Gaussian 09 GINC-KIMIK2124 CBGUSER 000007096 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:26NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23747.inp" -scrdir="/scratch/" chk=000007096.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007096 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 7 5 6 21 5 13 14 6 15 16 17 18 19 20 8 9 10 22 11 23 12 24 12 25 26 1.4692 1.467 1.3995 1.4622 1.4618 1.0197 1.5282 1.0977 1.0961 1.5285 1.0971 1.0975 1.0973 1.0955 1.0956 1.0973 1.4095 1.4093 1.3949 1.0877 1.3949 1.0871 1.3947 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 5 5 6 1 1 1 5 5 13 1 1 1 6 6 15 2 2 2 3 3 17 2 2 2 4 4 19 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 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 4 7 7 6 21 21 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 8 9 9 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 115.6951 118.0629 119.7158 110.1151 109.2514 109.2593 110.494 109.1259 111.6501 110.1649 108.1816 107.1659 110.5232 110.6724 109.807 108.1454 109.6211 108.0168 111.3966 109.9119 109.0523 110.1658 109.1743 107.0296 111.4451 109.0968 109.872 109.1828 110.1427 106.9885 121.009 121.0005 117.9906 121.0027 120.2999 118.6932 121.0014 121.0808 117.9133 120.0014 120.0121 119.9863 120.0021 120.0235 119.9742 120.0019 120.0011 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 4 4 6 6 6 21 21 21 5 5 5 21 21 21 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 13 14 5 13 14 6 15 16 6 15 16 8 9 8 9 3 17 18 3 17 18 4 19 20 4 19 20 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 20 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 49.2189 -72.0552 169.6671 -159.1507 79.5752 -38.7025 -49.1669 -168.9467 71.8925 159.7004 39.9206 -79.2402 60.0005 -119.9818 -149.5378 30.48 59.5653 -62.8282 -179.8696 179.5644 57.1709 -59.8705 -59.5245 179.8397 62.8447 -179.5188 59.8454 -57.1495 -53.3927 68.8544 -173.8861 67.2633 -170.4896 -53.2302 -175.894 -53.6469 63.6126 53.3362 173.9216 -68.8771 174.6256 -64.789 52.4123 -67.8335 52.7518 169.9531 -179.9693 0.7846 0.0135 -179.2326 179.9719 0.7621 -0.0108 -179.2207 -0.0108 -179.8412 179.2471 -0.5833 0.0056 -179.825 179.2398 -0.5908 0.0052 179.9971 179.8356 -0.1724 -0.0026 -179.9945 179.8281 -0.1639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4797 LenP2D= 16771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.18D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00505 0.00680 0.00877 0.01107 0.01411 0.01923 0.02015 0.02026 0.02088 0.02113 0.02154 0.02157 0.02159 0.02168 0.02185 0.02904 0.04444 0.04759 0.04963 0.05539 0.05896 0.06246 0.06321 0.07386 0.08532 0.08783 0.09075 0.09161 0.09267 0.09616 0.11912 0.12671 0.15752 0.15988 0.15999 0.16007 0.16045 0.16172 0.16445 0.21734 0.21972 0.22355 0.22624 0.23133 0.28195 0.29495 0.31641 0.33512 0.33921 0.33976 0.33985 0.33991 0.34075 0.34175 0.34201 0.34567 0.35015 0.35200 0.35258 0.35274 0.35389 0.36052 0.36538 0.39587 0.41234 0.42679 0.44329 0.44540 0.45637 0.46401 0.48009 0.48338 RFO step: Lambda=-9.98836703D-07. 1 2 3 0.00197254 0.00000568 0.00000000 0.00000375 0.00000257 0.00000257 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 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 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 2.80716 2.79436 2.68093 2.79259 2.79032 1.94101 2.90811 2.10466 2.07909 2.91381 2.08535 2.10619 2.11339 2.08865 2.08865 2.11361 2.70264 2.70020 2.66066 2.06872 2.66769 2.06689 2.67517 2.07209 2.66843 2.07223 2.06899 1.97036 2.08929 2.08524 1.93983 1.97388 1.97199 1.93668 1.91846 1.91988 1.89233 1.90955 1.88603 1.93083 1.90369 1.94188 1.88761 1.90506 1.89359 1.89906 1.96693 1.90724 1.89250 1.90526 1.89209 1.91692 1.90822 1.96442 1.90047 1.88318 1.88943 2.10848 2.12525 2.04889 2.11316 2.09819 2.07135 2.11147 2.10271 2.06872 2.11255 2.07725 2.09331 2.11321 2.07620 2.09367 2.06702 2.10730 2.10886 0.94453 -1.14847 3.06003 -2.74060 1.44958 -0.62510 -0.92584 -3.00000 1.19490 2.75791 0.68375 -1.40454 0.68599 -2.49278 -3.03470 0.06972 1.05999 -1.03961 3.13886 -2.98351 1.20007 -0.90464 -1.05463 -3.13894 1.04384 2.98786 0.90355 -1.19685 -0.98696 1.15804 -3.06707 1.12154 -3.01663 -0.95857 -3.10853 -0.96352 1.09455 0.96482 3.05387 -1.18228 3.04871 -1.14543 0.90161 -1.17749 0.91155 2.95859 3.10263 -0.00498 -0.00336 -3.11097 -3.09341 0.07422 0.01222 -3.10334 -0.00538 -3.13317 3.10274 -0.02504 -0.01260 -3.13913 3.10345 -0.02308 0.00532 -3.13775 3.13297 -0.01010 0.00360 -3.13651 3.12998 -0.01013 -0.00035 -0.00014 -0.00001 0.00012 0.00015 0.00015 0.00005 0.00007 0.00010 0.00006 0.00002 0.00012 0.00009 0.00004 0.00004 0.00006 0.00001 0.00017 0.00004 0.00003 -0.00007 0.00001 -0.00002 0.00003 0.00010 0.00002 0.00002 0.00007 -0.00008 0.00003 -0.00007 0.00001 0.00001 0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00006 -0.00003 0.00003 0.00002 -0.00007 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00011 0.00002 0.00001 0.00004 0.00005 -0.00001 -0.00009 0.00008 0.00001 -0.00001 -0.00006 0.00006 -0.00003 -0.00007 0.00010 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00005 -0.00003 