Gaussian 09 GINC-KIMIK2063 CBGUSER 000228983 EM64L-G09RevD.01 6-Jan-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:13,8,11,9,10,6,7,2,12,3,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s4;s4;s3;s5s6;s5s7;s5;s1s3;s11;s2;s2;s3;s6;s7;s8;s8;s8;s9;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5705.inp" -scrdir="/scratch/" chk=000228983.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228983 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 13 13 13 12 3 4 14 15 8 12 16 6 7 9 10 11 9 17 10 18 19 20 21 22 23 13 24 25 26 27 28 29 1.2097 1.5418 1.505 1.1111 1.1085 1.5273 1.5277 1.1211 1.4037 1.4024 1.4038 1.4026 1.5054 1.3953 1.089 1.3966 1.0882 1.0952 1.0998 1.0966 1.0886 1.0884 1.5286 1.1095 1.1094 1.1009 1.0966 1.0953 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 2 2 6 9 9 10 4 4 9 4 4 10 3 3 3 19 19 20 5 5 6 5 5 7 5 5 5 13 13 24 1 1 3 11 11 11 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 8 12 16 12 16 16 6 7 7 10 11 11 9 17 17 10 18 18 19 20 21 20 21 21 6 22 22 7 23 23 13 24 25 24 25 25 3 26 26 27 28 29 28 29 29 111.3336 109.6789 110.1542 109.4914 110.5532 105.4603 112.4908 108.7747 108.7698 109.0332 108.9895 108.7151 120.1481 120.5101 119.3418 119.238 120.3482 120.4123 120.3104 119.9651 119.7245 120.3067 120.0685 119.6248 112.5215 110.4235 111.5438 106.9978 108.0203 107.0745 120.4001 119.8938 119.7061 120.4022 119.9166 119.6811 111.0723 110.3602 110.4041 109.8262 109.841 105.1763 121.9775 121.9438 116.0786 111.3989 111.2738 111.3796 107.7273 107.1535 107.7031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 14 14 14 15 15 15 3 3 14 14 15 15 2 2 2 12 12 12 16 16 16 2 2 8 8 16 16 2 2 7 7 2 2 6 6 10 10 11 11 9 9 11 11 9 9 9 10 10 10 4 4 17 17 4 4 18 18 5 5 5 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 8 12 16 8 12 16 8 12 16 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 1 26 1 26 1 26 9 17 9 17 10 18 10 18 6 22 6 22 7 23 7 23 13 24 25 13 24 25 5 22 5 22 5 23 5 23 27 28 29 27 28 29 27 28 29 69.646 -169.4542 -51.1956 -169.0145 -48.1147 70.1439 -53.3671 67.5327 -174.2087 78.7012 -101.2699 -42.7477 137.2813 -158.5145 21.5144 59.9939 -59.4847 -178.4219 -60.7575 179.7638 60.8267 -179.2907 61.2306 -57.7065 114.2897 -65.8045 -122.7084 57.1975 -4.0035 175.9024 179.8611 -0.1937 -0.1675 179.7777 -179.8247 0.1651 0.204 -179.8062 0.2723 -179.6224 179.8443 -0.0504 -0.2357 179.6662 -179.8074 0.0945 -89.4058 32.6462 148.4933 90.1612 -147.7869 -31.9398 -0.0713 179.8236 179.9833 -0.1218 -0.002 -179.9041 -179.9918 0.1061 -59.8826 179.8839 59.6943 177.7553 57.5219 -62.6678 62.5452 -57.6883 -177.8779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5639 LenP2D= 19111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.88D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00211 0.00294 0.00388 0.00396 0.00425 0.01451 0.01537 0.02005 0.02077 0.02082 0.02095 0.02103 0.02106 0.02112 0.04125 0.04154 0.04281 0.04520 0.04683 0.05323 0.05490 0.05540 0.05567 0.05583 0.05641 0.05901 0.08889 0.09324 0.12814 0.12843 0.15246 0.15967 0.15975 0.15992 0.15999 0.16000 0.16001 0.16007 0.16011 0.16179 0.16306 0.17018 0.17771 0.21816 0.21987 0.22164 0.22843 0.23070 0.24267 0.24850 0.25021 0.26543 0.29489 0.29649 0.30310 0.31526 0.31861 0.32434 0.32547 0.32643 0.32658 0.32882 0.33825 0.34035 0.34056 0.34069 0.34204 0.34262 0.34904 0.34946 0.34987 0.35012 0.36453 0.41549 0.41587 0.45114 0.45315 0.45711 0.47788 0.86608 RFO step: Lambda=-1.01775050D-09. 1 2 0.00024126 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.36921 2.96873 2.87551 2.09274 2.09350 2.92755 2.87487 2.08962 2.68278 2.67821 2.68324 2.67849 2.87699 2.66549 2.07425 2.67106 2.07369 2.09256 2.08547 2.08715 2.07385 2.07359 2.93445 2.09233 2.09135 2.12571 2.08830 2.08923 2.08841 1.96548 1.88974 1.89703 1.91649 1.92223 1.87011 1.95121 1.89172 1.90099 1.90834 1.92206 1.88823 2.10287 2.12094 2.05934 2.05715 2.10954 2.11612 2.11120 2.08397 2.08793 2.11175 2.08338 2.08801 1.93754 1.92286 1.94066 1.88349 1.88716 1.89039 2.11390 2.08179 2.08744 2.11302 2.08262 2.08753 1.96091 1.91704 1.91730 1.90027 1.90245 1.86318 2.19090 2.10590 1.98637 1.93522 1.93613 1.93524 1.88871 1.87877 1.88779 1.12731 -3.05130 -1.00067 -3.03340 -0.92883 1.12181 -1.00753 1.09705 -3.13550 1.31266 -1.81991 -0.79455 2.35607 -2.84995 0.30067 1.08389 -1.00150 -3.09753 -1.01097 -3.09636 1.09080 -3.08348 1.11432 -0.98171 2.00347 -1.13042 -2.14872 1.00057 -0.05531 3.09398 -3.12972 0.02641 0.00316 -3.12390 3.13002 -0.02248 -0.00277 3.12792 -0.00433 3.12684 3.10822 -0.04380 0.00472 -3.12986 -3.10772 0.04089 -1.47095 0.64699 2.69134 1.64061 -2.52463 -0.48029 0.00041 -3.13072 3.12744 -0.00370 -0.00121 3.13335 -3.13186 0.00269 -1.04741 3.13664 1.03865 3.10826 1.00913 -1.08886 1.08195 -1.01718 -3.11518 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 0.00002 -0.00044 -0.00045 -0.00043 -0.00046 -0.00046 -0.00045 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00005 0.00004 0.00006 0.00003 0.00002 0.00007 0.00004 0.00003 0.00009 0.00011 0.00011 0.00012 0.00010 