Gaussian 09 GINC-KIMIK2019 CBGUSER 000186419 EM64L-G09RevD.01 9-Oct-2017 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 344.25729999999976 0 1 AuxInfo=1/0/N:14,24,20,21,16,17,22,23,18,19,10,11,12,13,25,9,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:43SOO1O1O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s7s9;s2s9;s7;s12;s12;s1;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s8s22s23;s9;s10;s10;s11;s11;s12;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25275.inp" -scrdir="/scratch/" chk=000186419.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186419 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 32 16 16 16 16 16 14 14 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 5 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 3 4 7 15 9 11 8 8 10 12 25 10 11 26 27 28 29 30 13 14 31 16 17 32 33 34 18 19 20 35 21 36 22 37 23 38 24 39 24 40 25 41 25 42 43 1.4464 1.4525 1.7183 1.7466 1.4679 1.4641 1.2188 1.2193 1.4841 1.4957 1.4907 1.5202 1.502 1.0986 1.1259 1.1177 1.0887 1.0877 1.5241 1.5291 1.1302 1.4038 1.4003 1.0985 1.0947 1.1039 1.3946 1.399 1.3973 1.0883 1.3979 1.0981 1.4008 1.1057 1.3964 1.0987 1.3987 1.0885 1.3981 1.0895 1.3986 1.0962 1.4022 1.0954 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 7 1 1 10 5 5 6 2 2 10 10 11 7 7 7 9 9 27 2 2 9 9 29 7 7 7 13 13 14 12 12 16 12 12 12 32 32 33 1 1 18 13 13 20 13 13 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 8 8 22 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 7 15 7 15 15 10 12 12 6 25 25 10 26 11 26 26 9 27 28 27 28 28 29 30 29 30 30 13 14 31 14 31 31 16 17 17 32 33 34 33 34 34 18 19 19 20 35 35 21 36 36 22 37 37 23 38 38 24 39 39 24 40 40 25 41 41 25 42 42 21 43 43 22 23 23 119.3475 106.815 109.2646 109.9336 107.4761 102.7658 116.6169 122.7268 114.3306 125.1464 117.4684 117.3847 116.6681 112.0729 124.2673 113.3968 118.7387 112.8992 110.5552 111.0022 107.8273 108.9022 105.3259 114.1434 114.1651 120.8763 120.5559 114.7443 112.5583 111.227 105.2495 111.4801 108.4286 107.5394 118.6811 121.8567 119.4616 110.1206 112.2559 112.725 107.4511 105.9012 108.0565 120.1927 118.919 120.8741 120.2647 120.2925 119.4415 120.1688 120.213 119.6181 119.8392 121.0045 119.1517 119.9766 120.2469 119.7761 120.0857 119.9372 119.9771 120.2508 119.6722 120.077 118.8356 120.754 120.4103 118.7198 121.1416 120.1384 119.7681 120.1008 120.1311 119.2355 119.0101 121.7544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 3 4 4 15 15 3 3 4 4 7 7 1 1 1 12 12 12 1 1 1 10 10 10 5 5 6 6 2 2 2 11 11 11 26 26 26 10 10 26 26 7 7 14 14 31 31 7 7 7 13 13 13 31 31 31 12 12 17 17 12 12 16 16 1 1 19 19 1 1 18 18 13 13 35 35 13 13 36 36 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 15 15 15 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 25 25 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 10 12 10 12 10 12 18 19 18 19 18 19 9 27 28 9 27 28 13 14 31 13 14 31 22 23 22 23 7 27 28 7 27 28 7 27 28 29 30 29 30 16 17 16 17 16 17 32 33 34 32 33 34 32 33 34 20 35 20 35 21 36 21 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 25 41 25 41 25 42 25 42 21 43 21 43 20 43 20 43 8 23 8 23 8 22 8 22 -4.7949 145.6465 -135.6555 14.7858 110.158 -99.4007 51.8279 -126.8136 -177.3027 4.0558 -61.3379 120.0206 -119.8472 1.0387 117.547 87.2471 -151.867 -35.3587 -85.0818 40.8433 157.0101 65.9697 -168.1052 -51.9384 0.5109 -179.4282 -179.7351 0.3258 68.5072 -53.9188 -167.7213 -0.7637 -123.1897 123.0078 -158.9994 78.5745 -35.228 1.4962 -155.3308 158.6594 1.8324 -109.9277 70.3529 124.2841 -55.4353 6.0886 -173.6308 173.2134 53.5426 -68.7665 -60.2662 -179.937 57.754 58.4618 -61.2091 176.4819 -179.8182 -0.225 -0.092 179.5013 179.8976 -0.2039 0.1804 -179.9212 -178.7928 2.0003 -0.1782 -179.3851 178.799 -0.959 0.1671 -179.591 -0.0623 179.8768 -179.659 0.2801 -0.1151 179.8439 179.9858 -0.0551 0.033 179.9331 179.2547 -0.8452 -0.0108 -179.8193 179.7484 -0.0601 0.1284 -179.9189 -179.8107 0.1421 -0.04 -179.9927 -179.9989 0.0484 -179.8128 0.1245 0.2867 -179.776 179.802 -0.1355 -0.3876 179.675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 15430 LenP2D= 47989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.97D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00357 0.00376 0.00425 0.00492 0.00784 0.00968 0.01269 0.01440 0.01546 0.01638 0.01808 0.02062 0.02071 0.02082 0.02088 0.02094 0.02099 0.02109 0.02111 0.02112 0.02113 0.02116 0.02119 0.02124 0.02133 0.02263 0.02415 0.02935 0.03193 0.04583 0.04658 0.05124 0.05465 0.05597 0.05799 0.05808 0.06643 0.08458 0.09419 0.09600 0.10532 0.12189 0.12613 0.13041 0.13330 0.15612 0.15812 0.15928 0.15987 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16009 0.16034 0.16048 0.16053 0.16399 0.17764 0.19563 0.20062 0.20258 0.21170 0.21739 0.22000 0.22004 0.22312 0.23183 0.23580 0.23761 0.24837 0.24999 0.25001 0.25599 0.26587 0.27674 0.29148 0.29750 0.30024 0.30591 0.30654 0.31255 0.31899 0.32624 0.32694 0.33184 0.33270 0.33612 0.33833 0.33838 0.33869 0.34096 0.34130 0.34181 0.34253 0.34491 0.34885 0.34984 0.34992 0.35005 0.35041 0.35172 0.35994 0.40970 0.41563 0.41747 0.41902 0.43694 0.45397 0.45433 0.45756 0.45819 0.45865 0.46035 0.46312 0.47890 0.49496 0.53356 0.86984 0.95827 0.96181 RFO step: Lambda=-5.72651244D-07. 