Gaussian 09 GINC-KIMIK2078 CBGUSER 000289998 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,6,13,7,5,12,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s7;s4s8;s7;s2s4;s1s3s10;s11;s13;s13;s14;s15;s16s17;s5;s6;s6;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23125.inp" -scrdir="/scratch/" chk=000289998.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 000289998 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 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 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 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 5 12 11 12 6 9 11 6 7 19 20 21 8 10 9 22 23 24 25 12 26 13 14 15 16 27 17 28 18 29 18 30 31 1.4566 1.425 1.2183 1.195 1.4818 1.4891 1.414 1.5403 1.5293 1.1095 1.1127 1.1152 1.48 1.3415 1.5483 1.1096 1.1131 1.1126 1.118 1.4856 1.0772 1.4971 1.4007 1.4004 1.3977 1.0903 1.3979 1.0897 1.3991 1.0895 1.399 1.0896 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 5 6 6 9 1 1 1 6 6 7 4 4 4 5 5 20 5 5 8 7 7 7 9 9 22 4 4 4 8 8 24 7 7 12 2 2 4 1 1 3 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 11 11 6 7 19 7 19 19 5 20 21 20 21 21 8 10 10 9 22 23 22 23 23 8 24 25 24 25 25 12 26 26 4 13 13 3 10 10 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 108.9395 114.8895 122.5799 118.2839 109.7892 104.4869 105.6026 110.1671 112.9032 113.4054 108.9051 111.6636 109.5005 110.6301 110.1278 105.9821 117.2746 109.499 132.9316 109.0812 112.0581 110.5375 109.7831 109.9951 105.335 112.3093 108.1449 108.9589 110.0998 109.7839 107.4054 109.3552 130.0553 120.5731 119.3583 123.6854 116.8419 118.0792 107.518 134.3957 120.0076 119.2804 120.6592 119.4989 120.1777 120.3222 119.485 120.2943 120.2167 120.0893 119.8837 120.0267 120.1023 119.8732 120.0238 120.1618 119.92 119.9178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 12 5 5 9 9 9 11 11 11 6 6 6 11 11 11 6 6 9 9 1 1 1 7 7 7 19 19 19 1 1 6 6 19 19 5 5 5 10 10 10 5 5 8 8 7 7 7 22 22 22 23 23 23 7 7 26 26 2 2 4 4 11 11 15 15 11 11 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 12 12 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 19 3 10 5 20 21 5 20 21 8 24 25 8 24 25 2 13 2 13 4 20 21 4 20 21 4 20 21 8 10 8 10 8 10 9 22 23 9 22 23 12 26 12 26 4 24 25 4 24 25 4 24 25 1 3 1 3 14 15 14 15 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -122.6305 -4.5057 115.3706 -177.3312 3.5003 -57.3128 -179.7764 63.1616 99.0911 -23.3726 -140.4346 56.2838 -65.4093 178.1406 -101.1948 137.1121 20.662 -164.434 19.311 -8.7858 174.9592 167.0018 -69.9136 46.9146 52.459 175.5436 -67.6282 -75.4612 47.6233 164.4516 -170.5381 4.0333 -52.6717 121.8997 74.9715 -110.4571 49.4361 171.2114 -71.6259 -123.5677 -1.7925 115.3702 -1.9915 179.5054 171.4137 -7.0894 -48.8359 71.7349 -170.2216 -171.9786 -51.4078 66.6357 72.5565 -166.8727 -48.8292 -0.8763 -179.8496 177.793 -1.1803 -102.0176 75.3589 74.0595 -108.564 177.8767 -1.7215 0.5369 -179.0613 -178.0571 1.2159 -0.6981 178.5748 -0.0406 -179.8511 179.5569 -0.2535 0.3636 -179.9392 -178.9099 0.7873 -0.289 179.938 179.5212 -0.2518 0.1262 179.8991 -179.5706 0.2024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8163 LenP2D= 27230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00504 0.00583 0.00922 0.01220 0.01271 0.01678 0.01737 0.02006 0.02051 0.02095 0.02101 0.02104 0.02107 0.02109 0.02111 0.02121 0.02661 0.02859 0.03685 0.04593 0.04629 0.04824 0.05203 0.05430 0.05787 0.06166 0.06191 0.07288 0.08111 0.08662 0.08719 0.08899 0.09197 0.11146 0.13998 0.15832 0.15933 0.15997 0.16000 0.16003 0.16029 0.16367 0.19247 0.21794 0.21995 0.22061 0.23143 0.23505 0.23703 0.24262 0.24987 0.26198 0.26838 0.27220 0.28259 0.30925 0.31582 0.31948 0.32111 0.32207 0.32306 0.32426 0.32538 0.32659 0.32702 0.32978 0.34409 0.34805 0.34827 0.34849 0.34866 0.34906 0.35659 0.36434 0.36667 0.40200 0.41631 0.41800 0.43650 0.45674 0.45861 0.46003 0.47749 0.55813 0.85114 1.04705 RFO step: Lambda=-2.03576355D-07. 1 2 3 0.00128151 0.00000102 0.00000000 0.00000284 0.00000282 0.00000282 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 R30 R31 R32 R33 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 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.78393 2.74439 2.40494 2.34425 2.79362 2.79790 2.65990 2.94708 2.86915 2.09117 2.07463 2.09095 2.83466 2.57517 2.95940 2.08564 2.09173 2.09091 2.07955 2.80777 2.05900 2.84557 2.68342 2.68062 2.66796 2.07143 2.66551 2.06918 2.67271 2.06987 2.67444 2.06982 2.07029 1.88556 2.00386 2.17294 2.05585 1.94197 1.84574 1.88409 1.92036 1.91145 1.95955 1.89193 1.93486 1.92721 1.91704 1.89274 1.89964 2.05586 1.90122 2.31636 1.88522 1.95119 1.93866 1.92115 1.88070 1.88584 1.94409 1.89205 1.88294 1.91126 1.91772 1.91536 1.92233 2.23778 2.12272 2.10733 2.10630 2.06869 2.12158 1.86982 2.29163 2.13733 2.05817 2.08337 2.09818 2.09380 2.09051 2.09997 2.07232 2.11076 2.09666 2.09046 2.09604 2.09607 2.09200 2.09506 2.09162 2.09539 2.09610 -2.09696 -0.01219 2.08842 