0.00002 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00003 0.00002 0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00006 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00084 -0.00037 -0.00056 0.00008 0.00009 0.00018 -0.00010 0.00030 0.00043 -0.00005 0.00034 0.00036 0.00059 0.00031 0.00041 0.00052 -0.00013 0.00054 0.00029 0.00022 -0.00003 0.00017 0.00002 0.00015 0.00043 0.00010 0.00012 0.00135 0.00087 0.00040 0.00017 -0.00075 -0.00047 0.00070 0.00053 -0.00024 0.00039 -0.00102 -0.00038 0.00055 -0.00016 0.00045 0.00038 -0.00066 -0.00058 0.00017 0.00057 -0.00015 -0.00010 -0.00034 -0.00018 -0.00020 -0.00001 0.00046 -0.00026 0.00024 -0.00026 -0.00002 0.00007 -0.00002 -0.00002 -0.00014 0.00015 0.00008 -0.00053 0.00045 0.00007 -0.00019 0.00012 -0.00014 0.00008 0.00005 0.00004 -0.00006 0.00002 -0.00290 -0.00417 -0.00389 0.00191 0.00064 0.00093 0.00245 0.00175 0.00230 -0.00250 -0.00319 -0.00265 -0.00281 -0.00190 0.00263 0.00354 0.00002 -0.00033 -0.00038 -0.00109 -0.00144 -0.00149 -0.00033 0.00010 0.00014 0.00093 0.00137 0.00140 0.00185 0.00259 0.00213 0.00318 0.00392 0.00347 0.00237 0.00311 0.00265 -0.00115 -0.00143 -0.00174 -0.00078 -0.00107 -0.00138 -0.00163 -0.00192 -0.00223 0.00012 0.00043 -0.00076 -0.00046 -0.00078 -0.00070 0.00011 0.00019 0.00094 0.00077 0.00062 0.00046 0.00038 0.00062 0.00029 0.00052 -0.00042 -0.00024 -0.00026 -0.00008 -0.00023 -0.00041 -0.00047 -0.00065 -0.00080 -0.00043 0.00005 0.00025 0.00029 0.00021 0.00035 -0.00008 -0.00006 0.00020 -0.00023 0.00006 -0.00017 -0.00015 -0.00023 -0.00018 0.00020 0.00012 -0.00007 -0.00016 -0.00023 -0.00010 -0.00016 -0.00005 -0.00007 -0.00004 -0.00005 0.00039 0.00044 0.00051 -0.00034 0.00003 -0.00015 0.00004 0.00002 0.00027 -0.00008 0.00009 -0.00036 0.00019 -0.00007 0.00015 0.00000 -0.00016 -0.00012 0.00024 -0.00038 -0.00023 0.00028 -0.00013 0.00023 -0.00037 -0.00024 -0.00026 0.00016 0.00051 0.00023 0.00033 -0.00017 -0.00014 0.00006 -0.00003 -0.00001 -0.00007 -0.00017 0.00024 0.00002 0.00000 -0.00003 0.00020 -0.00001 -0.00020 -0.00008 0.00012 -0.00004 -0.00075 -0.00069 -0.00043 0.00179 0.00184 0.00210 0.00008 0.00000 0.00011 -0.00242 -0.00250 -0.00239 -0.00288 -0.00232 -0.00022 0.00034 0.00010 -0.00017 -0.00006 -0.00038 -0.00065 -0.00053 -0.00034 -0.00016 -0.00012 0.00005 0.00022 0.00026 0.00051 0.00037 0.00073 0.00052 0.00037 0.00073 0.00009 -0.00006 0.00031 0.00034 -0.00007 0.00057 0.00037 -0.00004 0.00060 0.00014 -0.00028 0.00037 0.00096 0.00028 0.00042 -0.00026 0.00007 -0.00008 0.00062 0.00048 -0.00118 -0.00049 -0.00051 0.00017 -0.00093 -0.00038 -0.00080 -0.00024 0.00087 0.00046 0.00018 -0.00024 0.00017 0.00059 -0.00038 0.00004 -0.00165 -0.00080 -0.00051 0.00033 0.00038 0.00039 0.00025 0.00022 0.00037 0.00016 0.00011 0.00042 0.00042 0.00016 0.00018 0.00034 0.00007 0.00066 0.00022 0.00006 -0.00025 0.00007 -0.00014 0.00010 0.00036 0.00006 0.00008 0.00173 0.00129 0.00090 -0.00017 -0.00072 -0.00062 0.00073 0.00055 0.00004 0.00031 -0.00093 -0.00074 0.00074 -0.00023 0.00060 0.00038 -0.00082 -0.00071 0.00040 0.00020 -0.00039 0.00018 -0.00047 0.00006 -0.00057 -0.00024 0.00020 -0.00010 0.00075 -0.00003 0.00030 -0.00010 -0.00016 0.00004 -0.00017 0.00014 0.00002 -0.00071 0.00069 0.00008 -0.00018 0.00009 0.00006 0.00007 -0.00014 -0.00005 0.00006 -0.00002 -0.00365 -0.00487 -0.00432 0.00369 0.00248 0.00303 0.00253 0.00176 0.00241 -0.00493 -0.00570 -0.00505 -0.00569 -0.00421 0.00240 0.00388 0.00012 -0.00050 -0.00043 -0.00147 -0.00209 -0.00202 -0.00067 -0.00005 0.00001 0.00098 0.00159 0.00166 0.00236 0.00296 0.00286 0.00370 0.00429 0.00420 0.00246 0.00306 0.00296 -0.00081 -0.00150 -0.00118 -0.00041 -0.00111 -0.00078 -0.00149 -0.00219 -0.00186 0.00107 0.00071 -0.00035 -0.00071 -0.00071 -0.00077 0.00074 0.00067 -0.00025 0.00028 0.00011 0.00063 -0.00055 0.00024 -0.00050 0.00028 0.00045 0.00022 -0.00008 -0.00032 -0.00006 0.00018 -0.00085 -0.00061 2.80551 2.79356 2.68043 2.79292 2.79070 1.94140 2.90835 2.10488 2.07946 2.91396 2.08546 2.10661 2.11381 2.08880 2.08884 2.11395 2.70270 2.70086 2.66087 2.06878 2.66743 2.06696 2.67503 2.07219 2.66878 2.07229 2.06906 1.97209 2.09058 2.08614 1.93966 1.97315 1.97137 1.93741 1.91901 1.91992 1.89263 1.90862 1.88528 1.93157 1.90346 1.94248 1.88799 1.90425 1.89289 1.89946 1.96713 1.90686 1.89268 1.90479 1.89214 1.91635 1.90798 1.96463 1.90037 1.88392 1.88941 2.10878 2.12515 2.04873 2.11320 2.09802 2.07149 2.11148 2.10200 2.06941 2.11263 2.07707 2.09340 2.11327 2.07627 2.09353 2.06698 2.10736 2.10884 0.94088 -1.15334 3.05572 -2.73691 1.45206 -0.62207 -0.92330 -2.99824 1.19731 2.75298 0.67805 -1.40959 0.68030 -2.49699 -3.03230 0.07360 1.06011 -1.04011 3.13843 -2.98498 1.19798 -0.90666 -1.05530 -3.13899 1.04386 2.98884 0.90514 -1.19519 -0.98461 1.16100 -3.06421 1.12524 -3.01234 -0.95437 -3.10607 -0.96047 1.09751 0.96402 3.05237 -1.18345 3.04830 -1.14654 0.90083 -1.17899 0.90936 2.95673 3.10371 -0.00427 -0.00371 -3.11169 -3.09412 0.07345 0.01296 -3.10266 -0.00563 -3.13289 3.10284 -0.02441 -0.01315 -3.13890 3.10295 -0.02280 0.00577 -3.13754 3.13289 -0.01042 0.00354 -3.13633 3.12913 -0.01074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000054 0.009430 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.117663e-06 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 7 5 6 21 5 13 14 6 15 16 17 18 19 20 8 9 10 22 11 23 12 24 12 25 26 1.4855 1.4787 1.4187 1.4778 1.4766 1.0271 1.5389 1.1137 1.1002 1.5419 1.1035 1.1145 1.1184 1.1053 1.1053 1.1185 1.4302 1.4289 1.408 1.0947 1.4117 1.0938 1.4156 1.0965 1.4121 1.0966 1.0949 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 5 5 6 1 1 1 5 5 13 1 1 1 6 6 15 2 2 2 3 3 17 2 2 2 4 4 19 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 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 4 7 7 6 21 21 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 8 9 9 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 112.8935 119.7072 119.4754 111.1443 113.0947 112.9868 110.9634 109.9194 110.001 108.4223 109.4093 108.0614 110.6284 109.0733 111.2617 108.152 109.1521 108.495 108.8082 112.6968 109.2769 108.4321 109.1636 108.4085 109.8316 109.3332 112.5532 108.8889 107.8981 108.2565 120.807 121.7679 117.3925 121.0751 120.2175 118.6795 120.9782 120.4765 118.5289 121.04 119.0175 119.9378 121.0781 118.9575 119.9587 118.4316 120.7395 120.8289 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 7 3 3 3 7 7 7 3 3 4 4 6 6 6 21 21 21 5 5 5 21 21 21 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 8 8 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 13 14 5 13 14 6 15 16 6 15 16 8 9 8 9 3 17 18 3 17 18 4 19 20 4 19 20 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 20 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 54.1176 -65.8025 175.3269 -157.025 83.0549 -35.8156 -53.0465 -171.8872 68.4626 158.0166 39.1759 -80.4742 39.3043 -142.8256 -173.8753 3.9947 60.733 -59.5653 179.8437 -170.9427 68.759 -51.832 -60.4259 -179.848 59.8079 171.1918 51.7696 -68.5744 -56.5488 66.351 -175.7303 64.2597 -172.8404 -54.9218 -178.1056 -55.2057 62.7129 55.2803 174.9739 -67.7395 174.6779 -65.6284 51.6582 -67.4655 52.2281 169.5148 177.7677 -0.2852 -0.1927 -178.2456 -177.2395 4.2524 0.7001 -177.808 -0.3085 -179.5172 177.7737 -1.435 -0.7217 -179.8591 177.8148 -1.3226 0.3047 -179.7801 179.5061 -0.5787 0.2061 -179.709 179.3349 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:26NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854601 0.000000 1.469226 2.470570 0.000000 1.466975 2.471259 2.485891 0.000000 2.462968 1.462169 1.528202 2.880257 0.000000 2.461837 1.461812 2.879688 1.528523 2.396868 0.000000 1.399485 4.250313 2.460037 2.479096 3.737376 3.749901 0.000000 2.444932 5.154908 3.083582 3.724849 4.316066 4.779585 1.409504 0.000000 2.444655 5.084334 3.555034 2.926874 4.848708 4.425617 1.409304 2.416070 0.000000 3.721972 6.509983 4.394413 4.876375 5.694461 6.061648 2.440865 1.394892 2.789833 0.000000 3.721739 6.454218 4.737112 4.297786 6.108016 5.786616 2.440673 2.789702 1.394891 2.415940 0.000000 4.217766 7.065496 5.077035 5.106571 6.462651 6.485625 2.818282 2.415885 2.416096 1.394713 1.394948 0.000000 2.102491 2.790092 1.097722 2.837995 2.167249 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0.35265 0.23504 -0.08531 0.03859 0.12058 0.06798 -0.12706 0.42322 1.89277 2.18721 -1.02521 2.32167 -0.34352 1.19842 -0.27940 0.23278 -0.32360 -0.13883 0.22897 0.15820 0.39098 -0.50784 0.50697 0.22651 0.49500 0.03447 -0.79735 0.00961 -0.48722 0.18174 0.55556 0.45059 0.67275 -0.81399 2.23954 -1.33435 1.58169 -0.86764 -0.08748 2.73830 -0.49316 -1.20830 -0.65357 -1.53245 -1.03667 -0.08525 0.03943 -0.09821 -0.06748 -0.08643 -0.03015 0.01245 -0.00759 -0.00900 -0.03335 0.00573 -0.05166 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.15907 0.83116 0.80457 0.73650 0.93782 0.97764 1.19003 0.07770 0.10841 0.37788 1.15937 0.83097 0.83958 0.75276 0.93091 0.95048 1.16781 0.12692 0.10934 0.39839 1.17429 0.81417 0.73465 0.61334 0.87785 0.87792 0.89656 0.07611 0.14202 0.16270 1.17427 0.81422 0.73467 0.60650 0.87730 0.82996 0.94911 0.07582 0.11752 0.18468 1.17427 0.81421 0.73329 0.61054 0.87785 0.83798 0.94181 0.11961 0.11027 0.21195 1.17427 0.81418 0.73135 0.62832 0.87778 0.89643 0.88356 0.12314 0.15045 0.16706 1.17436 0.81403 0.76656 0.29577 0.84444 0.93257 0.81239 -0.12365 -0.10120 0.12913 1.17433 0.81406 0.75149 0.51516 0.92720 0.91254 0.79810 0.09194 0.18243 0.23450 1.17432 0.81407 0.75010 0.51957 0.92882 0.91765 0.79800 0.02725 0.18654 0.24749 1.17439 0.81413 0.75608 0.50379 0.92667 0.91306 0.78402 0.00735 0.11563 0.22471 1.17438 0.81409 0.75492 0.51624 0.92816 0.91267 0.78266 0.02520 0.10864 0.22324 1.17435 0.81417 0.75263 0.51288 0.94023 0.89459 0.79935 0.15328 0.00839 0.20909 0.51795 0.26191 0.51817 0.26444 0.51653 0.25857 0.51906 0.27728 0.52010 0.28700 0.51988 0.26363 0.51977 0.26147 0.52015 0.28592 0.51437 0.21983 0.51981 0.24450 0.52147 0.24105 0.52122 0.25196 0.52131 0.25303 0.52103 0.25037 -1.5457 0.3782 0.7450 1.7571 -65.5160 -65.9216 -75.8367 -1.9025 -4.7331 0.6930 3.5754 3.1699 -6.7453 -1.9025 -4.7331 0.6930 7.6249 -0.3115 -0.6479 5.2703 8.7318 19.8755 1.3219 0.2312 -0.2317 11.8404 -2302.8034 -516.9983 -202.7945 -29.4918 -72.8014 