Gaussian 09 GINC-KIMIK2028 CBGUSER 000209486 EM64L-G09RevD.01 12-Nov-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 288.28169999999983 0 1 AuxInfo=1/0/N:17,18,10,11,21,22,16,14,19,15,20,5,4,7,6,12,9,13,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3/rA:46SNNCCC3CC3C3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s3s6;s1s6;s8;s2;s2;s9;s1s12;s6;s9;s14s15;s10;s11;s12;s13;s19;s20s21;s4;s4;s5;s5;s7;s7;s3;s10;s10;s11;s11;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27561.inp" -scrdir="/scratch/" chk=000209486.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 000209486 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 32 14 14 12 12 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 2 2 0 0 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 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 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 R46 R47 R48 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 8 13 4 10 11 5 7 29 5 23 24 25 26 7 8 14 27 28 9 12 15 17 30 31 18 32 33 13 19 20 16 34 16 35 36 37 38 39 40 41 42 21 43 22 44 22 45 46 1.7612 1.7598 1.498 1.5004 1.5017 1.4955 1.4984 1.0274 1.5442 1.1094 1.1138 1.1133 1.1106 1.5073 1.3923 1.4063 1.1178 1.113 1.4167 1.4649 1.3973 1.5294 1.1137 1.1112 1.5297 1.113 1.1114 1.4156 1.3984 1.3879 1.3989 1.0926 1.399 1.0873 1.0897 1.0966 1.0986 1.0941 1.0989 1.0959 1.0943 1.3987 1.0879 1.4003 1.0882 1.4021 1.0893 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 A84 A85 8 4 4 10 5 5 7 2 2 2 5 5 23 3 3 3 4 4 25 7 7 8 3 3 3 6 6 27 1 1 6 8 8 12 2 2 2 17 17 30 2 2 2 18 18 32 9 9 13 1 1 12 6 6 16 9 9 16 14 14 15 10 10 10 37 37 38 11 11 11 40 40 41 12 12 21 13 13 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 13 10 11 11 7 29 29 5 23 24 23 24 24 4 25 26 25 26 26 8 14 14 6 27 28 27 28 28 6 9 9 12 15 15 17 30 31 30 31 31 18 32 33 32 33 33 13 19 19 12 20 20 16 34 34 16 35 35 15 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 22 45 45 21 46 46 92.8753 111.7855 111.0289 111.463 111.3645 109.739 109.172 107.5707 113.3908 110.2825 110.9308 108.6393 105.9599 108.1867 109.0804 113.5556 108.9968 110.6307 106.3012 122.38 120.1083 117.5076 109.5401 107.5542 112.9487 109.0284 111.6985 105.863 126.9683 110.9407 122.091 112.5957 119.4929 127.9113 109.981 108.053 112.8056 109.0282 110.2245 106.6102 109.931 108.3257 112.8268 108.9441 110.1471 106.5303 112.5185 128.4125 119.069 111.0698 126.5853 122.3449 121.0123 118.8664 120.1192 118.8746 120.5476 120.5777 121.0211 119.4163 119.5626 111.9816 110.764 111.13 106.7055 108.0066 108.0566 110.7625 112.0049 111.1078 106.7763 108.0139 107.9792 119.035 120.437 120.528 117.8241 121.4155 120.7603 120.977 119.5484 119.4746 120.75 119.5917 119.6583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 13 13 8 8 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 7 7 7 29 29 29 5 5 5 29 29 29 2 2 2 23 23 23 24 24 24 8 8 8 14 14 14 7 7 14 14 7 7 8 8 1 1 6 6 8 8 15 15 8 8 12 12 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 9 9 19 19 9 9 13 13 1 1 12 12 6 6 34 34 9 9 35 35 12 12 43 43 13 13 44 44 19 19 45 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 8 8 13 13 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 6 9 12 20 5 23 24 5 23 24 17 30 31 17 30 31 18 32 33 18 32 33 4 25 26 4 25 26 6 27 28 6 27 28 