0.00012 0.00009 0.00008 0.00009 0.00014 0.00013 0.00014 0.00011 0.00010 0.00011 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 0.00000 0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00014 0.00013 0.00013 0.00014 0.00012 0.00012 0.00012 0.00011 0.00010 0.00014 0.00016 0.00016 0.00019 0.00012 0.00014 0.00019 0.00017 0.00018 0.00024 0.00022 0.00024 0.00018 0.00016 0.00017 0.00006 0.00007 0.00003 0.00004 0.00009 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00050 -0.00050 -0.00049 -0.00051 -0.00051 -0.00051 0.00000 0.00002 -0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00004 0.00003 0.00003 2.36920 2.96879 2.87549 2.09274 2.09350 2.92753 2.87487 2.08962 2.68278 2.67822 2.68323 2.67850 2.87699 2.66549 2.07425 2.67106 2.07369 2.09257 2.08547 2.08715 2.07385 2.07359 2.93446 2.09232 2.09136 2.12574 2.08830 2.08923 2.08841 1.96548 1.88971 1.89700 1.91650 1.92226 1.87012 1.95120 1.89167 1.90097 1.90836 1.92209 1.88826 2.10287 2.12095 2.05934 2.05715 2.10955 2.11611 2.11120 2.08396 2.08794 2.11175 2.08337 2.08801 1.93755 1.92286 1.94066 1.88350 1.88715 1.89037 2.11390 2.08178 2.08745 2.11302 2.08262 2.08753 1.96091 1.91705 1.91731 1.90027 1.90245 1.86317 2.19092 2.10591 1.98634 1.93522 1.93613 1.93523 1.88871 1.87877 1.88780 1.12745 -3.05117 -1.00054 -3.03326 -0.92871 1.12193 -1.00740 1.09715 -3.13540 1.31280 -1.81975 -0.79439 2.35626 -2.84983 0.30081 1.08407 -1.00133 -3.09735 -1.01073 -3.09614 1.09104 -3.08330 1.11448 -0.98154 2.00353 -1.13035 -2.14870 1.00061 -0.05522 3.09408 -3.12972 0.02641 0.00314 -3.12392 3.13004 -0.02252 -0.00272 3.12791 -0.00432 3.12682 3.10822 -0.04382 0.00473 -3.12986 -3.10769 0.04090 -1.47144 0.64650 2.69084 1.64011 -2.52514 -0.48079 0.00041 -3.13070 3.12743 -0.00368 -0.00125 3.13332 -3.13185 0.00273 -1.04738 3.13667 1.03867 3.10829 1.00915 -1.08884 1.08199 -1.01715 -3.11515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000946 0.000241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.285074e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 13 13 13 12 3 4 14 15 8 12 16 6 7 9 10 11 9 17 10 18 19 20 21 22 23 13 24 25 26 27 28 29 1.2537 1.571 1.5217 1.1074 1.1078 1.5492 1.5213 1.1058 1.4197 1.4172 1.4199 1.4174 1.5224 1.4105 1.0976 1.4135 1.0973 1.1073 1.1036 1.1045 1.0974 1.0973 1.5528 1.1072 1.1067 1.1249 1.1051 1.1056 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 2 2 6 9 9 10 4 4 9 4 4 10 3 3 3 19 19 20 5 5 6 5 5 7 5 5 5 13 13 24 1 1 3 11 11 11 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 8 12 16 12 16 16 6 7 7 10 11 11 9 17 17 10 18 18 19 20 21 20 21 21 6 22 22 7 23 23 13 24 25 24 25 25 3 26 26 27 28 29 28 29 29 112.6136 108.2741 108.692 109.807 110.1357 107.1492 111.7962 108.3875 108.9185 109.3399 110.1259 108.1875 120.4855 121.5211 117.9915 117.8661 120.8678 121.2446 120.9628 119.4027 119.6293 120.9942 119.3687 119.6341 111.0127 110.1716 111.1915 107.9159 108.1265 108.3113 121.1176 119.278 119.6016 121.067 119.3253 119.6064 112.352 109.8385 109.8533 108.8774 109.0023 106.7521 125.5291 120.6591 113.8104 110.88 110.9318 110.8808 108.2149 107.6458 108.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 14 14 14 15 15 15 3 3 14 14 15 15 2 2 2 12 12 12 16 16 16 2 2 8 8 16 16 2 2 7 7 2 2 6 6 10 10 11 11 9 9 11 11 9 9 9 10 10 10 4 4 17 17 4 4 18 18 5 5 5 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 8 12 16 8 12 16 8 12 16 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 1 26 1 26 1 26 9 17 9 17 10 18 10 18 6 22 6 22 7 23 7 23 13 24 25 13 24 25 5 22 5 22 5 23 5 23 27 28 29 27 28 29 27 28 64.5901 -174.8266 -57.334 -173.801 -53.2178 64.2748 -57.727 62.8562 -179.6512 75.2099 -104.273 -45.5244 134.9927 -163.2902 17.227 62.1021 -57.3818 -177.4753 -57.9244 -177.4083 62.4982 -176.6704 63.8458 -56.2477 114.7903 -64.7685 -123.1128 57.3284 -3.1691 177.2721 -179.3199 1.5129 0.1809 -178.9863 179.3368 -1.2881 -0.1585 179.2166 -0.2478 179.1547 178.0881 -2.5094 0.2702 -179.3277 -178.0591 2.343 -84.2791 37.0699 154.2023 94.0002 -144.6508 -27.5184 0.0235 -179.3772 179.1888 -0.2118 -0.0691 179.5278 -179.4425 0.1544 -60.0123 179.7162 59.5102 178.0903 57.8187 -62.3873 61.9912 -58.2804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,8,11,9,10,6,7,2,12,3,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s4;s4;s3;s5s6;s5s7;s5;s1s3;s11;s2;s2;s3;s6;s7;s8;s8;s8;s9;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.393539 0.000000 2.398871 1.541823 0.000000 4.634184 1.504998 2.516064 0.000000 7.228200 4.319116 5.088516 2.814127 0.000000 5.027469 2.521394 3.245114 1.403703 2.428974 0.000000 5.753461 2.524804 3.452116 1.402358 2.429133 2.422021 0.000000 3.442130 2.551753 1.527293 3.119044 5.286698 4.048393 3.488934 0.000000 6.366291 3.805441 4.497338 2.427834 1.403761 1.395347 2.795153 5.041512 0.000000 6.954809 3.808637 4.650006 2.427733 1.402634 2.795037 1.396629 4.605797 2.421025 0.000000 8.671491 5.824535 6.545839 4.319545 1.505422 3.808258 3.809175 6.646793 2.524342 2.524182 0.000000 1.209656 2.495469 1.527724 3.834851 6.536366 4.519304 