1 2 3 0.00231010 0.00000291 0.00000000 0.00000426 0.00000399 0.00000399 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.08305 3.09607 3.67828 3.57054 2.85656 2.86295 2.43709 2.43795 2.79948 2.85493 2.81504 2.88289 2.82806 2.07820 2.09876 2.09473 2.07189 2.07151 2.90234 2.91837 2.10340 2.68071 2.68329 2.08510 2.08798 2.08258 2.65737 2.65400 2.67160 2.07543 2.66853 2.07239 2.66577 2.07502 2.66493 2.06812 2.67011 2.07059 2.67410 2.07063 2.67050 2.06510 2.66802 2.06495 2.07055 2.07979 1.84061 1.88598 2.02826 1.85223 1.74360 1.91371 2.04586 2.02113 2.16957 2.05694 2.05667 2.04561 1.96314 2.15842 1.98002 2.06238 1.95094 1.90517 1.93952 1.88519 1.90850 1.87205 1.97955 2.00214 2.06563 2.09339 2.04012 2.03069 1.95126 1.76082 1.97493 1.86147 1.86070 2.07717 2.13118 2.07476 1.90272 1.92984 1.95202 1.89063 1.88237 1.90468 2.06309 2.04643 2.17255 2.11081 2.08681 2.08553 2.09753 2.09193 2.09372 2.04913 2.11543 2.11832 2.05705 2.09746 2.12866 2.09143 2.09406 2.09769 2.10461 2.08569 2.09288 2.07498 2.11872 2.08948 2.06858 2.12522 2.08938 2.08721 2.09800 2.09797 2.07080 2.06832 2.14407 0.20419 2.55510 -2.14157 0.20934 2.15912 -1.77315 0.92022 -2.17287 -3.11345 0.07665 -0.99911 2.19100 -2.10766 -0.02322 2.03798 1.81230 -2.38645 -0.32524 -1.45881 0.84717 2.81908 0.84438 -3.13283 -1.16092 0.00321 -3.13783 -3.13987 0.00228 1.00219 -1.09400 -3.12582 -0.23940 -2.33559 1.91577 -2.94655 1.24044 -0.79138 0.04346 -2.65617 2.73167 0.03204 -1.99579 1.16008 1.99237 -1.13495 -0.04794 3.10792 2.91160 0.83493 -1.29157 -1.03796 -3.11462 1.04206 1.00281 -1.07386 3.08282 -3.12235 0.01035 0.00543 3.13813 3.12680 -0.01686 -0.00053 3.13899 -3.09631 0.07192 -0.00704 -3.12199 3.09499 -0.04083 0.00526 -3.13056 -0.00670 3.13823 -3.13940 0.00552 -0.00309 3.13922 3.14057 -0.00030 0.00415 -3.13662 3.11905 -0.02172 -0.00063 -3.13905 3.13508 -0.00334 0.00300 -3.13801 3.14125 0.00024 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0.00004 0.00010 0.00003 -0.00001 -0.00002 0.00008 0.00004 0.00004 -0.00002 -0.00001 -0.00009 -0.00005 -0.00001 0.00000 0.00004 0.00009 0.00002 0.00010 0.00003 0.00010 0.00004 0.00003 0.00039 0.00021 -0.00058 -0.00045 0.00029 0.00004 0.00111 0.00034 0.00046 0.00004 -0.00003 -0.00001 -0.00070 0.00002 -0.00026 0.00054 0.00006 -0.00013 0.00022 0.00016 -0.00029 0.00007 -0.00004 0.00040 0.00008 -0.00006 -0.00041 0.00004 0.00018 -0.00005 -0.00001 -0.00035 0.00010 0.00019 0.00003 -0.00009 0.00005 -0.00001 0.00006 -0.00004 -0.00004 0.00003 0.00000 -0.00026 0.00005 0.00021 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00017 0.00015 0.00001 -0.00015 0.00013 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00013 -0.00005 -0.00009 0.00013 0.00002 -0.00015 0.00002 -0.00002 0.00000 0.00011 0.00006 -0.00016 -0.00024 0.00200 -0.00060 0.00165 -0.00079 0.00145 -0.00131 -0.00128 -0.00101 -0.00098 -0.00138 -0.00134 -0.00135 -0.00165 -0.00147 -0.00349 -0.00379 -0.00361 -0.00132 -0.00170 -0.00151 0.00134 0.00096 0.00115 0.00008 0.00008 -0.00016 -0.00015 0.00196 0.00196 0.00212 0.00272 0.00272 0.00288 0.00183 0.00183 0.00199 -0.00155 -0.00051 -0.00052 0.00052 -0.00100 -0.00044 -0.00076 -0.00019 -0.00086 -0.00029 0.00000 0.00002 0.00000 -0.00012 -0.00009 -0.00011 -0.00007 -0.00005 -0.00006 0.00032 0.00071 -0.00023 0.00016 -0.00037 0.00022 0.00019 0.00079 0.00001 0.00043 -0.00003 0.00039 -0.00005 0.00007 0.00000 0.00012 0.00012 -0.00006 -0.00026 -0.00045 -0.00006 -0.00001 -0.00065 -0.00060 0.00005 0.00011 -0.00037 -0.00030 0.00001 0.00000 -0.00011 -0.00012 0.00001 -0.00006 0.00020 0.00012 -0.00005 0.00003 -0.00010 -0.00002 -0.00004 -0.00005 -0.00011 -0.00011 0.00001 0.00002 0.00002 0.00002 3.08306 3.09575 3.67812 3.57166 2.85708 2.86263 2.43696 2.43782 2.79932 2.85461 2.81498 2.88300 2.82809 2.07813 2.09871 2.09472 2.07192 2.07161 2.90238 2.91838 2.10338 2.68065 2.68336 2.08514 2.08807 2.08261 2.65737 2.65398 2.67168 2.07547 2.66856 2.07237 2.66576 2.07493 2.66488 2.06812 2.67011 2.07063 2.67419 2.07065 2.67060 2.06513 2.66812 2.06499 2.07058 2.08018 1.84082 1.88540 2.02781 1.85252 1.74364 1.91483 2.04620 2.02159 2.16962 2.05691 2.05666 2.04491 1.96316 2.15816 1.98057 2.06244 1.95081 1.90538 1.93967 1.88490 1.90857 1.87201 1.97995 2.00222 2.06557 2.09298 2.04016 2.03087 1.95122 1.76080 1.97459 1.86157 1.86089 2.07720 2.13108 2.07481 1.90270 1.92990 1.95198 1.89059 1.88240 1.90468 2.06283 2.04648 2.17276 2.11078 2.08683 2.08554 2.09751 2.09196 2.09371 2.04896 2.11557 2.11833 2.05690 2.09759 2.12868 2.09144 2.09406 2.09769 2.10458 2.08574 2.09286 2.07512 2.11867 2.08939 