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 1 9 1 9 16 34 16 34 12 15 12 15 13 19 13 19 16 35 16 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 20 1 20 21 43 21 43 22 44 22 44 15 36 15 36 14 36 14 36 22 45 22 45 21 46 21 46 20 46 20 46 179.9673 0.0073 -0.0335 -179.9939 -146.1629 90.7957 -27.8403 88.6805 -34.3609 -152.9969 72.8167 -168.2763 -50.682 -162.2674 -43.3604 74.2339 -159.7308 -40.7917 76.893 74.9318 -166.1291 -48.4445 -174.4473 -56.0107 62.3358 64.5542 -177.0092 -58.6627 -171.2017 70.4304 -46.0103 -49.8721 -168.24 75.3193 178.5289 60.0391 -56.4999 -56.9323 -175.4221 68.0389 59.1522 -59.3376 -175.8766 127.8521 -114.7001 1.9424 -52.905 64.5427 -178.8148 -0.9128 179.0432 179.8258 -0.2183 -179.2052 1.3313 0.0738 -179.3897 0.0202 -179.8614 -179.9421 0.1763 -0.0461 179.9617 179.8233 -0.1689 0.0162 179.9922 -179.8453 0.1307 -66.7538 52.23 172.3564 174.9389 -66.0773 54.0491 58.2397 177.2235 -62.6501 50.4537 -68.6339 170.5107 -68.1052 172.8071 51.9517 175.385 56.2974 -64.558 0.0506 -179.987 -179.9564 0.006 179.9847 -0.0311 -0.0071 179.9771 179.9558 -0.0201 -0.0005 -179.9764 0.1136 -179.9334 179.5704 -0.4765 -0.1576 179.8894 179.8665 -0.0865 0.0029 179.9899 -179.9813 0.0057 -0.0039 -179.9878 179.9722 -0.0117 0.0027 179.9866 -179.9843 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 13392 LenP2D= 40829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.13D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00168 0.00251 0.00373 0.00402 0.00423 0.00435 0.00550 0.00585 0.01424 0.01510 0.01595 0.01672 0.01771 0.01835 0.01865 0.01889 0.02036 0.02072 0.02080 0.02085 0.02085 0.02093 0.02107 0.02109 0.02127 0.02144 0.02169 0.02179 0.04149 0.04295 0.04470 0.04569 0.04911 0.05381 0.05423 0.05443 0.05461 0.05513 0.05531 0.05599 0.05689 0.06381 0.08910 0.09209 0.09362 0.09449 0.10004 0.11757 0.12159 0.12716 0.12888 0.12975 0.13587 0.15478 0.15797 0.15997 0.15998 0.16000 0.16000 0.16001 0.16002 0.16011 0.16019 0.16047 0.16098 0.16243 0.18037 0.19694 0.20203 0.21631 0.22003 0.22098 0.22256 0.22623 0.22824 0.23398 0.23592 0.24179 0.24637 0.24668 0.25008 0.25365 0.25558 0.26214 0.28350 0.28972 0.29521 0.29731 0.31108 0.31815 0.32138 0.32208 0.32260 0.32278 0.32299 0.32385 0.32403 0.32529 0.32583 0.32761 0.32978 0.33248 0.33804 0.33881 0.34058 0.34182 0.34305 0.34475 0.34513 0.34859 0.34898 0.34924 0.34948 0.35040 0.35096 0.35245 0.35694 0.35959 0.37765 0.40112 0.41982 0.42082 0.43245 0.43929 0.44725 0.45272 0.45603 0.45814 0.46113 0.46895 0.50217 RFO step: Lambda=-1.59188232D-07. 1 2 3 0.00169740 0.00000171 0.00000000 0.00000092 0.00000013 0.00000013 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 R46 R47 R48 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 A78 A79 A80 A81 A82 A83 A84 A85 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.45900 3.44860 2.80313 2.81147 2.81263 2.79447 2.78699 1.94687 2.91456 2.11958 2.08583 2.08973 2.11372 2.88082 2.66990 2.67472 2.09726 2.11725 2.69713 2.76627 2.67900 2.91115 2.08877 2.11688 2.91158 2.09000 2.11751 2.69811 2.68012 2.66124 2.68039 2.06860 2.66107 2.07054 2.07019 2.08849 2.08596 2.09060 2.08590 2.08823 2.09047 2.66233 2.07069 2.66992 2.06863 2.68411 2.06982 2.07004 1.56293 1.97540 1.96606 1.97337 2.00530 1.95125 1.94472 1.95396 1.94781 1.91074 1.91077 1.88153 1.85525 1.92462 1.89724 1.97183 