Gaussian 09 GINC-KIMIK2079 CBGUSER 000265005 EM64L-G09RevD.01 5-Mar-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 297.1605609999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,15,14,16,9,11,10,12,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.4/rA:44P4OOO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s7;s8;s9;s10;s11;s12;s2;s3;s13s15;s14s16;s17;s18;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16196.inp" -scrdir="/scratch/" chk=000265005.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 000265005 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 31 16 16 16 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 1 1 1 1 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 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 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 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 3 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 2 3 4 5 17 18 6 24 7 8 23 9 11 10 12 13 25 14 26 15 27 16 28 19 29 20 30 19 31 20 32 21 33 34 22 35 36 37 38 39 40 41 42 43 44 1.6468 1.6502 1.4823 1.7389 1.4528 1.4532 1.4948 1.0381 1.5241 1.5226 1.1359 1.4019 1.4019 1.4043 1.402 1.3979 1.0939 1.3966 1.0904 1.3972 1.0895 1.3983 1.0912 1.3983 1.0887 1.3988 1.0887 1.399 1.0885 1.3975 1.0886 1.517 1.1102 1.1057 1.5184 1.1082 1.1096 1.0882 1.0878 1.1031 1.1005 1.095 1.0997 1.0986 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 2 2 2 3 3 4 1 1 1 1 6 5 5 5 7 7 8 6 6 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 19 10 10 20 11 11 19 12 12 20 2 2 2 21 21 33 3 3 3 22 22 35 13 13 15 14 14 16 17 17 17 39 39 40 18 18 18 42 42 43 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 5 4 5 5 17 18 6 24 24 7 8 23 8 23 23 9 11 11 10 12 12 13 25 25 14 26 26 15 27 27 16 28 28 19 29 29 20 30 30 19 31 31 20 32 32 21 33 34 33 34 34 22 35 36 35 36 36 15 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 97.5316 119.7624 100.9311 114.7561 105.612 115.666 117.2968 115.8205 113.3238 116.8654 111.8671 110.4239 110.3358 108.0231 112.9391 109.2396 105.6559 119.2612 120.9002 119.7949 119.581 121.02 119.3134 119.9788 120.171 119.8408 120.2765 120.1522 119.5712 120.0468 119.9338 120.0178 120.2236 120.1817 119.5933 120.165 119.7646 120.0704 120.2259 119.7923 119.9818 120.1112 119.888 120.0007 120.2833 119.7314 119.9849 111.281 100.6267 109.9725 111.9913 113.0739 109.1956 110.8718 110.4768 100.8349 112.7478 111.8573 109.4322 119.9006 120.0813 120.018 119.6667 120.1326 120.2002 112.53 111.1731 111.4169 106.288 107.3944 107.7565 110.9169 112.8102 111.2641 106.6663 107.669 107.2427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 24 24 24 5 5 8 8 23 23 5 5 7 7 23 23 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 3 3 3 5 5 5 5 5 5 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 17 17 17 18 18 18 6 24 6 24 6 24 21 33 34 22 35 36 7 8 23 7 8 23 9 11 9 11 9 11 10 12 10 12 10 12 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 15 37 15 37 16 38 16 38 13 37 13 37 14 38 14 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -82.28 41.9275 170.1413 166.7437 38.9828 -89.6322 -104.7402 27.5654 154.1566 -73.5378 26.0832 158.3888 -72.5566 168.6297 53.5343 80.0521 -45.6895 -161.3505 70.0876 -164.3527 -49.3137 -64.6047 60.955 175.994 -103.1157 74.4752 132.8096 -49.5995 15.5467 -166.8625 -159.0045 24.3815 -34.8815 148.5045 84.473 -92.141 178.1917 -0.6909 0.5738 -178.3088 -178.1055 2.3378 -0.5274 179.9159 -177.6992 2.3489 -1.027 179.0211 177.8206 -1.7502 1.1977 -178.3731 -0.2357 179.7841 178.6506 -1.3296 0.2364 -179.8333 -179.8115 0.1188 0.1422 -179.9504 179.6985 -0.394 -0.5804 179.6428 178.9929 -0.7839 -0.1507 179.963 179.8294 -0.0569 0.3911 -179.844 -179.539 0.2258 0.1976 -179.916 -179.7097 0.1766 -0.2198 -179.9845 179.5564 -0.2082 73.5568 -45.5407 -165.755 -174.6823 66.2202 -53.9941 -50.8015 -169.899 69.8867 40.305 -79.2871 160.1336 164.7664 45.1743 -75.405 -71.393 169.0149 48.4356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 14502 LenP2D= 44945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.91D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00201 0.00282 0.00300 0.00374 0.00414 0.00454 0.00488 0.00839 0.01220 0.01457 0.01648 0.01985 0.02044 0.02062 0.02095 0.02104 0.02107 0.02111 0.02112 0.02115 0.02115 0.02119 0.02128 0.02135 0.02160 0.02177 0.02273 0.02511 0.04739 0.05071 0.05090 0.05186 0.05425 0.05523 0.05616 0.05696 0.05771 0.06549 0.07150 0.09012 0.10880 0.11425 0.12072 0.12091 0.12678 0.13007 0.13703 0.14065 0.14507 0.14885 0.15671 0.15895 0.15976 0.15990 0.15994 0.16003 0.16006 0.16013 0.16020 0.16042 0.16075 0.16167 0.16197 0.16663 0.17944 0.19340 0.20060 0.20592 0.21249 0.21545 0.21980 0.22017 0.22049 0.22154 0.22889 0.23525 0.24343 0.24800 0.25368 0.27366 0.29339 0.30234 0.30993 0.31377 0.31656 0.32163 0.32587 0.32659 0.32921 0.32982 0.33411 0.33421 0.33640 0.33749 0.33996 0.34020 0.34288 0.34413 0.34487 0.34813 0.34957 0.34964 0.34980 0.34989 0.35007 0.35024 0.35074 0.35834 0.36567 0.40001 0.41547 0.41671 0.41772 0.42349 0.42778 0.44314 0.44609 0.45595 0.45801 0.45934 0.46069 0.46135 0.46967 0.49100 0.56542 RFO step: Lambda=-3.91171072D-08. 1 2 3 0.00190884 0.00000211 0.00000000 0.00000057 0.00000006 0.00000006 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 A77 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 3.25797 3.30343 3.01965 3.23335 2.81757 2.82197 2.79893 1.93230 2.90919 2.90800 2.09681 2.67982 2.67770 2.68356 2.67228 2.66769 2.07375 2.66627 2.07278 2.67090 2.07170 2.67397 2.06969 2.67433 2.07075 2.67541 2.07108 2.67158 2.07109 2.66922 2.07145 2.89580 2.08358 2.08968 2.89219 2.09043 2.08536 2.07094 2.07086 2.08682 2.08506 2.09071 2.08542 2.08645 2.09101 1.72509 2.13513 1.69222 1.95146 1.94181 1.98975 2.08888 2.06651 2.14216 2.04699 2.05972 1.90695 1.96882 1.84138 1.98976 1.86555 1.88227 2.07692 2.12627 2.07834 2.08220 2.12759 2.07272 2.10398 2.08071 2.09843 2.10696 2.08606 2.09015 2.10203 2.08907 2.09201 2.10544 2.07615 2.10153 2.09614 2.09207 2.09497 2.09771 2.09043 2.09504 2.09776 2.09128 2.09414 2.09972 2.08854 2.09491 1.95176 1.79623 1.89786 1.94975 1.95453 1.90664 1.94603 1.90266 1.80513 1.94287 1.94905 1.91299 2.08809 2.09742 2.09768 2.08375 2.09895 2.10048 1.94205 1.93196 1.91547 1.88733 1.89262 1.89319 1.93610 1.94256 1.91610 1.89143 1.89172 1.88442 -0.92071 1.22462 -2.89064 2.55494 0.28278 -1.96422 -2.53618 0.32111 1.96096 -1.46494 -0.26544 2.59185 -1.29586 2.89210 0.87144 1.53258 -0.61941 -2.65379 2.02409 -2.02668 0.02396 -0.83123 1.40118 -2.83137 -1.46400 1.61513 2.59855 -0.60551 0.52048 -2.68358 -3.10750 0.07407 -0.91926 2.26231 1.14930 -1.95232 3.08400 -0.04457 