2.06871 2.12524 2.08923 2.08723 2.09798 2.09797 2.07090 2.06838 2.14391 0.20395 2.55710 -2.14217 0.21099 2.15833 -1.77170 0.91890 -2.17414 -3.11446 0.07568 -1.00048 2.18965 -2.10901 -0.02487 2.03651 1.80881 -2.39023 -0.32885 -1.46012 0.84547 2.81757 0.84572 -3.13187 -1.15977 0.00329 -3.13775 -3.14002 0.00213 1.00415 -1.09204 -3.12370 -0.23668 -2.33287 1.91865 -2.94473 1.24227 -0.78939 0.04191 -2.65668 2.73115 0.03256 -1.99679 1.15964 1.99161 -1.13514 -0.04881 3.10763 2.91160 0.83495 -1.29157 -1.03807 -3.11472 1.04195 1.00274 -1.07390 3.08276 -3.12203 0.01106 0.00521 3.13829 3.12643 -0.01664 -0.00034 3.13978 -3.09630 0.07236 -0.00707 -3.12160 3.09494 -0.04076 0.00526 -3.13044 -0.00658 3.13816 -3.13967 0.00508 -0.00315 3.13922 3.13992 -0.00090 0.00420 -3.13651 3.11868 -0.02202 -0.00062 -3.13905 3.13497 -0.00346 0.00302 -3.13807 3.14145 0.00037 0.00181 -3.14029 -3.14056 0.00052 -3.14097 0.00004 -0.00025 3.14076 3.13911 -0.00189 -0.00557 3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000035 0.009663 0.002309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.230594e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 5 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 3 4 7 15 9 11 8 8 10 12 25 10 11 26 27 28 29 30 13 14 31 16 17 32 33 34 18 19 20 35 21 36 22 37 23 38 24 39 24 40 25 41 25 42 43 1.6315 1.6384 1.9465 1.8895 1.5116 1.515 1.2897 1.2901 1.4814 1.5108 1.4897 1.5256 1.4965 1.0997 1.1106 1.1085 1.0964 1.0962 1.5359 1.5443 1.1131 1.4186 1.4199 1.1034 1.1049 1.1021 1.4062 1.4044 1.4138 1.0983 1.4121 1.0967 1.4107 1.0981 1.4102 1.0944 1.413 1.0957 1.4151 1.0957 1.4132 1.0928 1.4119 1.0927 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 7 1 1 10 5 5 6 2 2 10 10 11 7 7 7 9 9 27 2 2 9 9 29 7 7 7 13 13 14 12 12 16 12 12 12 32 32 33 1 1 18 13 13 20 13 13 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 8 8 22 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 7 15 7 15 15 10 12 12 6 25 25 10 26 11 26 26 9 27 28 27 28 28 29 30 29 30 30 13 14 31 14 31 31 16 17 17 32 33 34 33 34 34 18 19 19 20 35 35 21 36 36 22 37 37 23 38 38 24 39 39 24 40 40 25 41 41 25 42 42 21 43 43 22 23 23 119.1632 105.4594 108.0585 116.211 106.1248 99.9006 109.6477 117.2192 115.8021 124.3074 117.8539 117.8386 117.205 112.4798 123.6683 113.447 118.1657 111.7807 109.158 111.126 108.0132 109.3489 107.2604 113.4199 114.7141 118.3521 119.9423 116.8901 116.3499 111.7992 100.8874 113.1554 106.6542 106.6103 119.0128 122.1074 118.8749 109.0178 110.5719 111.8424 108.3249 107.8521 109.1301 118.2063 117.2518 124.4778 120.9404 119.5657 119.492 120.1794 119.859 119.9614 117.4063 121.2051 121.3705 117.8602 120.1758 121.9632 119.8301 119.9809 120.1887 120.5855 119.5015 119.913 118.8877 121.3939 119.7183 118.5208 121.7664 119.7125 119.5886 120.2067 120.2047 118.6478 118.506 122.8462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 3 4 4 15 15 3 3 4 4 7 7 1 1 1 12 12 12 1 1 1 10 10 10 5 5 6 6 2 2 2 11 11 11 26 26 26 10 10 26 26 7 7 14 14 31 31 7 7 7 13 13 13 31 31 31 12 12 17 17 12 12 16 16 1 1 19 19 1 1 18 18 13 13 35 35 13 13 36 36 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 15 15 15 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 25 25 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 10 12 10 12 10 12 18 19 18 19 18 19 9 27 28 9 27 28 13 14 31 13 14 31 22 23 22 23 7 27 28 7 27 28 7 27 28 29 30 29 30 16 17 16 17 16 17 32 33 34 32 33 34 32 33 34 20 35 20 35 21 36 21 36 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 25 41 25 41 25 42 25 42 21 43 21 43 20 43 20 43 8 23 8 23 8 22 8 11.6991 146.3964 -122.7029 11.9944 123.7085 -101.5942 52.7245 -124.496 -178.3875 4.3919 -57.2445 125.5349 -120.7599 -1.3303 116.7678 103.8372 -136.7332 -18.6351 -83.5834 48.5392 161.5216 48.3793 -179.498 -66.5157 0.1838 -179.7844 -179.9011 0.1307 57.4214 -62.6813 -179.0965 -13.7165 -133.8192 109.7657 -168.8252 71.0721 -45.343 2.49 -152.1873 156.513 1.8356 -114.3504 66.4676 114.1544 -65.0276 -2.747 178.071 166.8224 47.8381 -74.0016 -59.4705 -178.4547 59.7055 57.4568 -61.5275 176.6328 -178.8975 0.5928 0.3113 179.8015 179.1526 -0.9658 -0.0305 179.8511 -177.4057 4.1209 -0.4034 -178.8767 177.3298 -2.3392 0.3013 -179.3677 -0.384 179.8071 -179.8746 0.3165 -0.177 179.8642 179.9414 -0.0173 0.2376 -179.7151 178.7082 -1.2445 -0.0359 -179.8542 179.6269 -0.1915 0.172 -179.7947 179.9805 0.0139 0.1062 -179.9272 -179.9353 0.0314 -179.9619 0.0049 -0.0083 179.9584 179.8573 -0.1095 -0.3205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 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5.754000 0.000000 2.914054 6.152335 4.126974 2.474609 5.793859 4.865291 4.277711 4.685426 6.421683 5.546405 6.442972 4.649718 5.558915 3.827697 2.171483 6.931129 5.385396 3.463801 1.094404 7.946967 6.637993 3.945853 2.195557 7.822666 3.435085 7.447781 5.513504 6.247373 5.722717 7.466607 5.478085 4.692276 3.537637 3.154868 7.344950 