Gaussian 09 GINC-KIMIK2033 CBGUSER 000276365 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:2,3,4,12,13,5,10,11,6,7,8,9,1/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s6s8;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9378.inp" -scrdir="/scratch/" chk=000276365.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 000276365 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 9 3 4 14 15 5 16 17 6 18 19 7 20 21 9 22 23 8 10 9 11 12 24 13 25 13 26 27 1.2101 1.5351 1.5366 1.1082 1.1086 1.537 1.1092 1.108 1.5321 1.1093 1.1082 1.5041 1.1121 1.1099 1.5151 1.1092 1.1105 1.4055 1.4044 1.4996 1.3992 1.3963 1.0884 1.3969 1.0894 1.3991 1.0894 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 8 7 7 9 1 1 6 7 7 12 8 8 13 10 10 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 10 10 9 11 11 6 8 8 12 24 24 13 25 25 13 26 26 12 27 27 113.9095 109.7921 108.4719 110.2971 108.9324 105.0379 114.153 108.5709 110.0133 108.4515 109.7215 105.5557 113.269 110.1838 109.4248 109.6498 108.4844 105.5237 112.3802 110.2187 109.2115 110.264 109.9841 104.4837 112.7215 109.9787 110.3683 108.8592 109.1261 105.5228 120.941 120.1639 118.8949 119.8838 120.6506 119.4655 121.6711 122.4219 115.9039 120.4053 119.8028 119.7916 119.9548 120.0477 119.9962 120.3102 119.8276 119.8619 119.7794 120.0686 120.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 4 4 22 22 23 23 5 5 10 10 5 5 8 8 7 7 11 11 7 7 9 9 7 7 24 24 8 8 25 25 10 10 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 10 8 10 8 10 1 8 1 8 1 8 9 11 9 11 12 24 12 24 1 6 1 6 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 -75.4162 163.4805 48.4273 48.8344 -72.2689 172.678 163.0983 41.995 -73.0582 103.8102 -19.4248 -135.0188 -20.1685 -143.4035 101.0025 -134.9601 101.8049 -13.7891 83.0667 -40.3557 -154.5974 -155.7638 80.8137 -33.4279 -40.9336 -164.3561 81.4023 -59.2991 179.0249 63.0025 64.2296 -57.4464 -173.4689 179.0016 57.3256 -58.6969 -85.6435 94.508 37.7537 -142.0948 152.4589 -27.3897 131.3618 -49.2567 -106.3304 73.0511 8.3643 -172.2541 1.0681 -179.0285 -179.0814 0.822 179.2584 -0.5393 -0.5932 179.609 -86.9465 93.677 93.1489 -86.2275 -0.4737 179.1061 179.4301 -0.9901 0.0181 -179.7914 179.8159 0.0064 -0.1131 179.7199 -179.6932 0.1398 0.3401 -179.4928 -179.8505 0.3167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 5671 NPrTT= 28756 LenC2= 5450 LenP2D= 19265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.54D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00402 0.00553 0.00944 0.01198 0.01537 0.01806 0.02077 0.02095 0.02115 0.02118 0.02119 0.02130 0.02497 0.02936 0.03714 0.03989 0.04317 0.04577 0.04687 0.05115 0.05233 0.05824 0.06726 0.07795 0.08480 0.08660 0.09075 0.09191 0.09240 0.09771 0.10845 0.12588 0.12840 0.14356 0.15317 0.15988 0.16000 0.16005 0.16008 0.20522 0.21991 0.22677 0.22940 0.23732 0.24629 0.25222 0.27845 0.28159 0.28820 0.29182 0.30745 0.31459 0.32406 0.32552 0.32619 0.32624 0.32678 0.32730 0.32748 0.32789 0.32856 0.33121 0.33803 0.34881 0.34936 0.35011 0.35142 0.40543 0.41595 0.44868 0.45756 0.46025 0.47926 0.87119 RFO step: Lambda=-8.79504200D-08. 1 2 3 0.00207813 0.00000267 0.00000000 0.00000658 0.00000630 0.00000630 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38373 2.93662 2.94284 2.09619 2.09369 2.95039 2.09543 2.09555 2.94203 2.09160 2.09160 2.88145 2.09122 2.09104 2.88139 2.09896 2.08833 2.69083 2.67936 2.86261 2.67365 2.67042 2.07322 2.67005 2.07208 2.67041 2.07063 2.07012 2.03291 1.90737 1.86312 1.91283 1.89017 1.84800 2.04800 1.87234 1.90444 1.86924 1.90340 1.85695 2.00053 1.91451 1.90990 1.91369 1.86352 1.85564 2.00753 1.89845 1.87790 1.92549 1.88952 1.85865 1.97768 1.89031 1.93519 1.88688 1.88716 1.88395 2.12205 2.10029 2.06073 2.08488 2.10623 2.09195 2.13170 2.12479 2.02637 2.11972 2.07451 2.08894 2.10138 2.08996 2.09172 2.09183 2.09461 2.09673 2.08641 2.09545 2.10132 -1.20615 2.97398 0.96901 0.97269 -1.13036 -3.13533 2.96384 0.86078 -1.14419 1.72193 -0.43945 -2.46890 -0.45413 -2.61551 1.63823 -2.46246 1.65934 -0.37010 1.35011 -0.81929 -2.82614 -2.82840 1.28539 -0.72146 -0.82557 -2.99497 1.28137 -0.99783 -3.09118 1.12797 1.16399 -0.92937 -2.99340 -3.11581 1.07402 -0.99001 -1.42934 1.69578 0.72577 -2.43230 2.75328 -0.40479 2.21506 -0.89962 -1.97281 1.19570 0.06263 -3.05205 -0.00750 3.11760 -3.13298 -0.00787 -3.12476 0.02363 0.00092 -3.13387 -1.44266 1.67214 1.71528 -1.45311 0.01292 3.13745 3.13796 -0.02069 0.00107 -3.13492 3.13580 -0.00019 -0.01076 3.12680 -3.13528 0.00228 0.00382 -3.13373 3.13980 0.00226 0.00011 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00006 0.00002 -0.00006 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -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 0.00018 0.00005 0.00031 -0.00008 -0.00004 0.00027 -0.00001 -0.00007 0.00019 -0.00006 -0.00004 -0.00006 -0.00003 -0.00001 0.00017 -0.00010 -0.00011 -0.00010 0.00009 -0.00025 0.00012 -0.00004 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00033 -0.00020 0.00029 0.00011 0.00012 0.00007 -0.00031 0.00015 0.00019 -0.00044 0.00019 0.00026 -0.00030 -0.00001 0.00011 -0.00025 0.00042 0.00006 0.00051 -0.00049 -0.00024 -0.00002 -0.00007 0.00030 -0.00129 0.00025 0.00007 0.00053 0.00001 0.00050 0.00012 -0.00007 -0.00006 0.00021 0.00004 -0.00027 -0.00011 0.00030 -0.00025 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00138 -0.00072 -0.00119 -0.00167 -0.00100 -0.00148 -0.00154 -0.00087 -0.00135 0.00217 0.00273 0.00260 0.00262 0.00317 0.00304 0.00242 0.00298 0.00285 -0.00139 -0.00134 -0.00132 -0.00175 -0.00170 -0.00168 -0.00157 -0.00152 -0.00151 0.00172 0.00168 0.00088 0.00128 0.00125 0.00045 0.00145 0.00142 0.00062 0.00092 0.00126 0.00064 0.00097 0.00095 0.00128 -0.00389 -0.00286 -0.00403 -0.00300 -0.00313 -0.00210 0.00132 0.00057 0.00099 0.00024 -0.00042 -0.00046 -0.00009 -0.00014 0.00191 0.00088 0.00265 0.00162 -0.00012 -0.00028 -0.00087 -0.00103 -0.00018 -0.00019 -0.00013 -0.00015 -0.00016 -0.00006 0.00000 0.00010 0.00030 0.00021 0.00032 0.00022 0.00002 -0.00006 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00005 -0.00004 0.00003 0.00000 -0.00001 -0.00006 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00008 -0.00008 0.00003 0.00001 0.00001 0.00021 -0.00001 -0.00008 -0.00007 -0.00002 -0.00005 -0.00001 0.00005 0.00010 0.00002 -0.00016 0.00000 0.00021 0.00007 -0.00010 -0.00008 -0.00009 -0.00003 -0.00009 -0.00008 -0.00005 0.00011 0.00005 0.00006 0.00002 0.00000 -0.00002 0.00005 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-0.00097 -0.00005 -0.00017 -0.00006 -0.00019 -0.00014 -0.00006 -0.00002 0.00006 0.00023 0.00015 0.00035 0.00027 2.38393 2.93661 2.94313 2.09612 2.09363 2.95062 2.09543 2.09550 2.94226 2.09156 2.09155 2.88137 2.09121 2.09103 2.88151 2.09882 2.08825 2.69073 2.67944 2.86229 2.67377 2.67035 2.07321 2.66996 2.07206 2.67045 2.07063 2.07011 2.03253 1.90726 1.86332 1.91296 1.89031 1.84807 2.04793 1.87247 1.90454 1.86873 1.90357 1.85717 2.00021 1.91454 1.91011 1.91347 1.86377 1.85571 2.00824 1.89805 1.87756 1.92540 1.88936 1.85892 1.97633 1.89048 1.93521 1.88753 1.88722 1.88451 2.12219 2.10022 2.06066 2.08514 2.10627 2.09165 2.13145 2.12505 2.02633 2.11977 2.07445 2.08894 2.10139 2.08987 2.09180 2.09184 2.09460 2.09673 2.08638 2.09547 2.10133 -1.20755 2.97320 0.96787 0.97107 -1.13136 -3.13670 2.96235 0.85991 -1.14542 1.72413 -0.43675 -2.46641 -0.45159 -2.61247 1.64105 -2.46014 1.66216 -0.36750 1.34843 -0.82103 -2.82781 -2.83036 1.28337 -0.72341 -0.82747 -2.99693 1.27948 -0.99590 -3.08933 1.12903 1.16556 -0.92788 -2.99271 -3.11414 1.07561 -0.98922 -1.42800 1.69748 0.72702 -2.43070 2.75471 -0.40300 2.21070 -0.90280 -1.97736 1.19231 0.05911 -3.05440 -0.00614 3.11824 -3.13196 -0.00758 -3.12532 0.02309 0.00071 -3.13406 -1.44055 1.67307 1.71811 -1.45145 0.01280 3.13721 3.13712 -0.02166 0.00102 -3.13510 3.13574 -0.00038 -0.01090 3.12673 -3.13529 0.00235 0.00404 -3.13358 3.14015 0.00253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.007126 0.002079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108905e-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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 9 3 4 14 15 5 16 17 6 18 19 7 20 21 9 22 23 8 10 9 11 12 24 13 25 13 26 27 1.2614 1.554 1.5573 1.1093 1.1079 1.5613 1.1089 1.1089 1.5569 1.1068 1.1068 1.5248 1.1066 1.1065 1.5248 1.1107 1.1051 1.4239 1.4179 1.5148 1.4148 1.4131 1.0971 1.4129 1.0965 1.4131 1.0957 1.0955 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 5 5 8 7 7 9 1 1 6 7 7 12 8 8 13 10 10 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 10 10 9 11 11 6 8 8 12 24 24 13 25 25 13 26 26 12 27 27 116.4774 109.2845 106.7488 109.5973 108.2987 105.8827 117.342 107.2773 109.1161 107.0996 109.057 106.3956 114.6219 109.6931 109.429 109.6462 106.7716 106.3205 115.0231 108.7734 107.5958 110.3226 108.2615 106.4928 113.3125 108.307 110.8781 108.1104 108.1262 107.9423 121.5843 120.338 118.0713 119.4549 120.6782 119.8602 122.1377 121.7415 116.1023 121.4511 118.8606 119.6872 120.4002 119.7456 119.847 119.8531 120.0124 120.1337 119.5425 120.0604 120.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 20 20 21 21 4 4 22 22 23 23 5 5 10 10 5 5 8 8 7 7 11 11 7 7 9 9 7 7 24 24 8 8 25 25 10 10 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 10 8 10 8 10 1 8 1 8 1 8 9 11 9 11 12 24 12 24 1 6 1 6 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 -69.1071 170.3967 55.5204 55.7312 -64.765 -179.6413 169.8153 49.3192 -65.5571 98.6592 -25.1787 -141.4573 -26.02 -149.8579 93.8635 -141.0887 95.0734 -21.2052 77.3554 -46.9419 -161.9257 -162.0552 73.6475 -41.3363 -47.3017 -171.599 73.4172 -57.1712 -177.1118 64.6278 66.6918 -53.2488 -171.5092 -178.5225 61.5369 -56.7235 -81.895 97.1609 41.5833 -139.3608 157.7513 -23.1928 126.9137 -51.5442 -113.0337 68.5084 3.5883 -174.8696 -0.4299 178.6256 -179.5066 -0.4511 -179.0356 1.3541 0.053 -179.5574 -82.6581 95.8063 98.2785 -83.257 0.7403 179.7629 179.792 -1.1855 0.0612 -179.6179 179.6684 -0.0107 -0.6165 179.1523 -179.638 0.1308 0.2187 -179.5493 179.8974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:2,3,4,12,13,5,10,11,6,7,8,9,1/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s6s8;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.759760 0.000000 4.171629 1.535126 0.000000 3.535640 1.536589 2.574835 0.000000 3.406655 2.578704 1.536964 3.273241 0.000000 2.384320 2.562881 3.540219 1.532069 3.647972 0.000000 3.242013 3.304789 2.526866 3.303772 1.504118 3.427151 0.000000 2.378834 3.509306 3.334654 2.992820 2.532139 2.555297 1.405509 0.000000 1.210055 3.058296 3.473294 2.536922 2.926146 1.515110 2.514872 1.499606 0.000000 4.523985 4.440774 3.402574 4.383178 2.521433 