1.89258 1.91494 1.85995 2.11878 2.12135 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0.00001 -0.00001 0.00009 0.00008 0.00000 0.00001 0.00000 0.00001 3.45927 3.44873 2.80327 2.81133 2.81247 2.79434 2.78680 1.94679 2.91463 2.11942 2.08587 2.08975 2.11369 2.88077 2.66977 2.67480 2.09733 2.11719 2.69707 2.76626 2.67904 2.91122 2.08876 2.11685 2.91156 2.09007 2.11755 2.69805 2.68016 2.66119 2.68035 2.06858 2.66112 2.07050 2.07021 2.08850 2.08597 2.09056 2.08593 2.08819 2.09046 2.66236 2.07066 2.66997 2.06860 2.68407 2.06984 2.07003 1.56291 1.97566 1.96571 1.97395 2.00583 1.95133 1.94481 1.95361 1.94762 1.91120 1.91052 1.88203 1.85511 1.92462 1.89736 1.97212 1.89271 1.91450 1.85985 2.11892 2.12131 2.04279 1.96203 1.87399 1.97417 1.90516 1.89965 1.84402 2.18106 1.95878 2.14334 1.97106 2.07161 2.24050 1.96928 1.88017 1.94446 1.89313 1.91602 1.85621 1.97353 1.87827 1.94299 1.89229 1.91618 1.85570 1.96980 2.24491 2.06847 1.96221 2.18841 2.13255 2.11657 2.05162 2.11499 2.08396 2.09732 2.10190 2.10811 2.08520 2.08988 1.95257 1.92101 1.92868 1.88295 1.87833 1.89865 1.91961 1.95447 1.92837 1.88299 1.89950 1.87726 2.09260 2.09383 2.09676 2.06406 2.11498 2.10415 2.10420 2.09082 2.08817 2.10449 2.08624 2.09246 -3.13496 0.00491 -0.00472 3.14063 -2.55137 1.58381 -0.46521 1.46517 -0.68284 -2.73186 1.30495 -2.88912 -0.85959 -2.71576 -0.62665 1.40289 -2.68702 -0.59765 1.42934 1.32864 -2.86518 -0.83819 -3.06895 -0.99613 1.06469 0.97492 3.04774 -1.17462 2.99398 0.89843 -1.12898 -1.04663 3.14100 1.11359 -3.08239 1.12514 -0.89961 -0.91353 -2.98918 1.26926 1.09757 -0.97808 -3.00283 2.71173 -1.49405 0.51061 -0.45033 1.62708 -2.65145 -0.02142 3.12208 3.13976 0.00006 -3.12235 0.01685 -0.00037 3.13883 -0.00397 -3.13928 3.13594 0.00063 0.00034 -3.14080 3.13491 -0.00623 -0.00102 3.13700 -3.13523 0.00278 -1.06829 1.02492 3.12234 3.13327 -1.05671 1.04072 1.11181 -3.07817 -0.98074 1.00710 -1.08646 3.10448 -1.07420 3.11543 1.02318 -3.09467 1.09496 -0.99728 0.00345 3.14143 -3.13854 -0.00056 3.14126 -0.00112 0.00013 3.14094 3.13840 -0.00353 0.00091 -3.14102 -0.00003 3.14075 -3.13914 0.00163 0.00074 -3.14004 -3.13727 0.00514 -0.00008 3.14123 -3.14088 0.00042 -0.00083 3.14102 3.14109 -0.00024 0.00043 -3.14142 -3.14087 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.008747 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.863405e-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 R46 R47 R48 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 8 13 4 10 11 5 7 29 5 23 24 25 26 7 8 14 27 28 9 12 15 17 30 31 18 32 33 13 19 20 16 34 16 35 36 37 38 39 40 41 42 21 43 22 44 22 45 46 1.8304 1.8249 1.4833 1.4878 1.4884 1.4788 1.4748 1.0302 1.5423 1.1216 1.1038 1.1058 1.1185 1.5245 1.4129 1.4154 1.1098 1.1204 1.4273 1.4638 1.4177 1.5405 1.1053 1.1202 1.5407 1.106 1.1205 1.4278 1.4183 1.4083 1.4184 1.0947 1.4082 1.0957 1.0955 1.1052 1.1038 1.1063 1.1038 1.105 1.1062 1.4088 1.0958 1.4129 1.0947 1.4204 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 A83 A84 A85 8 4 4 10 5 5 7 2 2 2 5 5 23 3 3 3 4 4 25 7 7 8 3 3 3 6 6 27 1 1 6 8 8 12 2 2 2 17 17 30 2 2 2 18 18 32 9 9 13 1 1 12 6 6 16 9 9 16 14 14 15 10 10 10 37 37 38 11 11 11 40 40 41 12 12 21 13 13 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 13 10 11 11 7 29 29 5 23 24 23 24 24 4 25 26 25 26 26 8 14 14 6 27 