4.485387 4.355505 0.000000 7.056533 7.712973 7.669365 7.036020 12.747206 12.868683 5.723416 12.201671 6.281793 5.519230 6.864326 4.724905 3.454019 5.683768 8.476605 2.178862 3.926999 9.018218 9.202509 1.095710 3.439749 10.239967 10.404114 2.180380 10.848807 6.337769 6.191846 4.509614 6.776007 7.274864 4.627194 5.386395 6.609329 6.073044 2.501985 5.023650 8.645618 8.979895 0.000000 5.360243 8.067136 5.874204 4.534624 11.969740 11.568064 5.331192 11.127669 6.969915 5.519713 7.881328 4.757035 3.444175 5.259092 7.070408 3.910648 2.172243 8.110662 7.449610 3.437571 1.095729 9.392791 8.831122 2.179339 9.682388 7.340766 5.565219 4.905109 7.635131 8.756790 5.572361 5.427462 6.301015 4.804857 5.008912 2.499404 8.057701 6.836908 4.346783 0.000000 5.026746 4.180742 5.325512 6.232434 2.426212 3.973637 5.275246 2.693019 5.491313 5.884046 4.821771 6.301824 7.739979 6.169158 3.414660 8.714555 8.322815 2.188671 3.944440 10.049273 9.706591 1.092805 3.458502 10.497382 2.173111 6.352562 5.946274 6.958645 4.490027 5.352848 6.357876 7.036579 5.261402 6.442619 8.555996 7.835030 2.551629 5.038395 10.838723 10.272812 0.000000 5.015112 7.109611 6.006013 5.004954 3.969027 2.419979 6.087531 2.688619 7.806153 7.338795 7.425183 6.524833 7.711802 5.543698 3.419215 8.985404 7.784779 3.953005 2.192101 10.141869 9.092244 3.458593 1.092727 10.191907 2.171804 8.867447 7.372449 8.199331 6.640596 8.280319 7.074930 6.256742 4.815616 5.175855 9.184626 6.971979 5.050810 2.564848 11.110834 9.361182 4.340185 0.000000 7.018053 8.734500 7.507262 6.554803 13.415384 13.244085 6.315421 12.699384 7.375554 6.203948 8.231779 5.476927 3.941661 6.247285 8.689945 3.440755 3.447473 9.513448 9.248158 2.180555 2.182438 10.813466 10.582893 1.095688 11.269767 7.503764 6.519299 5.258603 8.104282 8.875257 5.872484 6.110447 7.316087 6.189091 4.344644 4.350219 9.272079 8.783333 2.515202 2.512730 11.569933 11.191916 0.000000 0.3988299 0.1078819 0.0978706 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= 275 277 278 280 280 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 15244 LenP2D= 46975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.92D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 272 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1539.61306339162 -1539.77177671196 -0.158713320348 -1533.14564768936 6.626129022602 -1540.04802623947 -6.902378550110 -1540.29710152202 -0.249075282545 -1540.35821384117 -0.061112319154 -1540.37550327150 -0.017289430331 -1540.37716983843 -0.001666566931 -1540.37746681004 -0.000296971603 -1540.37769562390 -0.000228813863 -1540.37778469477 -0.000089070873 -1540.37782569903 -0.000041004261 -1540.37783764071 -0.000011941673 -1540.37784037763 -0.000002736919 -1540.37777702757 0.000063350055 -1540.37778305255 -0.000006024982 -1540.37778276854 0.000000284012 -1540.37778310782 -0.000000339278 -1540.37778314658 -0.000000038759 -1540.37778315220 -0.000000005623 -1540.37778315301 -0.000000000808 -1540.37778315289 0.000000000115 -1540.37778315298 -0.000000000090 -1540.37778315 23 1.536381832589e+03 -8.519301904502e+03 2.988761162343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91135811e+00 1.38837099e+00 -3.57073146e-03 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 16 8 8 8 8 8 7 7 6 6 6 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 1 1 1 1 1 -0.030337121 0.111559484 -0.018003827 -0.028422061 -0.013415292 0.017671210 -0.015242440 -0.084947268 0.165108533 0.071553426 -0.088361415 -0.133657733 -0.051677606 0.051994904 0.062454775 -0.025579277 -0.029833164 -0.087721154 0.025202251 0.041339604 0.022209713 0.065551942 -0.018823127 0.021235789 0.016739980 0.001836706 0.000215803 0.000140904 -0.007088126 0.006797302 0.005792372 0.010951330 -0.007985529 -0.003736351 0.005154717 -0.003483517 -0.007722702 0.011236650 0.001584812 0.001974339 -0.001717166 -0.013801278 -0.046077992 0.012078263 -0.020175134 -0.000619407 0.003652041 0.001494523 -0.007061648 -0.012789107 -0.007042200 -0.000524048 0.004643085 0.019728225 0.008608100 -0.008758787 -0.011773532 0.008904645 0.005860581 0.003519250 0.000618132 -0.008560742 -0.002816343 -0.004578166 0.005383754 0.007864744 -0.006158552 -0.001493632 -0.008569889 0.010570347 -0.002254566 0.001619647 0.004437537 -0.002377545 -0.001194273 0.001622245 0.002773704 -0.000716043 0.002718717 0.006743800 -0.009580662 -0.004988600 -0.000333247 -0.004327249 0.003068746 -0.003796987 -0.005516109 0.002307007 0.006822549 0.001724060 -0.000906318 -0.012772460 -0.000741552 0.002762308 0.004142873 -0.000317880 -0.006792026 0.003002968 0.000956679 -0.000180381 0.002621539 0.002050337 -0.002422196 0.005899181 0.001164739 0.001898125 0.002007898 0.002244888 -0.001277642 -0.001215197 -0.005956943 -0.000449344 0.001388847 0.002746772 0.003753720 0.003041349 0.001795374 0.001027309 -0.003894001 -0.001155758 0.000862359 -0.001144679 -0.001909048 -0.000196238 0.000889445 0.001704397 