3.13932 0.01483 -1.03527 -3.14065 1.03581 1.76126 -0.34412 -2.45085 1.03970 -1.06431 -3.13742 -1.78132 2.39786 0.32475 -2.68888 0.49719 0.09827 -2.99884 2.95067 -1.21611 0.85792 0.91091 3.02731 -1.18185 -1.25095 0.86545 2.93948 -3.00611 0.00481 -0.90715 2.10378 1.22649 -2.04577 0.86787 2.98406 -1.19110 -2.10517 0.01102 2.11904 0.00438 -3.10840 2.98843 -0.12435 -0.87938 1.21330 -2.96491 -3.01412 -0.92144 1.18353 1.21642 -2.97409 -0.86912 -0.01210 -3.13430 3.10291 -0.01929 -2.37096 0.67027 0.72618 -2.51578 3.05783 -0.04352 0.01799 -3.08335 -3.07772 0.04633 -0.03329 3.09077 0.00852 -3.12647 3.10994 -0.02505 0.02206 -3.13002 -3.10160 0.02950 -0.01996 3.13471 3.11502 -0.01350 0.00470 3.13321 -3.12639 0.00212 -0.00006 -0.00006 0.00000 -0.00021 0.00001 0.00006 -0.00006 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00007 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00007 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00002 -0.00008 -0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00002 -0.00004 -0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00006 0.00007 0.00018 0.00017 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00009 0.00005 -0.00003 0.00004 -0.00004 0.00004 -0.00005 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00004 0.00007 -0.00005 0.00003 0.00004 -0.00005 -0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00004 -0.00008 0.00002 -0.00003 -0.00004 0.00007 -0.00006 0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 0.00011 -0.00001 0.00015 0.00019 0.00025 0.00175 0.00178 0.00184 -0.00019 -0.00022 -0.00014 -0.00167 -0.00170 -0.00162 -0.00182 -0.00138 -0.00020 0.00024 -0.00014 -0.00017 -0.00023 -0.00006 -0.00009 -0.00016 -0.00017 -0.00020 -0.00027 0.00003 0.00006 -0.00003 0.00000 0.00003 0.00007 0.00003 0.00000 -0.00006 -0.00001 -0.00004 -0.00011 -0.00007 -0.00004 -0.00003 0.00000 0.00010 0.00016 0.00011 0.00009 0.00015 0.00010 0.00014 0.00020 0.00015 0.00005 -0.00009 0.00003 -0.00011 0.00159 0.00163 0.00115 0.00119 -0.00007 -0.00006 -0.00011 -0.00010 0.00005 0.00004 0.00009 0.00008 0.00006 0.00004 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00004 0.00000 -0.00006 -0.00001 -0.00005 0.00000 -0.00014 -0.00013 -0.00003 -0.00017 0.00011 0.00013 -0.00004 -0.00001 0.00001 -0.00004 0.00005 -0.00002 -0.00016 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00002 0.00007 -0.00001 -0.00009 0.00004 -0.00010 -0.00006 -0.00001 0.00005 -0.00002 0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00016 -0.00016 -0.00020 0.00003 0.00009 -0.00006 -0.00009 -0.00016 -0.00003 0.00025 -0.00003 -0.00010 -0.00005 0.00007 0.00018 -0.00007 0.00026 -0.00002 -0.00029 -0.00001 0.00003 0.00025 0.00001 -0.00012 -0.00016 0.00001 -0.00013 0.00008 0.00007 0.00005 -0.00009 0.00003 -0.00007 0.00004 0.00011 0.00011 -0.00020 -0.00009 -0.00011 0.00021 -0.00005 0.00002 0.00007 -0.00003 -0.00002 0.00005 -0.00004 0.00008 -0.00004 -0.00002 0.00005 -0.00004 0.00000 -0.00001 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-0.00003 0.00003 -0.00002 -0.00008 -0.00001 -0.00001 0.00022 -0.00008 0.00000 0.00022 0.00007 -0.00009 -0.00011 -0.00018 -0.00002 0.00034 0.00002 -0.00013 -0.00001 0.00003 0.00022 -0.00012 0.00028 -0.00001 -0.00031 0.00001 0.00005 0.00024 -0.00004 -0.00005 -0.00022 0.00004 -0.00008 0.00003 0.00006 0.00010 -0.00015 0.00004 -0.00007 0.00003 0.00014 0.00003 -0.00018 -0.00011 -0.00016 0.00028 -0.00011 0.00007 0.00008 -0.00003 0.00000 0.00003 -0.00006 0.00014 -0.00008 -0.00003 0.00007 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00043 0.00019 0.00048 0.00032 -0.00013 -0.00019 -0.00016 0.00009 0.00031 0.00034 0.00059 -0.00004 -0.00009 0.00012 -0.00046 -0.00051 -0.00030 -0.00204 -0.00194 -0.00158 -0.00148 -0.00011 -0.00024 -0.00024 0.00008 -0.00005 -0.00005 -0.00022 -0.00034 -0.00034 0.00014 -0.00019 0.00007 -0.00026 0.00015 -0.00018 -0.00020 -0.00020 -0.00028 0.00018 0.00017 0.00010 0.00011 0.00005 -0.00022 -0.00027 0.00027 0.00022 0.00014 0.00022 0.00018 0.00009 0.00053 0.00049 0.00040 0.00001 -0.00050 0.00006 -0.00045 0.00118 0.00172 0.00109 0.00162 0.00028 0.00027 -0.00026 -0.00027 -0.00007 -0.00028 0.00044 0.00022 -0.00004 0.00006 -0.00003 0.00007 -0.00032 -0.00018 -0.00010 0.00003 0.00016 0.00013 0.00006 0.00002 0.00002 0.00005 -0.00012 -0.00009 2.78377 2.74420 2.40490 2.34404 2.79370 2.79806 2.65980 2.94707 2.86917 2.09111 2.07472 2.09096 2.83448 2.57514 2.95931 2.08569 2.09174 2.09093 2.07959 2.80787 2.05898 2.84550 2.68347 2.68049 2.66790 2.07140 2.66558 2.06915 2.67274 2.06986 2.67436 2.06982 2.07028 1.88578 2.00377 2.17294 2.05607 1.94204 1.84565 1.88398 1.92017 1.91143 1.95989 1.89194 1.93473 1.92720 1.91707 1.89297 1.89951 2.05614 1.90120 2.31605 1.88523 1.95124 1.93890 1.92111 1.88065 1.88563 1.94413 1.89197 1.88297 1.91132 1.91781 1.91521 1.92237 2.23771 2.12275 2.10747 2.10633 2.06851 2.12147 1.86966 2.29190 2.13722 2.05825 2.08345 2.09815 2.09380 2.09054 2.09991 