6.8324 9.6175 5.1910 -3.3701 -483.7804 -498.4672 -119.3390 4.9537 3.7730 -2.8488 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:26NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868448 0.000000 1.485485 2.453246 0.000000 1.478713 2.470343 2.470284 0.000000 2.492115 1.477773 1.538905 2.906017 0.000000 2.484082 1.476573 2.887882 1.541920 2.436859 0.000000 1.418690 4.283640 2.511595 2.502749 3.787725 3.783069 0.000000 2.477166 5.183407 3.009555 3.820715 4.317839 4.914171 1.430174 0.000000 2.487749 5.161495 3.753633 2.900786 4.974732 4.377029 1.428886 2.442852 0.000000 3.766969 6.556470 4.386981 4.970356 5.725337 6.183397 2.471126 1.407960 2.815019 0.000000 3.776230 6.542431 4.928455 4.309936 6.235939 5.769715 2.472050 2.814163 1.411679 2.429289 0.000000 4.294197 7.159402 5.203977 5.187838 6.570473 6.563228 2.876148 2.458023 2.458615 1.415639 1.412072 0.000000 2.138786 2.719116 1.113739 2.781597 2.166082 3.318477 2.982845 3.554263 4.003751 4.810883 5.156175 5.509404 0.000000 2.129585 3.406481 1.100208 3.416291 2.168865 3.872817 2.664512 2.588975 4.048646 3.918315 5.002379 4.970778 1.791835 0.000000 2.114431 3.409612 3.410162 1.103522 3.866261 2.157654 2.656000 4.022836 2.607591 4.974797 3.926591 4.956066 3.799113 4.225098 0.000000 2.150373 2.778105 2.821934 1.114548 3.386004 2.178845 2.973371 4.310655 3.136020 5.378274 4.502112 5.477354 2.675542 3.823843 1.800082 0.000000 2.782950 2.170236 2.169627 3.323002 1.118359 2.735792 3.957257 4.320353 5.197699 5.699161 6.387427 6.618507 3.082953 2.458679 4.074449 4.068067 0.000000 3.438457 2.117511 2.169454 3.899659 1.105264 3.391251 4.637577 4.991470 5.870123 6.374896 7.084123 7.319036 2.453087 2.512818 4.913596 4.196900 1.803613 0.000000 3.428093 2.117185 3.878918 2.168541 3.391978 1.105267 4.630445 5.868490 4.977407 7.076241 6.362739 7.306981 4.118605 4.912931 2.514268 2.446487 3.747884 4.219135 0.000000 2.779181 2.167509 3.314855 2.165300 2.735236 1.118474 3.957076 4.948320 4.603647 6.185656 5.914644 6.615872 4.018942 4.107109 2.412075 3.084402 2.557469 3.746209 1.801982 0.000000 3.858741 1.027137 3.373777 3.387113 2.104662 2.102340 5.277421 6.133615 6.151488 7.519050 7.536440 8.152508 3.621272 4.229209 4.224626 3.674216 2.568482 2.409433 2.407288 2.562855 0.000000 2.721394 5.026543 2.761578 4.189117 3.910499 5.012188 2.195387 1.094718 3.444616 2.158737 3.908169 3.437256 3.433453 2.002994 4.573850 4.744651 3.806329 4.434158 6.055941 4.984123 5.898574 0.000000 2.744360 4.990519 4.069894 2.559150 5.122422 4.042815 2.196206 3.445485 1.093754 3.907982 2.159630 3.435131 4.203139 4.611937 2.069580 2.607913 5.439008 6.056551 4.421057 4.386018 5.939134 4.368751 0.000000 4.638979 7.314109 5.044077 5.938104 6.328466 7.058949 3.455548 2.163891 3.911435 1.096502 3.427625 2.180752 5.488178 4.374680 5.997194 6.371159 6.223643 6.868168 8.005685 7.004218 8.241948 2.465331 5.004471 0.000000 4.651599 7.290055 5.866792 4.929569 7.137583 6.403288 3.456054 3.910639 2.166633 3.428396 1.096578 2.177830 6.015902 6.032100 4.394511 5.007447 7.322673 8.011646 6.852841 6.576512 8.269303 5.004730 2.465079 4.342406 0.000000 5.388979 8.254201 6.271837 6.254975 7.647783 7.640294 3.971008 3.450800 3.452424 2.187967 2.185695 1.094861 6.547606 5.979667 5.964707 6.512311 7.672037 8.373631 8.360945 7.669170 9.247111 4.338199 4.336926 2.522515 2.520804 0.000000 2.5218488 0.5205420 0.4459580 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4792 LenP2D= 16697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.62D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -498.050332213765 -498.116786282475 -0.066454068709 -498.243501462017 -0.126715179543 -498.245629570655 -0.002128108638 -498.251777218482 -0.006147647827 -498.252365220231 -0.000588001750 -498.252375741372 -0.000010521141 -498.252377085579 -0.000001344207 -498.252388142485 -0.000011056907 -498.252388232350 -0.000000089865 -498.252388294406 -0.000000062056 -498.252388333415 -0.000000039009 -498.252388335379 -0.000000001964 -498.252388335485 -0.000000000105 -498.252388335493 -0.000000000008 -498.252388335499 -0.000000000006 -498.252388335 16 4.962930988743e+02 -2.536760989187e+03 8.529355744520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.08136355e-01 1.48795929e-01 2.93086735e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005967275 0.007890744 0.015265472 -0.002057420 -0.004547706 -0.010792836 -0.006147904 -0.000974912 0.006256209 -0.001241650 0.004628093 -0.004179930 -0.002194776 0.006986743 -0.007120418 -0.002068468 -0.007788439 0.000136365 0.002359189 -0.003725495 -0.001678110 -0.003068804 0.011261201 0.001480656 -0.001705670 -0.011474157 -0.001646344 -0.000382248 0.006858919 0.001020177 0.003103536 -0.005185383 -0.000215048 0.017615094 -0.001799301 -0.001094047 -0.003649905 -0.001773907 -0.011149081 0.005513462 0.002003319 0.002181319 0.005607892 -0.000636146 0.002514461 -0.004452054 -0.008743680 -0.008591590 0.006601379 0.007983695 0.011601472 -0.002882403 0.003994812 -0.005478661 -0.002417022 -0.006738510 -0.000857552 0.006559278 0.002761396 0.013843575 -0.010930731 -0.000937341 -0.002498126 -0.005235217 0.003299930 0.002213939 -0.005656698 -0.003368488 -0.001385353 0.002865203 0.005569334 0.002686252 0.002956189 -0.005514055 -0.002513487 0.006877022 -0.000030663 0.000000682 0.017615094 0.005981103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.263011196615 -498.263058868640 -0.000047672025 -498.263058416323 0.000000452317 -498.263059586773 -0.000001170451 -498.263173972165 -0.000114385392 -498.263174026250 -0.000000054085 -498.263174161011 -0.000000134761 -498.263174266336 -0.000000105324 -498.263174272910 -0.000000006574 -498.263174273029 -0.000000000120 -498.263174273099 -0.000000000070 -498.263174273112 -0.000000000013 -498.263174273 12 4.956507394649e+02 -2.522349662504e+03 8.461009721864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 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 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 -14.007307 -13.983749 -9.935365 -9.924602 -9.924096 -9.922855 -9.922669 -9.894200 -9.893943 -9.890094 -9.889166 -9.885691 -0.864855 -0.817788 -0.753073 -0.697077 -0.669834 -0.661467 -0.609990 -0.584862 -0.535436 -0.527679 -0.496830 -0.482127 -0.443359 -0.422842 -0.417123 -0.406244 -0.401687 -0.379523 -0.376578 -0.364747 -0.363802 -0.341556 -0.314010 -0.313330 -0.310013 -0.307217 -0.299460 -0.282894 -0.238958 -0.212789 -0.173828 -0.156293 -0.025201 -0.013160 0.057758 0.084790 0.098260 0.104265 0.105361 0.113845 0.118665 0.137184 0.140162 0.144123 0.147896 0.150865 0.155892 0.171513 0.179557 0.186591 0.189426 0.195556 0.202339 0.210808 0.221712 0.227477 0.237488 0.255878 0.265789 0.282649 0.298648 0.301284 0.308223 0.318589 0.334630 0.339568 0.350230 0.352575 0.361237 0.374060 0.379383 0.382100 0.395535 0.400834 0.411892 0.414489 0.429765 0.437263 0.443275 0.461722 0.467143 0.477179 0.484909 0.502295 0.510631 0.561133 0.571235 0.584025 0.621479 0.636568 0.657403 0.659656 0.668710 0.713601 0.738239 0.789213 0.834185 0.852573 0.904242 0.911643 0.918742 0.948659 0.954176 0.962499 0.990120 1.002015 1.011599 1.034588 1.047768 1.058726 1.108688 1.114639 1.130267 1.155184 1.169438 1.186294 1.222589 1.267696 1.303298 1.335974 1.438195 1.481359 1.496386 1.567663 22.306545 22.507098 22.555046 22.568760 22.579212 22.620620 22.650821 22.665257 22.693946 22.786246 31.488340 31.574797 22.047500 22.049521 15.957324 15.957713 15.957815 15.958200 15.958483 15.956160 15.955947 15.955004 15.954969 15.956227 1.713425 1.825435 1.538231 1.455056 1.643030 1.594866 1.641440 1.459729 1.526525 1.496243 1.349558 1.092837 1.161964 1.184171 1.245370 1.261697 1.300793 1.285874 1.314913 1.193525 1.221227 1.261942 1.207529 1.100226 1.351363 1.278074 1.438723 1.421011 1.268168 1.128523 1.642088 1.556953 1.353834 1.508368 1.239228 1.363778 1.275440 1.302831 1.224883 1.415985 1.281261 1.238102 1.247103 1.158346 1.278251 1.254078 1.425252 1.324777 1.353769 1.280797 1.574639 1.483403 1.048452 1.372500 1.443035 1.366539 1.227098 1.170836 1.406885 1.484151 1.307858 1.606916 1.937428 1.443978 1.682958 1.796971 1.387482 1.428135 1.646932 1.650554 1.903047 2.171174 1.747270 1.789029 1.976964 2.100260 1.952745 1.906232 2.027300 1.890442 1.976438 2.249771 2.278005 2.133798 1.729557 2.130894 2.058121 2.007431 2.156460 3.511963 1.822479 2.175412 1.792379 2.637169 2.619247 2.421914 2.736624 2.224138 2.982691 2.904896 2.984727 3.020746 2.899946 2.840197 2.816541 2.958112 2.920650 2.823051 2.879560 2.837884 2.661482 2.623780 2.654586 2.581096 2.691522 2.589707 2.820200 2.703101 2.733845 2.698064 3.495515 2.876754 2.913701 4.269641 57.409966 57.407676 57.411968 57.406136 57.407437 57.378359 57.390919 57.389240 57.396707 57.380856 80.073829 80.070022 4.956507394649D+02 PT791.100S 2017-04-14T09:20:37.000+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 N N C C C C C C C C C C H H H H H H H H H H H H H H -0.200775 -0.266537 -0.369608 -0.364048 -0.431776 -0.446541 0.455594 -0.401763 -0.363816 -0.219825 -0.240188 -0.258957 0.220134 0.217393 0.224897 0.203660 0.192903 0.216498 0.218760 0.193926 0.265804 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1.01160 1.03459 1.04777 1.05873 1.10869 1.11464 1.13027 1.15518 1.16944 1.18629 1.22259 1.26770 1.30330 1.33597 1.43819 1.48136 1.49639 1.56766 22.30654 22.50710 22.55505 22.56876 22.57921 22.62062 22.65082 22.66526 22.69395 22.78625 31.48834 31.57480 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 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 -14.00731 -13.98375 -9.93536 -9.92460 -9.92410 -9.92286 -9.92267 -9.89420 -9.89394 -9.89009 -9.88917 -9.88569 -0.86485 -0.81779 -0.75307 -0.69708 -0.66983 -0.66147 -0.60999 -0.58486 -0.53544 -0.52768 -0.49683 -0.48213 -0.44336 -0.42284 -0.41712 -0.40624 -0.40169 -0.37952 -0.37658 -0.36475 -0.36380 -0.34156 -0.31401 -0.31333 -0.31001 -0.30722 -0.29946 -0.28289 -0.23896 -0.21279 -0.17383 -0.15629 -0.02520 -0.01316 0.05776 0.08479 0.09826 0.10427 0.10536 0.11384 0.11867 0.13718 0.14016 0.14412 0.14790 0.15086 0.15589 0.17151 0.17956 0.18659 0.18943 0.19556 0.20234 0.21081 0.22171 0.22748 0.23749 0.25588 0.26579 0.28265 0.29865 0.30128 0.30822 