28 27 28 28 6 9 9 12 15 15 17 30 31 30 31 31 18 32 33 32 33 33 13 19 19 12 20 20 16 34 34 16 35 35 15 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 22 45 45 21 46 46 89.5494 113.1818 112.6467 113.0659 114.8955 111.7981 111.4243 111.9537 111.6013 109.4774 109.4792 107.8036 106.2977 110.2728 108.7037 112.9774 108.4368 109.7178 106.5674 121.3971 121.5445 117.0488 112.4138 107.3693 113.1062 109.1668 108.8375 105.6608 124.9711 112.2342 122.7946 112.9297 118.6958 128.3734 112.8392 107.7198 111.3979 108.4724 109.7828 106.3562 113.0489 107.6335 111.3138 108.4345 109.7959 106.3258 112.8584 128.6268 118.5148 112.4272 125.393 122.1794 121.2724 117.5472 121.1802 119.4095 120.1617 120.4285 120.7788 119.4789 119.7422 111.8756 110.0689 110.5018 107.8903 107.6158 108.7831 109.9788 111.9661 110.4981 107.8887 108.8429 107.5622 119.9033 119.9629 120.1337 118.2678 121.1773 120.5549 120.5566 119.7954 119.648 120.5781 119.5278 119.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 8 8 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 7 7 7 29 29 29 5 5 5 29 29 29 2 2 2 23 23 23 24 24 24 8 8 8 14 14 14 7 7 14 14 7 7 8 8 1 1 6 6 8 8 15 15 8 8 12 12 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 9 9 19 19 9 9 13 13 1 1 12 12 6 6 34 34 9 9 35 35 12 12 43 43 13 13 44 44 19 19 45 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 8 8 13 13 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 6 9 12 20 5 23 24 5 23 24 17 30 31 17 30 31 18 32 33 18 32 33 4 25 26 4 25 26 6 27 28 6 27 28 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 1 9 1 9 16 34 16 34 12 15 12 15 13 19 13 19 16 35 16 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 20 1 20 21 43 21 43 22 44 22 44 15 36 15 36 14 36 14 36 22 45 22 45 21 46 21 46 20 46 20 -179.6305 0.2829 -0.2719 179.9475 -146.2361 90.6504 -26.7487 83.937 -39.1765 -156.5756 74.7878 -165.5096 -49.2316 -155.598 -35.8954 80.3826 -153.8978 -34.1725 81.9716 76.216 -164.0587 -47.9146 -175.8766 -57.1264 60.9427 55.858 174.6082 -67.3227 171.5576 51.4829 -64.6826 -59.9899 179.9354 63.7699 -176.6956 64.3913 -51.6344 -52.3903 -171.3034 72.671 62.8381 -56.075 -172.1006 155.3776 -85.5943 29.2743 -25.7807 93.2474 -151.884 -1.1989 178.8965 179.9095 0.0048 -178.9167 0.9339 -0.0268 179.8238 -0.2288 -179.8749 179.6868 0.0407 0.0201 -179.9569 179.6241 -0.3529 -0.0642 179.7372 -179.6484 0.153 -61.192 58.7493 178.9206 179.5403 -60.5184 59.6529 63.7116 -176.3471 -56.1758 57.78 -62.1577 177.9653 -61.4843 178.5781 58.701 -177.2627 62.7997 -57.0773 0.1987 179.9874 -179.8218 -0.0331 179.9842 -0.0622 0.0084 179.962 179.8129 -0.2012 0.0526 -179.9616 0.0027 179.9511 -179.8424 0.106 0.0439 -179.9043 -179.7569 0.2949 -0.0048 179.9787 -179.9583 0.0252 -0.0479 179.9677 179.9662 -0.0183 0.025 -179.9906 -179.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 288.28169999999983 AuxInfo=1/0/N:17,18,10,11,21,22,16,14,19,15,20,5,4,7,6,12,9,13,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3/rA:46SNNCCC3CC3C3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s3s6;s1s6;s8;s2;s2;s9;s1s12;s6;s9;s14s15;s10;s11;s12;s13;s19;s20s21;s4;s4;s5;s5;s7;s7;s3;s10;s10;s11;s11;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.535098 0.000000 4.400198 3.765900 0.000000 6.551515 1.497971 2.462245 0.000000 5.223549 2.454608 1.495497 1.544206 0.000000 