2.07245 2.11068 2.09664 2.09053 2.09600 2.09609 2.09198 2.09507 2.09165 2.09539 2.09608 -2.09653 -0.01200 2.08889 3.13965 0.01470 -1.03545 -3.14081 1.03590 1.76157 -0.34378 -2.45026 1.03965 -1.06439 -3.13730 -1.78179 2.39735 0.32445 -2.69092 0.49525 0.09669 -3.00033 2.95056 -1.21634 0.85768 0.91098 3.02726 -1.18190 -1.25117 0.86511 2.93914 -3.00597 0.00463 -0.90708 2.10352 1.22665 -2.04595 0.86768 2.98385 -1.19138 -2.10499 0.01119 2.11914 0.00449 -3.10835 2.98822 -0.12462 -0.87911 1.21352 -2.96478 -3.01390 -0.92126 1.18363 1.21695 -2.97360 -0.86871 -0.01209 -3.13480 3.10297 -0.01974 -2.36978 0.67198 0.72726 -2.51416 3.05811 -0.04325 0.01774 -3.08362 -3.07779 0.04605 -0.03285 3.09099 0.00849 -3.12641 3.10992 -0.02498 0.02174 -3.13020 -3.10171 0.02954 -0.01980 3.13483 3.11508 -0.01348 0.00472 3.13327 -3.12651 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000026 0.004465 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.728595e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 5 12 11 12 6 9 11 6 7 19 20 21 8 10 9 22 23 24 25 12 26 13 14 15 16 27 17 28 18 29 18 30 31 1.4732 1.4523 1.2726 1.2405 1.4783 1.4806 1.4076 1.5595 1.5183 1.1066 1.0978 1.1065 1.5 1.3627 1.566 1.1037 1.1069 1.1065 1.1005 1.4858 1.0896 1.5058 1.42 1.4185 1.4118 1.0962 1.4105 1.095 1.4143 1.0953 1.4153 1.0953 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 A52 A53 A54 A55 A56 A57 A58 5 6 6 9 1 1 1 6 6 7 4 4 4 5 5 20 5 5 8 7 7 7 9 9 22 4 4 4 8 8 24 7 7 12 2 2 4 1 1 3 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 11 11 6 7 19 7 19 19 5 20 21 20 21 21 8 10 10 9 22 23 22 23 23 8 24 25 24 25 25 12 26 26 4 13 13 3 10 10 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 108.0344 114.8124 124.5004 117.7915 111.2666 105.7533 107.9506 110.0282 109.518 112.2739 108.3994 110.8591 110.4208 109.8384 108.4462 108.8412 117.7919 108.9316 132.7176 108.0149 111.7952 111.077 110.0737 107.756 108.0509 111.3882 108.4064 107.8844 109.5073 109.877 109.7419 110.1411 128.2151 121.6232 120.7409 120.6823 118.527 121.5577 107.1327 131.3005 122.4601 117.9247 119.3682 120.2168 119.9658 119.7774 120.3194 118.735 120.9378 120.1299 119.7747 120.0943 120.0961 119.8629 120.0383 119.8408 120.0573 120.0977 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 12 5 5 9 9 9 11 11 11 6 6 6 11 11 11 6 6 9 9 1 1 1 7 7 7 19 19 19 1 1 6 6 19 19 5 5 5 10 10 10 5 5 8 8 7 7 7 22 22 22 23 23 23 7 7 26 26 2 2 4 4 11 11 15 15 11 11 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 12 12 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 19 3 10 5 20 21 5 20 21 8 24 25 8 24 25 2 13 2 13 4 20 21 4 20 21 4 20 21 8 10 8 10 8 10 9 22 23 9 22 23 12 26 12 26 4 24 25 4 24 25 4 24 25 1 3 1 3 14 15 14 15 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -120.1469 -0.6982 119.6575 179.8699 0.8495 -59.3165 -179.9462 59.3474 100.9129 -19.7169 -140.4233 59.5702 -60.9803 -179.761 -102.0623 137.3872 18.6066 -154.0617 28.4868 5.6305 -171.821 169.0611 -69.6778 49.155 52.1912 173.4523 -67.7149 -71.6743 49.5869 168.4196 -172.2373 0.2758 -51.9756 120.5375 70.273 -117.2139 49.7254 170.9739 -68.2451 -120.6173 0.6312 121.4122 0.2511 -178.0983 171.2247 -7.1248 -50.3848 69.5167 -169.877 -172.6963 -52.7948 67.8114 69.6956 -170.4029 -49.7966 -0.6933 -179.5823 177.7837 -1.1052 -135.8462 38.4034 41.6069 -144.1435 175.2006 -2.4933 1.031 -176.6629 -176.3405 2.6547 -1.9074 177.0878 0.4884 -179.1338 178.1867 -1.4355 1.2639 -179.3367 -177.7089 1.6905 -1.1435 179.6054 178.4775 -0.7736 0.2692 179.52 -179.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,6,13,7,5,12,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s7;s4s8;s7;s2s4;s1s3s10;s11;s13;s13;s14;s15;s16s17;s5;s6;s6;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.722281 0.000000 2.249830 7.699598 0.000000 3.729054 2.274390 5.649608 0.000000 1.456585 4.316522 3.458987 2.459109 0.000000 2.452170 3.623937 4.482364 1.481836 1.540251 0.000000 2.361107 4.539961 3.484870 2.839690 1.529285 2.516989 0.000000 3.740782 3.657250 4.929630 2.522874 2.569698 3.002270 1.479968 0.000000 4.184923 2.734301 5.681752 1.489063 2.936224 2.504094 2.466920 1.548295 0.000000 2.347843 5.872172 2.473689 4.056277 2.346859 3.451384 1.341458 2.587336 3.619929 0.000000 4.730320 1.218289 6.808526 1.414023 3.407622 2.540057 3.949862 3.440920 2.492424 5.245816 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5.713774 8.801906 5.145396 6.230996 4.943593 7.439890 7.617096 6.526934 8.351213 4.734972 8.012319 3.445803 2.174593 3.921493 1.095330 3.442107 2.180292 6.256815 4.050390 5.189458 8.588355 7.771224 6.715833 6.834738 9.344097 2.500249 5.015558 0.000000 7.601814 4.980945 9.941657 5.834666 6.735408 6.114832 7.844770 7.723421 7.113644 9.022844 4.679377 8.952305 3.444902 3.922642 2.174357 3.441638 1.095303 2.180494 6.073941 5.358612 7.011642 8.763197 7.251932 7.895097 7.106703 10.025770 5.018189 2.519014 4.348246 0.000000 7.791309 6.129395 10.053639 6.285999 7.206737 