0.004835606 -0.001448765 0.000554078 0.165108533 0.029591888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1540.46627497365 -1540.46632035832 -0.000045384667 -1540.46623115522 0.000089203103 -1540.46632187649 -0.000090721271 -1540.46633032011 -0.000008443622 -1540.46632754450 0.000002775610 -1540.46632908080 -0.000001536300 -1540.46629437724 0.000034703564 -1540.46633032724 -0.000035950005 -1540.46633312375 -0.000002796506 -1540.46633315487 -0.000000031117 -1540.46633315530 -0.000000000438 -1540.46633315545 -0.000000000148 -1540.46633315554 -0.000000000088 -1540.46633315553 0.000000000009 -1540.46633316 15 1.534046201465e+03 -8.354779219355e+03 2.908508222871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310342 -18.815021 -18.814892 -18.791967 -18.784408 -18.783265 -14.225487 -14.057807 -9.997226 -9.987162 -9.978603 -9.971503 -9.965994 -9.960570 -9.960200 -9.958171 -9.954536 -9.951309 -9.928237 -9.920702 -9.919322 -9.917868 -9.915895 -9.910619 -9.904456 -7.901454 -5.921477 -5.919767 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6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74108 1.22730 0.97880 1.00411 1.14374 0.61499 1.79781 1.79588 1.79604 0.20967 0.20990 0.20823 0.70289 0.67695 0.69763 0.52499 0.47645 0.27677 1.13273 0.85898 0.97501 0.96917 0.96082 1.10642 1.24058 0.28688 0.35770 0.42704 1.13288 0.85886 0.98205 1.01940 1.22086 1.15381 0.88029 0.50130 0.45129 0.30514 1.13284 0.85891 0.97771 1.01662 1.17673 1.07757 1.01098 0.47423 0.42319 0.38904 1.13277 0.85881 0.99278 0.93071 1.17795 0.97290 1.13242 0.35853 0.29605 0.34303 1.13277 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0.80111 0.92840 -0.01845 0.10155 0.18737 1.17438 0.81404 0.75457 0.56284 0.90626 0.83191 0.87935 0.03879 0.20807 0.06207 1.17442 0.81415 0.75532 0.52411 0.92206 0.92208 0.75982 0.07791 0.03251 0.24051 1.17442 0.81411 0.75584 0.53586 0.91287 0.93739 0.75189 -0.01481 0.13804 0.23539 1.17439 0.81404 0.75733 0.56769 0.90881 0.82629 0.87618 0.12734 0.20209 0.10069 1.17438 0.81404 0.75651 0.56744 0.88939 0.80731 0.91563 0.09407 0.15345 0.17221 1.17443 0.81416 0.75602 0.53933 0.93569 0.90938 0.75501 0.12768 -0.00925 0.23434 1.17443 0.81399 0.77206 0.36224 0.78381 0.86868 0.91102 -0.02748 0.06381 -0.11631 0.51421 0.24800 0.49598 0.20469 0.50690 0.25287 0.51142 0.25516 0.51315 0.25735 0.51209 0.25317 0.50855 0.25371 0.50917 0.26500 0.50623 0.22880 0.51653 0.25513 0.50712 0.19185 0.49512 0.16122 0.50371 0.19320 0.51585 0.25490 0.51535 0.25237 0.50455 0.19520 0.50463 0.19790 0.51547 0.25236 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 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O O N N C C C 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 H H H H H 0.916750 -0.315322 -0.505887 -0.537831 -0.195958 -0.197770 -0.345613 0.026437 0.013822 -0.389542 -0.360469 -0.249648 0.509590 -0.729238 -0.025111 -0.446486 -0.400291 -0.200015 -0.232279 -0.222876 -0.241016 -0.354850 -0.344444 -0.236789 0.393745 0.237796 0.299335 0.240228 0.233414 0.229500 0.234736 0.237741 0.225829 0.264966 0.228338 0.301031 0.343666 0.303089 0.229247 0.232278 0.300252 0.297477 0.232166 0.00000 2.31169242e+00 1.56227334e+00 -3.89763813e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8757 3.9709 -0.0099 7.0917 -173.8902 -151.3727 -159.6861 10.3587 -2.2031 8.5952 -12.2405 10.2769 1.9636 10.3587 -2.2031 8.5952 340.4337 39.3909 59.8663 19.1123 -41.7549 115.6623 31.0953 6.6753 17.7257 -0.9425 -11758.0352 -1585.5371 -2091.6507 202.1404 -1233.5650 25.8879 -228.2183 -679.9005 -258.5461 -1961.6837 -2441.1923 -601.0786 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0.000007194 0.000058793 -0.000011638 0.000020539 0.000024425 0.000009646 0.000002242 0.000014498 0.000010438 -0.000006962 -0.000013394 0.000013551 -0.000007378 -0.000012042 0.000050709 0.000025152 -0.000022245 -0.000002692 -0.000002768 0.000026231 0.000020575 -0.000029823 0.000024480 0.000033382 0.000025006 -0.000007267 -0.000027770 0.000024965 0.000015102 0.000013037 -0.000007799 -0.000030927 0.000017052 -0.000004288 0.000006362 -0.000022218 0.000004764 -0.000009685 0.000018890 0.000026478 0.000028569 0.000002123 -0.000023600 -0.000010936 -0.000009212 -0.000029283 -0.000008721 -0.000000808 -0.000005487 0.000014082 0.000014494 -0.000005706 0.000002668 -0.000014087 0.000006862 -0.000003759 0.000003834 0.000002645 -0.000009852 0.000003685 -0.000010432 0.000016442 -0.000003568 0.000004113 344.25729999999976 AuxInfo=1/0/N:14,24,20,21,16,17,22,23,18,19,10,11,12,13,25,9,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:43SOO1O1O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s7s9;s2s9;s7;s12;s12;s1;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s8s22s23;s9;s10;s10;s11;s11;s12;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000186419 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H18N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.25729999999976 