2.826550 6.192163 2.455213 4.915372 3.789029 0.000000 3.261438 4.923634 1.498444 3.813424 2.472767 1.507282 0.000000 1.761165 7.225842 3.605467 6.008448 4.818205 1.392293 2.541277 0.000000 2.625274 8.472238 4.777507 7.172741 6.102456 2.457882 3.851097 1.416667 0.000000 8.912107 1.500420 4.865598 2.482636 3.724411 7.305960 6.110609 8.444786 9.627772 0.000000 7.676892 1.501689 4.491236 2.472528 3.209665 6.803887 5.576225 7.633806 8.884172 2.480968 0.000000 2.625297 9.492958 5.933792 8.271803 7.137487 3.715531 4.930746 2.397428 1.464908 10.739216 9.740905 0.000000 1.759813 9.172898 5.879076 8.102873 6.861184 3.931335 4.792358 2.551389 2.395495 10.522884 9.276640 1.415631 0.000000 4.081879 6.640680 2.960937 5.245647 4.417970 1.406295 2.525110 2.392654 2.794842 7.538708 7.423637 4.249106 4.853878 0.000000 3.957346 8.794421 5.053369 7.394669 6.504257 2.844496 4.351537 2.430734 1.397297 9.793765 9.356494 2.571732 3.744387 2.435485 0.000000 4.519050 7.955400 4.285961 6.522085 5.768069 2.441698 3.817952 2.770343 2.407849 8.818807 8.683256 3.808824 4.778830 1.398935 1.399037 0.000000 9.213204 2.481678 5.039794 3.077451 4.038881 7.334175 6.148058 8.589734 9.749737 1.529434 3.803119 10.957621 10.832345 7.418415 9.801136 8.709101 0.000000 8.575806 2.482156 5.709592 3.788454 4.292171 7.949280 6.607244 8.729955 10.046841 3.096726 1.529679 10.828949 10.229344 8.670395 10.613951 9.975053 4.268667 0.000000 3.955438 10.828552 7.246454 9.573136 8.493240 5.000821 6.291001 3.749808 2.578211 12.050041 11.057492 1.398425 2.425548 5.316724 3.192341 4.578966 12.268709 12.172331 0.000000 2.816835 10.221184 7.120564 9.240524 7.985834 5.292122 6.038483 3.926038 3.711259 11.620488 10.188528 2.456115 1.387873 6.241651 4.992583 6.116981 12.001744 11.046393 2.838041 0.000000 4.513681 11.734415 8.285891 10.556846 9.427380 6.123598 7.283674 4.781816 3.813879 13.025161 11.837215 2.410558 2.765137 6.603471 4.578400 5.954076 13.318547 12.871695 1.398747 2.436130 0.000000 4.071980 11.464152 8.233884 10.411441 9.207759 6.245463 7.179427 4.853290 4.252367 12.832923 11.447408 2.799202 2.387773 6.993933 5.315950 6.603175 13.199912 12.361721 2.437477 1.400348 1.402123 0.000000 6.540467 2.189564 2.698302 1.109398 2.199850 5.005998 4.132750 5.985796 7.048214 3.040341 2.604227 8.100240 7.973385 5.296483 7.250875 6.449210 3.897282 4.106473 9.342857 9.085011 10.310497 10.198012 0.000000 7.048320 2.154320 2.682747 1.113770 2.173578 5.019544 4.049768 6.255668 7.326522 2.533081 3.396481 8.550016 8.541463 5.066333 7.350703 6.314098 2.653539 4.622704 9.815446 9.761415 10.897350 10.875411 1.775034 0.000000 5.601226 2.685131 2.136434 2.177871 1.113264 4.117509 2.682945 5.206892 6.520503 3.790997 3.686174 7.578265 7.285672 4.714139 6.903850 6.110383 3.742196 4.478512 8.950830 8.410707 9.891196 9.656264 3.107994 2.491569 0.000000 4.925221 2.679998 2.190279 2.196908 1.110559 4.129673 2.800141 4.897017 6.240515 4.142468 2.921112 7.088344 6.607252 5.017471 6.852744 6.315282 4.703069 3.858057 8.458445 7.601199 9.257556 8.884649 2.604960 3.103693 1.779536 0.000000 3.951288 5.096008 2.122535 4.121232 2.783418 2.149418 1.117794 3.223051 4.443948 6.165015 5.953148 5.553578 5.450389 2.851897 4.820909 4.159509 5.941438 6.851520 6.883831 6.681231 7.893946 7.809574 4.678356 4.180022 2.530648 3.267820 0.000000 