4.651595 1.404417 2.419806 3.796800 0.000000 3.272733 4.738943 4.581320 3.916462 3.818832 3.353260 2.436902 1.399231 2.504190 2.797635 0.000000 5.048823 5.458948 4.625171 5.053053 3.806922 5.128573 2.430471 2.790426 4.289959 1.396344 2.418716 0.000000 4.543273 5.587942 5.113261 4.863076 4.317302 4.598999 2.813258 2.420941 3.789890 2.424733 1.396868 1.399137 0.000000 3.254389 1.108226 2.176442 2.184191 2.752600 2.587828 3.642195 3.708625 2.901312 4.931718 5.019209 5.975020 6.015977 0.000000 4.783811 1.108607 2.159641 2.166912 3.495826 3.379933 4.310863 4.577404 4.111115 5.328989 5.751104 6.359696 6.546091 1.759179 0.000000 4.963193 2.161347 1.109170 3.495218 2.161396 4.490924 3.430055 4.361341 4.428227 4.164741 5.633812 5.477683 6.103699 2.578570 2.362988 0.000000 4.869998 2.179138 1.108038 2.748306 2.177009 3.927884 2.645473 3.522878 3.979138 3.135655 4.545144 4.245484 4.846072 3.093076 2.585433 1.765554 0.000000 3.981676 2.183578 2.599396 1.109335 3.212318 2.172762 2.886784 2.701788 2.824303 3.690188 3.412271 4.231433 4.118905 3.034742 2.797231 3.622119 2.354637 0.000000 4.413049 2.172982 3.394711 1.108203 4.315705 2.156836 4.379613 4.020528 3.476946 5.374847 4.787846 5.964563 5.714503 2.798116 2.278739 4.162610 3.445423 1.765442 0.000000 2.718200 2.706078 2.186398 3.469632 1.112055 3.486254 2.158165 2.715703 2.614161 3.360879 4.075535 4.527237 4.815271 2.415460 3.666319 2.647450 3.088869 3.712378 4.501755 0.000000 4.289786 3.480700 2.171806 4.324637 1.109882 4.756449 2.152968 3.400394 3.950182 2.648922 4.556661 4.023070 4.804987 3.629228 4.244334 2.332789 2.653320 4.185195 5.330043 1.756670 0.000000 3.010871 3.516078 4.439725 2.176898 4.529609 1.109224 4.006721 2.913871 2.147654 5.054448 3.244672 5.247451 4.479835 3.667974 4.230170 5.446498 4.631171 2.494640 2.475254 4.465277 5.626941 0.000000 2.518949 2.849740 4.077622 2.182866 4.253482 1.110540 4.304831 3.485266 2.152081 5.613195 4.328074 6.167532 5.630421 2.512167 3.492903 4.865048 4.642944 3.096477 2.490818 3.852573 5.333186 1.767204 0.000000 5.341827 4.789757 3.491520 4.999306 2.724526 5.473010 2.162504 3.408600 4.674353 1.088394 3.886011 2.155125 3.408754 5.317838 5.556428 4.003607 3.143825 4.317923 5.957293 3.674766 2.435620 5.971182 6.384825 0.000000 3.334961 5.270376 5.375920 4.253638 4.691863 3.383030 3.422554 2.161312 2.706853 3.887045 1.089431 3.406925 2.158637 5.456267 6.257917 6.449056 5.397660 3.891533 4.987769 4.784784 5.507789 2.989112 4.242675 4.975420 0.000000 6.120685 6.390896 5.442468 6.018547 4.676583 6.184197 3.415702 3.879829 5.379351 2.156345 3.405633 1.089404 2.159223 6.963371 7.229774 6.205595 4.942841 5.124765 6.882557 5.462907 4.713061 6.260517 7.236668 2.478970 4.306387 0.000000 5.366203 6.584656 6.168795 5.732812 5.405095 5.391258 3.901090 3.407554 4.660946 3.410241 2.158104 2.161032 1.087857 7.023398 7.518732 7.167800 5.842651 4.959327 6.494270 5.881072 5.869850 5.089937 6.408857 4.305907 2.486578 2.487995 0.000000 1.2040277 0.7378712 0.5813877 -9.90559 -9.90517 -9.90334 -9.90056 -9.89809 -9.89586 -9.89526 -9.89270 -0.98260 -0.79513 -0.74486 -0.71532 -0.69609 -0.67546 -0.62237 -0.58817 -0.56399 -0.53331 -0.51846 -0.49160 -0.44551 -0.43781 -0.42669 -0.40616 -0.40359 -0.39072 -0.38777 -0.37502 -0.36252 -0.35926 -0.34600 -0.33196 -0.31510 -0.31351 -0.31099 -0.30332 -0.29042 -0.27930 -0.27622 -0.23125 -0.22078 -0.19671 -0.06068 -0.03939 -0.03736 0.08360 0.08880 0.09718 0.10441 0.10783 0.11263 0.12036 0.12471 0.12692 0.13249 0.14834 0.15216 0.15872 0.16774 0.17028 0.18686 0.19648 0.20378 0.21102 0.22594 0.23325 0.24257 0.24672 0.25545 0.27072 0.27464 0.28001 0.29106 0.29434 0.30957 0.32361 0.32784 0.33263 0.34826 0.35860 0.36529 0.37210 0.38321 0.38464 0.39311 0.39878 0.40902 0.41882 0.42570 0.43436 0.45249 0.45477 0.47008 0.47586 0.49214 0.50065 0.50610 0.51937 0.53657 0.56329 0.57503 0.58877 0.62027 0.62973 0.63742 0.65531 0.66332 0.68822 0.72164 0.74912 0.78565 0.79822 0.82041 0.89076 0.90229 0.92477 0.93361 0.93971 0.97013 0.98601 1.00872 1.01760 1.02636 1.05900 1.10786 1.11615 1.12596 1.13180 1.13891 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85917 0.97724 0.84407 1.27012 1.01144 1.11738 0.39109 0.31360 0.23201 1.17428 0.81425 0.72472 0.62295 0.88567 0.88123 0.89775 0.15631 0.09010 0.13762 1.17430 0.81421 0.72696 0.61476 0.87816 0.88468 0.89371 0.11503 0.15924 0.14538 1.17428 0.81423 0.72412 0.63001 0.92000 0.85739 0.88797 0.17925 0.06030 0.15511 1.17422 0.81415 0.71832 0.71721 0.88791 0.91662 0.88904 0.13771 0.19223 0.14969 1.17427 0.81412 0.72971 0.63200 0.89902 0.88785 0.89902 0.20348 0.12703 0.15138 1.17437 0.81381 0.75751 0.39458 0.90430 0.90525 0.78735 -0.06057 -0.18932 0.13915 1.17428 0.81378 0.75513 0.41376 0.90176 0.91667 0.81830 -0.03958 -0.12684 0.16220 1.17457 0.81366 0.79437 0.38184 0.88712 0.73163 0.86893 0.13522 0.15728 0.04734 1.17436 0.81399 0.75266 0.53653 0.90230 0.93226 0.79613 0.06345 0.22385 0.23151 1.17435 0.81400 0.75236 0.53682 0.90203 0.93824 0.79320 0.04626 0.21840 0.22355 1.17439 0.81412 0.75575 0.51564 0.91862 0.91805 0.78482 0.13747 0.01494 0.20034 1.17437 0.81413 0.75436 0.51870 0.91480 0.91675 0.79308 0.11728 0.01556 0.22647 0.51354 0.27699 0.51552 0.27768 0.51526 0.27571 0.51387 0.26806 0.51236 0.26565 0.51503 0.26760 0.51116 0.25667 0.51313 0.26508 0.50744 0.26351 0.50791 