0 1 AuxInfo=1/0/N:14,24,20,21,16,17,22,23,18,19,10,11,12,13,25,9,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:43SOO1O1O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s7s9;s2s9;s7;s12;s12;s1;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s8s22s23;s9;s10;s10;s11;s11;s12;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18184.inp" -scrdir="/scratch/" chk=000186419-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 000186419 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 32 16 16 16 16 16 14 14 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 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 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 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| 0.000192 0.000068 0.069016 0.016541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.651530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2371.7584427312 294 684 294 95 95 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 43 43 43 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 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 AuxInfo=1/0/N:14,24,20,21,16,17,22,23,18,19,10,11,12,13,25,9,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:43SOO1O1O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s7s9;s2s9;s7;s12;s12;s1;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s8s22s23;s9;s10;s10;s11;s11;s12;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.009921 0.000000 1.631481 3.864723 0.000000 1.638368 5.601349 2.819761 0.000000 6.820398 6.572807 7.315993 7.667096 0.000000 6.813926 7.782387 7.585371 7.176747 2.281033 0.000000 1.946460 3.059535 2.853661 3.047949 7.285115 7.609527 0.000000 6.118606 6.616561 6.777240 6.751108 1.289652 1.290107 6.779614 0.000000 3.914612 1.511629 3.860928 5.338225 7.830718 8.802121 2.489800 7.723394 0.000000 2.814674 2.592475 2.900651 4.044818 8.121488 8.720160 1.481419 7.775201 1.525562 0.000000 4.452794 1.515010 4.753180 5.859052 7.033075 8.137234 2.924578 7.037144 1.496544 2.664278 0.000000 2.959928 4.277302 4.151611 3.376277 8.081262 8.172944 1.510762 7.484299 3.477923 2.534820 3.659289 0.000000 3.723052 5.332899 4.677578 3.737839 9.551761 9.538611 2.588626 8.904196 4.227933 3.047073 4.756052 1.535852 0.000000 3.257837 5.199363 4.788077 3.217230 7.553779 7.294152 2.529865 6.800084 4.734401 3.886829 4.600328 1.544337 2.570833 0.000000 1.889451 4.054728 2.853576 2.823786 4.965453 4.965692 2.936568 4.230316 4.556328 3.995382 4.544021 3.879436 5.075160 3.648569 0.000000 5.039018 5.895558 5.843043 5.152704 10.584527 10.701921 3.624131 10.024415 4.596598 3.709332 5.080391 2.546478 1.418568 3.607231 6.336351 0.000000 3.687819 6.162228 4.532354 3.211857 10.062243 9.831682 3.278311 9.296007 5.131289 3.719022 5.856949 2.587138 1.419934 3.227727 5.281719 2.444161 0.000000 2.838859 3.225955 3.312993 4.119110 4.181705 4.813714 3.314528 3.788597 4.144428 4.068773 3.899965 4.451600 5.780480 4.445646 1.406220 6.882652 6.219084 0.000000 2.823588 5.415329 3.922961 3.007153 4.807435 4.177344 4.029808 3.783045 5.897497 5.248571 5.782240 4.626788 5.754710 3.938537 1.404436 7.075353 5.802858 2.487142 0.000000 6.050864 7.101330 6.712120 5.956374 11.932174 11.972081 4.851829 11.332067 5.721035 4.768944 6.363088 3.858114 2.464400 4.808679 7.517986 1.413751 2.831302 8.146772 8.208784 0.000000 4.974656 7.317125 5.600110 4.380162 11.467650 11.198091 4.591395 10.689594 6.151020 4.767451 6.992221 3.877909 2.454850 4.526311 6.647796 2.814928 1.412123 7.588785 7.136832 2.444058 0.000000 4.147440 4.172898 4.630289 5.228458 2.771516 3.652369 4.614547 2.496920 5.294354 5.409421 4.766766 5.596553 7.007364 5.345501 2.406994 8.083052 7.484808 1.410666 2.852159 9.390630 8.876032 0.000000 4.139652 6.025856 5.085046 4.410703 3.649605 2.767723 5.153882 2.493970 6.754115 6.344500 6.397956 5.739473 6.988529 4.936540 2.410863 8.249569 7.145597 2.860843 1.410222 9.446260 8.495488 2.480867 0.000000 6.025787 7.737529 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1.094404 7.946967 6.637993 3.945853 2.195556 7.822666 3.435085 7.447781 5.513505 6.247372 5.722716 7.466607 5.478085 4.692276 3.537637 3.154867 7.344949 4.485386 4.355505 0.000000 7.056534 7.712974 7.669365 7.036021 12.747206 12.868683 5.723416 12.201671 6.281793 5.519231 6.864326 4.724906 3.454019 5.683769 8.476606 2.178862 3.926999 9.018218 9.202509 1.095710 3.439749 10.239967 10.404114 2.180380 10.848808 6.337769 6.191846 4.509615 6.776007 7.274864 4.627194 5.386395 6.609329 6.073045 2.501986 5.023651 8.645619 8.979895 0.000000 5.360242 8.067136 5.874203 4.534623 11.969740 11.568064 5.331191 11.127668 6.969915 5.519713 7.881327 4.757035 3.444175 5.259092 7.070408 3.910647 2.172243 8.110662 7.449609 3.437571 1.095729 9.392790 8.831122 2.179339 9.682388 7.340766 5.565219 4.905109 7.635131 8.756790 5.572361 5.427462 6.301015 4.804856 5.008912 