0.31859 0.33463 0.33957 0.35023 0.35257 0.36124 0.37406 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-0.00115 0.00024 0.00040 0.00022 0.00013 0.00216 0.00216 -0.00048 -0.00049 0.00174 -0.00508 0.00350 -0.00178 -0.00008 0.00431 -0.00009 -0.00870 -0.00022 -0.00448 0.00124 -0.00172 -0.01839 0.06112 -0.05072 -0.00962 -0.01495 -0.06438 -0.06816 0.00203 -0.00455 0.00645 -0.00508 -0.05045 -0.00650 0.11732 -0.10673 0.11538 -0.00356 0.00605 0.00014 -0.00246 -0.00358 -0.00355 0.01153 0.02377 0.11762 0.44353 0.13230 0.10840 0.15035 0.23770 -0.11682 -0.72732 0.11962 0.14774 -0.14783 -0.27594 0.05553 0.15128 0.11356 0.51000 -0.10500 -0.16947 0.32224 -0.43975 -0.45657 -0.61505 0.41801 -0.35010 0.54877 -0.39947 0.68674 -0.03214 -0.61421 0.00317 0.17840 -0.56650 0.57272 -0.08653 -1.38567 -1.86803 0.36354 1.00996 -1.37886 0.28557 -0.35494 0.32288 0.04324 0.39346 0.19006 0.43999 0.01001 -0.13082 0.00936 -0.03048 0.47042 1.73505 0.31141 1.38567 -1.99140 1.87106 -0.86924 1.17345 -0.61273 0.59811 -0.15502 0.09263 0.09179 0.16789 0.34148 -0.28735 0.32497 0.38293 -0.70413 -0.42435 0.46514 0.89446 -0.23715 0.16494 0.36826 -0.10629 0.14272 -0.04260 2.97498 -1.34550 -0.36919 -0.55586 -0.88406 2.40981 0.04262 -0.00166 -0.05238 -2.32987 -0.62550 -0.07175 0.00966 -0.08619 -0.00257 -0.12095 -0.03841 0.01845 -0.00915 -0.00457 -0.05216 0.00443 -0.04055 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.15917 0.83108 0.81206 0.74752 0.93172 0.94285 1.19511 0.09029 0.08358 0.39572 1.15935 0.83107 0.83318 0.74918 0.92940 0.91269 1.20393 0.13740 0.08166 0.45748 1.17432 0.81418 0.73421 0.61756 0.87509 0.85683 0.90413 0.06063 0.12850 0.17459 1.17430 0.81421 0.73324 0.61942 0.87525 0.82347 0.94121 0.05967 0.11209 0.19587 1.17433 0.81425 0.73195 0.62450 0.86871 0.83272 0.92962 0.11354 0.10545 0.21383 1.17433 0.81422 0.72996 0.64166 0.86837 0.86742 0.89537 0.11353 0.12890 0.19227 1.17443 0.81409 0.76776 0.30843 0.82950 0.94289 0.78974 -0.10089 -0.18162 0.18879 1.17433 0.81414 0.74749 0.52660 0.91798 0.91243 0.79852 0.08647 0.13572 0.26545 1.17432 0.81413 0.74630 0.53574 0.91787 0.91264 0.80164 0.03682 0.15997 0.27909 1.17443 0.81414 0.75559 0.52171 0.91722 0.92831 0.75472 0.01400 0.09641 0.24871 1.17442 0.81411 0.75464 0.53146 0.91784 0.92910 0.75344 0.02627 0.08591 0.24571 1.17438 0.81422 0.75047 0.52514 0.93062 0.89989 0.78521 0.15137 -0.01822 0.25654 0.51051 0.27116 0.51774 0.27905 0.51550 0.27194 0.51062 0.27740 0.51065 0.29874 0.51521 0.27374 0.51534 0.27163 0.51074 0.29888 0.50634 0.22333 0.51803 0.26649 0.51885 0.25051 0.51699 0.26537 0.51706 0.26587 0.51629 0.25935 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 N N C C C C C C C C C C H H H H H H H H H H H H H H -0.189114 -0.295341 -0.340043 -0.348724 -0.408886 -0.426020 0.466890 -0.379142 -0.378532 -0.225236 -0.232914 -0.269611 0.218335 0.203206 0.212560 0.211981 0.190615 0.211052 0.213029 0.190377 0.270329 0.215475 0.230640 0.217639 0.217077 0.224360 0.00000 -8.85772237e-01 6.60137376e-02 1.93686610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2514 0.1678 0.4923 2.3107 -64.6383 -64.5359 -77.8656 -0.8551 -3.4006 -0.1582 4.3750 4.4773 -8.8523 -0.8551 -3.4006 -0.1582 -3.7703 -1.3344 -2.0915 4.8998 3.5465 15.6143 -1.5788 -0.1881 -0.9149 6.0447 -2324.8976 -565.6527 -149.4730 -6.4136 -50.5390 11.0701 14.9679 1.9933 9.5476 -491.6367 -516.3446 -131.7208 1.7114 5.6493 0.9668 0 -498.2631743 5.725E-9 1.224E-4 3.252685,3.3287958,-6.5814808,-0.635714,-2.5282344,-0.1176167 C01 [X(C10H14N2)] -0.8857722 0.0660137 0.1936866 @ -0.000242768 0.000094512 -0.000412945 0.000028439 -0.000033205 -0.000295600 0.000186595 -0.000422152 0.000262774 0.000125357 0.000336685 0.000173532 0.000035270 0.000138109 0.000079648 0.000044344 -0.000161069 0.000149690 -0.000113239 0.000086946 0.000172610 0.000007881 0.000056007 -0.000013986 0.000263685 -0.000211046 -0.000044177 0.000047831 -0.000069084 -0.000055919 -0.000149691 -0.000025748 0.000030489 0.000025694 0.000095818 0.000017734 0.000010121 0.000058026 -0.000081027 0.000042362 0.000092008 0.000001033 0.000049473 -0.000025744 -0.000034567 -0.000073213 -0.000099643 -0.000086373 0.000007046 0.000040893 0.000080503 -0.000022051 -0.000013230 -0.000070989 -0.000042531 -0.000015119 -0.000034826 -0.000021094 0.000015242 0.000067542 -0.000124303 0.000027697 0.000096997 -0.000060738 -0.000006359 0.000002877 -0.000077000 0.000034537 -0.000001623 0.000008855 0.000025897 0.000011600 0.000022448 -0.000011864 -0.000012975 0.000021227 -0.000008115 -0.000002022 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:26NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000007096 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:26NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26016.inp" -scrdir="/scratch/" chk=000007096-Freq.chk nprocshared=12 mem=21GB #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 000007096 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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| 0.000430 0.000124 0.035505 0.011686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.218985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.3347572930 