0.24707 0.51984 0.23230 0.51912 0.23337 0.51916 0.25065 0.51928 0.24574 0.0332 -1.8178 2.6133 3.1835 -71.6226 -75.3222 -82.3686 1.5546 -0.5745 7.7553 4.8152 1.1156 -5.9308 1.5546 -0.5745 7.7553 32.8869 6.8473 -1.6608 17.5417 1.2588 11.7973 5.0280 -3.1061 8.5416 -3.3526 -1557.5005 -879.6030 -418.7150 -8.4748 26.0000 7.4076 13.2714 -16.6992 -7.9237 -404.4125 -347.2722 -231.5302 2.8098 -9.4545 12.4364 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 0 160.12779999999998 AuxInfo=1/0/N:2,3,4,12,13,5,10,11,6,7,8,9,1/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s6s8;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811341 0.000000 4.167948 1.553995 0.000000 3.595327 1.557282 2.645359 0.000000 3.416483 2.661055 1.561277 3.358746 0.000000 2.441796 2.620903 3.596320 1.556857 3.714704 0.000000 3.261088 3.392028 2.603178 3.394847 1.524799 3.476202 0.000000 2.428247 3.584818 3.402878 3.058902 2.574281 2.579163 1.423927 0.000000 1.261414 3.115530 3.505583 2.574413 2.967525 1.524767 2.538429 1.514826 0.000000 4.555530 4.541466 3.514022 4.488253 2.553296 4.706542 1.417856 2.436795 3.827304 0.000000 3.368425 4.809021 4.663208 3.969480 3.872685 3.367284 2.466802 1.414835 2.535866 2.813223 0.000000 5.122883 5.565383 4.750051 5.160896 3.862034 5.188685 2.469432 2.825699 4.340475 1.413128 2.441770 0.000000 4.640583 5.680102 5.226013 4.946011 4.380983 4.638747 2.856390 2.453838 3.838053 2.445791 1.412928 1.413122 0.000000 3.345872 1.109254 2.187219 2.194163 2.887977 2.661361 3.778751 3.837421 3.008040 5.078510 5.145698 6.132646 6.163382 0.000000 4.860697 1.107934 2.152844 2.176252 3.557430 3.456620 4.369207 4.634502 4.177443 5.390381 5.793595 6.420963 6.597997 1.769359 0.000000 4.882773 2.160555 1.108853 3.552298 2.164537 4.514279 3.497281 4.408124 4.416196 4.298376 5.706291 5.625534 6.225134 2.516556 2.373530 0.000000 4.933128 2.184783 1.108919 2.864775 2.190406 4.041285 2.764004 3.653162 4.071401 3.290841 4.695772 4.426085 5.025432 3.098774 2.510989 1.775789 0.000000 4.071424 2.193596 2.697751 1.106826 3.315365 2.192617 3.013020 2.798578 2.881903 3.831518 3.490051 4.372392 4.229834 3.059753 2.752485 3.724334 2.516709 0.000000 4.445818 2.190182 3.485841 1.106828 4.408770 2.154841 4.480433 4.082329 3.492777 5.503320 4.837575 6.093845 5.806446 2.758092 2.305800 4.249679 3.595475 1.771622 0.000000 2.743387 2.819823 2.185011 3.584536 1.106626 3.596540 2.172949 2.777367 2.694076 3.375462 4.152875 4.576729 4.889242 2.603780 3.779393 2.574657 3.092779 3.835026 4.611495 0.000000 4.328133 3.549067 2.169446 4.388711 1.106528 4.820289 2.146350 3.432981 4.003269 2.633227 4.595325 4.033999 4.838785 3.774469 4.286347 2.343834 2.584177 4.251198 5.405014 1.773215 0.000000 3.097538 3.552997 4.474280 2.178034 4.558735 1.110720 4.006083 2.889056 2.147444 5.048163 3.197750 5.240260 4.452202 3.732987 4.282665 5.462029 4.725077 2.464114 2.474072 4.549625 5.643246 0.000000 2.540520 2.928310 4.135509 2.207109 4.328129 1.105096 4.349195 3.496568 2.143503 5.664384 4.326843 6.218496 5.655700 2.595672 3.625389 4.881573 4.748044 3.110825 2.478240 3.973253 5.419550 1.791979 0.000000 5.358601 4.895719 3.604925 5.116072 2.740817 5.538869 2.171540 3.430342 4.706577 1.097099 3.910317 2.176285 3.438284 5.462567 5.623603 4.158941 3.281497 4.469036 6.107231 3.661704 2.387110 5.978745 6.450585 0.000000 3.452831 5.327756 5.448751 4.282992 4.750439 3.377200 3.456742 2.177953 2.737174 3.909694 1.096497 3.435916 2.177331 5.568754 6.294113 6.505763 5.542792 3.939057 5.002728 4.875939 5.559222 2.927758 4.217024 5.006780 0.000000 6.197930 6.502941 5.575916 6.136029 4.731410 6.253022 3.457436 3.921395 5.436191 2.178658 3.437111 1.095732 2.179953 7.124524 7.292314 6.374500 5.127566 5.274167 7.028801 5.506904 4.717287 6.261837 7.296430 2.504558 4.344461 0.000000 5.477378 6.676195 6.287814 5.811486 5.476440 5.427668 3.951822 3.445499 4.713411 3.441556 2.178768 2.182542 1.095460 7.170063 7.567677 7.299005 6.031408 5.062656 6.580609 5.964355 5.912511 5.059237 6.427581 4.346761 2.507370 2.517488 0.000000 1.1744778 0.7086768 0.5658043 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= 157 157 157 157 157 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 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= 5671 NPrTT= 28756 LenC2= 5445 LenP2D= 19160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.890749089476 -539.937946777854 -0.047197688379 -540.098705740205 -0.160758962351 -540.112096499774 -0.013390759569 -540.156044297138 -0.043947797364 -540.156570478527 -0.000526181389 -540.156675592775 -0.000105114248 -540.156698678662 -0.000023085887 -540.156699729717 -0.000001051054 -540.156688871639 0.000010858078 -540.156689236156 -0.000000364517 -540.156689106132 0.000000130024 -540.156689306600 -0.000000200468 -540.156689311582 -0.000000004981 -540.156689312246 -0.000000000664 -540.156689312315 -0.000000000069 -540.156689312326 -0.000000000011 -540.156689312 17 5.379685047429e+02 -2.833020654994e+03 9.665415457734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30640723e-02 -7.15165424e-01 1.02814585e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012567269 0.032771113 -0.069923810 -0.009194681 -0.005944165 0.002348186 -0.008545254 -0.011452762 -0.003232626 -0.000740269 0.000638505 0.013975875 0.000246421 -0.003372934 -0.013745751 -0.008640166 0.009387838 0.005754386 0.000031165 -0.004417068 -0.007494724 -0.001076409 0.001836893 -0.000407778 0.007985369 -0.020648783 0.056937268 -0.000454882 -0.003264009 -0.000775342 -0.000533203 0.007713511 0.003185191 0.010465943 -0.005632143 0.003700986 0.008337364 0.004149119 0.003818436 0.000483075 -0.000054548 -0.000724320 0.001171764 -0.000681575 0.000351134 -0.000517244 0.000780335 -0.000855639 -0.000157854 0.000430725 0.000331158 -0.001667100 0.000111005 -0.000699696 0.000781277 0.001823680 -0.000558507 -0.000624378 -0.002241757 0.003524707 0.001544341 0.000641030 0.003477486 0.003160188 -0.000924745 0.001150212 0.003067044 -0.001533133 -0.001914578 -0.000347431 -0.005106105 -0.002185995 -0.000366572 0.004582027 0.001097057 0.003952782 -0.002074310 0.000932584 0.004205977 0.002482257 0.001934101 0.069923810 0.011851979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.165214460418 -540.165551658665 -0.000337198246 -540.165550019006 0.000001639658 -540.165555139329 -0.000005120323 -540.165556482821 -0.000001343491 -540.165481136895 0.000075345926 -540.165481548696 -0.000000411801 -540.165481379774 0.000000168922 -540.165481588697 -0.000000208924 -540.165481590936 -0.000000002239 -540.165481591325 -0.000000000389 -540.165481591354 -0.000000000029 -540.165481591349 0.000000000004 -540.165481591 13 5.373211582200e+02 -2.809858478821e+03 9.553780436485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759147 -9.991067 -9.920573 -9.916193 -9.913258 -9.910551 -9.910230 -9.908081 -9.906299 -9.903545 -9.899175 -9.899068 -9.896736 -0.952623 -0.787296 -0.737433 -0.710970 -0.692321 -0.672596 -0.622448 -0.589267 -0.561173 -0.532636 -0.516366 -0.488446 -0.442666 -0.432854 -0.423151 -0.405683 -0.401375 -0.386756 -0.384719 -0.371151 -0.360826 -0.356386 -0.345519 -0.326227 -0.315080 -0.311999 -0.309683 -0.303587 -0.287815 -0.281074 -0.278348 -0.229793 -0.220667 -0.197787 -0.072084 -0.042756 -0.041388 0.078827 0.087756 0.095345 0.101382 0.107974 0.113585 0.117247 0.123651 0.129410 0.131298 0.142778 0.153192 0.155036 0.162348 0.166743 0.181120 0.193012 0.199646 0.204369 0.216236 0.221926 0.238945 0.244240 0.249931 0.263922 0.275452 0.279087 0.288788 0.295774 0.305887 0.313160 0.320278 0.330268 0.338681 0.347866 0.358696 0.364003 0.369280 0.376694 0.383018 0.387031 0.399766 0.405663 0.415178 0.422815 0.442292 0.444627 0.453412 0.469340 0.479455 0.492241 0.497896 0.511680 0.527089 0.533485 0.562263 0.581984 0.615339 0.621780 0.631925 0.644121 0.651558 0.672330 0.714618 0.742558 0.782772 0.797835 0.801917 0.889765 0.895557 0.920576 0.928931 0.932503 0.974638 0.981441 1.004960 1.013466 1.016046 1.055858 1.101179 1.113575 1.118567 1.122417 1.135679 1.149800 1.175072 1.191239 1.219588 1.242294 1.288851 1.377107 1.396741 1.431585 1.489040 1.709221 22.313286 22.498526 22.535349 22.560271 22.575215 22.598598 22.648961 22.664460 22.676619 22.690746 22.695874 22.792350 41.545423 29.116814 15.955238 15.954966 15.952338 15.954810 15.955670 15.956161 15.954701 15.955813 15.958483 15.958871 15.956531 15.958602 2.639414 1.494726 1.375502 1.467492 1.597523 1.549662 1.490791 1.557647 1.431431 1.408403 1.321725 1.334207 1.212603 1.147936 1.201077 1.118785 1.376059 1.237615 1.220851 1.547231 1.371487 1.208107 1.266111 1.451991 1.230685 1.419009 1.410098 1.364664 1.183845 1.267118 1.414971 1.186944 1.248641 2.317232 2.085461 1.470410 1.420115 1.438042 1.111558 1.120706 1.241757 1.116637 1.114040 1.050867 1.161974 1.159954 1.122284 1.196762 1.323654 1.162464 1.508004 1.326194 1.277459 1.407638 1.380382 1.293273 1.280955 1.290987 1.183238 1.246117 1.275639 1.101807 1.289488 1.350985 1.402030 1.089536 1.482881 1.937658 1.397781 1.321930 1.685928 1.857885 2.005963 1.488880 1.885233 1.970097 2.068821 2.041139 1.567929 2.450287 2.015883 2.026339 1.865509 1.977404 2.280172 2.200113 2.255981 2.084963 2.095583 2.016095 2.253637 2.320670 1.847615 2.148061 2.504103 2.617563 2.004825 2.257232 2.055428 2.136631 2.373580 2.359418 2.436005 2.573365 2.242862 2.851846 2.758961 2.872922 2.868157 2.933336 2.957671 2.806645 3.008244 3.069871 3.018752 3.003150 2.672494 2.705738 2.751552 2.638735 2.610952 2.760340 2.667232 2.810871 2.787082 2.817204 2.698675 2.814955 2.864378 2.850905 2.947139 5.115362 57.412148 57.417511 57.412913 57.410162 57.404608 57.399156 57.390251 57.380023 57.384131 57.391935 57.396273 57.387443 105.843164 5.373211582200D+02 PT1565.400S 2018-03-26T10:16:01.000+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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.148593 -0.384872 -0.406424 -0.402647 -0.597087 -0.517882 0.373580 0.210539 0.008028 -0.427045 -0.399211 -0.234146 -0.245506 0.209462 0.206797 0.209029 0.218063 0.221990 0.217362 0.232168 0.221784 0.229050 0.245022 0.247868 0.247512 0.230184 0.234975 0.00000 -9.91055 -9.91023 -9.90808 -9.90630 -9.90355 -9.89918 -9.89907 -9.89674 -0.95262 -0.78730 -0.73743 -0.71097 -0.69232 -0.67260 -0.62245 -0.58927 -0.56117 -0.53264 -0.51637 -0.48845 -0.44267 -0.43285 -0.42315 -0.40568 -0.40137 -0.38676 -0.38472 -0.37115 -0.36083 -0.35639 -0.34552 -0.32623 -0.31508 -0.31200 -0.30968 -0.30359 -0.28781 -0.28107 -0.27835 -0.22979 -0.22067 -0.19779 -0.07208 -0.04276 -0.04139 0.07883 0.08776 0.09534 0.10138 0.10797 0.11358 0.11725 0.12365 0.12941 0.13130 0.14278 0.15319 0.15504 0.16235 