0.00313 -3.12544 -3.07523 0.07962 0.00385 -3.12449 -3.10743 0.04009 -0.00456 -3.14022 3.11438 -0.01420 0.01255 -3.11602 -0.00691 3.13546 3.12152 -0.01929 -0.00547 3.13833 3.13018 -0.00921 -0.00707 3.13939 3.12124 -0.01547 -0.01060 3.13614 3.11779 -0.01866 0.00368 -3.14066 -3.13869 0.00016 0.00753 -3.13701 -3.13627 0.00238 0.00327 -3.13557 3.13998 0.00114 0.00043 -3.13822 3.13686 -0.00179 1.11995 -0.97922 -3.06839 3.12273 1.02356 -1.06561 -1.01527 -3.11444 1.07958 0.96218 -1.14531 3.05253 3.09111 0.98362 -1.10173 -1.04765 3.12804 1.04270 -0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00008 0.00007 -0.00008 -0.00032 -0.00039 -0.00033 -0.00040 -0.00035 -0.00042 -0.00013 -0.00008 0.00001 0.00006 0.00008 0.00013 -0.00007 -0.00001 -0.00012 -0.00003 -0.00005 0.00004 0.00013 -0.00006 0.00006 -0.00013 0.00009 0.00003 0.00003 -0.00003 -0.00003 0.00005 -0.00012 -0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00005 0.00020 0.00014 -0.00012 -0.00002 -0.00006 0.00005 0.00010 -0.00002 0.00002 -0.00010 0.00006 -0.00004 0.00007 -0.00003 -0.00009 0.00003 -0.00003 0.00009 -0.00048 -0.00057 -0.00053 -0.00059 -0.00069 -0.00065 -0.00039 -0.00049 -0.00045 0.00068 0.00062 0.00067 0.00090 0.00085 0.00090 0.00079 0.00074 0.00078 3.25784 3.30355 3.01961 3.23349 2.81773 2.82193 2.79900 1.93234 2.90922 2.90799 2.09681 2.67978 2.67771 2.68354 2.67227 2.66768 2.07374 2.66628 2.07277 2.67090 2.07169 2.67393 2.06967 2.67431 2.07074 2.67538 2.07108 2.67157 2.07108 2.66922 2.07144 2.89578 2.08355 2.08964 2.89216 2.09046 2.08533 2.07094 2.07085 2.08680 2.08506 2.09071 2.08542 2.08640 2.09103 1.72479 2.13513 1.69242 1.95156 1.94204 1.98954 2.08902 2.06630 2.14225 2.04667 2.05953 1.90691 1.96890 1.84137 1.98974 1.86553 1.88229 2.07692 2.12629 2.07831 2.08223 2.12756 2.07272 2.10399 2.08070 2.09841 2.10694 2.08607 2.09016 2.10206 2.08907 2.09199 2.10545 2.07608 2.10158 2.09615 2.09207 2.09496 2.09771 2.09042 2.09505 2.09775 2.09128 2.09415 2.09971 2.08855 2.09492 1.95185 1.79611 1.89777 1.94970 1.95449 1.90684 1.94629 1.90269 1.80495 1.94288 1.94895 1.91295 2.08808 2.09742 2.09769 2.08375 2.09896 2.10047 1.94207 1.93203 1.91535 1.88737 1.89263 1.89319 1.93621 1.94247 1.91600 1.89146 1.89171 1.88448 -0.92002 1.22520 -2.89017 2.55728 0.28526 -1.96173 -2.53417 0.32135 1.96316 -1.46451 -0.26341 2.59211 -1.29650 2.89154 0.87075 1.53054 -0.62165 -2.65591 2.02213 -2.02865 0.02204 -0.83140 1.40101 -2.83149 -1.46389 1.61510 2.59861 -0.60559 0.52054 -2.68366 -3.10782 0.07368 -0.91959 2.26191 1.14895 -1.95274 3.08387 -0.04465 0.00314 -3.12538 -3.07515 0.07975 0.00379 -3.12450 -3.10755 0.04005 -0.00461 -3.14018 3.11451 -0.01426 0.01261 -3.11615 -0.00683 3.13548 3.12155 -0.01932 -0.00549 3.13838 3.13007 -0.00924 -0.00704 3.13942 3.12122 -0.01550 -0.01059 3.13609 3.11798 -0.01852 0.00356 -3.14067 -3.13875 0.00020 0.00762 -3.13703 -3.13626 0.00227 0.00333 -3.13562 3.14005 0.00110 0.00034 -3.13819 3.13683 -0.00170 1.11948 -0.97979 -3.06892 3.12213 1.02287 -1.06626 -1.01566 -3.11493 1.07913 0.96285 -1.14469 3.05320 3.09201 0.98447 -1.10083 -1.04687 3.12878 1.04348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.005679 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.183703e-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 3 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 2 3 4 5 17 18 6 24 7 8 23 9 11 10 12 13 25 14 26 15 27 16 28 19 29 20 30 19 31 20 32 21 33 34 22 35 36 37 38 39 40 41 42 43 44 1.724 1.7481 1.5979 1.711 1.491 1.4933 1.4811 1.0225 1.5395 1.5388 1.1096 1.4181 1.417 1.4201 1.4141 1.4117 1.0974 1.4109 1.0969 1.4134 1.0963 1.415 1.0952 1.4152 1.0958 1.4158 1.096 1.4137 1.096 1.4125 1.0962 1.5324 1.1026 1.1058 1.5305 1.1062 1.1035 1.0959 1.0959 1.1043 1.1034 1.1064 1.1036 1.1041 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 2 2 2 3 3 4 1 1 1 1 6 5 5 5 7 7 8 6 6 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 19 10 10 20 11 11 19 12 12 20 2 2 2 21 21 33 3 3 3 22 22 35 13 13 15 14 14 16 17 17 17 39 39 40 18 18 18 42 42 43 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 5 4 5 5 17 18 6 24 24 7 8 23 8 23 23 9 11 11 10 12 12 13 25 25 14 26 26 15 27 27 16 28 28 19 29 29 20 30 30 19 31 31 20 32 32 21 33 34 33 34 34 22 35 36 35 36 36 15 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 98.8401 122.3342 96.957 111.8102 111.2573 114.0043 119.684 118.4022 122.7369 117.2838 118.0132 109.2601 112.8053 105.5032 114.0049 106.8882 107.8462 118.9988 121.8262 119.08 119.3014 121.9017 118.7582 120.5492 119.2156 120.231 120.7197 119.5225 119.757 120.4377 119.6947 119.8632 120.6327 118.9544 120.4086 120.1002 119.8668 120.033 120.19 119.7728 120.0371 120.1926 119.8216 119.9852 120.305 119.6646 120.0297 111.8279 102.9161 108.7392 111.7124 111.9864 109.2422 111.499 109.0144 103.4262 111.3182 111.6723 109.6063 119.6386 120.1733 120.1879 119.3899 120.2611 120.3488 111.2715 110.6934 109.7484 108.1363 108.4389 108.472 110.9304 111.3005 109.7842 108.3709 108.3877 107.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 24 24 24 5 5 8 8 23 23 5 5 7 7 23 23 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 3 3 3 5 5 5 5 5 5 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 17 17 17 18 18 18 6 24 6 24 6 24 21 33 34 22 35 36 7 8 23 7 8 23 9 11 9 11 9 11 10 12 10 12 10 12 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 15 37 15 37 16 38 16 38 13 37 13 37 14 38 14 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -52.7529 70.1658 -165.6212 146.3871 16.2022 -112.5415 -145.3122 18.398 112.355 -83.9348 -15.2084 148.5018 -74.2472 165.7053 49.9301 87.8104 -35.4896 -152.051 115.972 -116.12 1.3728 -47.6261 80.2819 -162.2254 -83.8809 92.5401 148.8861 -34.6929 29.8212 -153.7578 -178.0469 4.2438 -52.6697 129.6209 65.8499 -111.8595 176.7 -2.5537 0.1794 -179.0743 -176.1975 4.5619 0.2207 -179.02 -178.0428 2.2968 -0.2611 -179.9214 178.4406 -0.8137 0.7192 -178.535 -0.3962 179.6484 178.8499 -1.1055 -0.3132 179.813 179.3464 -0.5275 -0.4052 179.8741 178.8341 -0.8865 -0.6075 179.6875 178.6359 -1.0691 0.211 -179.9464 -179.8337 0.0089 0.4312 -179.7374 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.1605609999998 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0.81388 0.75497 0.37834 0.83784 0.88401 0.88293 0.02929 -0.07117 -0.20628 1.17437 0.81385 0.75303 0.40828 0.91434 0.89956 0.78534 -0.18229 -0.12686 0.19732 1.17436 0.81400 0.75362 0.55390 0.85515 0.88276 0.89237 0.15245 0.10045 0.24331 1.17434 0.81398 0.75121 0.54719 0.91386 0.94120 0.77995 0.13384 0.09644 0.23136 1.17433 0.81396 0.75082 0.54284 0.84588 0.90485 0.88577 0.14024 0.16712 0.16007 1.17435 0.81397 0.75031 0.55499 0.93798 0.91757 