2.716695 5.044374 2.187370 4.151123 2.672815 2.179702 1.112981 2.668420 4.083513 6.381719 5.457967 4.882147 4.425709 3.457101 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AuxInfo=1/0/N:17,18,10,11,21,22,16,14,19,15,20,5,4,7,6,12,9,13,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3/rA:46SNNCCC3CC3C3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s3s6;s1s6;s8;s2;s2;s9;s1s12;s6;s9;s14s15;s10;s11;s12;s13;s19;s20s21;s4;s4;s5;s5;s7;s7;s3;s10;s10;s11;s11;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.025169 0.000000 4.652497 3.799444 0.000000 6.981867 1.483350 2.479113 0.000000 5.566579 2.507924 1.478769 1.542316 0.000000 2.882904 6.271974 2.492705 4.957988 3.834054 0.000000 3.262364 4.994328 1.474810 3.831665 2.489575 1.524465 0.000000 1.830424 7.511762 3.777715 6.255276 5.026234 1.412850 2.562089 0.000000 2.713781 8.748610 4.955769 7.417960 6.303318 2.493512 3.890436 1.427257 0.000000 9.330172 1.487767 4.905981 2.480172 3.764150 7.342829 6.181111 8.660789 9.820269 0.000000 8.321384 1.488381 4.481379 2.473017 3.232800 6.906864 5.586988 8.022493 9.297634 2.482712 0.000000 2.712380 9.908724 6.165222 8.640877 7.426640 3.750151 4.961865 2.409958 1.463849 11.061431 10.352251 0.000000 1.824922 9.720136 6.157888 8.582427 7.237266 3.973798 4.820554 2.574540 2.409396 10.980837 10.039578 1.427778 0.000000 4.155162 6.517997 2.888877 5.091195 4.317670 1.415401 2.566132 2.412111 2.830201 7.370356 7.305626 4.283092 4.898269 0.000000 4.058863 8.903578 5.152908 7.486504 6.591054 2.873748 4.398072 2.447433 1.417668 9.815772 9.575113 2.594070 3.780501 2.457444 0.000000 4.616796 7.887672 4.290016 6.439784 5.731357 2.469726 3.873656 2.794576 2.439947 8.676704 8.665924 3.839932 4.824270 1.418400 1.408180 0.000000 9.544474 2.523061 5.215474 3.160062 4.166279 7.450761 6.359627 8.791019 9.903041 1.540513 3.815050 11.176340 11.156792 7.385746 9.829136 8.651810 0.000000 9.155235 2.526823 5.697625 3.802669 4.315513 8.045166 6.619473 9.081748 10.423691 3.179918 1.540744 11.391780 10.936357 8.576573 10.816078 9.968595 4.309954 0.000000 4.055742 11.269631 7.498004 9.968123 8.800594 5.056247 6.344677 3.782700 2.597368 12.389655 11.721372 1.418258 2.446095 5.370696 3.229263 4.625282 12.481359 12.788846 0.000000 2.879326 10.891778 7.446775 9.823570 8.437437 5.356177 6.086384 3.970836 3.741473 12.199916 11.120503 2.482628 1.408267 6.306310 5.043672 6.179473 12.400811 11.923455 2.855354 0.000000 4.619629 12.296914 8.586344 11.055578 9.811973 6.195152 7.349973 4.832168 3.847128 13.484353 12.662750 2.447156 2.802421 6.671570 4.626903 6.012779 13.606908 13.647198 1.408846 2.460769 0.000000 4.157905 12.127616 8.565267 10.992246 9.653171 6.320257 7.241578 4.907476 4.290998 13.399314 12.391441 2.838010 2.421568 7.068088 5.374107 6.672119 13.571549 13.252927 2.457023 1.412860 1.420372 0.000000 7.101449 2.164121 2.674084 1.121636 2.188730 5.050443 4.097536 6.310972 7.394409 3.024962 2.617488 8.617641 8.617892 5.096689 7.405686 6.362073 3.971199 4.131859 9.902620 9.861149 11.001885 10.984512 0.000000 7.334483 2.123792 2.724003 1.103772 2.153618 5.009563 4.080538 6.389182 7.442011 2.520067 3.386889 8.754922 8.843812 4.880139 7.333805 6.164056 2.743954 4.636205 10.034211 10.145943 11.198785 11.249991 1.780796 0.000000 5.716842 2.780574 2.111497 2.163427 1.105840 4.082263 