0.16674 0.18112 0.19301 0.19965 0.20437 0.21624 0.22193 0.23895 0.24424 0.24993 0.26392 0.27545 0.27909 0.28879 0.29577 0.30589 0.31316 0.32028 0.33027 0.33868 0.34787 0.35870 0.36400 0.36928 0.37669 0.38302 0.38703 0.39977 0.40566 0.41518 0.42282 0.44229 0.44463 0.45341 0.46934 0.47946 0.49224 0.49790 0.51168 0.52709 0.53349 0.56226 0.58198 0.61534 0.62178 0.63193 0.64412 0.65156 0.67233 0.71462 0.74256 0.78277 0.79784 0.80192 0.88976 0.89556 0.92058 0.92893 0.93250 0.97464 0.98144 1.00496 1.01347 1.01605 1.05586 1.10118 1.11358 1.11857 1.12242 1.13568 1.14980 1.17507 1.19124 1.21959 1.24229 1.28885 1.37711 1.39674 1.43158 1.48904 1.70922 22.31329 22.49853 22.53535 22.56027 22.57522 22.59860 22.64896 22.66446 22.67662 22.69075 22.69587 22.79235 41.54542 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75915 -9.99107 -9.92057 -9.91619 -9.91326 -9.91055 -9.91023 -9.90808 -9.90630 -9.90355 -9.89918 -9.89907 -9.89674 -0.95262 -0.78730 -0.73743 -0.71097 -0.69232 -0.67260 -0.62245 -0.58927 -0.56117 -0.53264 -0.51637 -0.48845 -0.44267 -0.43285 -0.42315 -0.40568 -0.40137 -0.38676 -0.38472 -0.37115 -0.36083 -0.35639 -0.34552 -0.32623 -0.31508 -0.31200 -0.30968 -0.30359 -0.28781 -0.28107 -0.27835 -0.22979 -0.22067 -0.19779 -0.07208 -0.04276 -0.04139 0.07883 0.08776 0.09534 0.10138 0.10797 0.11358 0.11725 0.12365 0.12941 0.13130 0.14278 0.15319 0.15504 0.16235 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13257 0.85910 0.98008 0.86983 1.26625 0.99973 1.09166 0.40515 0.33651 0.24749 1.17431 0.81427 0.72369 0.63442 0.88070 0.87578 0.89394 0.15741 0.08663 0.13033 1.17434 0.81423 0.72602 0.62499 0.87081 0.87799 0.89132 0.10790 0.16424 0.14498 1.17431 0.81424 0.72412 0.64029 0.91916 0.84670 0.88288 0.17325 0.06509 0.15821 1.17424 0.81416 0.71843 0.71473 0.87746 0.91443 0.88812 0.13142 0.17686 0.16142 1.17429 0.81413 0.72940 0.64087 0.89892 0.88275 0.89240 0.19773 0.13125 0.14110 1.17442 0.81385 0.75646 0.41941 0.89723 0.89427 0.78084 -0.06113 -0.18894 0.14582 1.17433 0.81382 0.75357 0.44553 0.89187 0.90645 0.81322 -0.04260 -0.12039 0.15762 1.17467 0.81369 0.79385 0.41207 0.87539 0.70682 0.85850 0.13545 0.16580 0.03611 1.17440 0.81402 0.75242 0.55110 0.89508 0.92364 0.79199 0.06433 0.21674 0.23416 1.17438 0.81404 0.75193 0.54940 0.89366 0.92999 0.79044 0.04693 0.21065 0.22573 1.17442 0.81415 0.75551 0.52782 0.91227 0.90891 0.78224 0.13720 0.01979 0.20073 1.17441 0.81416 0.75433 0.53045 0.90732 0.90815 0.79018 0.11318 0.02101 0.22730 0.51241 0.28082 0.51509 0.28769 0.51467 0.28027 0.51334 0.27525 0.51261 0.26624 0.51499 0.27088 0.51154 0.25438 0.51435 0.27672 0.50664 0.26976 0.50942 0.24503 0.51609 0.24588 0.51575 0.24317 0.51589 0.25662 0.51566 0.25333 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.188383 -0.371465 -0.396810 -0.398233 -0.571272 -0.502828 0.367784 0.206579 0.027651 -0.417879 -0.387138 -0.233037 -0.240487 0.206771 0.197223 0.205059 0.211405 0.221151 0.214129 0.234082 0.208928 0.223608 0.245557 0.238026 0.241081 0.227494 0.231004 0.00000 1.57852183e-02 -7.25947874e-01 1.12255598e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0401 -1.8452 2.8533 3.3981 -71.2725 -75.0960 -82.9062 1.6536 -0.8237 8.2416 5.1524 1.3289 -6.4813 1.6536 -0.8237 8.2416 32.6145 6.4912 1.3939 16.7602 0.2341 13.3789 4.7034 -3.8098 8.9459 -3.3564 -1607.2189 -890.9989 -440.8889 -12.6883 28.1618 3.8994 9.1377 -18.1465 -10.8559 -413.9182 -359.9431 -236.6307 4.0081 -9.5940 13.3918 0 -540.1654816 5.79E-9 3.693E-5 3.8306803,0.987997,-4.8186773,1.2293751,-0.6123826,6.1274619 C01 [X(C12H14O1)] 0.0157852 -0.7259479 1.122556 @ -0.000049709 0.000049395 -0.000088370 -0.000040450 -0.000023453 -0.000044370 -0.000045085 -0.000025460 0.000047417 0.000028135 -0.000005133 0.000038898 0.000055197 0.000027505 -0.000006280 -0.000063668 0.000072415 0.000022798 -0.000023487 0.000048744 -0.000008777 -0.000077566 -0.000074000 -0.000064962 0.000146764 -0.000079570 0.000123126 0.000039981 0.000005748 0.000017093 0.000043651 0.000026688 0.000022804 -0.000013874 -0.000021791 -0.000019647 -0.000022206 0.000020424 0.000002721 0.000014563 -0.000009573 -0.000002115 0.000002709 0.000008978 -0.000010101 0.000009211 0.000009447 -0.000026632 -0.000003863 0.000005654 -0.000008848 0.000000079 0.000012440 -0.000007620 0.000008611 -0.000008892 -0.000001369 -0.000015003 0.000003644 0.000008502 0.000004107 -0.000011358 0.000024756 0.000006062 -0.000015840 -0.000007670 0.000010647 -0.000013041 -0.000006873 -0.000003451 0.000000832 0.000001335 -0.000003959 -0.000002301 -0.000012533 -0.000005470 -0.000000579 0.000007633 -0.000001924 -0.000000924 -0.000000916 160.12779999999998 AuxInfo=1/0/N:2,3,4,12,13,5,10,11,6,7,8,9,1/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s6s8;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000276365 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:2,3,4,12,13,5,10,11,6,7,8,9,1/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s6s8;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9995.inp" -scrdir="/scratch/" chk=000276365-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 000276365 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000271 0.000075 0.011409 0.003429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.187048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.9938012978 158 368 