148 344 148 44 44 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 26 26 26 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:26NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868448 0.000000 1.485484 2.453246 0.000000 1.478714 2.470344 2.470284 0.000000 2.492115 1.477773 1.538905 2.906017 0.000000 2.484082 1.476573 2.887883 1.541921 2.436859 0.000000 1.418690 4.283640 2.511595 2.502749 3.787725 3.783070 0.000000 2.477166 5.183408 3.009555 3.820715 4.317839 4.914171 1.430174 0.000000 2.487749 5.161495 3.753632 2.900786 4.974732 4.377028 1.428886 2.442852 0.000000 3.766969 6.556470 4.386981 4.970356 5.725337 6.183397 2.471126 1.407960 2.815020 0.000000 3.776231 6.542431 4.928455 4.309936 6.235939 5.769716 2.472050 2.814163 1.411680 2.429290 0.000000 4.294196 7.159401 5.203976 5.187838 6.570472 6.563228 2.876147 2.458022 2.458616 1.415639 1.412072 0.000000 2.138786 2.719116 1.113738 2.781597 2.166082 3.318477 2.982846 3.554264 4.003751 4.810883 5.156175 5.509403 0.000000 2.129584 3.406481 1.100207 3.416291 2.168865 3.872817 2.664512 2.588975 4.048646 3.918315 5.002379 4.970778 1.791834 0.000000 2.114432 3.409612 3.410162 1.103521 3.866261 2.157655 2.656001 4.022837 2.607592 4.974798 3.926592 4.956066 3.799113 4.225098 0.000000 2.150373 2.778105 2.821934 1.114547 3.386003 2.178845 2.973372 4.310655 3.136020 5.378274 4.502113 5.477355 2.675542 3.823842 1.800082 0.000000 2.782950 2.170237 2.169627 3.323003 1.118359 2.735792 3.957257 4.320353 5.197699 5.699161 6.387427 6.618507 3.082953 2.458680 4.074450 4.068068 0.000000 3.438457 2.117511 2.169454 3.899660 1.105264 3.391251 4.637578 4.991470 5.870122 6.374896 7.084124 7.319036 2.453087 2.512818 4.913596 4.196899 1.803614 0.000000 3.428094 2.117185 3.878919 2.168541 3.391978 1.105268 4.630446 5.868490 4.977407 7.076242 6.362739 7.306981 4.118605 4.912931 2.514268 2.446486 3.747885 4.219135 0.000000 2.779181 2.167510 3.314855 2.165300 2.735236 1.118474 3.957076 4.948320 4.603647 6.185656 5.914644 6.615871 4.018942 4.107109 2.412075 3.084402 2.557469 3.746209 1.801983 0.000000 3.858742 1.027137 3.373778 3.387113 2.104663 2.102339 5.277421 6.133615 6.151488 7.519051 7.536440 8.152508 3.621273 4.229210 4.224626 3.674216 2.568483 2.409433 2.407288 2.562855 0.000000 2.721394 5.026543 2.761578 4.189117 3.910499 5.012188 2.195387 1.094718 3.444616 2.158736 3.908169 3.437256 3.433453 2.002994 4.573851 4.744651 3.806329 4.434158 6.055942 4.984122 5.898574 0.000000 2.744359 4.990519 4.069893 2.559149 5.122422 4.042815 2.196205 3.445484 1.093753 3.907982 2.159630 3.435130 4.203138 4.611936 2.069580 2.607913 5.439008 6.056550 4.421057 4.386017 5.939134 4.368750 0.000000 4.638979 7.314109 5.044077 5.938104 6.328466 7.058949 3.455548 2.163891 3.911436 1.096502 3.427626 2.180753 5.488178 4.374680 5.997195 6.371160 6.223643 6.868168 8.005686 7.004218 8.241949 2.465331 5.004471 0.000000 4.651600 7.290056 5.866792 4.929570 7.137583 6.403289 3.456054 3.910639 2.166634 3.428396 1.096578 2.177830 6.015902 6.032100 4.394512 5.007448 7.322673 8.011647 6.852842 6.576512 8.269303 5.004730 2.465080 4.342407 0.000000 5.388979 8.254201 6.271836 6.254975 7.647783 7.640294 3.971007 3.450799 3.452424 2.187966 2.185695 1.094860 6.547605 5.979666 5.964707 6.512311 7.672036 8.373630 8.360945 7.669169 9.247110 4.338198 4.336926 2.522514 2.520804 0.000000 C10H14N2 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,8,9,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:26NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5218485 0.5205420 0.4459580 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= 5050 NPrTT= 25494 LenC2= 4792 LenP2D= 16697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.62D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -498.072433039644 -498.129849936194 -0.057416896550 -498.247240566233 -0.117390630039 -498.251221565667 -0.003980999433 -498.262377267124 -0.011155701458 -498.263078388648 -0.000701121523 -498.263091179568 -0.000012790920 -498.263092808336 -0.000001628768 -498.263165854386 -0.000073046049 -498.263165783222 0.000000071164 -498.263166066200 -0.000000282978 -498.263166118184 -0.000000051984 -498.263166125084 -0.000000006900 -498.263166125229 -0.000000000145 -498.263166125264 -0.000000000035 -498.263166125260 0.000000000004 -498.263166125 16 4.956507968627e+02 -2.522349668284e+03 8.461009480035e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532977. IVT= 87226 IEndB= 87226 NGot= 2818572288 MDV= 2757693212 LenX= 2757693212 LenY= 2757670867 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 3.18D+02 1.32D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 8.37D+01 1.83D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 3.48D-01 7.89D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 7.22D-05 7.65D-04. 40 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 1.43D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 5.97D-13 6.81D-08. 1 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 4.25D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.452 0.072 119.213 1.987 -4.429 69.995 292.769 0.684 227.564 6.175 -15.849 114.