6.246378 8.489548 8.586818 7.716366 9.526143 5.434556 9.207991 3.931984 3.441509 3.440989 2.180077 2.181337 1.095551 6.838569 5.283397 6.846868 9.638952 8.419685 8.212279 7.879321 10.571980 4.344267 4.354013 2.512318 2.512932 0.000000 0.8244981 0.2332320 0.1981804 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8095 LenP2D= 26930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.03D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.333654555570 -820.185583221728 0.148071333842 -820.530189292141 -0.344606070413 -820.602492631263 -0.072303339122 -820.648706898952 -0.046214267688 -820.654360135992 -0.005653237040 -820.654680314433 -0.000320178441 -820.654778234037 -0.000097919604 -820.654791070466 -0.000012836430 -820.654797806454 -0.000006735988 -820.654797502146 0.000000304309 -820.654798216310 -0.000000714164 -820.654798306783 -0.000000090473 -820.654798320431 -0.000000013648 -820.654798323742 -0.000000003311 -820.654798323836 -0.000000000094 -820.654798323845 -0.000000000009 -820.654798323872 -0.000000000027 -820.654798324 18 8.174830671666e+02 -4.444792440374e+03 1.541311314998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.08709013e-01 7.81166944e-01 -1.73881398e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012770364 -0.006201960 0.001153635 0.023337247 0.063243665 0.028791571 -0.061168727 -0.046701510 -0.012957201 -0.004022578 -0.006900845 0.005660976 -0.006226834 -0.000259240 -0.001396716 0.009606193 -0.001374322 -0.009578970 0.018092086 0.000041678 0.006087613 -0.004280686 0.013294749 0.010168784 0.009914744 0.010456320 -0.009905435 -0.012115431 -0.012954682 -0.003194379 -0.025881818 -0.044451852 -0.028661850 0.039394895 0.035617815 0.010125900 -0.008272539 0.006711019 0.000339293 -0.000874541 0.001796975 -0.007699338 -0.001518681 0.001289069 0.006833287 0.005530278 -0.002550949 -0.008909868 0.001964222 -0.004575101 0.009750091 0.007616730 -0.009023819 0.000518420 0.003309399 0.006609161 -0.002282513 -0.003767755 0.007689071 0.002038817 -0.001782507 0.000667128 0.006454679 0.001615091 -0.002434744 -0.001700822 0.002655060 -0.001159616 -0.003874726 0.000149898 -0.001689519 0.003584980 -0.001713254 -0.010778548 -0.001043505 -0.006438448 0.006305964 -0.000705968 -0.001116515 0.001682903 -0.003018590 -0.001998351 0.001665823 0.003117120 0.002023188 -0.001147223 -0.003273738 0.000739214 -0.001932932 0.003416518 0.002460056 -0.002934480 0.000161936 0.063243665 0.014950926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.671068485254 -820.671146968953 -0.000078483699 -820.671141628797 0.000005340157 -820.671147896120 -0.000006267324 -820.671065655239 0.000082240881 -820.671065934145 -0.000000278906 -820.671065883589 0.000000050556 -820.671066152767 -0.000000269178 -820.671066197992 -0.000000045226 -820.671066199191 -0.000000001199 -820.671066199278 -0.000000000087 -820.671066199322 -0.000000000044 -820.671066199315 0.000000000008 -820.671066199 13 8.167357677998e+02 -4.407851676095e+03 1.523273202938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807703 -18.763399 -18.749041 -14.054693 -10.031492 -10.016699 -9.987283 -9.964928 -9.957712 -9.956549 -9.936924 -9.936446 -9.935959 -9.928598 -9.925952 -9.925167 -9.923913 -9.923499 -1.005997 -0.963282 -0.946395 -0.880155 -0.796234 -0.776933 -0.723310 -0.713422 -0.697176 -0.693310 -0.629585 -0.611810 -0.573999 -0.564383 -0.547082 -0.525349 -0.509168 -0.489921 -0.468034 -0.460194 -0.456057 -0.431529 -0.430036 -0.419285 -0.409796 -0.404865 -0.394760 -0.391335 -0.384729 -0.374294 -0.363480 -0.360220 -0.357609 -0.343661 -0.340434 -0.332545 -0.325450 -0.317173 -0.310593 -0.268538 -0.260284 -0.247600 -0.244949 -0.234221 -0.224609 -0.214610 -0.095259 -0.081059 -0.055682 -0.017422 0.008940 0.032052 0.065740 0.070886 0.079232 0.082857 0.090412 0.094007 0.104459 0.114128 0.117948 0.125080 0.127819 0.129690 0.132241 0.135490 0.141747 0.147854 0.157945 0.168378 0.174508 0.180058 0.193742 0.199180 0.203328 0.208757 0.216367 0.233088 0.238207 0.247401 0.253635 0.259187 0.261407 0.268797 0.276740 0.281159 0.285911 0.303911 0.313562 0.319741 0.329430 0.332245 0.337835 0.350013 0.351398 0.355524 0.360971 0.368813 0.379437 0.387220 0.393210 0.395210 0.396627 0.409588 0.419079 0.423319 0.430408 0.443987 0.450914 0.455385 0.471126 0.475815 0.483567 0.488237 0.497289 0.512740 0.523252 0.530758 0.538637 0.579667 0.598074 0.602074 0.613239 0.641303 0.656825 0.662315 0.677356 0.705627 0.713672 0.737984 0.748570 0.764866 0.780042 0.787655 0.807618 0.825827 0.844615 0.849406 0.862408 0.884317 0.893824 0.897795 0.913227 0.916781 0.944156 0.957329 0.977084 0.996523 1.012627 1.031992 1.047329 1.066922 1.101965 1.108184 1.125330 1.149918 1.163573 1.177307 1.204032 1.237973 1.262234 1.269280 1.316985 1.328366 1.421872 1.461104 1.481137 1.651880 1.691071 1.771307 22.278584 22.335293 22.444446 22.487731 22.519086 22.538255 22.551997 22.570825 22.597576 22.640336 22.645568 22.663162 