158 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 160.12779999999998 AuxInfo=1/0/N:2,3,4,12,13,5,10,11,6,7,8,9,1/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s6s8;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811341 0.000000 4.167948 1.553995 0.000000 3.595327 1.557282 2.645359 0.000000 3.416484 2.661056 1.561278 3.358746 0.000000 2.441797 2.620902 3.596320 1.556857 3.714704 0.000000 3.261089 3.392028 2.603178 3.394847 1.524798 3.476201 0.000000 2.428248 3.584818 3.402878 3.058902 2.574280 2.579163 1.423926 0.000000 1.261415 3.115530 3.505583 2.574413 2.967524 1.524767 2.538429 1.514826 0.000000 4.555531 4.541466 3.514022 4.488252 2.553296 4.706541 1.417856 2.436794 3.827304 0.000000 3.368425 4.809020 4.663208 3.969479 3.872685 3.367284 2.466801 1.414835 2.535866 2.813222 0.000000 5.122884 5.565383 4.750052 5.160896 3.862035 5.188685 2.469433 2.825698 4.340475 1.413128 2.441769 0.000000 4.640583 5.680101 5.226012 4.946010 4.380982 4.638747 2.856389 2.453837 3.838052 2.445790 1.412928 1.413121 0.000000 3.345872 1.109254 2.187219 2.194163 2.887977 2.661361 3.778751 3.837421 3.008041 5.078510 5.145698 6.132646 6.163382 0.000000 4.860697 1.107934 2.152844 2.176253 3.557430 3.456620 4.369207 4.634502 4.177443 5.390381 5.793595 6.420964 6.597997 1.769358 0.000000 4.882774 2.160556 1.108853 3.552299 2.164538 4.514279 3.497281 4.408124 4.416196 4.298376 5.706291 5.625534 6.225133 2.516556 2.373531 0.000000 4.933128 2.184783 1.108919 2.864774 2.190406 4.041284 2.764004 3.653162 4.071401 3.290841 4.695771 4.426085 5.025431 3.098773 2.510989 1.775789 0.000000 4.071424 2.193595 2.697752 1.106826 3.315365 2.192616 3.013020 2.798578 2.881903 3.831517 3.490051 4.372393 4.229834 3.059752 2.752485 3.724334 2.516709 0.000000 4.445818 2.190182 3.485842 1.106828 4.408771 2.154841 4.480434 4.082330 3.492777 5.503320 4.837575 6.093846 5.806446 2.758092 2.305800 4.249679 3.595475 1.771622 0.000000 2.743387 2.819823 2.185011 3.584536 1.106625 3.596539 2.172948 2.777367 2.694076 3.375462 4.152875 4.576729 4.889241 2.603780 3.779393 2.574657 3.092779 3.835026 4.611495 0.000000 4.328133 3.549066 2.169445 4.388710 1.106528 4.820289 2.146350 3.432980 4.003268 2.633227 4.595324 4.033999 4.838784 3.774468 4.286347 2.343833 2.584176 4.251197 5.405014 1.773214 0.000000 3.097539 3.552996 4.474280 2.178034 4.558735 1.110720 4.006083 2.889057 2.147444 5.048163 3.197750 5.240260 4.452202 3.732986 4.282665 5.462029 4.725077 2.464114 2.474072 4.549625 5.643245 0.000000 2.540520 2.928309 4.135509 2.207109 4.328128 1.105096 4.349194 3.496568 2.143503 5.664384 4.326843 6.218497 5.655699 2.595672 3.625388 4.881573 4.748043 3.110825 2.478240 3.973253 5.419549 1.791979 0.000000 5.358602 4.895719 3.604925 5.116072 2.740817 5.538869 2.171540 3.430342 4.706577 1.097100 3.910317 2.176286 3.438283 5.462568 5.623603 4.158941 3.281498 4.469036 6.107231 3.661704 2.387111 5.978746 6.450585 0.000000 3.452832 5.327756 5.448752 4.282992 4.750439 3.377200 3.456742 2.177954 2.737174 3.909693 1.096498 3.435916 2.177331 5.568755 6.294113 6.505763 5.542792 3.939057 5.002729 4.875939 5.559222 2.927759 4.217025 5.006781 0.000000 6.197931 6.502941 5.575916 6.136029 4.731410 6.253021 3.457436 3.921395 5.436191 2.178658 3.437111 1.095731 2.179953 7.124524 7.292314 6.374501 5.127567 5.274167 7.028801 5.506904 4.717287 6.261837 7.296430 2.504559 4.344460 0.000000 5.477379 6.676195 6.287814 5.811486 5.476440 5.427668 3.951823 3.445499 4.713411 3.441556 2.178768 2.182542 1.095461 7.170064 7.567677 7.299005 6.031408 5.062657 6.580610 5.964355 5.912511 5.059237 6.427581 4.346762 2.507370 2.517487 0.000000 C12H14O 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 0 160.12779999999998 AuxInfo=1/0/N:2,3,4,12,13,5,10,11,6,7,8,9,1/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:27O1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s1s6s8;s7;s8;s10;s11s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1744778 0.7086768 0.5658043 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= 5671 NPrTT= 28756 LenC2= 5445 LenP2D= 19160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.910831078899 -539.998624246153 -0.087793167254 -540.074106101678 -0.075481855525 -539.457739335389 0.616366766289 -540.104560248392 -0.646820913003 -540.163902645347 -0.059342396956 -540.165296345967 -0.001393700619 -540.165472119814 -0.000175773847 -540.165500978537 -0.000028858723 -540.165503112692 -0.000002134155 -540.165447048883 0.000056063810 -540.165447236617 -0.000000187734 -540.165447287075 -0.000000050458 -540.165447496552 -0.000000209478 -540.165447521216 -0.000000024664 -540.165447522495 -0.000000001279 -540.165447522628 -0.000000000133 -540.165447522631 -0.000000000003 -540.165447522629 0.000000000002 -540.165447523 19 5.373213159416e+02 -2.809858725767e+03 9.553781610052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913359. 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= 12561 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= 6.21D-15 1.19D-09 XBig12= 2.12D+02 7.84D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 4.47D+01 1.59D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 1.59D-01 4.09D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 3.04D-05 4.60D-04. 