4.799243 2.487650 5.857679 6.077366 8.012677 0.000000 9.069544 6.529895 6.939320 5.071463 2.501504 4.556553 4.562324 6.817773 3.332760 3.339594 1.528562 8.453921 0.000000 3.254324 1.111148 2.183048 2.148401 4.802876 2.713562 3.333576 3.497974 4.063470 4.501837 6.280624 2.638765 7.111870 0.000000 3.877482 1.108484 2.187163 2.159892 4.822551 3.413338 2.644923 2.758948 4.567962 4.027466 6.301609 2.803389 7.068135 1.766366 0.000000 2.529370 2.178650 1.121119 2.688836 4.902327 2.914999 3.788695 2.168839 4.101785 4.763331 6.285434 2.165633 6.565114 2.578859 3.102654 0.000000 4.532077 2.727083 3.234391 2.164071 3.413161 1.088967 3.410726 4.331483 2.153987 3.883995 4.677145 4.272646 5.357283 2.567619 3.759552 2.685066 0.000000 5.874251 2.734763 3.598077 2.163293 3.411676 3.410872 1.088156 3.356510 3.883292 2.153401 4.676396 4.788036 5.364066 3.644632 2.419815 4.201805 4.313996 0.000000 3.878033 2.836492 2.193967 3.558479 5.789073 4.716492 3.676225 1.095206 5.707553 4.884811 7.152291 2.767631 7.412483 3.792721 2.593591 3.104128 5.086962 3.216191 0.000000 4.361236 2.802668 2.171281 2.797886 4.470859 3.666676 2.874918 1.099795 4.412095 3.781318 5.742535 3.453924 5.815097 3.849806 3.080919 2.512768 4.165930 2.852958 1.764444 0.000000 3.446174 3.510568 2.182946 4.084733 6.087325 4.830060 4.496569 1.096618 5.781134 5.506957 7.377476 2.754298 7.367474 4.340855 3.785624 2.504976 4.985294 4.396742 1.773451 1.766451 0.000000 6.898331 4.673752 5.258284 3.411915 2.163098 2.153527 3.883789 5.895868 1.088649 3.409328 2.730179 6.548356 3.401374 4.776982 5.520715 4.687258 2.474772 4.971931 6.647533 5.293758 6.537352 0.000000 7.844746 4.677668 5.489167 3.411219 2.162126 3.883431 2.154209 5.222167 3.409434 1.088405 2.730700 6.895064 3.414370 5.431231 4.711286 5.693070 4.972390 2.473471 5.353835 4.337929 6.100964 4.311804 0.000000 9.043404 6.296830 7.076598 4.819839 2.158604 4.049735 4.545630 7.371244 2.681623 3.382619 1.109514 8.486791 2.172085 6.580962 6.856230 6.722230 4.746750 5.486493 7.933149 6.539266 8.098898 2.489789 3.711363 0.000000 9.352965 6.299467 7.147067 4.820997 2.159059 4.547490 4.050293 7.158134 3.385849 2.679799 1.109379 8.598049 2.172174 6.787828 6.606883 7.030866 5.490604 4.744539 7.520846 6.241658 7.954968 3.715144 2.485796 1.762442 0.000000 2.020997 2.866211 2.241570 4.304607 7.070429 5.214569 5.064648 2.795415 6.541173 6.423550 8.562478 1.100900 9.065693 3.059906 2.733095 3.134233 5.097490 4.823469 2.626975 3.820759 3.127804 7.323820 7.135269 9.097130 9.035958 0.000000 8.954358 6.416777 6.725142 5.025109 2.770742 4.785300 4.323108 6.371116 3.765414 3.156733 2.182249 8.252724 1.096603 7.143148 6.852979 6.455224 5.669008 4.961913 6.890521 5.308599 6.885348 4.081768 3.027279 3.094269 2.542225 8.790387 0.000000 10.148785 7.603516 8.033789 6.131626 3.459770 5.574937 5.580967 7.895570 4.285835 4.292533 2.179718 9.547128 1.095323 8.158501 8.124041 7.642232 6.339967 6.347301 8.475620 6.878533 8.423725 4.200332 4.213615 2.507508 2.508710 10.159475 1.770234 0.000000 8.627817 6.412131 6.647867 5.022032 2.769059 4.312443 4.789206 6.607769 3.144676 3.771108 2.182147 8.134357 1.096786 6.944610 7.092051 6.114859 4.949029 5.674787 7.336817 5.653823 7.049141 3.006459 4.094142 2.542683 3.094312 8.851158 1.764917 1.770109 0.000000 2.0382688 0.3249096 0.3163716 -9.90697 -9.90053 -9.90020 -9.89938 -9.89929 -9.89686 -9.89084 -9.88239 -0.98348 -0.79064 -0.74911 -0.71421 -0.67908 -0.66797 -0.62192 -0.58420 -0.55364 -0.55172 -0.51779 -0.51350 -0.44897 -0.43229 -0.42541 -0.41050 -0.39926 -0.38945 -0.38014 -0.37849 -0.37484 -0.36545 -0.35054 -0.34014 -0.33264 -0.32357 -0.31986 -0.31062 -0.30103 -0.29818 -0.28844 -0.28710 -0.22824 -0.21436 -0.19842 -0.06665 -0.03617 -0.03056 0.08403 0.08844 0.09778 0.10459 0.10700 0.10853 0.11419 0.11652 0.12831 0.14339 0.14621 0.14882 0.15725 0.15919 0.16795 0.17105 0.18153 0.18371 0.18939 0.19387 0.20385 0.20866 0.21882 0.22134 0.24149 0.24478 0.26529 0.27039 0.27431 0.28189 0.28809 0.30092 0.30993 0.31673 0.32470 0.33606 0.33986 0.35740 0.36465 0.36961 0.37514 0.39213 0.39751 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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 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|28 H 1S|2S|29 H 1S|2S 1.13249 0.85920 0.97984 0.83107 1.28279 1.00643 1.10345 0.37967 0.26951 0.30170 1.17424 0.81413 0.72067 0.70641 0.87253 0.92766 0.88498 0.10269 0.27390 0.14494 1.17432 0.81408 0.73210 0.55124 0.86282 0.87888 0.89096 0.05054 0.02644 0.12359 1.17436 0.81395 0.75613 0.37524 0.89944 0.87788 0.82240 -0.15550 -0.11463 0.03724 1.17439 0.81397 0.75867 0.37462 0.90804 0.87234 0.81243 -0.16027 -0.11251 0.05127 1.17435 0.81399 0.75081 0.54105 0.92712 0.88485 0.82066 0.09934 0.19118 0.20207 1.17436 0.81399 0.75204 0.53575 0.92694 0.88049 0.82354 0.10245 0.17781 0.23702 1.17420 0.81433 0.72420 0.69768 0.93676 0.86352 0.92747 0.24659 0.12582 0.22340 1.17436 0.81400 0.75109 0.54318 0.92596 0.88231 0.82251 0.10689 0.16809 0.23250 1.17436 0.81399 0.75087 0.54133 0.92576 