275536 -0.059348935256 -706.284770143623 -0.011570868087 -706.285427559710 -0.000657416087 -706.285481169049 -0.000053609339 -706.285488725962 -0.000007556913 -706.285551126732 -0.000062400770 -706.285550695826 0.000000430906 -706.285551443982 -0.000000748155 -706.285551491304 -0.000000047322 -706.285551529035 -0.000000037731 -706.285551532152 -0.000000003117 -706.285551532151 0.000000000000 -706.285551532194 -0.000000000042 -706.285551532 17 7.027731255436e+02 -3.554874529103e+03 1.191375068556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741850. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.40D-15 1.19D-09 XBig12= 4.35D+02 1.24D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 9.12D+01 2.33D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 5.05D-01 1.13D-01. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 3.32D-04 1.99D-03. 66 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 7.84D-08 3.17D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 5.17D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 8.10D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.413 -11.375 116.817 0.027 0.009 102.571 389.988 -34.009 250.357 0.074 0.005 194.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.300S 2017-06-13T08:35:59.000+02:00 -18.81080 -18.75999 -14.05388 -10.05882 -9.97185 -9.96268 -9.91619 -9.91618 -9.91564 -9.91564 -9.91494 -9.91339 -9.91317 -9.90959 -9.90628 -9.90443 -1.01877 -0.94431 -0.88143 -0.78494 -0.77436 -0.69929 -0.68617 -0.68161 -0.67183 -0.60398 -0.56979 -0.56020 -0.54932 -0.52214 -0.50712 -0.48319 -0.45542 -0.44331 -0.43052 -0.41314 -0.40133 -0.40119 -0.39568 -0.39030 -0.38466 -0.37774 -0.36358 -0.34154 -0.32947 -0.32401 -0.31870 -0.31616 -0.30881 -0.28166 -0.26322 -0.24245 -0.23463 -0.23081 -0.22466 -0.20144 -0.04962 -0.04533 -0.04442 -0.04216 0.00102 0.05428 0.06158 0.08359 0.09441 0.10109 0.10969 0.12642 0.12877 0.13441 0.13505 0.14314 0.14423 0.15464 0.16133 0.17097 0.18786 0.20894 0.21507 0.21612 0.22036 0.24334 0.24757 0.25548 0.26927 0.27013 0.27390 0.28375 0.28520 0.28814 0.30224 0.32505 0.32559 0.32802 0.33031 0.34880 0.35009 0.35462 0.36072 0.36714 0.36902 0.38053 0.38370 0.38967 0.39339 0.39780 0.40030 0.40103 0.41977 0.42481 0.43165 0.43649 0.44689 0.45023 0.47303 0.47362 0.47906 0.48082 0.51548 0.54716 0.57287 0.57845 0.58688 0.60314 0.60691 0.61519 0.61977 0.62798 0.65128 0.65764 0.66846 0.69566 0.70170 0.72485 0.74565 0.77442 0.82033 0.84099 0.87447 0.87823 0.90611 0.90948 0.91046 0.92394 0.93350 0.95342 0.96025 0.99792 1.01045 1.02452 1.03759 1.08615 1.10693 1.13246 1.16023 1.18166 1.22781 1.23599 1.27528 1.28949 1.35149 1.42971 1.47203 1.48511 1.69547 1.74419 22.26031 22.30840 22.37182 22.50813 22.53947 22.54951 22.55324 22.62205 22.62773 22.65156 22.66915 22.75954 22.76590 31.48548 41.53198 41.54243 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.369325 -0.232185 -0.456812 0.482692 -0.439610 -0.345013 0.421253 -0.195519 -0.213108 -0.352785 -0.352710 -0.255516 0.216434 -0.197582 -0.197603 -0.238955 0.223005 0.297107 0.334247 0.227463 0.227876 0.247705 0.247700 0.229871 0.230151 0.230151 0.231067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.369325 -0.232185 -0.122565 0.482692 -0.216604 -0.047906 0.421253 0.031944 0.014768 -0.105080 -0.105010 -0.025645 0.216434 0.032569 0.032548 -0.007888 0.00000 5.63756030e-05 -7.82646225e-01 9.14907560e-04 2.42412707e+02 -1.13748872e+01 1.16817228e+02 2.69580179e-02 9.20812335e-03 1.02570845e+02 -38.1692 -7.6119 -0.0007 0.0002 0.0007 5.2692 13.8572 29.0282 54.5965 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 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 -38.1686 28.5606 54.5712 59.6820 88.3332 153.5146 223.6518 248.8184 267.0157 338.9037 383.8451 408.2064 408.5169 480.4972 509.8170 509.8638 610.3162 612.8254 629.0732 644.2373 671.7741 690.7301 692.7894 697.7194 767.1856 776.8604 780.1434 833.8040 842.2777 857.5176 914.9949 915.7667 939.0494 967.6867 972.6949 985.1266 989.4160 992.4755 997.1159 1018.6887 1028.3337 1073.6684 1089.9120 1135.0458 1163.4060 1171.2893 1173.4002 1186.4606 1190.3527 1260.5097 1302.9817 1325.8187 1383.9998 1385.8238 1433.5851 1440.3495 1471.5637 1486.0845 1516.3274 1600.6355 1604.1777 1605.1493 1618.7815 1693.1984 3114.5881 3132.7379 3133.8314 3142.8597 3145.7399 3156.9728 3166.3440 3166.5740 3175.4466 3188.5760 3540.5065 4.4413 5.5056 5.6625 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