2.499404 8.057701 6.836908 4.346783 0.000000 5.026746 4.180742 5.325512 6.232434 2.426212 3.973637 5.275246 2.693018 5.491313 5.884045 4.821771 6.301824 7.739979 6.169158 3.414660 8.714555 8.322815 2.188671 3.944439 10.049273 9.706592 1.092805 3.458502 10.497382 2.173111 6.352562 5.946274 6.958644 4.490027 5.352848 6.357876 7.036579 5.261402 6.442619 8.555995 7.835030 2.551628 5.038394 10.838723 10.272811 0.000000 5.015113 7.109612 6.006013 5.004955 3.969027 2.419978 6.087532 2.688619 7.806154 7.338796 7.425183 6.524834 7.711803 5.543698 3.419216 8.985404 7.784780 3.953005 2.192101 10.141869 9.092245 3.458593 1.092727 10.191908 2.171804 8.867448 7.372450 8.199331 6.640596 8.280320 7.074930 6.256742 4.815616 5.175856 9.184625 6.971979 5.050810 2.564848 11.110835 9.361182 4.340185 0.000000 7.018052 8.734501 7.507261 6.554803 13.415384 13.244084 6.315421 12.699384 7.375554 6.203949 8.231778 5.476927 3.941661 6.247285 8.689945 3.440755 3.447473 9.513448 9.248158 2.180555 2.182437 10.813466 10.582893 1.095688 11.269767 7.503764 6.519299 5.258604 8.104282 8.875258 5.872484 6.110447 7.316087 6.189091 4.344645 4.350220 9.272079 8.783333 2.515202 2.512730 11.569933 11.191916 0.000000 C17H18N2O5S 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 0 0 0 0 0 0 0 0 0 0 0 0 344.25729999999976 AuxInfo=1/0/N:14,24,20,21,16,17,22,23,18,19,10,11,12,13,25,9,15,7,8,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:43SOO1O1O1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s5s6;s2;s7s9;s2s9;s7;s12;s12;s1;s13;s13;s15;s15;s16;s17;s18;s19;s20s21;s8s22s23;s9;s10;s10;s11;s11;s12;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3988299 0.1078819 0.0978706 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= 18145 NPrTT= 92384 LenC2= 15244 LenP2D= 46975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.92D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 272 272 273 275 276 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1539.63767967845 -1539.68248308853 -0.044803410081 -1525.49359449671 14.188888591816 -1539.69239338524 -14.198798888530 -1539.12707395162 0.565319433626 -1540.43020455511 -1.303130603490 -1540.35123898725 0.078965567853 -1540.44643149689 -0.095192509634 -1540.46585109266 -0.019419595769 -1540.46619898494 -0.000347892284 -1540.46639558843 -0.000196603483 -1540.46655976265 -0.000164174229 -1540.46657611622 -0.000016353569 -1540.46658850092 -0.000012384699 -1540.46659370723 -0.000005206306 -1540.46635557848 0.000238128745 -1540.46636087938 -0.000005300893 -1540.46635545896 0.000005420417 -1540.46636182170 -0.000006362739 -1540.46636236092 -0.000000539223 -1540.46636237708 -0.000000016161 -1540.46636238254 -0.000000005461 -1540.46636238287 -0.000000000329 -1540.46636238310 -0.000000000223 -1540.46636238308 0.000000000018 -1540.46636238315 -0.000000000071 -1540.46636238 26 1.534046090667e+03 -8.354779319797e+03 2.908508424016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 402653184 MDV= 402474599 LenX= 402474599 LenY= 402387722 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 131 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 6.61D+02 1.31D+01. AX will form 131 AO Fock derivatives at one time. 130 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 9.74D+02 8.47D+00. 129 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 2.12D+00 1.42D-01. 129 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 2.31D-03 4.24D-03. 107 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.45D-07 5.33D-05. 15 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.41D-11 7.04D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 7.03D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 644 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.670 1.495 226.973 17.063 -13.375 167.074 563.457 -3.732 584.283 38.077 -38.731 374.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8854.400S Mon Oct 9 14:33:11 2017 -88.31034 -18.81502 -18.81489 -18.79198 -18.78439 -18.78327 -14.22549 -14.05780 -9.99722 -9.98715 -9.97860 -9.97151 -9.96600 -9.96056 -9.96019 -9.95816 -9.95452 -9.95131 -9.92825 -9.92071 -9.91933 -9.91788 -9.91590 -9.91064 -9.90445 -7.90145 -5.92147 -5.91976 -5.91827 -1.12462 -0.98798 -0.97892 -0.96960 -0.89591 -0.86064 -0.84214 -0.78834 -0.76999 -0.73091 -0.73011 -0.69857 -0.68572 -0.67780 -0.65978 -0.62728 -0.61884 -0.60265 -0.58461 -0.55834 -0.55507 -0.55075 -0.52833 -0.51264 -0.49317 -0.48308 -0.47834 -0.47353 -0.47125 -0.46040 -0.44971 -0.44177 -0.43947 -0.43539 -0.42641 -0.41893 -0.41380 -0.40558 -0.39853 -0.39584 -0.38918 -0.38257 -0.37597 -0.37200 -0.36062 -0.35496 -0.34848 -0.34301 -0.34081 -0.33142 -0.31627 -0.31016 -0.29261 -0.28627 -0.28465 -0.27748 -0.27303 -0.27060 -0.26478 -0.25668 -0.25437 -0.25199 -0.24131 -0.23831 -0.23368 -0.22150 -0.15511 -0.12075 -0.08531 -0.08308 -0.05547 -0.05068 -0.03572 -0.02393 -0.00877 0.00611 0.02732 0.04344 0.05229 0.06332 