22.695666 22.758060 31.486668 41.508820 41.546977 41.551701 29.116027 29.116992 29.117393 22.046657 15.957341 15.956705 15.957103 15.957034 15.954380 15.958105 15.956284 15.953799 15.953565 15.954594 15.956097 15.955829 15.954615 15.955821 2.426576 2.396745 2.700817 2.045194 1.509389 1.721816 1.566497 1.687808 1.645736 1.620575 1.696914 1.627546 1.562271 1.454951 1.449625 1.731502 1.327927 1.252802 1.294212 1.454823 1.255735 1.313679 1.375635 1.408238 1.284563 1.334598 1.454066 1.199938 1.666363 2.111117 1.897380 1.483062 1.308062 1.507112 1.495860 1.280499 1.609600 1.460581 1.945591 1.606629 2.187833 1.404804 1.166173 2.307469 2.081653 2.269571 1.818472 1.713412 1.395584 1.954243 2.011710 1.987705 1.326617 1.516558 1.442136 1.518059 1.391175 1.401690 1.496160 1.310466 1.230335 1.364271 1.511079 1.323030 1.315915 1.529909 1.578177 1.470838 1.911556 1.648263 1.413944 1.396276 1.329683 1.512053 1.679150 1.251143 1.490505 1.439147 1.343312 1.499859 1.350205 1.874880 1.528543 1.550308 1.463410 1.518235 1.721762 1.610792 1.691051 1.633323 1.711180 1.932752 1.810337 1.782897 1.762784 1.842050 1.717594 1.489882 2.018019 2.123841 1.964820 2.060341 1.866112 2.056663 1.888164 2.280565 2.157079 2.193692 2.134385 2.311357 1.800161 1.967306 3.030680 1.922725 1.929748 2.149340 2.553999 2.288158 1.822320 2.108483 2.165516 2.290252 3.047254 2.307836 2.145587 2.360684 2.453083 2.673836 2.187704 2.429178 2.243925 2.641778 2.632549 2.602403 2.697386 2.564127 2.736424 2.701376 2.708826 2.752541 2.828810 2.902434 2.902091 2.876270 2.912461 2.991636 2.939262 2.959208 3.010378 3.021387 2.871107 2.894350 2.683599 2.746366 2.943420 2.604555 2.742208 2.853046 2.856607 2.771764 2.840253 2.776644 2.733749 2.902181 3.229648 3.430591 3.220077 5.052152 5.164708 5.233949 57.409091 57.409316 57.405461 57.408063 57.399421 57.406256 57.409067 57.399849 57.384751 57.389494 57.390184 57.396816 57.393431 57.381265 80.072933 105.848148 105.840656 105.843869 8.167357677998D+02 PT3230.200S 2018-04-12T21:17:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.228622 -0.212620 -0.162953 -0.141860 -0.194741 -0.429149 0.477294 -0.565810 -0.408628 -0.543836 0.091755 0.145120 0.315043 -0.380460 -0.392988 -0.218023 -0.219962 -0.230933 0.269593 0.274623 0.248976 0.242404 0.249648 0.238141 0.274183 0.291847 0.251899 0.247976 0.237819 0.237166 0.237097 0.00000 -10.01670 -9.98728 -9.96493 -9.95771 -9.95655 -9.93692 -9.93645 -9.93596 -9.92860 -9.92595 -9.92517 -9.92391 -9.92350 -1.00600 -0.96328 -0.94639 -0.88016 -0.79623 -0.77693 -0.72331 -0.71342 -0.69718 -0.69331 -0.62959 -0.61181 -0.57400 -0.56438 -0.54708 -0.52535 -0.50917 -0.48992 -0.46803 -0.46019 -0.45606 -0.43153 -0.43004 -0.41929 -0.40980 -0.40487 -0.39476 -0.39134 -0.38473 -0.37429 -0.36348 -0.36022 -0.35761 -0.34366 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13249 0.85917 0.95801 0.91106 1.00262 1.13854 1.24766 0.20772 0.34366 0.43670 1.13253 0.85918 0.97196 0.87258 1.27299 1.06963 1.03062 0.43281 0.27847 0.34243 1.13255 0.85912 0.98230 0.84180 1.14673 1.20296 1.02161 0.31690 0.34164 0.35253 1.15923 0.83106 0.81980 0.71593 0.98380 0.94115 1.14086 0.14151 0.07023 0.33894 1.17441 0.81395 0.74347 0.59539 0.86427 0.77990 0.92184 0.02005 0.06550 0.21256 1.17431 0.81415 0.73412 0.66087 0.90031 0.82426 0.91542 0.14091 0.10505 0.17135 1.17447 0.81394 0.76419 0.36480 0.91581 0.90319 0.73457 -0.14100 -0.13353 0.14673 1.17424 0.81418 0.72264 0.67699 0.89669 0.88133 0.91070 0.16729 0.12592 0.18817 1.17431 0.81423 0.73219 0.64864 0.85041 0.86142 0.92251 0.09569 0.12369 0.18932 1.17434 0.81409 0.74701 0.59334 0.94422 0.88485 0.80266 0.16565 0.15369 0.23770 1.17454 0.81397 0.78948 0.27008 0.84872 0.86852 0.76914 0.09606 0.08802 0.14112 1.17468 0.81397 0.80577 0.26388 0.78623 0.89467 0.75419 0.06448 0.12687 0.15103 1.17435 0.81392 0.75432 0.43814 0.85269 0.83606 0.91803 0.05216 0.08076 -0.20063 1.17439 0.81401 0.75280 0.55322 0.86159 0.82771 0.92089 0.14339 0.15307 0.14893 1.17441 0.81401 0.75511 0.56622 0.83771 0.83664 0.92948 0.12393 0.14639 0.18992 1.17441 0.81415 0.75584 0.52225 0.84664 0.83051 0.92838 0.08598 0.16206 0.10987 1.17442 0.81415 0.75620 0.52645 0.85158 0.82905 0.92422 0.13904 0.12156 0.08363 1.17444 0.81416 0.75833 0.53328 0.85745 0.83577 0.90289 0.18189 0.18938 -0.02247 0.50946 0.22287 0.51260 0.20316 0.51031 0.24573 0.51018 0.24885 0.50606 0.23624 0.51369 0.24852 0.50643 0.21684 0.50874 0.20497 0.51563 0.23009 0.51209 0.22272 0.51522 0.25032 0.51511 0.25039 0.51510 0.24930 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 30 31 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.237637 -0.263186 -0.198142 -0.142506 -0.191350 -0.440758 0.456820 -0.558147 -0.412417 -0.517547 0.140360 0.164232 0.280209 -0.350004 -0.373809 -0.230088 -0.220295 -0.225126 0.267667 0.284249 0.243953 0.240972 0.257701 0.237798 0.276737 0.286282 0.254283 0.265191 0.234459 0.234509 0.235592 0.00000 1.01199883e+00 7.98902125e-01 -1.19167319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5722 2.0306 -0.3029 3.2911 -115.8740 -115.0746 -98.7088 -32.4881 -5.4249 -5.6681 -5.9882 -5.1888 11.1770 -32.4881 -5.4249 -5.6681 139.2324 16.1412 -5.0806 24.4129 44.9439 29.2165 20.1735 -6.5641 -9.3671 9.3581 -5656.7488 -1363.4035 -456.3163 -501.8235 -233.5609 -54.3597 -123.3467 -154.8797 -84.2429 -1197.1458 -929.1085 -309.1443 -99.6152 -113.9702 4.6698 0 -820.6710662 5.523E-9 4.669E-5 -4.4521105,-3.8577189,8.3098294,-24.1541433,-4.0333056,-4.2141083 C01 [X(C14H13N1O3)] 1.0119988 0.7989021 -0.1191673 @ -0.000051855 0.000102733 0.000021292 0.000029636 0.000004918 -0.000010119 0.000175026 0.000108487 0.000067764 0.000112706 -0.000001929 0.000023890 -0.000032502 -0.000061690 0.000047336 -0.000053933 0.000030914 -0.000025734 0.000081766 0.000031774 0.000000160 -0.000051201 -0.000080653 -0.000041273 -0.000076702 0.000007017 0.000052831 0.000029206 0.000053051 0.000001334 -0.000039342 -0.000042698 -0.000001302 -0.000149385 -0.000151209 -0.000108003 0.000028633 0.000029600 0.000043842 -0.000007893 -0.000032521 -0.000024270 -0.000076805 0.000012135 -0.000008632 -0.000037718 0.000009809 -0.000018876 0.000029931 -0.000032393 -0.000031403 -0.000004966 0.000007689 0.000038706 0.000002784 -0.000025083 -0.000030904 0.000037102 -0.000016086 -0.000005725 0.000021669 -0.000000486 -0.000010658 -0.000001069 0.000022823 0.000014337 0.000004610 0.000031524 0.000000070 0.000013350 0.000007778 -0.000007693 0.000005615 0.000014077 -0.000004090 0.000012986 0.000009892 0.000005010 -0.000000193 -0.000001368 0.000007711 0.000007119 -0.000018171 -0.000002803 0.000002602 -0.000003434 0.000007748 -0.000006026 -0.000009937 -0.000000292 -0.000005151 -0.000006560 -0.000000253 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,6,13,7,5,12,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s7;s4s8;s7;s2s4;s1s3s10;s11;s13;s13;s14;s15;s16s17;s5;s6;s6;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000289998 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,6,13,7,5,12,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s7;s4s8;s7;s2s4;s1s3s10;s11;s13;s13;s14;s15;s16s17;s5;s6;s6;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23832.inp" -scrdir="/scratch/" chk=000289998-Freq.chk nprocshared=4 mem=3GB #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 000289998 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 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 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| 0.000424 0.000089 0.086681 0.029002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.624029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.1716135502 206 484 206 64 64 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 31 31 31 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 0 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,6,13,7,5,12,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s7;s4s8;s7;s2s4;s1s3s10;s11;s13;s13;s14;s15;s16s17;s5;s6;s6;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.741929 0.000000 2.352384 7.769482 0.000000 3.766977 2.330688 5.730707 0.000000 1.473192 4.306029 3.547171 2.464334 0.000000 2.503806 3.668908 4.581219 1.478318 1.559527 0.000000 2.385377 4.494851 3.547377 2.834074 1.518289 2.521745 0.000000 3.788397 3.587041 5.001500 2.517103 2.584400 3.014105 1.500038 0.000000 4.229208 2.759386 5.742397 1.480587 2.946885 2.492909 2.481051 1.566045 0.000000 2.363899 5.849134 2.485868 4.058426 2.346219 3.456921 1.362721 2.623079 3.633223 0.000000 4.785500 1.272640 6.920098 1.407555 3.441830 2.554180 3.955901 3.430581 2.473199 5.266146 0.000000 1.452269 6.541911 1.240523 4.552933 2.367295 3.496757 2.336451 3.816082 4.561308 1.485806 5.730839 0.000000 5.165145 2.417194 7.456954 2.504620 4.062206 3.030960 4.985589 4.768940 3.851230 6.209507 1.505811 6.358017 0.000000 5.336060 3.609164 7.555341 3.064898 4.507834 3.189493 5.560450 5.547315 4.462889 6.632079 2.564981 6.574439 1.420002 0.000000 5.993140 2.927197 8.331704 3.700211 4.915331 4.191286 5.877918 5.636597 4.944669 7.124300 2.506056 7.242406 1.418520 2.450371 0.000000 6.261728 4.781601 8.482371 4.449704 5.616426 4.401421 6.809488 6.896402 5.868480 7.825315 3.850717 7.594602 2.455109 1.411821 2.826339 0.000000 6.817521 4.293561 9.167567 4.905484 5.937902 5.165672 7.062591 6.963359 6.240402 8.236763 3.811525 8.167551 2.453965 2.827347 1.410529 2.448527 0.000000 6.937732 5.061537 9.236900 5.210264 6.242386 5.254044 7.471242 7.511600 6.631647 8.550582 4.339280 8.326847 2.836436 2.449125 2.448384 1.414336 1.415253 0.000000 2.097550 4.117155 4.205530 2.806362 1.106598 2.193138 2.191671 2.974341 3.451189 3.095341 3.358996 3.094970 3.838526 4.518194 4.393532 5.514817 5.401574 5.894510 0.000000 2.837215 3.936799 5.070420 2.132248 2.190772 1.097850 3.470018 4.006179 3.437854 4.342467 2.695863 4.099256 2.578011 2.500989 3.645717 3.518718 4.397049 4.346049 2.460922 