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT816.300S 2017-04-14T09:21:50.000+02:00 -14.00731 -13.98374 -9.93537 -9.92460 -9.92409 -9.92285 -9.92267 -9.89420 -9.89394 -9.89010 -9.88917 -9.88569 -0.86485 -0.81779 -0.75307 -0.69708 -0.66983 -0.66147 -0.60999 -0.58486 -0.53544 -0.52768 -0.49683 -0.48213 -0.44336 -0.42284 -0.41712 -0.40624 -0.40169 -0.37952 -0.37658 -0.36475 -0.36380 -0.34156 -0.31401 -0.31333 -0.31001 -0.30722 -0.29946 -0.28289 -0.23896 -0.21279 -0.17383 -0.15630 -0.02520 -0.01316 0.05776 0.08479 0.09826 0.10427 0.10536 0.11384 0.11866 0.13718 0.14016 0.14412 0.14790 0.15087 0.15589 0.17151 0.17956 0.18659 0.18943 0.19556 0.20234 0.21081 0.22171 0.22747 0.23749 0.25588 0.26579 0.28264 0.29864 0.30129 0.30822 0.31859 0.33461 0.33958 0.35023 0.35259 0.36124 0.37406 0.37938 0.38210 0.39553 0.40083 0.41190 0.41449 0.42977 0.43727 0.44327 0.46172 0.46715 0.47719 0.48490 0.50229 0.51064 0.56114 0.57124 0.58402 0.62148 0.63657 0.65742 0.65966 0.66872 0.71359 0.73824 0.78923 0.83418 0.85258 0.90424 0.91164 0.91874 0.94866 0.95417 0.96250 0.99011 1.00202 1.01159 1.03457 1.04776 1.05873 1.10870 1.11463 1.13026 1.15518 1.16944 1.18630 1.22259 1.26769 1.30330 1.33596 1.43820 1.48136 1.49639 1.56767 22.30654 22.50710 22.55505 22.56876 22.57921 22.62062 22.65082 22.66526 22.69394 22.78624 31.48835 31.57479 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 N N C C C C C C C C C C H H H H H H H H H H H H H H -0.189155 -0.295297 -0.340010 -0.348691 -0.408966 -0.426028 0.466935 -0.379179 -0.378531 -0.225245 -0.232916 -0.269613 0.218338 0.203210 0.212556 0.211980 0.190614 0.211059 0.213033 0.190370 0.270320 0.215482 0.230652 0.217641 0.217078 0.224363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.189155 -0.024977 0.081538 0.075845 -0.007293 -0.022625 0.466935 -0.163697 -0.147879 -0.007604 -0.015838 -0.045250 0.00000 8.87115451e-01 4.92211280e-02 -1.92167865e-01 1.73452186e+02 7.16134404e-02 1.19212815e+02 1.98688927e+00 -4.42925525e+00 6.99952575e+01 -14.6883 -13.9735 -0.0002 0.0005 0.0007 1.0433 53.4473 56.9094 136.0147 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.4088 56.9043 136.0109 218.3690 246.7596 275.0512 303.8754 379.3541 408.4007 424.4181 452.6305 482.4547 514.9539 592.4581 613.6621 682.2187 690.5703 714.5333 756.2176 812.1352 842.7665 865.5404 871.5488 929.2953 935.7290 955.2910 975.0313 977.3737 1028.7284 1044.1888 1050.8979 1071.4854 1086.5330 1096.6330 1145.1121 1167.5878 1171.4647 1198.4047 1203.1898 1235.2304 1245.2161 1287.7638 1319.0030 1332.0296 1340.3976 1358.5204 1370.8091 1382.7298 1390.4403 1444.4373 1446.0749 1455.0822 1457.1069 1462.2531 1469.5680 1494.1451 1577.8113 1617.5077 2870.7148 2876.3101 2915.1940 2926.6136 3041.2165 3044.6837 3058.7350 3095.1666 3119.9065 3126.2442 3146.6410 3156.1318 3167.7680 3465.3847 3.5412 3.3024 3.6257 3.1747 1.9087 3.1779 4.7421 1.8925 2.9218 3.5533 2.9198 2.0240 2.7783 2.8485 6.2651 1.6102 1.8051 4.0861 1.8945 1.2803 1.5297 2.9079 1.5794 2.4914 2.6253 1.3779 1.2978 5.3046 2.2997 2.2634 1.7389 1.8285 1.6814 2.2137 2.2734 2.1527 1.3045 1.1330 1.1067 1.4595 1.4619 1.2775 1.3064 1.3016 1.3384 1.7606 1.7690 3.6016 1.4301 1.9241 1.5715 1.1124 1.0795 1.1152 1.1111 2.3898 5.9648 6.0842 1.0713 1.0695 1.0685 1.0706 1.0895 1.0913 1.0911 1.0898 1.0842 1.0882 1.0924 1.0939 1.0999 1.0754 0.0060 0.0063 0.0395 0.0892 0.0685 0.1417 0.2580 0.1605 0.2871 0.3771 0.3524 0.2776 0.4341 0.5891 1.3901 0.4416 0.5072 1.2291 0.6383 0.4975 0.6401 1.2835 0.7069 1.2676 1.3543 0.7409 0.7269 2.9855 1.4339 1.4540 1.1315 1.2368 1.1695 1.5686 1.7564 1.7291 1.0547 0.9587 0.9439 1.3120 1.3356 1.2482 1.3391 1.3607 1.4168 1.9145 1.9586 4.0571 1.6290 2.3653 1.9362 1.3876 1.3504 1.4049 1.4138 3.1434 8.7489 9.3788 5.2016 5.2132 5.3501 5.4028 5.9370 5.9606 6.0145 6.1515 6.2179 6.2662 6.3728 6.4203 6.5029 7.6089 0.4807 1.4045 0.9918 4.8447 3.9893 10.4721 2.2668 1.0552 1.1008 1.9414 1.4013 70.4073 11.5312 37.7703 1.0483 60.4421 52.4405 5.3044 79.0335 0.8506 0.6058 2.0597 5.6769 19.7682 23.1824 0.0874 0.3629 8.5504 25.8576 12.4153 0.8537 2.1552 4.2859 16.0993 25.0887 16.9474 3.6533 3.4994 5.8223 141.6914 20.1979 11.0772 23.4370 14.8149 3.7939 17.8720 31.0412 14.1691 2.0253 2.3938 1.6271 6.9102 1.0994 58.6526 2.9141 118.9393 10.0836 150.4929 64.6700 119.0712 63.4149 106.8592 53.0934 53.6865 26.7230 20.1957 9.1318 7.9972 38.7645 42.0295 7.8058 1.3447 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.04 -0.19 -0.01 -0.04 0.20 -0.03 0.06 -0.18 -0.03 0.02 -0.09 0.06 -0.04 0.01 0.05 -0.03 0.12 0.00 0.02 -0.10 -0.04 0.02 0.02 0.03 0.00 -0.10 -0.05 0.00 0.14 0.02 -0.02 0.02 -0.01 -0.02 0.14 -0.20 0.16 -0.16 0.04 0.07 -0.36 0.03 0.04 -0.16 -0.19 0.02 -0.08 0.23 -0.11 -0.02 0.01 -0.02 0.04 -0.01 -0.05 0.21 0.23 -0.05 0.10 0.03 -0.09 0.36 -0.08 0.04 0.04 0.05 -0.01 -0.20 -0.07 0.00 0.23 0.05 -0.04 0.01 -0.01 -0.03 0.24 0.00 0.01 -0.09 -0.02 -0.02 0.06 -0.03 -0.06 0.08 -0.01 -0.01 -0.17 0.00 0.01 0.17 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