0.88448 0.82089 0.11845 0.19705 0.20018 1.17423 0.81421 0.72222 0.67581 0.87690 0.91555 0.89363 0.12776 0.19574 0.14335 1.17464 0.81384 0.80151 0.45512 0.91616 0.75123 0.82292 0.12152 0.12136 0.13396 1.17424 0.81436 0.72889 0.66576 0.92628 0.90814 0.88219 0.22607 0.20389 0.15560 0.51129 0.26036 0.51314 0.27302 0.50756 0.24042 0.51962 0.23891 0.52082 0.24170 0.51373 0.27930 0.51096 0.23553 0.51349 0.25257 0.52004 0.24198 0.52030 0.24198 0.51308 0.27749 0.51321 0.27767 0.51959 0.31146 0.51419 0.26083 0.51549 0.26420 0.51407 0.26014 2.3215 1.8937 -1.2463 3.2448 -86.3588 -78.3970 -80.2633 -8.3286 8.7660 -1.0391 -4.6857 3.2760 1.4097 -8.3286 8.7660 -1.0391 81.9962 12.3404 -14.9653 6.6847 48.4875 -39.3972 -4.1934 10.1144 -7.5106 -17.3236 -4215.5507 -505.7673 -405.6141 -320.0266 172.7423 -124.4015 5.1827 7.9622 10.4648 -780.4512 -742.8358 -147.8412 44.2347 17.1402 -51.7326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,8,11,9,10,6,7,2,12,3,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s4;s4;s3;s5s6;s5s7;s5;s1s3;s11;s2;s2;s3;s6;s7;s8;s8;s8;s9;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.475117 0.000000 2.470426 1.570985 0.000000 4.785090 1.521652 2.573282 0.000000 7.470857 4.396271 5.196512 2.874713 0.000000 5.237384 2.553965 3.285329 1.419665 2.464911 0.000000 5.909738 2.564949 3.555895 1.417247 2.464672 2.431600 0.000000 3.527202 2.583667 1.549194 3.125422 5.304434 4.003951 3.562231 0.000000 6.601497 3.855517 4.559673 2.462817 1.419908 1.410517 2.810836 5.003969 0.000000 7.149010 3.865384 4.760823 2.463657 1.417397 2.811734 1.413465 4.660799 2.430336 0.000000 8.932445 5.918103 6.660210 4.396741 1.522437 3.860678 3.864322 6.659213 2.559714 2.562303 0.000000 1.253733 2.508025 1.521316 3.878749 6.642347 4.599408 4.852522 2.505080 5.951287 6.151631 8.129416 0.000000 9.341413 6.634199 7.058221 5.167015 2.554852 4.601519 4.669475 6.826300 3.357535 3.447607 1.552846 8.575401 0.000000 3.330122 1.107432 2.187567 2.164220 4.884617 2.765066 3.359081 3.521345 4.129227 4.550600 6.384163 2.668878 7.218641 0.000000 3.876383 1.107832 2.193355 2.168715 4.896606 3.449274 2.670498 2.795459 4.620347 4.075067 6.395892 2.755255 7.172158 1.782469 0.000000 2.595833 2.194810 1.105777 2.793632 5.090509 2.999706 3.955688 2.191260 4.228715 4.954850 6.482862 2.141797 6.776837 2.535491 3.099995 0.000000 4.755385 2.753658 3.249035 2.179529 3.453594 1.097646 3.428925 4.271446 2.173765 3.909263 4.732571 4.365836 5.391696 2.620854 3.796573 2.704853 0.000000 5.998623 2.772101 3.721715 2.176741 3.452872 3.428834 1.097348 3.501875 3.908106 2.176219 4.737371 4.829520 5.493482 3.656384 2.431499 4.378595 4.339825 0.000000 3.908458 2.860766 2.203735 3.547003 5.786226 4.677235 3.709309 1.107336 5.667836 4.902765 7.145725 2.748820 7.402619 3.825950 2.621725 3.114977 5.047655 3.313033 0.000000 4.460636 2.808429 2.190202 2.765667 4.441399 3.552229 2.943979 1.103581 4.305711 3.821940 5.709550 3.467968 5.786678 3.836706 3.111063 2.557348 4.032415 3.031392 1.787716 0.000000 3.536703 3.549556 2.203837 4.108778 6.117542 4.795149 4.589901 1.104474 5.750564 5.583067 7.395510 2.787365 7.376112 4.367718 3.822997 2.524727 4.926646 4.561737 1.790827 1.789872 0.000000 7.153421 4.726463 5.313258 3.451676 2.178217 2.173291 3.908194 5.844882 1.097435 3.427072 2.760366 6.654522 3.397592 4.848772 5.579694 4.797767 2.495277 5.005443 6.602386 5.168731 6.486178 0.000000 8.036110 4.739589 5.617390 3.451876 2.176361 3.908968 2.175877 5.311849 3.427683 1.097296 2.766462 6.970202 3.555474 5.479961 4.760087 5.907538 5.006474 2.498168 5.397161 4.435578 6.216753 4.337962 0.000000 9.322530 6.389076 7.189878 4.893294 2.165146 4.110482 4.584622 7.382032 2.728370 3.398059 1.107211 8.617756 2.179404 6.687119 6.951108 6.911100 4.815202 5.526630 7.930347 6.495213 8.114870 2.543182 3.715631 0.000000 9.590454 6.393906 7.255957 4.894486 2.164949 4.605929 4.089785 7.165873 3.428319 2.692553 1.106697 8.698265 2.180650 6.899821 6.705163 7.219356 5.557979 4.783200 7.506563 6.210730 7.965220 3.762441 2.476210 1.776812 0.000000 2.067729 2.842424 2.227442 4.282883 7.094790 5.249099 5.022959 2.786451 6.576145 6.400022 8.595343 1.124879 9.104005 3.094131 2.627338 3.115718 5.172155 4.754126 2.560864 3.797059 3.155929 7.382688 7.099121 9.152617 9.044953 0.000000 9.197368 6.515547 6.835154 5.116304 2.823912 4.817887 4.442152 6.372005 3.778347 3.283941 2.203576 8.351404 1.105079 7.242605 6.950479 6.662010 5.689370 5.112558 6.868025 5.286041 6.884770 4.067527 3.211117 3.104615 2.543379 8.799564 0.000000 10.434637 7.716667 8.162931 6.234461 3.513044 5.631296 5.690021 7.914890 4.323401 4.396935 2.204605 9.679640 1.105571 8.274715 8.237689 7.864528 6.387002 6.477863 8.475503 6.863987 8.442670 4.213047 4.347652 2.515826 2.520448 10.206741 1.790888 0.000000 8.909372 6.504209 6.757623 5.108916 2.820049 4.338487 4.897893 6.608224 3.148924 3.881458 2.203630 8.260100 1.105137 7.033007 7.182662 6.318127 4.956943 5.811469 7.324006 5.612121 7.051140 2.966430 4.241660 2.544385 3.105467 8.903687 1.784079 