0.000000 2.659816 4.450331 4.331480 2.133351 2.179091 1.106483 2.811413 3.397678 2.763900 3.423941 3.370377 3.387238 3.842307 3.680880 5.116080 4.855267 6.009255 5.901734 3.087076 1.792813 0.000000 4.538560 4.370032 5.311931 3.461865 3.524993 3.977201 2.167393 1.103676 2.203877 2.834392 4.377778 4.240453 5.779246 6.525701 6.660953 7.901279 8.009046 8.557217 3.986237 5.019782 4.160600 0.000000 4.247656 3.209690 5.631336 2.823868 2.938337 3.483189 2.160915 1.106895 2.176004 3.333748 3.308629 4.433000 4.633464 5.645590 5.248913 6.934832 6.611169 7.349734 2.908063 4.303995 4.126568 1.788968 0.000000 4.373163 3.690654 5.600200 2.109725 3.351687 2.745922 2.799763 2.198633 1.106460 3.639059 3.279976 4.528691 4.504362 4.818438 5.739983 6.214443 6.951092 7.155230 4.109273 3.740118 2.553764 2.492189 3.087723 0.000000 5.277093 2.296450 6.808652 2.098535 3.925908 3.414111 3.433981 2.198950 1.100451 4.604035 2.510020 5.619467 3.981016 4.732387 4.950460 6.119727 6.290553 6.789096 4.249441 4.223996 3.749231 2.590971 2.441733 1.804943 0.000000 3.396321 6.554559 2.875920 4.878319 3.413291 4.433795 2.209347 3.066622 4.178503 1.089577 6.099051 2.256652 7.154218 7.596414 8.083887 8.830228 9.243698 9.580884 4.120462 5.374516 4.292598 2.867460 3.804083 4.058990 5.046036 0.000000 5.114672 3.897038 7.171398 2.842400 4.370181 2.870646 5.303588 5.325912 4.111566 6.275285 2.794598 6.231604 2.184693 1.096152 3.444774 2.175300 3.922978 3.440398 4.647071 2.378086 3.044996 6.219599 5.633776 4.224382 4.475055 7.184216 0.000000 6.255634 2.676362 8.543136 3.941420 5.069349 4.602075 5.856949 5.466044 4.972202 7.146865 2.676390 7.410117 2.169011 3.435574 1.094965 3.920664 2.185542 3.446551 4.409228 4.242718 5.609332 6.445625 4.882400 5.904056 4.854079 8.050706 4.340034 0.000000 6.705371 5.713775 8.801906 5.145396 6.230996 4.943593 7.439890 7.617096 6.526934 8.351213 4.734973 8.012320 3.445803 2.174593 3.921494 1.095330 3.442107 2.180292 6.256816 4.050390 5.189458 8.588355 7.771225 6.715833 6.834738 9.344096 2.500250 5.015559 0.000000 7.601813 4.980945 9.941657 5.834665 6.735407 6.114832 7.844770 7.723420 7.113644 9.022844 4.679377 8.952305 3.444901 3.922641 2.174357 3.441637 1.095303 2.180494 6.073941 5.358612 7.011641 8.763197 7.251931 7.895096 7.106703 10.025770 5.018189 2.519015 4.348245 0.000000 7.791309 6.129395 10.053639 6.285999 7.206737 6.246378 8.489548 8.586817 7.716366 9.526143 5.434556 9.207992 3.931984 3.441510 3.440989 2.180078 2.181337 1.095551 6.838569 5.283397 6.846867 9.638952 8.419685 8.212279 7.879321 10.571980 4.344268 4.354013 2.512318 2.512932 0.000000 C14H13NO3 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 0 0 230.15469999999988 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,6,13,7,5,12,11,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:31OO1O1NCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s7;s4s8;s7;s2s4;s1s3s10;s11;s13;s13;s14;s15;s16s17;s5;s6;s6;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8244981 0.2332320 0.1981804 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= 9045 NPrTT= 46777 LenC2= 8095 LenP2D= 26930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.03D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.351223203708 -820.096564091810 0.254659111898 -820.548581960506 -0.452017868697 -820.615066860613 -0.066484900106 -820.656069004780 -0.041002144168 -820.669827871229 -0.013758866448 -820.670795827717 -0.000967956488 -820.670987329167 -0.000191501450 -820.671005854347 -0.000018525180 -820.671088650104 -0.000082795757 -820.671088050916 0.000000599188 -820.671089189075 -0.000001138158 -820.671089242300 -0.000000053225 -820.671089311828 -0.000000069528 -820.671089315847 -0.000000004019 -820.671089315905 -0.000000000058 -820.671089315961 -0.000000000055 -820.671089315955 0.000000000005 -820.671089316 18 8.167356796957e+02 -4.407851890745e+03 1.523273508183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 4.34D+02 9.95D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 1.59D+02 3.04D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 8.92D-01 1.35D-01. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 9.54D-04 3.34D-03. 76 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 9.47D-08 2.35D-05. 8 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 7.42D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 1.40D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.409 6.970 154.627 16.908 -12.286 117.149 389.476 -12.564 315.140 54.406 -49.423 231.