0.77751 0.24274 0.01088 0.24399 1.17438 0.81410 0.75438 0.52074 0.84295 0.89889 0.88278 0.10079 0.17487 0.08644 1.17438 0.81410 0.75510 0.51695 0.92830 0.92112 0.77380 0.16242 -0.03152 0.22940 1.17438 0.81411 0.75498 0.52166 0.85079 0.88184 0.89152 0.17110 0.02262 0.16059 1.17438 0.81409 0.75489 0.51457 0.91572 0.93339 0.77288 0.02322 0.09318 0.23001 1.17441 0.81422 0.75071 0.58786 0.94124 0.68562 0.95932 0.13855 0.04016 0.15872 1.17440 0.81423 0.74828 0.59861 0.84469 0.88329 0.86210 0.13856 0.07356 0.14465 1.17439 0.81414 0.75498 0.52741 0.85228 0.89268 0.87626 0.18305 0.12682 0.05034 1.17439 0.81413 0.75519 0.52446 0.90906 0.93782 0.77503 0.01696 0.13065 0.21552 1.17419 0.81437 0.72584 0.68448 0.91788 0.90951 0.91066 0.19375 0.17628 0.17579 1.17421 0.81438 0.72885 0.66535 0.93121 0.86475 0.93629 0.21181 0.10244 0.22749 0.49866 0.21431 0.48412 0.18304 0.51405 0.21050 0.51747 0.22020 0.51908 0.22798 0.51543 0.20725 0.51970 0.24565 0.51971 0.24955 0.51977 0.25088 0.51996 0.25096 0.51296 0.26704 0.51477 0.26600 0.51061 0.24968 0.51373 0.26680 0.51960 0.24792 0.51979 0.24775 0.50652 0.23212 0.50867 0.23774 0.51206 0.27580 0.50838 0.26101 0.51173 0.24656 0.51155 0.27099 -0.1717 0.2156 0.8318 0.8762 -126.7323 -124.5252 -141.0721 3.1780 -1.5230 -0.9062 4.0443 6.2513 -10.2955 3.1780 -1.5230 -0.9062 -101.2086 -28.1208 -54.1706 -50.4186 -0.6470 -26.8511 -59.6760 -15.1964 -5.6067 -1.1200 -4131.7541 -4510.8404 -679.7708 372.3953 -127.1582 268.1635 250.9920 -56.6884 262.2902 -1433.8161 -869.0791 -977.6321 27.1694 50.6590 139.7813 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 0 297.1605609999998 AuxInfo=1/0/N:21,22,17,18,19,20,13,15,14,16,9,11,10,12,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.4/rA:44P4OOO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s7;s8;s9;s10;s11;s12;s2;s3;s13s15;s14s16;s17;s18;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.724042 0.000000 1.748098 2.637134 0.000000 1.597931 2.910783 2.772159 0.000000 1.711017 2.571867 2.855215 2.775867 0.000000 2.803972 3.923013 3.955528 3.189288 1.481128 0.000000 3.808972 4.479156 5.230575 4.078755 2.463329 1.539479 0.000000 3.859877 5.071788 4.485800 4.338634 2.515683 1.538849 2.581775 0.000000 4.099809 4.615771 5.746316 3.970922 3.240022 2.549063 1.418097 3.826165 0.000000 5.114179 6.383914 5.786110 5.301930 3.829091 2.554146 3.095071 1.420080 4.211159 0.000000 4.921890 5.362132 6.197760 5.422747 3.354977 2.584285 1.416978 3.021021 2.443788 3.305383 0.000000 4.063528 5.178573 4.154711 4.872001 2.866555 2.582197 3.748946 1.414109 5.038049 2.438981 4.001601 0.000000 5.357663 5.582618 7.038112 5.247940 4.476157 3.855525 2.457412 4.996748 1.411678 5.209055 2.824409 6.206172 0.000000 6.232949 7.524383 6.622310 6.490169 4.975723 3.860136 4.444650 2.460574 5.600858 1.410932 4.416588 2.821317 6.526837 0.000000 6.008219 6.209772 7.409520 6.416923 4.557928 3.879278 2.456552 4.412291 2.822317 4.512297 1.413382 5.399197 2.445456 5.548147 0.000000 5.408264 6.535066 5.261196 6.149902 4.280936 3.880954 4.923021 2.457857 6.248424 2.818495 4.956867 1.415004 7.348280 2.441777 6.288048 0.000000 2.782324 1.490994 3.067853 3.649241 3.993964 5.339683 5.940070 6.441593 5.949836 7.766115 6.843783 6.426955 6.853697 8.866995 7.638371 7.723844 0.000000 2.787334 3.971325 1.493320 3.082037 3.918273 4.655068 6.063683 4.976472 6.530642 6.084136 7.130708 4.643838 7.895839 6.782119 8.398515 5.532851 4.201143 0.000000 6.196921 6.311185 7.780831 6.348653 5.021572 4.379958 2.842219 5.237570 2.449378 5.338525 2.450732 6.360549 1.415194 6.508806 1.413741 7.369363 7.647665 8.739013 0.000000 6.363458 7.595629 6.406113 6.862807 5.163679 4.386515 5.211554 2.848317 6.490552 2.450333 5.136662 2.452436 7.492654 1.415766 6.358729 1.412490 8.855006 6.548561 7.440204 0.000000 3.406556 2.504066 3.946707 3.603138 4.817250 5.946162 6.432544 7.205827 6.119315 8.416787 7.496363 7.407631 6.945827 9.608842 8.181439 8.742439 1.532392 4.733687 7.939385 9.760543 0.000000 3.542916 4.982740 2.499516 3.773658 4.104993 4.454693 5.979795 4.318635 6.655947 5.235101 6.941477 3.856316 8.061131 5.692734 8.299160 4.464469 5.508342 1.530481 8.795368 5.360907 6.121674 0.000000 2.728372 4.116103 3.923555 2.538102 2.074481 1.109584 2.143278 2.155411 2.622894 2.864227 3.417151 3.224582 4.019611 4.174843 4.579298 4.434458 5.402067 4.339931 4.822295 4.821595 5.761339 4.158196 0.000000 2.361595 2.551149 3.329127 3.636836 1.022527 2.159152 2.693608 2.989556 3.547581 4.301298 3.207391 3.138599 4.571283 5.369746 4.308611 4.491945 3.988811 4.589739 4.890611 5.453091 5.005788 4.837333 2.982416 0.000000 3.674999 4.329682 5.355054 3.182349 3.274246 2.728356 2.175866 4.128589 1.097381 4.587389 3.435855 5.306996 2.181062 5.995205 3.919590 6.565828 5.530903 5.999250 3.445169 6.862547 5.487142 6.242131 2.385577 3.802168 0.000000 5.413156 6.659071 6.332299 5.357016 4.190468 2.741600 2.859410 2.180559 3.708330 1.096866 3.145302 3.433473 4.580143 2.174871 4.142665 3.915339 8.058247 6.624766 4.767697 3.442243 8.547100 5.889157 2.841442 4.707661 4.096988 0.000000 5.185188 5.680439 6.206362 5.873604 3.495383 2.796036 2.179167 2.696185 3.438289 2.979083 1.096298 3.405133 3.920600 3.841715 2.177750 4.176240 7.161047 7.126568 3.442421 4.367843 7.985836 6.784134 3.773864 3.249500 4.341914 3.132246 0.000000 3.469409 4.413929 3.334554 4.553449 2.460695 2.779480 4.016286 2.167674 5.226429 3.428931 4.359891 1.095233 6.420381 3.916373 5.736048 2.184179 5.569701 4.025393 6.638434 3.446186 6.669400 3.492368 3.445576 2.604511 5.417933 4.334608 3.839629 0.000000 5.892257 6.032985 7.623657 5.574940 5.265485 4.723925 3.447887 5.948199 2.175837 6.138596 3.920190 7.177503 1.095793 7.470757 3.439705 8.347254 7.163962 8.429534 2.180789 8.481652 7.032091 8.702977 4.707353 5.413633 2.509950 5.434770 5.016358 7.356245 0.000000 7.194535 8.510493 7.644175 7.312521 5.953039 4.727734 5.120356 3.450152 6.157916 2.174298 5.013227 3.917255 6.957441 1.095967 5.973316 3.436953 9.866423 7.728290 6.880875 2.181492 10.539347 6.593311 4.939200 6.362072 6.570588 2.499561 4.502873 5.012259 7.853802 0.000000 6.918192 7.038324 8.225408 7.437804 5.388684 4.758639 3.447060 5.060652 3.918285 5.064524 2.177033 5.905269 3.439783 5.900380 1.095973 6.631880 8.457480 9.253024 2.179116 6.635272 9.092277 9.092225 5.542428 5.015820 5.015544 4.770928 2.504335 6.271157 4.347198 6.250846 0.000000 5.887646 6.903454 5.443866 6.768278 4.897279 4.757416 5.846986 3.446399 7.181148 3.914638 5.842890 2.176954 8.287484 3.437610 7.159574 1.096163 7.973269 5.686636 8.282114 2.178626 9.097324 4.611338 5.326305 5.005832 7.478082 5.011485 5.004421 2.511961 9.292366 