0.07530 0.08173 0.09198 0.09441 0.09833 0.10122 0.11190 0.11636 0.12143 0.12556 0.12744 0.13081 0.13603 0.13995 0.14585 0.15001 0.15436 0.15957 0.16214 0.16981 0.17414 0.17962 0.18337 0.18973 0.19948 0.20383 0.20579 0.21390 0.21515 0.22840 0.23349 0.23882 0.25289 0.25899 0.26604 0.27234 0.27896 0.28494 0.28860 0.29234 0.29685 0.30082 0.30869 0.30971 0.32155 0.32426 0.32639 0.32758 0.33300 0.33730 0.34585 0.34669 0.35516 0.35627 0.35978 0.36551 0.37001 0.37756 0.38095 0.38556 0.38935 0.39521 0.39810 0.39942 0.40714 0.41687 0.42430 0.43311 0.43402 0.44521 0.45495 0.46005 0.46516 0.47892 0.49093 0.50573 0.50729 0.51977 0.52663 0.52990 0.53567 0.55356 0.56669 0.57695 0.58275 0.58636 0.59012 0.60715 0.60796 0.62107 0.63257 0.63698 0.64126 0.66022 0.66673 0.67845 0.68757 0.69409 0.70367 0.71014 0.71726 0.72435 0.73900 0.76191 0.78009 0.79169 0.79804 0.81792 0.82374 0.83942 0.84319 0.86231 0.86811 0.88132 0.88838 0.90170 0.90447 0.91474 0.92155 0.92636 0.95211 0.96643 0.98446 0.99118 1.00438 1.01832 1.02623 1.04460 1.06614 1.08317 1.09238 1.10919 1.12249 1.13442 1.16169 1.17106 1.18320 1.18556 1.19597 1.20780 1.23387 1.25508 1.27550 1.31456 1.32379 1.36861 1.38265 1.39077 1.39724 1.45908 1.49310 1.52688 1.53460 1.61747 1.64102 1.73468 5.08284 5.12561 5.17476 7.41254 22.23117 22.31033 22.38566 22.49496 22.52072 22.53367 22.54573 22.54942 22.58106 22.59400 22.62059 22.64212 22.66153 22.67750 22.68150 22.73923 22.77347 31.32784 31.46330 41.42263 41.43412 41.44124 41.46548 41.54145 191.65592 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 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O O N N C C C 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 H H H H H 0.916925 -0.315310 -0.505967 -0.537809 -0.195953 -0.197768 -0.345623 0.026415 0.013731 -0.389568 -0.360454 -0.249782 0.509335 -0.729053 -0.024914 -0.446454 -0.400275 -0.200089 -0.232412 -0.222807 -0.241005 -0.354748 -0.344439 -0.236793 0.393629 0.237817 0.299340 0.240219 0.233422 0.229522 0.234761 0.237717 0.225782 0.264979 0.228350 0.301084 0.343673 0.303098 0.229219 0.232295 0.300260 0.297469 0.232179 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 19 20 21 22 23 24 25 S O O O O O N N C C C C C C C C C C C C C C C C C 0.916925 -0.315310 -0.505967 -0.537809 -0.195953 -0.197768 -0.345623 0.026415 0.251548 0.149991 0.102490 -0.015020 0.509335 -0.000574 -0.024914 -0.218103 -0.099191 0.143584 0.070686 0.006412 -0.008710 -0.054487 -0.046970 -0.004614 0.393629 0.00000 2.28575134e+00 7.15531371e-01 -1.43200976e+00 3.45670154e+02 1.49537580e+00 2.26973382e+02 1.70626626e+01 -1.33745622e+01 1.67074352e+02 -8.9538 -4.7287 0.0005 0.0011 0.0013 9.4144 22.3515 34.7638 39.2559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1917 34.6443 39.2092 46.1503 54.4820 65.2558 73.2110 80.1860 96.0143 107.5925 122.2663 135.5372 166.9759 189.6565 194.5147 215.3663 229.3981 235.5527 256.2955 262.5746 276.7796 311.4316 318.5653 348.6032 350.9831 383.0502 406.7120 409.7722 411.3128 442.2138 477.0260 492.3015 505.5164 512.9077 550.9352 586.9528 611.7250 615.0478 636.4320 664.4920 681.1355 696.0344 714.0272 731.4068 733.2004 776.2533 777.8015 780.2881 796.3510 812.6670 864.8936 866.9438 885.1697 889.6411 915.1019 937.4716 973.4324 987.8354 988.9105 990.7952 994.8451 999.6777 1000.1145 1015.2998 1015.6747 1029.1007 1041.9023 1044.5567 1061.0562 1081.2312 1085.4137 1095.6576 1105.7885 1110.6322 1125.8560 1132.6139 1174.4514 1180.1180 1200.4804 1209.5233 1217.8298 1237.9373 1268.8397 1284.9013 1293.8158 1311.3390 1344.4134 1347.4814 1369.5465 1383.9335 1390.9006 1392.5918 1396.0279 1420.3308 1443.1428 1449.5369 1456.9619 1459.1601 1469.5946 1483.1492 1489.2728 1578.7480 1591.2942 1602.9474 1611.5227 2935.4752 2949.1053 2995.7687 3008.5457 3071.5675 3088.9270 3091.3650 3102.6568 3106.7825 3109.7720 3122.9222 3133.6916 3146.4637 3162.7052 3164.1018 3182.9092 3186.5299 3189.1841 7.7402 6.3875 6.2369 4.3751 6.1410 4.7080 5.7745 5.2302 6.8941 4.2134 6.1272 6.1362 7.8859 4.4558 8.0430 3.1765 8.0917 5.2813 1.8774 2.2137 5.1189 4.6272 4.2445 6.8638 3.1559 9.1368 3.1023 3.3543 3.2050 3.8026 4.2403 5.2588 6.7383 6.9241 3.1676 4.1639 7.0765 6.1891 4.0777 5.3157 8.8534 5.0001 1.8110 3.0659 4.2882 4.0128 2.1488 7.8492 13.1506 2.9065 1.2598 1.2513 1.6697 2.3750 11.0234 1.3922 1.8763 3.4804 1.4085 4.7101 1.7570 1.5158 1.5082 1.3595 1.3187 2.0594 1.4974 2.3451 2.4129 1.7143 3.9375 1.9736 1.4615 1.3178 1.4260 2.3157 1.0591 1.3017 1.1642 2.0590 7.0998 1.4614 1.1642 1.6406 1.2766 1.2199 1.8438 1.2416 6.7105 5.3227 1.5067 4.0690 1.2455 6.3976 2.0451 1.0893 1.9356 1.3401 1.0626 1.7218 1.1780 5.9378 5.8645 8.1806 5.7859 1.0824 1.0604 1.0363 1.0988 1.0523 1.0904 1.0992 1.0967 1.0886 1.0996 1.0887 1.0902 1.0952 1.0905 1.1012 1.1193 1.0936 1.0957 0.0022 0.0045 0.0056 0.0055 0.0107 0.0118 0.0182 0.0198 0.0374 0.0287 0.0540 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