2.718240 5.240247 6.526838 3.867326 3.741903 7.626411 7.403968 4.590452 6.838483 5.995726 3.891006 4.554079 9.003575 8.582275 9.996063 9.811203 3.089821 2.438275 0.000000 5.455147 2.706505 2.174683 2.189504 1.118531 4.265734 2.818594 5.257381 6.611594 4.155252 2.919859 7.584392 7.205279 4.997813 7.089463 6.389364 4.780932 3.826649 8.983918 8.295322 9.881285 9.578261 2.612421 3.082221 1.783085 0.000000 3.548083 5.062197 2.093807 4.066867 2.655156 2.160246 1.109824 3.041239 4.336596 6.181927 5.810196 5.337466 5.125308 3.100096 4.866285 4.360679 6.131945 6.678728 6.709123 6.332789 7.669425 7.509681 4.597045 4.205952 2.408249 3.051112 0.000000 2.763652 5.271893 2.174228 4.271990 2.848750 2.163855 1.120399 2.687777 4.097181 6.604171 5.589118 4.912116 4.486436 3.425693 4.878673 4.603495 6.948896 6.504808 6.323674 5.620271 7.171061 6.874508 4.452259 4.759036 3.182535 2.722648 1.777167 0.000000 4.860744 4.055086 1.030240 2.682212 2.092751 2.733211 2.084815 3.926284 4.990293 5.147675 4.513353 6.195068 6.253853 2.979361 5.116618 4.258034 5.680092 5.858851 7.477919 7.537319 8.577893 8.604790 2.427290 3.029142 2.986242 2.548846 2.972619 2.521100 0.000000 10.115973 2.106238 5.831455 3.398087 4.582354 8.294306 7.056694 9.573248 10.778118 1.105330 2.538307 11.976353 11.814595 8.404559 10.837332 9.729833 2.161937 2.732840 13.325580 12.987516 14.379075 14.225678 3.857172 3.598824 4.663225 4.768385 7.036934 7.369990 6.050580 0.000000 9.668073 2.164347 5.089828 2.691115 4.184545 7.494849 6.483674 8.846728 9.914638 1.120203 2.938405 11.208631 11.239506 7.354195 9.783528 8.580320 2.190016 3.887633 12.490371 12.500609 13.637963 13.643908 2.867903 2.577318 4.482772 4.658860 6.629627 6.962201 5.148832 1.781567 0.000000 7.437434 2.106131 3.950718 2.516232 2.829854 6.241753 4.921290 7.253302 8.544577 3.398457 1.105983 9.522086 9.146432 6.778755 8.924200 8.127161 4.617603 2.162127 10.890274 10.183959 11.778117 11.460630 2.499189 3.593148 3.520937 2.230405 5.260314 4.763108 3.899234 3.612936 3.784830 0.000000 9.007176 2.164091 5.034757 2.941071 3.977556 7.458722 6.259913 8.599118 9.801946 2.681651 1.120540 10.893061 10.660482 7.722895 9.981396 9.020965 4.193998 2.190641 12.224878 11.764205 13.201364 12.992681 2.709846 3.740495 4.620449 3.762020 6.609769 6.292622 4.870640 2.644672 2.728810 1.782005 0.000000 5.031419 5.786885 2.511173 4.344144 3.831810 2.152846 2.739047 3.397457 3.924791 6.497372 6.688504 5.375957 5.939561 1.094657 3.453678 2.194961 6.473207 8.006042 6.458144 7.346800 7.765632 8.150115 4.370487 3.979229 4.114690 4.680437 3.203577 3.739898 2.631342 7.562100 6.418105 6.296414 7.051381 0.000000 4.896390 9.940000 6.215724 8.505863 7.663425 3.969410 5.493744 3.446440 2.184310 10.808071 10.618507 2.883885 4.256539 3.451169 1.095683 2.178612 10.796959 11.883797 3.007691 5.349333 4.398339 5.392909 8.385953 8.307953 7.910627 8.174364 5.940454 5.953893 6.134461 11.844056 10.726891 9.973172 10.985834 4.362202 0.000000 5.711801 8.276765 4.915992 6.815672 6.318282 3.453779 4.742541 3.889987 3.433675 8.909440 9.127998 4.752629 5.841687 2.177450 2.171107 1.095498 8.825151 10.486860 5.343620 7.164607 6.751875 7.545164 6.693627 6.399349 6.585353 7.077354 5.197190 5.554385 4.831740 9.990405 8.705776 8.681221 9.396543 2.524295 2.506590 0.000000 8.944956 2.824237 4.608688 2.911599 