4.346647 7.441864 0.000000 3.637639 2.042958 3.918602 4.638271 4.544466 5.939523 6.375670 7.024782 6.404207 8.371969 7.108713 6.955801 7.155408 9.460990 7.786923 8.235760 1.102584 5.156494 7.812938 9.406877 2.194092 6.411375 6.154977 4.296202 6.121021 8.679312 7.402672 6.054633 7.467792 10.474779 8.516560 8.432664 0.000000 2.934415 2.122557 2.552234 3.864332 4.253160 5.624252 6.459291 6.532198 6.628386 7.887551 7.368154 6.318432 7.652779 8.873328 8.297954 7.515912 1.105813 3.555574 8.430734 8.716660 2.199971 4.930212 5.662664 4.318408 6.192283 8.295559 7.558649 5.389120 8.032035 9.901861 9.099446 7.644260 1.800598 0.000000 2.837229 4.080396 2.128408 2.556106 4.193819 4.798069 6.109192 5.330289 6.349246 6.337676 7.315680 5.268861 7.697046 7.152713 8.511859 6.232426 4.227940 1.106210 8.683263 7.113986 4.393243 2.190221 4.256395 4.978231 5.658644 6.713430 7.462617 4.770978 8.106345 8.029293 9.444173 6.522174 5.285059 3.732826 0.000000 3.618611 4.473707 2.052569 4.023114 4.803119 5.669700 7.064592 5.937598 7.541325 7.074370 8.079733 5.437617 8.882947 7.686209 9.343494 6.218332 4.385058 1.103525 9.706191 7.312666 4.958094 2.192617 5.421683 5.344917 7.013679 7.672252 8.026694 4.714266 9.404512 8.647736 10.166931 6.200739 5.263196 3.517967 1.805744 0.000000 7.207011 7.196320 8.812724 7.331712 6.076365 5.475701 3.938113 6.304878 3.442901 6.332520 3.444268 7.412925 2.182380 7.442059 2.181228 8.379347 8.471857 9.796168 1.095896 8.398400 8.701895 9.885219 5.896100 5.888010 4.351656 5.713709 4.347784 7.691622 2.514453 7.732396 2.512541 9.282936 8.558529 9.313177 9.716192 10.752684 0.000000 7.393697 8.620662 7.308440 7.893442 6.229666 5.482309 6.274095 3.944166 7.551356 3.443985 6.110626 3.446847 8.511757 2.183799 7.267094 2.181785 9.845720 7.361208 8.391226 1.095851 10.782916 6.078993 5.893274 6.485089 7.935949 4.347596 5.285325 4.354188 9.503757 2.516611 7.444465 2.514759 10.386002 9.649951 7.967681 8.051016 9.310528 0.000000 3.112883 2.814359 3.640266 2.892177 4.691989 5.661279 6.279480 6.892052 5.938189 8.027758 7.474829 7.158782 6.885726 9.208492 8.245284 8.466754 2.189869 4.135917 7.989326 9.410945 1.104296 5.505025 5.288375 5.100385 5.166941 8.125245 7.976202 6.506580 6.957619 10.100390 9.218042 8.869511 3.113848 2.550666 3.590310 4.448409 8.807454 10.425715 0.000000 3.767321 2.742549 4.683615 3.853259 4.941309 5.958770 6.180544 7.342953 5.677785 8.486976 7.206382 7.708200 6.322557 9.757738 7.720729 9.092164 2.181876 5.556394 7.327677 10.034195 1.103367 6.845421 5.797392 5.066113 5.073167 8.500957 7.813903 7.048728 6.295457 10.644712 8.632999 9.537357 2.538534 3.113047 5.171200 5.910548 8.000523 11.090662 1.787579 0.000000 4.404368 3.453883 4.662565 4.586712 5.853075 7.022887 7.533017 8.240743 7.211412 9.472670 8.574070 8.359200 7.995503 10.634676 9.239524 9.660189 2.172083 5.328360 8.980907 10.725879 1.106355 6.800880 6.831269 5.998991 6.567367 9.629840 9.042242 7.564902 8.031275 11.579128 10.129464 9.942652 2.540920 2.551828 4.989101 5.347829 9.706663 11.726332 1.793418 1.793038 0.000000 3.953413 5.218004 2.732405 4.537075 4.226646 4.658413 6.184861 4.273844 7.045118 5.242548 6.961629 3.467602 8.422050 5.524626 8.352553 3.885869 5.785153 2.183328 9.004644 4.937459 6.628208 1.103556 4.611830 4.782576 6.782688 6.054716 6.641827 3.002626 9.159468 6.479183 9.045824 3.811759 6.561589 5.145416 3.108116 2.548967 10.095457 5.573260 6.158841 7.364396 7.290536 0.000000 3.302124 4.926658 2.820178 3.344612 3.584825 3.616921 5.131789 3.450339 5.810398 4.256944 6.124180 3.261671 7.218278 4.806076 7.474602 3.958904 5.694675 2.188400 7.952484 4.684622 6.238596 1.104103 3.226797 4.431520 5.423534 4.840637 6.014086 3.153481 7.874644 5.673378 8.289170 4.355411 6.608984 5.314557 2.528200 3.113014 9.043658 5.490101 5.587937 6.812831 7.046335 1.790225 0.000000 4.509557 5.958571 3.451115 4.481765 5.157611 5.382935 6.898508 5.170073 7.512636 5.907113 7.891930 4.738189 8.924284 6.232182 9.247189 5.145220 6.355743 2.170985 9.709826 5.890924 6.827817 1.106515 4.958638 5.927125 7.026067 6.523070 7.739016 4.492041 9.518840 7.032290 10.052114 5.238476 7.299568 5.714185 2.549318 2.531314 10.798166 6.489041 6.110824 7.596872 7.423955 1.792371 1.788077 0.000000 0.2896825 0.2074212 0.1345057 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= 265 265 266 266 266 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 14236 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.42D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 263 263 264 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1280.74968301112 -1280.77989721023 -0.030214199113 -1281.11516170905 -0.335264498819 -1279.72071850628 1.394443202766 -1281.20357235479 -1.482853848505 -1281.32816443635 -0.124592081561 -1281.32896662363 -0.000802187282 -1281.32941888249 -0.000452258859 -1281.32948265230 -0.000063769805 -1281.32948896786 -0.000006315568 -1281.32965825951 -0.000169291648 -1281.32966274013 -0.000004480613 -1281.32966019688 0.000002543247 -1281.32966418570 -0.000003988824 -1281.32966425527 -0.000000069572 -1281.32966425870 -0.000000003425 -1281.32966425893 -0.000000000227 -1281.32966425900 -0.000000000070 -1281.32966425894 0.000000000056 -1281.32966426 19 1.276887643605e+03 -7.107414350463e+03 2.497049845781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. -6.75607934e-02 8.48115817e-02 3.27239625e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 15 8 8 8 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 1 1 1 1 -0.019882259 0.058811694 0.086460359 -0.014691337 -0.006292419 0.020192378 0.022434812 -0.001362603 0.013748101 -0.006831464 -0.037301296 -0.112124264 -0.007803224 0.000780204 -0.004180187 0.002305988 0.004661048 -0.012593103 0.007315900 0.005320016 -0.009406119 0.004418546 -0.007416387 0.000603181 0.003218754 -0.001134307 -0.008184391 -0.005364563 -0.004399292 -0.002767789 -0.000554946 0.003430771 0.005220130 0.009178735 0.000413039 0.002971043 -0.001611369 -0.008125467 -0.005794258 -0.008795323 0.001704872 -0.003264363 -0.003725502 0.002433049 0.008875692 0.005173161 0.007281490 0.002230671 -0.000518052 -0.015546657 0.019851338 0.025713855 0.001512466 0.001928592 -0.006854161 -0.008230443 0.001466616 -0.003810394 0.009923382 0.000317088 -0.004532162 -0.005087664 -0.011193260 -0.001757800 0.009520606 -0.003104737 -0.002035535 -0.003060707 0.016781795 0.006919643 -0.003332017 -0.006548491 0.000929428 0.001385043 -0.000714382 -0.001389528 -0.002669286 -0.000386202 -0.000139473 0.004230359 0.002621207 0.001612512 -0.003062792 0.000702714 -0.000783319 -0.004033470 -0.002897706 -0.004666059 0.000877911 -0.001406572 -0.002968954 