1.790341 0.000000 2.0365682 0.3110827 0.3061706 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5614 LenP2D= 18988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.51D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.056478832270 -541.113419663804 -0.056940831535 -541.284510344567 -0.171090680763 -540.760901896230 0.523608448337 -541.291190230205 -0.530288333975 -541.348648195504 -0.057457965300 -541.349114691197 -0.000466495693 -541.349166384262 -0.000051693065 -541.349169378221 -0.000002993959 -541.349212456464 -0.000043078242 -541.349212356763 0.000000099701 -541.349212609702 -0.000000252940 -541.349212634158 -0.000000024456 -541.349212640949 -0.000000006791 -541.349212641694 -0.000000000745 -541.349212641743 -0.000000000050 -541.349212641741 0.000000000002 -541.349212642 17 5.391240025798e+02 -2.747018503791e+03 9.223424771722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13339121e-01 7.45048221e-01 -4.90351731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 1 1 -0.038188913 -0.045953236 0.038174202 -0.002299354 -0.007317416 -0.010564833 -0.005682032 -0.002884021 0.006286805 -0.008876651 -0.000951213 -0.006391949 0.010859303 -0.001831180 -0.003139342 -0.002526081 -0.003394267 0.003692751 -0.001226469 0.004235510 -0.001727954 0.006448093 0.007292693 0.003860323 0.001335314 -0.003092057 0.003802263 0.002118469 0.004514827 -0.001308990 0.008040222 -0.004949705 -0.007252286 0.041227853 0.030938309 -0.017295147 0.004248494 0.003384136 0.005519477 -0.000122182 0.001125216 0.002472284 -0.000211996 0.001745854 0.001397984 -0.006279312 0.001735947 -0.007653650 -0.003543558 -0.004385215 0.001252014 -0.003687480 0.002973485 -0.003728811 -0.003839720 0.002489378 -0.006612016 0.003350840 0.000638833 0.000186288 -0.003475932 0.001186284 0.004224158 0.003700680 -0.003766123 0.002291794 0.003917264 0.003675017 -0.002515239 -0.001266621 0.000825840 0.001587456 -0.001281176 0.001159475 0.001347429 -0.004657339 0.007668331 -0.012190881 -0.002460572 0.005090016 -0.001109004 0.006923698 0.000765008 0.001299046 -0.002544844 -0.002919727 0.004095830 0.045953236 0.010513494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.357279792376 -541.357295750849 -0.000015958473 -541.357295786297 -0.000000035448 -541.357295794827 -0.000000008530 -541.357295811078 -0.000000016251 -541.357295812511 -0.000000001434 -541.357295812564 -0.000000000053 -541.357295812593 -0.000000000030 -541.357295813 8 5.384744639226e+02 -2.726692924785e+03 9.125417098656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767950 -9.987124 -9.919468 -9.917163 -9.914162 -9.913567 -9.906824 -9.906145 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0.674410 0.714454 0.732986 0.760016 0.768643 0.779677 0.833114 0.852082 0.880043 0.899164 0.929281 0.957851 0.960610 0.977959 0.994143 1.012641 1.042059 1.053979 1.077453 1.084561 1.086618 1.104688 1.113055 1.119272 1.134502 1.142895 1.159462 1.184827 1.221994 1.283826 1.339283 1.386924 1.402570 1.482028 1.640367 22.323561 22.451303 22.527882 22.569883 22.578589 22.587512 22.630682 22.647594 22.664711 22.673984 22.715896 22.788567 41.506120 29.117411 15.955727 15.957381 15.955662 15.955921 15.956815 15.954692 15.954575 15.954804 15.954811 15.957647 15.957008 15.957845 2.685438 1.461294 1.417706 1.458605 1.595815 1.473241 1.448008 1.536040 1.488397 1.414891 1.375424 1.238094 1.119928 1.129310 1.153721 1.321057 1.293879 1.154235 1.458747 1.184291 1.184725 1.540853 1.194065 1.267531 1.376118 1.345773 1.365539 1.208487 1.159786 1.245619 1.445596 1.291842 1.135343 1.391888 2.085648 2.050554 1.359394 1.480937 1.403932 1.102506 1.171418 1.067739 1.198318 1.027862 1.064627 1.064642 1.101653 1.046975 1.324923 1.247686 1.084857 1.158345 1.297444 1.229637 1.092740 1.044668 1.299912 1.254809 1.354848 1.256168 1.025043 1.049942 1.258509 1.185676 1.247939 1.305197 1.294339 1.581937 1.269512 1.493019 1.628711 1.441749 1.411988 1.494512 1.563892 1.705535 1.710832 1.548195 1.755699 2.109446 2.167236 1.822280 2.086396 2.135932 2.058288 2.071268 2.047918 2.058967 1.986406 1.863787 1.960423 2.088327 1.887851 3.119489 1.805521 2.283183 2.313980 2.158003 2.745553 2.820099 2.055548 1.820476 2.278575 2.481025 2.302631 2.411567 2.436296 2.519196 2.896255 2.906304 2.830382 3.023020 3.014783 3.022634 3.100979 3.041738 2.910027 3.051299 2.897820 2.483781 2.619243 2.832887 2.651235 2.610314 2.649042 2.659990 2.744660 2.562933 2.615378 2.726111 2.698167 2.666590 2.757193 2.790494 2.960031 5.003271 57.409161 57.408160 57.413011 57.407617 57.408162 57.402975 57.396909 57.380890 57.383810 57.385374 57.397695 57.383367 105.846495 5.384744639226D+02 PT1869.900S Sat Jan 6 04:26:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H -0.146139 -0.622157 -0.104988 0.513488 0.507061 -0.405425 -0.424384 -0.733980 -0.420869 -0.427357 -0.539408 -0.112268 -0.685407 0.228341 0.213836 0.252012 0.241468 0.237485 0.206969 0.253514 0.233942 0.237981 0.237718 0.209425 0.209117 0.168957 0.224978 0.220307 0.225783 0.00000 -9.91357 -9.90682 -9.90615 -9.90543 -9.90524 -9.90185 -9.89683 -9.88807 -0.95843 -0.78460 -0.74601 -0.71140 -0.67531 -0.66631 -0.62177 -0.58692 -0.55497 -0.55087 -0.51572 -0.51123 -0.44635 -0.43014 -0.41983 -0.41033 -0.39951 -0.38641 -0.37932 -0.37543 -0.37246 -0.36393 -0.34792 -0.34042 -0.33055 -0.32160 -0.32015 -0.31273 -0.30197 -0.29807 -0.29070 -0.29014 -0.22757 -0.21549 -0.20187 -0.07743 -0.04054 -0.03642 0.07963 0.08554 0.09321 0.10159 0.10450 0.10561 0.11018 0.11267 0.12695 0.14001 0.14354 0.14603 0.15227 0.15753 0.16276 0.16683 0.17540 0.17661 0.18391 0.18899 0.19809 0.20315 0.21466 0.22239 0.23685 0.24089 0.26165 0.26865 0.26902 0.27587 0.27717 0.29429 0.30112 0.30962 0.31737 0.33286 0.33450 0.35128 0.35891 0.36311 0.36484 0.38373 0.39543 0.39674 0.40315 0.41175 0.42232 0.43617 0.43847 0.44131 0.45549 0.46688 0.47934 0.49254 0.50684 0.51232 0.53015 0.55052 0.58920 0.60361 0.63044 0.63632 0.66735 0.67441 0.71445 0.73299 0.76002 0.76864 0.77968 0.83311 0.85208 0.88004 0.89916 0.92928 0.95785 0.96061 0.97796 0.99414 1.01264 1.04206 1.05398 1.07745 1.08456 1.08662 1.10469 1.11305 1.11927 1.13450 1.14289 1.15946 1.18483 1.22199 1.28383 1.33928 1.38692 1.40257 1.48203 1.64037 22.32356 22.45130 22.52788 22.56988 22.57859 22.58751 22.63068 22.64759 22.66471 22.67398 22.71590 22.78857 41.50612 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76795 -9.98712 -9.91947 -9.91716 -9.91416 -9.91357 -9.90682 -9.90615 -9.90543 -9.90524 -9.90185 -9.89683 -9.88807 -0.95843 -0.78460 -0.74601 -0.71140 -0.67531 -0.66631 -0.62177 -0.58692 -0.55497 -0.55087 -0.51572 -0.51123 -0.44635 -0.43014 -0.41983 -0.41033 -0.39951 -0.38641 -0.37932 -0.37543 -0.37246 -0.36393 -0.34792 -0.34042 -0.33055 -0.32160 -0.32015 -0.31273 -0.30197 -0.29807 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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|28 H 1S|2S|29 H 1S|2S 1.13257 0.85913 0.98268 0.85326 1.24204 1.00459 1.10966 0.36776 0.28989 0.33608 1.17428 0.81414 0.72093 0.71035 0.86180 0.92913 0.87783 0.10271 0.26560 0.14658 1.17434 0.81409 0.73171 0.55885 0.85592 0.87757 0.88942 0.03782 0.04438 0.12784 1.17441 0.81399 0.75485 0.40055 0.89084 0.86376 0.82371 -0.15010 -0.09212 0.01822 1.17443 0.81400 0.75791 0.39911 0.89909 0.85710 0.81399 -0.15013 -0.08490 0.03073 1.17439 0.81402 0.75025 0.55671 0.91882 0.87323 0.82106 0.09434 0.19433 0.19618 1.17440 0.81402 0.75147 0.55209 0.91795 0.86479 0.82780 0.10375 0.17882 0.23215 1.17424 0.81435 0.72353 0.70730 0.93450 0.85111 0.92193 0.24182 0.12637 0.21626 1.17439 0.81402 0.75049 0.55833 0.91713 0.87097 0.82332 0.09866 0.16877 0.22838 1.17440 0.81403 0.75069 0.55478 0.91592 0.86903 0.82559 0.11588 0.20057 0.19671 1.17426 0.81423 0.72201 0.68173 0.86897 0.91505 0.88836 0.13009 0.19467 0.14276 1.17471 0.81386 0.79991 0.46524 0.90183 0.74321 0.80611 0.10874 0.12768 0.14453 1.17428 0.81438 0.72743 0.67746 0.91957 0.90352 0.87198 0.22188 0.20670 0.15498 0.51183 0.25688 0.51291 0.27692 0.51297 0.23697 0.51591 0.25060 0.51657 0.25401 0.50891 0.28902 0.50844 0.23956 0.51020 0.25814 0.51616 0.25295 0.51624 0.25314 0.51328 0.27697 0.51401 0.27686 0.50985 0.33569 0.51061 0.26755 0.51124 0.27153 0.51091 0.26665 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H -0.177660 -0.603349 -0.111943 0.501896 0.488683 -0.393320 -0.417244 -0.711434 -0.404458 -0.417590 -0.532115 -0.085824 -0.672185 0.231290 0.210169 0.250063 0.233487 0.229420 0.202075 0.252004 0.231665 0.230888 0.230615 0.209751 0.209137 0.154467 0.221842 0.217227 0.222441 0.00000 1.13788770e+00 7.51033843e-01 -4.21299370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8922 1.9089 -1.0708 3.6271 -90.1570 -78.6356 -79.7260 -8.6812 8.3419 -1.7085 -7.3174 4.2040 3.1135 -8.6812 8.3419 -1.7085 118.8377 11.6082 -11.9140 6.9086 53.5040 -36.9821 -4.6772 9.9230 -5.6472 -16.1908 -4540.0260 -493.4246 -426.5756 -358.5377 175.3915 -133.5108 -0.7854 1.4798 1.3492 -803.8512 -764.4777 -147.0899 35.5945 13.5779 -52.0836 0 -541.3572958 5.986E-9 4.653E-6 -5.4403378,3.1255416,2.3147962,-6.4542746,6.2019907,-1.2702205 C01 [X(C12H16O1)] 1.1378877 0.7510338 -0.4212994 @ 0.000006277 0.000010656 -0.000005070 0.000007381 -0.000004510 -0.000010259 -0.000003266 0.000016513 0.000014808 -0.000003749 -0.000005159 0.000000002 -0.000000713 -0.000000169 -0.000000432 0.000003713 -0.000000169 0.000003153 -0.000000293 0.000001218 0.000002302 0.000000469 -0.000009580 -0.000007847 -0.000002643 0.000000204 0.000003259 0.000001153 -0.000003548 -0.000002801 0.000000215 -0.000000133 0.000000896 -0.000005675 -0.000017073 0.000012811 0.000001506 0.000001660 -0.000002270 -0.000000915 -0.000000799 0.000005234 -0.000001860 -0.000001914 0.000001584 0.000000472 -0.000000061 0.000000874 -0.000001634 0.000001463 0.000003674 0.000000030 -0.000003602 -0.000002772 -0.000002268 0.000001783 -0.000003116 0.000000465 0.000002182 -0.000001765 0.000001428 0.000004618 -0.000001366 0.000000992 0.000001053 0.000002362 0.000000161 -0.000002747 -0.000002390 0.000000088 -0.000000262 0.000001648 0.000000165 -0.000002698 -0.000001520 -0.000001252 0.000004346 -0.000006882 -0.000000191 0.000001740 -0.000003175 0.000000344 0.000002146 -0.000001184 -0.000000401 0.000002841 0.000000243 160.12779999999998 AuxInfo=1/0/N:13,8,11,9,10,6,7,2,12,3,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s4;s4;s3;s5s6;s5s7;s5;s1s3;s11;s2;s2;s3;s6;s7;s8;s8;s8;s9;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000228983 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,8,11,9,10,6,7,2,12,3,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s4;s4;s3;s5s6;s5s7;s5;s1s3;s11;s2;s2;s3;s6;s7;s8;s8;s8;s9;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24620.inp" -scrdir="/scratch/" chk=000228983-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 000228983 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000031 0.112964 0.032065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.104699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.3195033082 162 376 162 48 48 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,8,11,9,10,6,7,2,12,3,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s4;s4;s3;s5s6;s5s7;s5;s1s3;s11;s2;s2;s3;s6;s7;s8;s8;s8;s9;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.475116 0.000000 2.470426 1.570985 0.000000 4.785089 1.521652 2.573281 0.000000 7.470857 4.396271 5.196511 2.874713 0.000000 5.237384 2.553965 3.285329 1.419665 2.464911 0.000000 5.909738 2.564949 3.555895 1.417247 2.464672 2.431600 0.000000 3.527201 2.583666 1.549193 3.125421 5.304434 4.003951 3.562231 0.000000 6.601497 3.855517 4.559672 2.462817 1.419908 1.410517 2.810835 5.003969 0.000000 7.149009 3.865383 4.760822 2.463657 1.417397 2.811733 1.413465 4.660799 2.430336 0.000000 8.932444 5.918102 6.660210 4.396740 1.522437 3.860677 3.864322 6.659213 2.559714 2.562303 0.000000 1.253733 2.508025 1.521317 3.878749 6.642348 4.599408 4.852522 2.505079 5.951287 6.151630 8.129416 0.000000 9.341413 6.634200 7.058221 5.167016 2.554852 4.601519 4.669475 6.826300 3.357535 3.447608 1.552847 8.575402 0.000000 3.330121 1.107432 2.187567 2.164220 4.884617 2.765066 3.359081 3.521344 4.129227 4.550599 6.384163 2.668878 7.218642 0.000000 3.876383 1.107832 2.193356 2.168715 4.896606 3.449274 2.670498 2.795459 4.620347 4.075066 6.395891 2.755256 7.172158 1.782469 0.000000 2.595832 2.194810 1.105777 2.793632 5.090510 2.999707 3.955688 2.191259 4.228715 4.954850 6.482863 2.141797 6.776838 2.535491 3.099996 0.000000 4.755385 2.753657 3.249034 2.179528 3.453593 1.097646 3.428925 4.271445 2.173765 3.909262 4.732571 4.365836 5.391696 2.620854 3.796573 2.704853 0.000000 5.998623 2.772100 3.721715 2.176741 3.452872 3.428834 1.097348 3.501875 3.908106 2.176219 4.737371 4.829520 5.493482 3.656384 2.431498 4.378595 4.339825 0.000000 3.908458 2.860766 2.203735 3.547002 5.786226 4.677235 3.709309 1.107336 5.667836 4.902765 7.145725 2.748820 7.402619 3.825949 2.621725 3.114977 5.047655 3.313032 0.000000 4.460636 2.808428 2.190201 2.765667 4.441399 3.552229 2.943979 1.103581 4.305711 3.821940 5.709550 3.467968 5.786679 3.836706 3.111063 2.557349 4.032415 3.031392 1.787715 0.000000 3.536702 3.549555 2.203836 4.108777 6.117542 4.795149 4.589900 1.104473 5.750564 5.583066 7.395510 2.787364 7.376112 4.367717 3.822997 2.524727 4.926645 4.561736 1.790826 1.789872 0.000000 7.153421 4.726463 5.313257 3.451675 2.178217 2.173291 3.908193 5.844881 1.097435 3.427071 2.760367 6.654522 3.397593 4.848771 5.579693 4.797767 2.495277 5.005443 6.602386 5.168732 6.486178 0.000000 8.036109 4.739589 5.617389 3.451876 2.176361 3.908967 2.175877 5.311849 3.427683 1.097296 2.766462 6.970201 3.555474 5.479960 4.760086 5.907538 5.006473 2.498167 5.397160 4.435578 6.216752 4.337962 0.000000 9.322529 6.389076 7.189877 4.893294 2.165146 4.110482 4.584622 7.382032 2.728369 3.398058 1.107211 8.617756 2.179405 6.687119 6.951107 6.911100 4.815201 5.526630 7.930346 6.495213 8.114870 2.543182 3.715631 0.000000 9.590454 6.393906 7.255957 4.894486 2.164949 4.605929 4.089786 7.165873 3.428319 2.692554 1.106697 8.698265 2.180650 6.899821 6.705162 7.219356 5.557978 4.783200 7.506563 6.210731 7.965220 3.762441 2.476211 1.776812 0.000000 2.067729 2.842423 2.227442 4.282882 7.094789 5.249099 5.022959 2.786451 6.576145 6.400022 8.595342 1.124879 9.104005 3.094131 2.627338 3.115718 5.172155 4.754125 2.560864 3.797059 3.155929 7.382687 7.099120 9.152616 9.044953 0.000000 9.197367 6.515548 6.835154 5.116304 2.823913 4.817888 4.442152 6.372005 3.778348 3.283942 2.203577 8.351405 1.105079 7.242605 6.950479 6.662011 5.689370 5.112558 6.868026 5.286042 6.884770 4.067528 3.211118 3.104615 2.543379 8.799564 0.000000 10.434636 7.716667 8.162930 6.234461 3.513043 5.631296 5.690020 7.914890 4.323401 4.396935 2.204605 9.679640 1.105571 8.274714 8.237688 7.864528 6.387001 6.477863 8.475503 6.863987 8.442669 4.213047 4.347652 2.515826 2.520447 10.206740 1.790887 0.000000 8.909372 6.504208 6.757622 5.108915 2.820049 4.338486 4.897893 6.608224 3.148924 3.881458 2.203630 8.260099 1.105137 7.033006 7.182662 6.318127 4.956943 5.811469 