44 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 7.71D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 6.00D-13 5.56D-08. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 4.96D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.628 1.711 127.676 -11.430 5.006 93.568 244.992 8.235 240.566 -41.773 7.211 176.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1319.600S 2018-03-26T10:21:41.000+02:00 -18.75915 -9.99107 -9.92057 -9.91620 -9.91326 -9.91055 -9.91023 -9.90808 -9.90630 -9.90354 -9.89916 -9.89905 -9.89672 -0.95262 -0.78730 -0.73743 -0.71097 -0.69232 -0.67260 -0.62244 -0.58927 -0.56118 -0.53264 -0.51636 -0.48845 -0.44266 -0.43285 -0.42315 -0.40568 -0.40137 -0.38676 -0.38472 -0.37115 -0.36082 -0.35638 -0.34552 -0.32623 -0.31508 -0.31200 -0.30968 -0.30359 -0.28781 -0.28107 -0.27835 -0.22979 -0.22067 -0.19779 -0.07209 -0.04276 -0.04138 0.07883 0.08776 0.09535 0.10139 0.10797 0.11359 0.11725 0.12365 0.12941 0.13131 0.14278 0.15320 0.15505 0.16234 0.16675 0.18113 0.19302 0.19965 0.20438 0.21624 0.22193 0.23896 0.24426 0.24994 0.26393 0.27547 0.27909 0.28880 0.29579 0.30589 0.31316 0.32028 0.33028 0.33869 0.34787 0.35871 0.36402 0.36928 0.37671 0.38301 0.38702 0.39978 0.40565 0.41515 0.42280 0.44228 0.44464 0.45341 0.46934 0.47946 0.49224 0.49790 0.51169 0.52708 0.53348 0.56226 0.58198 0.61533 0.62175 0.63191 0.64411 0.65155 0.67232 0.71460 0.74252 0.78279 0.79786 0.80193 0.88980 0.89556 0.92058 0.92893 0.93250 0.97464 0.98146 1.00496 1.01347 1.01604 1.05585 1.10119 1.11360 1.11859 1.12242 1.13569 1.14982 1.17509 1.19128 1.21958 1.24230 1.28886 1.37712 1.39673 1.43158 1.48903 1.70921 22.31329 22.49853 22.53536 22.56027 22.57522 22.59860 22.64896 22.66447 22.67663 22.69075 22.69588 22.79235 41.54542 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 C C C C C C C C C C C C H H H H H H H H H H H H H H -0.188381 -0.371227 -0.396881 -0.398436 -0.571141 -0.502692 0.367962 0.206303 0.027676 -0.417845 -0.387164 -0.233062 -0.240433 0.206716 0.197183 0.205042 0.211407 0.221195 0.214137 0.234016 0.208870 0.223621 0.245554 0.238010 0.241091 0.227504 0.230977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.188381 0.032672 0.019568 0.036896 -0.128255 -0.033518 0.367962 0.206303 0.027676 -0.179835 -0.146074 -0.005558 -0.009456 0.00000 3.84572017e-02 6.18425962e-01 -1.18458244e+00 1.45627541e+02 1.71136934e+00 1.27675972e+02 -1.14300135e+01 5.00617486e+00 9.35675766e+01 -18.2241 -12.8278 0.0004 0.0008 0.0010 0.2601 31.1607 81.7517 93.6696 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 30.8311 81.7164 93.6492 159.8352 188.8620 256.6695 279.3161 308.9418 340.5488 371.3196 415.0905 431.3048 469.9838 537.7217 564.2519 576.7002 661.0702 679.9611 749.9035 756.6139 760.7855 782.6655 825.7502 856.4605 875.5159 897.1198 940.6184 952.1068 978.1148 987.6565 990.5374 1038.0843 1047.7155 1073.5831 1094.7077 1114.0152 1139.4730 1174.8550 1187.3479 1196.0450 1203.8987 1240.2461 1257.6106 1275.1540 1287.9434 1314.2911 1325.2098 1341.6092 1345.5204 1357.9493 1372.1146 1430.6452 1436.6376 1456.8262 1467.9092 1471.4964 1475.1383 1483.3727 1580.6378 1603.2993 1609.7810 2964.2828 2967.4888 2972.7028 2988.5204 2990.8793 3021.6993 3031.1321 3039.7088 3047.5246 3062.3603 3116.8145 3123.7338 3140.1757 3161.4487 5.4388 3.7604 3.3648 3.5879 2.4819 2.6730 3.8957 2.8080 2.8480 3.2657 2.5354 1.8605 3.1112 3.3276 3.7137 3.8028 2.9060 4.5370 2.5216 3.0687 1.5699 2.4779 1.7118 1.9988 1.4485 2.0730 1.7618 1.5838 2.6130 1.3315 2.8179 2.1974 2.6085 2.0410 2.0344 2.0413 1.3692 1.0590 1.1931 1.3080 2.2144 1.4287 1.3513 1.8374 1.3852 1.3070 1.3466 1.3625 1.4921 1.3540 5.5583 2.1451 1.1214 1.1115 1.1080 1.0987 2.1417 1.1341 6.6021 7.4766 8.1766 1.0599 1.0618 1.0628 1.0638 1.0625 1.0975 1.1011 1.1009 1.1016 1.0982 1.0867 1.0887 1.0935 1.1006 0.0030 0.0148 0.0174 0.0540 0.0522 0.1038 0.1791 0.1579 0.1946 0.2653 0.2574 0.2039 0.4049 0.5669 0.6966 0.7452 0.7483 1.2359 0.8355 1.0350 0.5354 0.8943 0.6877 0.8638 0.6542 0.9830 0.9184 0.8459 1.4729 0.7652 1.6290 1.3952 1.6871 1.3860 1.4364 1.4926 1.0474 0.8612 0.9910 1.1024 1.8910 1.2948 1.2592 1.7602 1.3538 1.3301 1.3933 1.4449 1.5916 1.4711 6.1655 2.5868 1.3637 1.3898 1.4067 1.4017 2.7458 1.4703 9.7185 11.3235 12.4840 5.4870 5.5091 5.5337 5.5981 5.5997 5.9043 5.9605 5.9931 6.0282 6.0681 6.2198 6.2588 6.3527 6.4813 2.7528 1.0877 1.0260 1.4358 0.6540 0.6302 1.6107 0.4440 1.4850 1.7324 1.9199 0.7720 1.8187 8.6929 5.8939 4.8420 1.9651 4.6101 28.6324 9.2276 51.9618 5.8115 1.9345 1.0568 3.3144 12.7151 5.0612 5.4755 13.8200 0.0668 5.5844 2.8928 4.1531 1.0998 3.4314 3.5513 5.7026 0.3345 1.2836 8.0014 7.7052 10.0979 8.3844 52.7548 1.7174 1.8254 1.1682 7.7684 1.2271 2.0634 0.3659 9.5723 15.2055 5.9898 12.6512 7.8591 11.4186 15.4008 1.6575 44.4942 86.5874 27.9564 3.8578 39.8958 23.6729 23.3496 49.7085 55.4680 27.7780 24.3370 47.8021 8.3193 1.4268 24.7765 29.4367 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.21 0.37 0.00 0.01 -0.17 0.13 -0.02 -0.11 0.07 -0.01 -0.07 -0.02 0.05 0.01 0.05 0.12 -0.12 -0.13 0.05 0.00 0.04 0.01 0.01 -0.03 -0.02 0.06 -0.05 0.06 -0.02 0.07 -0.03 0.02 -0.11 0.04 -0.02 0.03 -0.01 -0.01 -0.07 0.15 -0.25 0.17 -0.10 -0.19 0.26 -0.05 -0.13 0.08 -0.09 -0.09 0.04 -0.06 0.02 -0.05 -0.06 -0.04 0.02 0.12 0.05 0.12 0.05 0.06 -0.05 0.28 0.02 -0.17 0.16 -0.27 -0.22 0.09 -0.03 0.12 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