0.000293843 0.004162254 0.002950171 0.004020906 0.001339391 0.004008778 -0.005380863 -0.005150457 0.001182748 -0.001148180 -0.000404461 0.000161015 0.000909149 0.000752008 -0.000066699 0.003898785 -0.007137040 -0.003672106 -0.003756297 0.001129831 -0.002045649 0.005227569 0.000188080 0.002243807 0.001501099 0.000876935 -0.001632343 0.000792187 0.003601889 0.002229799 -0.006991163 0.003021274 0.001540906 -0.000649710 0.003626766 -0.003448844 -0.001480431 -0.002144300 0.006042507 0.001531963 -0.003267250 0.112124264 0.015221009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.36458821172 -1281.36460439147 -0.000016179741 -1281.36460428574 0.000000105724 -1281.36460447851 -0.000000192771 -1281.36460451160 -0.000000033085 -1281.36460451972 -0.000000008121 -1281.36460452047 -0.000000000754 -1281.36460452056 -0.000000000084 -1281.36460452058 -0.000000000027 -1281.36460452 9 1.275455178150e+03 -6.950180568967e+03 2.419402649906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. (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 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 -76.502821 -18.787654 -18.780852 -18.738867 -14.014090 -9.954373 -9.954243 -9.950752 -9.915522 -9.914460 -9.906408 -9.906112 -9.905918 -9.905580 -9.905540 -9.905142 -9.904133 -9.903240 -9.902686 -9.901035 -9.888520 -9.887220 -6.471931 -4.688765 -4.687981 -4.687404 -0.962217 -0.919078 -0.875468 -0.835645 -0.776087 -0.771994 -0.709736 -0.687032 -0.680264 -0.674747 -0.672659 -0.670025 -0.619897 -0.585117 -0.563586 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5PZ 6PX 6PY 6PZ 5 N 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 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 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 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 44 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 1 P 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 N 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 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 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|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|44 H 1S|2S 0.74223 1.22735 0.95372 1.02725 1.04053 0.20232 1.82932 1.82874 1.83102 0.16562 0.16588 0.16457 0.55386 0.54423 0.57913 0.28031 0.33019 0.12483 1.13244 0.85936 0.94041 0.94920 1.12266 1.13363 1.14187 0.39753 0.40261 0.44714 1.13245 0.85937 0.93956 0.94794 1.06174 1.21178 1.11855 0.35158 0.47658 0.40409 1.13271 0.85907 0.96198 1.01630 1.20782 1.15934 0.94784 0.49737 0.49562 0.35410 1.15916 0.83124 0.79894 0.82821 0.98365 1.15688 0.96710 0.30915 0.50954 0.26656 1.17433 0.81391 0.72187 0.70570 0.83472 0.87537 0.89220 0.03771 0.06318 0.18314 1.17441 0.81394 0.75466 0.39817 0.86915 0.87622 0.83268 -0.14565 -0.06827 0.02107 1.17441 0.81387 0.75338 0.43326 0.85479 0.89091 0.83265 -0.02060 -0.13564 0.02505 1.17439 0.81403 0.75257 0.56909 0.90430 0.87297 0.83494 0.13717 0.12082 0.23299 1.17437 0.81402 0.75058 0.55380 0.85607 0.92464 0.83618 0.19572 0.03222 0.22574 1.17438 0.81402 0.75118 0.55731 0.88699 0.90003 0.82896 0.05744 0.19772 0.21141 1.17438 0.81401 0.75077 0.56859 0.85958 0.92140 0.83372 0.20641 0.03743 0.23548 1.17442 0.81414 0.75514 0.52770 0.88564 0.88971 0.82865 0.02407 0.17792 0.15329 1.17442 0.81414 0.75472 0.52990 0.85133 0.92015 0.83297 0.16832 0.02232 0.17098 1.17441 0.81414 0.75504 0.52743 0.89654 0.87424 0.83403 0.11889 0.05099 0.19071 1.17442 0.81413 0.75484 0.52518 0.85060 0.91958 0.83326 0.15846 0.02490 0.17521 1.17446 0.81422 0.75074 0.60244 0.77281 0.85576 0.93699 0.10701 0.08733 0.14509 1.17446 0.81424 0.75002 0.60391 0.85668 0.89336 0.81627 0.13684 0.08993 0.12311 1.17443 0.81416 0.75549 0.53719 0.90212 0.87560 0.82316 0.14888 0.08828 0.12357 1.17442 0.81417 0.75468 0.53862 0.84052 0.93687 0.82535 0.09558 0.14315 0.12372 1.17423 0.81442 0.72801 0.67495 0.92758 0.89157 0.89982 0.21535 0.15976 0.16833 1.17424 0.81439 0.72888 0.67447 0.92347 0.86877 0.92421 0.20780 0.11451 0.20563 0.50668 0.22608 0.48295 0.15636 0.51349 0.22791 0.51515 0.23825 0.51459 0.22876 0.51238 0.22331 0.51600 0.25665 0.51625 0.25748 0.51618 0.25798 0.51635 0.25756 0.51485 0.26024 0.51165 0.25687 0.51013 0.24907 0.51537 0.26793 0.51592 0.25526 0.51599 0.25625 0.50748 0.24371 0.50822 0.25805 0.50703 0.28397 0.50873 0.26686 0.50924 0.25179 0.50685 0.28260 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 44 P O O O 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 H H H H 1.408901 -0.526860 -0.503650 -0.632135 -0.810444 -0.302121 0.473615 0.377907 -0.413262 -0.363345 -0.379443 -0.401778 -0.230667 -0.239253 -0.236430 -0.230580 -0.246856 -0.258829 -0.242883 -0.247072 -0.654034 -0.636372 0.267241 0.360686 0.258601 0.246606 0.256653 0.264305 0.227351 0.226270 0.225849 0.226095 0.224910 0.231474 0.240798 0.216699 0.228811 0.227767 0.248814 0.233730 0.209005 0.224405 0.238968 0.210552 0.00000 2.97194648e-01 2.58064287e-01 5.18385428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7554 0.6559 1.3176 1.6544 -120.2509 -126.6852 -139.7473 -0.9018 2.1901 -3.4537 8.6436 2.2093 -10.8529 -0.9018 2.1901 -3.4537 -55.5454 -1.1615 -55.0127 -19.9341 -34.7377 -12.8861 -35.3655 0.7669 -11.5220 -14.0444 -5091.5032 -4341.7431 -774.3524 411.2689 -148.2668 279.6034 188.1477 -12.5053 186.0492 -1537.3759 -1034.2479 -922.2909 -8.7236 124.5702 113.8360 0 -1281.3646045 4.234E-9 1.293E-5 6.4262982,1.6425398,-8.068838,-0.6705,1.628278,-2.5677215 C01 [X(C17H22N1O3P1)] 0.2971946 0.2580643 0.5183854 @ -0.000038928 -0.000037780 -0.000021781 -0.000005900 0.000034870 -0.000020150 0.000050017 0.000004584 0.000027540 0.000002799 0.000001549 0.000034785 -0.000008096 0.000026270 -0.000048165 0.000007990 0.000002954 0.000030556 0.000021919 -0.000019568 -0.000015888 -0.000013325 0.000014383 -0.000013901 -0.000000820 0.000010079 0.000015078 0.000014067 -0.000001033 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0.000002954 -0.000005808 0.000003098 -0.000002946 -0.000001507 -0.000008855 -0.000000240 0.000001488 0.000011660 0.000005869 -0.000000975 0.000008248 0.000008824 0.000004137 0.000009704 0.000000314 0.000004708 -0.000000498 0.000008039 -0.000012357 0.000007462 0.000008458 -0.000002865 -0.000004803 297.1605609999998 AuxInfo=1/0/N:21,22,17,18,19,20,13,15,14,16,9,11,10,12,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.4/rA:44P4OOO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s7;s8;s9;s10;s11;s12;s2;s3;s13s15;s14s16;s17;s18;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000265005 