7.324006 5.612121 7.051139 2.966430 4.241660 2.544384 3.105467 8.903687 1.784079 1.790341 0.000000 C12H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,8,11,9,10,6,7,2,12,3,5,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;s4;s4;s3;s5s6;s5s7;s5;s1s3;s11;s2;s2;s3;s6;s7;s8;s8;s8;s9;s10;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0365686 0.3110827 0.3061706 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= 6105 NPrTT= 30702 LenC2= 5614 LenP2D= 18988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.51D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.081212465753 -541.177968462452 -0.096755996699 -541.266173863324 -0.088205400872 -540.694392079451 0.571781783873 -541.300343059052 -0.605950979600 -541.355961258181 -0.055618199129 -541.357107990026 -0.001146731845 -541.357233901323 -0.000125911297 -541.357239390079 -0.000005488756 -541.357308709352 -0.000069319273 -541.357308206438 0.000000502914 -541.357308987449 -0.000000781010 -541.357308996680 -0.000000009231 -541.357309028902 -0.000000032221 -541.357309030725 -0.000000001824 -541.357309030750 -0.000000000025 -541.357309030749 0.000000000001 -541.357309031 17 5.384743359346e+02 -2.726692821323e+03 9.125416730496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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=89340018. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.08D-15 1.11D-09 XBig12= 2.79D+02 7.79D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 7.12D+01 1.75D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 1.81D-01 4.02D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 5.56D-05 1.29D-03. 43 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 4.64D-09 6.34D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 3.31D-13 6.42D-08. 1 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 2.89D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 395 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.164 4.740 119.933 6.060 -10.515 90.844 290.332 19.587 243.872 9.405 -39.159 145.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1255.300S Sat Jan 6 04:31:50 2018 -18.76795 -9.98713 -9.91947 -9.91717 -9.91417 -9.91357 -9.90683 -9.90615 -9.90544 -9.90525 -9.90185 -9.89683 -9.88806 -0.95843 -0.78460 -0.74601 -0.71140 -0.67531 -0.66631 -0.62177 -0.58692 -0.55497 -0.55087 -0.51572 -0.51123 -0.44635 -0.43014 -0.41984 -0.41033 -0.39951 -0.38641 -0.37932 -0.37543 -0.37246 -0.36393 -0.34792 -0.34042 -0.33055 -0.32160 -0.32015 -0.31273 -0.30197 -0.29807 -0.29071 -0.29014 -0.22757 -0.21549 -0.20188 -0.07744 -0.04054 -0.03641 0.07963 0.08553 0.09321 0.10159 0.10450 0.10562 0.11018 0.11267 0.12696 0.14001 0.14354 0.14603 0.15228 0.15753 0.16275 0.16684 0.17540 0.17661 0.18392 0.18900 0.19809 0.20314 0.21468 0.22239 0.23686 0.24089 0.26164 0.26865 0.26903 0.27588 0.27716 0.29429 0.30111 0.30961 0.31737 0.33286 0.33449 0.35127 0.35892 0.36309 0.36482 0.38373 0.39542 0.39671 0.40313 0.41173 0.42230 0.43613 0.43845 0.44130 0.45548 0.46683 0.47932 0.49251 0.50681 0.51232 0.53011 0.55051 0.58920 0.60361 0.63043 0.63631 0.66734 0.67443 0.71444 0.73298 0.76000 0.76859 0.77961 0.83312 0.85208 0.88003 0.89915 0.92927 0.95784 0.96062 0.97796 0.99414 1.01264 1.04205 1.05395 1.07745 1.08456 1.08661 1.10470 1.11305 1.11927 1.13450 1.14290 1.15948 1.18486 1.22200 1.28383 1.33930 1.38691 1.40256 1.48202 1.64036 22.32356 22.45130 22.52788 22.56988 22.57859 22.58751 22.63068 22.64760 22.66471 22.67398 22.71589 22.78856 41.50612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H -0.177652 -0.603180 -0.112160 0.501624 0.488460 -0.393128 -0.417134 -0.711278 -0.404312 -0.417684 -0.532010 -0.085840 -0.672189 0.231295 0.210150 0.250117 0.233479 0.229385 0.202043 0.251997 0.231650 0.230867 0.230671 0.209731 0.209136 0.154459 0.221843 0.217219 0.222444 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 -0.177652 -0.161735 0.137957 0.501624 0.488460 -0.159649 -0.187749 -0.025588 -0.173445 -0.187014 -0.113143 0.068619 -0.010684 0.00000 1.19253511e+00 7.63444499e-01 -1.76710541e-01 1.84163681e+02 4.74017656e+00 1.19933478e+02 6.05956913e+00 -1.05150366e+01 9.08437137e+01 -14.7262 -7.1130 0.0003 0.0008 0.0008 3.4942 10.0715 34.4038 42.7020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2433 34.1694 42.6831 54.0614 60.9387 133.5686 194.7054 209.2800 222.1097 252.8442 284.3766 324.2933 344.0714 381.3008 403.5104 412.9302 472.9294 535.2337 585.9569 638.2377 708.7433 755.1851 783.3773 806.5926 831.5071 851.2154 864.6428 894.5256 911.0534 948.2293 956.5331 968.9737 972.6171 1013.7516 1037.5245 1062.6989 1069.5925 1090.9704 1128.3473 1139.8789 1190.7611 1205.6290 1214.7101 1219.6410 1241.9466 1253.8927 1308.8200 1312.4011 1317.9350 1326.4806 1381.1061 1383.7616 1385.6816 1392.8065 1410.7453 1468.5529 1471.2728 1473.4632 1474.7911 1480.3282 1489.2983 1506.9156 1582.2586 1623.0081 1643.9323 2832.3095 2977.0757 2978.7506 2979.9608 2985.4510 3025.1748 3036.5750 3042.4547 3073.9511 3077.7245 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