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2014.600S 2018-04-12T21:25:33.000+02:00 -18.80770 -18.76340 -18.74903 -14.05470 -10.03148 -10.01669 -9.98728 -9.96493 -9.95771 -9.95655 -9.93693 -9.93644 -9.93595 -9.92859 -9.92595 -9.92516 -9.92392 -9.92350 -1.00599 -0.96328 -0.94639 -0.88016 -0.79625 -0.77693 -0.72331 -0.71342 -0.69717 -0.69331 -0.62958 -0.61181 -0.57400 -0.56438 -0.54708 -0.52534 -0.50917 -0.48993 -0.46803 -0.46019 -0.45606 -0.43153 -0.43004 -0.41928 -0.40980 -0.40486 -0.39476 -0.39133 -0.38473 -0.37429 -0.36348 -0.36022 -0.35761 -0.34366 -0.34043 -0.33253 -0.32545 -0.31717 -0.31059 -0.26853 -0.26028 -0.24760 -0.24495 -0.23422 -0.22460 -0.21460 -0.09525 -0.08106 -0.05568 -0.01742 0.00895 0.03206 0.06575 0.07088 0.07923 0.08286 0.09042 0.09400 0.10446 0.11412 0.11795 0.12509 0.12782 0.12970 0.13225 0.13549 0.14175 0.14785 0.15795 0.16839 0.17452 0.18005 0.19374 0.19920 0.20334 0.20875 0.21637 0.23311 0.23822 0.24739 0.25364 0.25921 0.26144 0.26886 0.27682 0.28120 0.28600 0.30389 0.31355 0.31973 0.32942 0.33226 0.33784 0.35002 0.35140 0.35553 0.36099 0.36876 0.37949 0.38722 0.39323 0.39522 0.39665 0.40960 0.41908 0.42332 0.43038 0.44400 0.45092 0.45538 0.47115 0.47583 0.48357 0.48824 0.49733 0.51275 0.52325 0.53075 0.53860 0.57965 0.59808 0.60209 0.61323 0.64129 0.65677 0.66230 0.67736 0.70563 0.71368 0.73800 0.74858 0.76489 0.78008 0.78769 0.80763 0.82583 0.84462 0.84943 0.86243 0.88433 0.89383 0.89781 0.91323 0.91679 0.94418 0.95734 0.97715 0.99655 1.01263 1.03197 1.04732 1.06693 1.10197 1.10819 1.12533 1.14992 1.16359 1.17731 1.20403 1.23798 1.26224 1.26929 1.31698 1.32838 1.42189 1.46110 1.48114 1.65187 1.69109 1.77132 22.27859 22.33530 22.44445 22.48774 22.51908 22.53826 22.55199 22.57083 22.59758 22.64034 22.64557 22.66316 22.69567 22.75806 31.48667 41.50882 41.54698 41.55171 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 30 31 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.237653 -0.263221 -0.198166 -0.142529 -0.191297 -0.440948 0.456758 -0.558175 -0.412466 -0.517498 0.140505 0.164349 0.280440 -0.350134 -0.374001 -0.230090 -0.220345 -0.225106 0.267618 0.284256 0.243997 0.240982 0.257717 0.237832 0.276760 0.286249 0.254290 0.265259 0.234476 0.234541 0.235601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.237653 -0.263221 -0.198166 -0.142529 0.076320 0.087305 0.456758 -0.059476 0.102126 -0.231249 0.140505 0.164349 0.280440 -0.095844 -0.108742 0.004386 0.014196 0.010495 0.00000 -9.73333529e-01 7.70343472e-01 3.68904451e-01 2.27409025e+02 6.97019757e+00 1.54626656e+02 1.69075668e+01 -1.22855673e+01 1.17149061e+02 -9.3183 -3.5934 -0.0004 -0.0003 0.0006 9.1366 30.3512 47.9211 57.0078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7811 47.9043 56.9897 80.0407 99.2278 133.9757 187.4928 199.3213 262.5153 281.0136 322.7883 358.0575 370.8324 399.2411 407.0956 417.3966 463.7786 494.0920 548.0480 566.5938 614.0886 628.3084 665.7471 678.0018 688.5164 701.0810 709.1649 722.5069 789.6680 797.8284 801.9479 861.5978 864.7667 869.4195 888.6036 939.4238 959.7503 984.6826 986.1972 989.9311 991.1118 1003.3293 1022.2185 1045.5383 1055.9128 1084.5009 1086.1838 1127.7164 1142.9964 1162.2001 1168.4021 1175.1695 1188.2222 1223.4095 1243.0001 1260.4930 1285.6301 1292.5262 1308.1768 1316.4347 1351.2582 1355.1044 1381.7262 1394.3388 1433.4597 1447.6852 1460.3736 1466.9964 1480.5434 1552.9205 1590.6252 1609.6891 1648.5080 1707.9327 2997.8399 3005.4829 3005.9488 3018.8486 3073.8462 3108.0948 3126.4004 3129.3615 3136.4756 3147.7170 3158.4999 3170.7380 3215.6754 4.9210 7.2268 4.2762 5.4485 7.0537 4.5287 4.8233 4.5462 3.7304 4.1942 3.7844 4.7381 3.0268 3.9401 2.8930 3.4630 4.2684 4.7796 4.5141 4.5337 6.3982 6.0694 4.0218 6.6184 3.5326 4.0274 1.9287 2.9564 2.3241 6.8135 2.6401 1.4044 2.3451 1.4860 2.5917 1.4296 3.7491 1.7251 2.5677 5.7609 1.8104 1.3327 2.5524 2.1444 3.8691 1.6610 3.4775 1.8738 2.0078 1.5422 1.5254 1.0547 1.1161 2.0632 1.3583 2.1826 1.3472 1.3269 1.5420 1.3420 1.7401 1.3353 8.5742 2.2809 2.2263 1.1247 1.1003 1.1006 2.2895 8.2674 6.3269 6.0487 8.0766 12.3263 1.0644 1.0638 1.0720 1.0792 1.1003 1.0990 1.0941 1.0888 1.0882 1.0924 1.0963 1.1014 1.0989 0.0026 0.0098 0.0082 0.0206 0.0409 0.0479 0.0999 0.1064 0.1515 0.1951 0.2323 0.3579 0.2452 0.3700 0.2825 0.3555 0.5409 0.6875 0.7988 0.8575 1.4216 1.4117 1.0503 1.7925 0.9867 1.1663 0.5715 0.9093 0.8539 2.5553 1.0004 0.6143 1.0332 0.6618 1.2057 0.7433 2.0347 0.9855 1.4713 3.3262 1.0478 0.7904 1.5714 1.3812 2.5417 1.1510 2.4173 1.4040 1.5455 1.2273 1.2269 0.8582 0.9285 1.8194 1.2364 2.0431 1.3120 1.3061 1.5548 1.3703 1.8719 1.4447 9.6447 2.6127 2.6953 1.3888 1.3825 1.3955 2.9569 11.7468 9.4313 9.2341 12.9318 21.1849 5.6361 5.6615 5.7069 5.7945 6.1255 6.2554 6.3009 6.2824 6.3075 6.3770 6.4438 6.5238 6.6951 0.4978 6.0503 2.4145 3.0536 2.1771 5.2364 1.4674 1.5067 2.5515 1.8340 1.0194 0.2034 9.7198 7.5100 0.5208 4.5522 1.5118 6.4497 6.0149 10.9712 0.1409 15.3596 7.5878 8.1060 4.6809 5.1674 87.5187 18.1498 30.9721 85.9976 11.6489 0.5197 8.1068 25.4635 45.0527 3.7449 5.6547 5.7178 21.5946 0.8784 17.4437 0.2422 52.8421 50.9297 5.2991 14.2460 56.6284 26.2503 3.5472 13.8078 0.3538 0.1055 8.8126 32.4694 7.8821 125.9280 48.8210 75.5456 16.5800 1.7787 7.0021 6.2009 0.7282 216.6743 13.1808 32.3292 15.5165 4.5318 12.2068 209.5897 17.4384 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