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.1605609999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,13,15,14,16,9,11,10,12,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.4/rA:44P4OOO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s7;s8;s9;s10;s11;s12;s2;s3;s13s15;s14s16;s17;s18;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9148.inp" -scrdir="/scratch/" chk=000265005-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265005 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 31 16 16 16 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 1 1 1 1 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 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 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 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| 0.000334 0.000070 0.079577 0.026010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.570067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.9581500748 272 628 272 85 85 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 44 44 44 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 0 297.1605609999998 AuxInfo=1/0/N:21,22,17,18,19,20,13,15,14,16,9,11,10,12,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.4/rA:44P4OOO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s7;s8;s9;s10;s11;s12;s2;s3;s13s15;s14s16;s17;s18;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.724042 0.000000 1.748097 2.637133 0.000000 1.597931 2.910783 2.772158 0.000000 1.711017 2.571866 2.855216 2.775867 0.000000 2.803972 3.923013 3.955528 3.189288 1.481128 0.000000 3.808972 4.479156 5.230575 4.078755 2.463328 1.539478 0.000000 3.859877 5.071788 4.485800 4.338634 2.515684 1.538850 2.581775 0.000000 4.099809 4.615770 5.746316 3.970922 3.240021 2.549062 1.418098 3.826166 0.000000 5.114179 6.383914 5.786110 5.301930 3.829091 2.554147 3.095071 1.420080 4.211160 0.000000 4.921891 5.362133 6.197760 5.422747 3.354977 2.584284 1.416978 3.021022 2.443788 3.305383 0.000000 4.063527 5.178572 4.154711 4.872000 2.866555 2.582198 3.748946 1.414109 5.038049 2.438981 4.001602 0.000000 5.357664 5.582618 7.038112 5.247941 4.476157 3.855525 2.457413 4.996749 1.411679 5.209056 2.824409 6.206173 0.000000 6.232949 7.524383 6.622311 6.490169 4.975723 3.860136 4.444650 2.460573 5.600857 1.410931 4.416588 2.821318 6.526837 0.000000 6.008219 6.209772 7.409520 6.416922 4.557927 3.879277 2.456552 4.412292 2.822317 4.512297 1.413382 5.399197 2.445455 5.548147 0.000000 5.408264 6.535065 5.261196 6.149902 4.280937 3.880954 4.923020 2.457856 6.248423 2.818495 4.956866 1.415003 7.348280 2.441778 6.288047 0.000000 2.782324 1.490994 3.067853 3.649241 3.993963 5.339682 5.940070 6.441593 5.949836 7.766115 6.843783 6.426954 6.853697 8.866995 7.638371 7.723843 0.000000 2.787333 3.971325 1.493320 3.082036 3.918273 4.655068 6.063682 4.976471 6.530641 6.084135 7.130708 4.643838 7.895839 6.782118 8.398515 5.532851 4.201142 0.000000 6.196922 6.311186 7.780832 6.348654 5.021572 4.379958 2.842219 5.237571 2.449379 5.338525 2.450732 6.360549 1.415194 6.508806 1.413740 7.369362 7.647666 8.739013 0.000000 6.363458 7.595629 6.406114 6.862807 5.163679 4.386515 5.211554 2.848317 6.490552 2.450333 5.136662 2.452437 7.492654 1.415767 6.358729 1.412489 8.855005 6.548560 7.440204 0.000000 3.406557 2.504066 3.946707 3.603139 4.817249 5.946162 6.432544 7.205827 6.119315 8.416787 7.496363 7.407631 6.945827 9.608842 8.181439 8.742439 1.532392 4.733688 7.939385 9.760543 0.000000 3.542916 4.982740 2.499516 3.773658 4.104993 4.454693 5.979794 4.318634 6.655947 5.235100 6.941477 3.856315 8.061131 5.692734 8.299159 4.464469 5.508342 1.530481 8.795368 5.360906 6.121675 0.000000 2.728372 4.116103 3.923555 2.538101 2.074482 1.109585 2.143278 2.155411 2.622894 2.864228 3.417152 3.224583 4.019611 4.174843 4.579298 4.434458 5.402067 4.339930 4.822296 4.821596 5.761339 4.158196 0.000000 2.361596 2.551150 3.329127 3.636836 1.022527 2.159152 2.693608 2.989556 3.547581 4.301298 3.207391 3.138599 4.571284 5.369746 4.308611 4.491945 3.988811 4.589739 4.890611 5.453091 5.005788 4.837332 2.982417 0.000000 3.675000 4.329682 5.355054 3.182350 3.274246 2.728356 2.175866 4.128589 1.097380 4.587390 3.435855 5.306996 2.181062 5.995204 3.919589 6.565827 5.530903 5.999250 3.445169 6.862548 5.487142 6.242131 2.385576 3.802168 0.000000 5.413156 6.659071 6.332299 5.357015 4.190467 2.741600 2.859410 2.180558 3.708330 1.096865 3.145302 3.433473 4.580144 2.174870 4.142665 3.915338 8.058246 6.624765 4.767697 3.442243 8.547100 5.889156 2.841442 4.707660 4.096988 0.000000 5.185188 5.680439 6.206362 5.873603 3.495383 2.796035 2.179167 2.696185 3.438289 2.979083 1.096298 3.405133 3.920600 3.841715 2.177750 4.176239 7.161047 7.126568 3.442421 4.367843 7.985836 6.784133 3.773865 3.249500 4.341914 3.132246 0.000000 3.469408 4.413928 3.334554 4.553448 2.460695 2.779480 4.016285 2.167674 5.226428 3.428932 4.359891 1.095233 6.420381 3.916373 5.736047 2.184179 5.569700 4.025392 6.638434 3.446186 6.669399 3.492368 3.445576 2.604510 5.417933 4.334608 3.839629 0.000000 5.892258 6.032986 7.623657 5.574940 5.265485 4.723924 3.447887 5.948199 2.175838 6.138596 3.920189 7.177503 1.095792 7.470756 3.439705 8.347254 7.163963 8.429534 2.180789 8.481652 7.032091 8.702977 4.707352 5.413633 2.509951 5.434770 5.016357 7.356245 0.000000 7.194535 8.510492 7.644176 7.312520 5.953040 4.727735 5.120356 3.450151 6.157916 2.174298 5.013227 3.917256 6.957441 1.095966 5.973315 3.436953 9.866423 7.728289 6.880875 2.181492 10.539347 6.593310 4.939201 6.362072 6.570588 2.499561 4.502872 5.012259 7.853802 0.000000 6.918193 7.038324 8.225409 7.437804 5.388684 4.758639 3.447061 5.060653 3.918286 5.064525 2.177034 5.905270 3.439783 5.900380 1.095974 6.631880 8.457480 9.253025 2.179116 6.635273 9.092276 9.092225 5.542429 5.015821 5.015544 4.770929 2.504336 6.271158 4.347198 6.250846 0.000000 5.887646 6.903454 5.443867 6.768277 4.897280 4.757416 5.846986 3.446398 7.181147 3.914638 5.842890 2.176954 8.287484 3.437610 7.159574 1.096163 7.973269 5.686636 8.282114 2.178626 9.097324 4.611338 5.326306 5.005831 7.478082 5.011484 5.004421 2.511961 9.292366 4.346647 7.441864 0.000000 3.637639 2.042958 3.918601 4.638271 4.544465 5.939522 6.375669 7.024782 6.404207 8.371969 7.108713 6.955801 7.155408 9.460990 7.786923 8.235760 1.102584 5.156494 7.812939 9.406877 2.194092 6.411376 6.154977 4.296202 6.121022 8.679312 7.402672 6.054632 7.467792 10.474779 8.516560 8.432664 0.000000 2.934415 2.122557 2.552234 3.864333 4.253160 5.624252 6.459291 6.532198 6.628386 7.887551 7.368154 6.318431 7.652780 8.873328 8.297954 7.515912 1.105814 3.555575 8.430735 8.716660 2.199972 4.930213 5.662664 4.318409 6.192284 8.295559 7.558649 5.389120 8.032036 9.901861 9.099446 7.644260 1.800598 0.000000 2.837229 4.080396 2.128407 2.556106 4.193820 4.798069 6.109192 5.330290 6.349246 6.337677 7.315681 5.268861 7.697047 7.152713 8.511860 6.232426 4.227940 1.106210 8.683263 7.113987 4.393244 2.190222 4.256395 4.978232 5.658644 6.713430 7.462617 4.770978 8.106346 8.029293 9.444174 6.522174 5.285059 3.732826 0.000000 3.618611 4.473707 2.052569 4.023114 4.803120 5.669701 7.064592 5.937598 7.541325 7.074370 8.079733 5.437617 8.882948 7.686210 9.343494 6.218332 4.385058 1.103526 9.706191 7.312666 4.958095 2.192618 5.421683 5.344917 7.013679 7.672252 8.026694 4.714266 9.404513 8.647736 10.166932 6.200739 5.263196 3.517966 1.805744 0.000000 7.207011 7.196320 8.812724 7.331712 6.076365 5.475700 3.938113 6.304879 3.442901 6.332520 3.444268 7.412926 2.182379 7.442059 2.181228 8.379347 8.471857 9.796167 1.095896 8.398401 8.701894 9.885219 5.896100 5.888010 4.351656 5.713709 4.347784 7.691622 2.514452 7.732396 2.512541 9.282936 8.558529 9.313177 9.716192 10.752684 0.000000 7.393697 8.620662 7.308441 7.893442 6.229667 5.482310 6.274095 3.944167 7.551356 3.443985 6.110626 3.446848 8.511757 2.183800 7.267095 2.181786 9.845720 7.361209 8.391227 1.095851 10.782917 6.078993 5.893275 6.485089 7.935949 4.347596 5.285325 4.354189 9.503757 2.516610 7.444466 2.514760 10.386002 9.649952 7.967682 8.051017 9.310528 0.000000 3.112882 2.814359 3.640265 2.892177 4.691988 5.661279 6.279479 6.892052 5.938188 8.027758 7.474829 7.158781 6.885726 9.208492 8.245283 8.466753 2.189869 4.135917 7.989326 9.410945 1.104297 5.505025 5.288374 5.100385 5.166941 8.125245 7.976201 6.506579 6.957619 10.100390 9.218041 8.869510 3.113849 2.550666 3.590310 4.448409 8.807453 10.425716 0.000000 3.767321 2.742549 4.683615 3.853259 4.941308 5.958769 6.180544 7.342953 5.677784 8.486976 7.206382 7.708200 6.322557 9.757738 7.720728 9.092164 2.181877 5.556394 7.327677 10.034195 1.103366 6.845422 5.797392 5.066113 5.073167 8.500957 7.813903 7.048727 6.295457 10.644712 8.632999 9.537357 2.538534 3.113048 5.171200 5.910548 8.000523 11.090662 1.787579 0.000000 4.404369 3.453883 4.662565 4.586712 5.853074 7.022887 7.533017 8.240743 7.211411 9.472671 8.574070 8.359200 7.995503 10.634676 9.239524 9.660189 2.172083 5.328361 8.980907 10.725879 1.106355 6.800880 6.831269 5.998991 6.567367 9.629840 9.042241 7.564901 8.031275 11.579128 10.129464 9.942652 2.540920 2.551829 4.989102 5.347829 9.706662 11.726333 1.793419 1.793038 0.000000 3.953412 5.218004 2.732405 4.537075 4.226646 4.658413 6.184860 4.273843 7.045117 5.242547 6.961628 3.467601 8.422051 5.524626 8.352552 3.885869 5.785153 2.183329 9.004644 4.937458 6.628209 1.103557 4.611830 4.782576 6.782688 6.054715 6.641827 3.002625 9.159468 6.479183 9.045824 3.811759 6.561588 5.145416 3.108117 2.548968 10.095457 5.573260 6.158841 7.364396 7.290537 0.000000 3.302124 4.926658 2.820179 3.344612 3.584825 3.616921 5.131789 3.450339 5.810398 4.256944 6.124180 3.261672 7.218278 4.806077 7.474602 3.958905 5.694675 2.188399 7.952484 4.684623 6.238597 1.104102 3.226797 4.431520 5.423534 4.840636 6.014086 3.153481 7.874644 5.673378 8.289171 4.355411 6.608984 5.314558 2.528200 3.113014 9.043658 5.490101 5.587937 6.812831 7.046335 1.790225 0.000000 4.509557 5.958570 3.451115 4.481764 5.157612 5.382935 6.898508 5.170073 7.512636 5.907113 7.891930 4.738189 8.924284 6.232182 9.247189 5.145220 6.355743 2.170984 9.709827 5.890924 6.827817 1.106515 4.958639 5.927125 7.026067 6.523070 7.739016 4.492041 9.518840 7.032291 10.052115 5.238476 7.299567 5.714185 2.549317 2.531314 10.798167 6.489042 6.110824 7.596872 7.423955 1.792371 1.788077 0.000000 C17H22NO3P 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 0 297.1605609999998 AuxInfo=1/0/N:21,22,17,18,19,20,13,15,14,16,9,11,10,12,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,22.4/rA:44P4OOO1NCC3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s7;s8;s9;s10;s11;s12;s2;s3;s13s15;s14s16;s17;s18;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2896825 0.2074212 0.1345057 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= 16290 NPrTT= 81530 LenC2= 14236 LenP2D= 43606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.42D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1280.78484621495 -1280.62771603541 0.157130179539 -1280.95962208131 -0.331906045893 -1280.20019591912 0.759426162187 -1281.33521954952 -1.135023630399 -1281.35898260038 -0.023763050857 -1281.36415105306 -0.005168452683 -1281.36448040905 -0.000329355994 -1281.36454369180 -0.000063282745 -1281.36455383390 -0.000010142102 -1281.36443264328 0.000121190619 -1281.36443225375 0.000000389534 -1281.36443308297 -0.000000829225 -1281.36443347395 -0.000000390979 -1281.36443356128 -0.000000087329 -1281.36443356248 -0.000000001199 -1281.36443356260 -0.000000000123 -1281.36443356260 -0.000000000001 -1281.36443356 18 1.275456034593e+03 -6.950182072338e+03 2.419403454108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448800. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.84D+02 8.15D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 8.87D+01 2.27D+00. 132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.75D-01 6.38D-02. 132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 6.23D-05 7.16D-04. 89 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.54D-08 1.16D-05. 7 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.14D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 7.73D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 627 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.221 1.694 253.214 2.125 15.133 163.247 381.238 -2.754 423.686 7.604 54.435 347.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4798.100S Mon Mar 5 19:59:06 2018 -76.50280 -18.78763 -18.78084 -18.73883 -14.01407 -9.95437 -9.95424 -9.95074 -9.91553 -9.91445 -9.90641 -9.90612 -9.90591 -9.90556 -9.90554 -9.90513 -9.90414 -9.90323 -9.90269 -9.90102 -9.88852 -9.88722 -6.47192 -4.68875 -4.68797 -4.68739 -0.96221 -0.91907 -0.87546 -0.83564 -0.77608 -0.77198 -0.70973 -0.68703 -0.68026 -0.67475 -0.67266 -0.67003 -0.61990 -0.58511 -0.56359 -0.54884 -0.54570 -0.53817 -0.52038 -0.51917 -0.47797 -0.46616 -0.45905 -0.44868 -0.42844 -0.41465 -0.41240 -0.40912 -0.40702 -0.39472 -0.39305 -0.38598 -0.37627 -0.37321 -0.37186 -0.36851 -0.36360 -0.35269 -0.34272 -0.33873 -0.32843 -0.32600 -0.32072 -0.31711 -0.30968 -0.30394 -0.29719 -0.29607 -0.29197 -0.28657 -0.25349 -0.24981 -0.24359 -0.23346 -0.23089 -0.22761 -0.22354 -0.21562 -0.20869 -0.04791 -0.04425 -0.03712 -0.03143 -0.02942 0.01891 0.04177 0.05231 0.08292 0.08805 0.09158 0.09539 0.09926 0.10214 0.10676 0.10866 0.11390 0.12490 0.12873 0.13182 0.13404 0.13843 0.13896 0.14354 0.15240 0.15648 0.15896 0.16257 0.16704 0.16947 0.17993 0.18004 0.18482 0.18669 0.19546 0.19964 0.20387 0.20473 0.20799 0.21619 0.23116 0.23687 0.24814 0.25097 0.25525 0.25864 0.26359 0.27129 0.27763 0.28226 0.28621 0.28938 0.29297 0.29585 0.30565 0.30965 0.31391 0.32002 0.32511 0.32911 0.33577 0.34205 0.35100 0.35257 0.35537 0.36255 0.36752 0.36918 0.37071 0.37715 0.38076 0.40038 0.40269 0.40557 0.40863 0.41663 0.42342 0.43013 0.43466 0.44357 0.44714 0.45805 0.46630 0.47513 0.48483 0.48682 0.51245 0.51841 0.53160 0.54829 0.55338 0.55652 0.57155 0.57652 0.59149 0.60154 0.61919 0.62186 0.62827 0.63402 0.65057 0.66031 0.66606 0.66706 0.68097 0.70743 0.72457 0.73519 0.75067 0.75682 0.77801 0.78586 0.81419 0.82895 0.84460 0.86419 0.86771 0.87790 0.89512 0.90408 0.91204 0.91831 0.92104 0.92624 0.94222 0.94755 0.96243 0.99128 1.00747 1.00926 1.01899 1.03201 1.04691 1.05353 1.07014 1.07743 1.08457 1.08945 1.09793 1.10858 1.11710 1.12227 1.13679 1.14480 1.15873 1.18050 1.19352 1.20172 1.24820 1.25341 1.27624 1.30079 1.35037 1.36666 1.39291 1.47035 1.49671 1.50632 1.55057 1.63236 1.72693 4.68337 4.71832 4.79292 6.25301 22.28999 22.38450 22.47661 22.48832 22.54207 22.55650 22.56069 22.56735 22.61446 22.62611 22.64127 22.65234 22.68065 22.69159 22.71881 22.78059 22.78244 31.49530 41.44642 41.50234 41.54258 166.61227 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 44 P O O O 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 H H H H 1.409845 -0.526924 -0.503835 -0.632527 -0.810776 -0.301652 0.473479 0.377825 -0.413202 -0.363304 -0.379563 -0.401754 -0.230622 -0.239200 -0.236353 -0.230597 -0.246875 -0.258532 -0.242909 -0.247096 -0.654157 -0.636532 0.267069 0.360684 0.258549 0.246578 0.256669 0.264305 0.227329 0.226236 0.225821 0.226109 0.224928 0.231465 0.240691 0.216648 0.228829 0.227763 0.248827 0.233758 0.209021 0.224445 0.238972 0.210564 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 P O O O N C C C C C C C C C C C C C C C C C 1.409845 -0.526924 -0.503835 -0.632527 -0.450091 -0.034583 0.473479 0.377825 -0.154653 -0.116726 -0.122894 -0.137449 -0.003294 -0.012964 -0.010532 -0.004488 0.209517 0.198808 -0.014080 -0.019333 0.037449 0.037448 0.00000 1.38825796e-01 -3.26878731e-01 -5.45131630e-01 2.38221008e+02 1.69372852e+00 2.53213582e+02 2.12450345e+00 1.51328814e+01 1.63246860e+02 -23.6932 -13.0728 -7.5684 -1.7546 -0.0017 -0.0014 -0.0013 9.7946 17.7495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.2503 7.1458 17.4055 22.2130 36.9136 41.1848 54.7823 61.9130 71.9760 89.9350 120.8240 153.0314 158.5458 188.2658 214.1342 215.9571 226.7663 244.8610 258.6421 290.5872 303.3552 327.0463 353.0724 390.8196 402.4678 404.7692 406.1436 438.5938 462.0642 467.3102 487.6484 540.1970 591.4524 602.7216 615.8573 616.8455 651.1494 665.6595 705.9424 706.9705 744.8620 764.2081 793.9396 804.9577 828.1114 850.6381 853.8829 857.9983 863.4751 866.7369 886.1770 933.7260 937.3678 982.1718 984.7859 990.4461 991.3785 997.6184 998.6677 1014.8674 1019.4549 1026.4628 1027.5341 1036.2997 1071.7226 1083.0923 1091.0200 1093.4737 1096.9976 1140.8373 1145.6351 1171.1195 1172.7192 1182.9638 1189.6972 1191.0474 1212.2147 1255.0246 1264.2808 1275.0252 1289.2211 1316.4117 1336.1149 1346.9608 1355.4911 1378.5313 1384.6323 1389.6941 1395.2483 1404.5081 1434.3151 1442.3124 1458.8572 1461.6742 1464.2591 1468.7975 1476.7035 1479.8498 1482.5645 1484.0806 1589.9534 1594.7476 1611.1739 1613.4047 2982.2931 2986.3932 2986.9873 3006.4226 3013.4692 3071.5962 3077.2344 3082.1484 3086.5012 3104.4992 3107.7654 3118.4907 3118.7409 3122.9723 3124.9915 3135.1187 3138.2249 3146.2830 3148.4126 3162.1984 3162.8026 3553.1331 3.0540 4.9529 3.4030 3.6880 2.6763 4.0400 4.2509 4.0501 4.0781 4.2945 3.4676 3.5158 5.5040 3.1712 1.9684 4.1931 4.4368 1.5040 1.4619 5.1475 4.7084 2.7001 3.7166 3.6438 3.1446 4.4229 2.9138 3.5848 2.3541 4.1334 2.5607 3.3189 6.7460 5.6204 6.3662 6.3388 5.4165 6.7287 1.8839 2.0312 1.7319 1.8779 1.1236 1.1207 3.8636 3.8210 3.1471 1.3141 1.2719 3.1475 3.3609 1.4612 1.5720 1.4473 1.5757 4.8118 4.0752 1.3293 1.3114 3.0373 3.2934 2.5225 2.1704 9.8281 2.3512 1.6188 2.1726 2.1981 2.3783 1.5703 1.5423 1.0545 1.0573 1.5184 1.5133 1.2560 2.4737 1.3853 1.1218 1.1117 1.3469 1.3086 1.2709 1.2176 1.2054 6.3227 7.0914 1.2461 1.2234 1.3219 2.1208 2.1821 1.0668 1.0410 1.0526 1.0740 1.0789 2.1498 2.2364 1.0583 6.0807 6.1967 5.9625 6.0474 1.0828 1.0362 1.0362 1.0595 1.0608 1.1044 1.1028 1.0980 1.0986 1.1035 1.1039 1.0853 1.0868 1.0870 1.0873 1.0915 1.0922 1.0960 1.0951 1.1013 1.1014 1.0762 0.0009 0.0001 0.0006 0.0011 0.0021 0.0040 0.0075 0.0091 0.0124 0.0205 0.0298 0.0485 0.0815 0.0662 0.0532 0.1152 0.1344 0.0531 0.0576 0.2561 0.2553 0.1702 0.2730 0.3279 0.3001 0.4269 0.2832 0.4063 0.2961 0.5318 0.3588 0.5706 1.3904 1.2030 1.4226 1.4210 1.3531 1.7566 0.5532 0.5982 0.5661 0.6462 0.4173 0.4279 1.5610 1.6290 1.3519 0.5700 0.5587 1.3931 1.5550 0.7506 0.8138 0.8226 0.9004 2.7811 2.3598 0.7795 0.7706 1.8431 2.0167 1.5659 1.3502 6.2186 1.5912 1.1189 1.5237 1.5485 1.6863 1.2042 1.1927 0.8521 0.8567 1.2519 1.2620 1.0498 2.1417 1.2856 1.0564 1.0648 1.3189 1.3361 1.3368 1.3016 1.3049 7.0792 8.0104 1.4179 1.4032 1.5364 2.5706 2.6745 1.3377 1.3104 1.3297 1.3651 1.3862 2.7738 2.8961 1.3733 9.0568 9.2853 9.1193 9.2747 5.6742 5.4447 5.4471 5.6421 5.6757 6.1393 6.1525 6.1454 6.1660 6.2664 6.2820 6.2188 6.2279 6.2463 6.2562 6.3212 6.3378 6.3925 6.3957 6.4886 6.4916 8.0050 0.1539 0.3191 0.3072 0.5064 0.5679 0.6224 1.1493 0.6303 1.5427 2.0274 1.4471 10.8628 1.2760 10.2513 1.7932 0.9767 2.4046 1.0178 5.8993 3.2048 9.1690 1.5842 1.7388 33.3648 7.6793 13.1783 0.4858 7.0975 57.8550 25.1112 56.9474 27.3044 71.2077 12.4931 0.1173 1.1398 27.2871 168.4810 66.5393 31.4844 73.4101 31.1726 3.7528 4.1752 33.9857 2.2054 37.3374 9.1193 2.7574 123.5309 225.8244 11.2375 16.4256 0.5151 0.3832 1.3176 0.3902 2.0635 1.1341 130.3724 233.2901 21.1204 10.6440 93.9853 46.7843 5.3189 13.5537 27.0105 17.0103 4.6695 5.2164 0.3050 0.2007 14.2722 9.3962 2.2719 14.0074 12.7880 0.2131 0.2006 33.3983 6.6275 0.8607 12.1961 8.4578 3.0593 0.0864 17.8287 28.7075 38.7151 16.1842 12.4731 4.5512 12.0180 13.7437 2.4092 17.4766 15.1171 18.4067 13.5950 1.7212 0.1339 7.7654 4.5751 4.5054 17.3418 15.2107 36.8711 38.1098 2.1350 8.5778 50.0979 33.4383 33.7910 33.5759 5.3764 1.7166 0.4508 1.4895 10.9952 19.5566 33.2404 28.6829 33.6002 23.2344 33.7598 15 8 8 8 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 1 1 1 1 -0.01 0.01 0.01 -0.03 0.02 0.01 0.07 0.05 0.05 -0.06 0.04 0.01 -0.01 -0.07 -0.01 -0.01 -0.03 -0.01 0.02 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