3.800146 6.683401 5.731217 8.047521 9.082662 2.205295 4.273417 10.396075 10.475990 6.497431 8.922773 7.712699 1.105184 5.015633 11.662714 11.760387 12.829898 12.875482 3.748950 2.170775 3.483310 4.624739 5.492150 6.456082 5.122816 3.098859 2.577007 4.889299 4.673116 5.554066 9.860842 7.837645 0.000000 9.465721 2.777375 5.446407 3.586107 4.263030 7.608013 6.411008 8.879240 10.057483 2.181443 3.985519 11.259057 11.129806 7.704024 10.105708 9.011611 1.103844 4.158699 12.592717 12.315362 13.654659 13.529568 4.545660 3.342812 3.762931 4.753996 6.028816 6.926260 6.045451 2.500980 3.106489 4.741919 4.587909 6.880666 11.104122 9.279705 1.785898 0.000000 10.600133 3.474496 6.216392 4.131173 5.236544 8.414074 7.393088 9.776460 10.836659 2.188807 4.627679 12.143923 12.182015 8.236847 10.673593 9.442063 1.106300 5.020633 13.422309 13.445173 14.580531 14.592350 4.814290 3.622296 4.978458 5.863101 7.167491 8.021001 6.630392 2.503063 2.508315 5.526534 4.828586 7.270339 11.603866 9.517748 1.784760 1.796882 0.000000 8.685992 2.773069 5.558451 3.959940 4.120540 7.776397 6.286897 8.746418 10.130321 3.600223 2.180469 11.036606 10.498533 8.427894 10.616623 9.840410 4.424005 1.103809 12.449718 11.437959 13.256482 12.796207 4.499841 4.777717 4.148721 3.556942 6.200381 6.126693 5.881502 3.283357 4.489700 2.505971 3.106554 7.931442 11.702888 10.430395 5.062848 4.023040 5.235634 0.000000 10.094479 2.837322 6.412591 4.277284 5.008956 8.822347 7.415701 9.929337 11.252711 2.944988 2.206524 12.278822 11.876015 9.247775 11.564605 10.636487 3.982633 1.105044 13.673998 12.897870 14.575119 14.220093 4.663611 4.923598 5.135159 4.697887 7.406691 7.410362 6.609742 2.161463 3.669143 3.099785 2.572878 8.586773 12.623670 11.080703 4.868488 3.827784 4.491422 1.785738 0.000000 9.519240 3.477099 6.346676 4.611145 5.050220 8.619433 7.210520 9.569982 10.912109 4.151466 2.188912 11.805915 11.281772 9.218804 11.369118 10.589332 5.375262 1.106231 13.192284 12.197932 13.988902 13.533746 4.744418 5.528958 5.407914 4.396151 7.364110 6.954157 6.388250 3.641119 4.711514 2.496715 2.514524 8.712189 12.430710 11.142907 6.076711 5.257741 6.039820 1.797467 1.783980 0.000000 4.893754 11.605947 7.806707 10.243344 9.181422 5.363299 6.774895 4.257680 2.885873 12.640867 12.130130 2.182771 3.444478 5.390243 3.006402 4.397557 12.690566 13.276020 1.095764 3.951102 2.176131 3.449690 10.141046 10.212106 9.399636 9.472099 7.163007 6.900728 7.746489 13.619602 12.665401 11.348081 12.576941 6.435635 2.428340 4.920094 11.816389 12.873304 13.580613 12.990492 14.120826 13.719231 0.000000 3.081608 10.944463 7.714251 9.988131 8.552348 5.850340 6.336965 4.545628 4.594736 12.305047 11.079957 3.476105 2.185784 6.949804 5.960474 6.997308 12.544965 11.761534 3.950027 1.094674 3.454834 2.183341 10.064059 10.400096 8.669892 8.282680 6.524300 5.719224 7.842332 13.024321 12.677907 10.117551 11.769611 7.938767 6.359967 8.025176 11.981046 12.384797 13.615278 11.221525 12.759924 11.978095 5.045772 0.000000 5.714340 13.332228 9.595128 12.065435 10.852287 7.179306 8.389171 5.847951 4.757892 14.496673 13.710015 3.439282 3.897685 7.542712 5.342390 6.749825 14.603377 14.717953 2.172119 3.448020 1.095304 2.180895 11.987271 12.175644 11.040239 10.946713 8.709916 8.243698 9.560549 15.407585 14.619177 12.828684 14.224325 8.629398 4.917686 7.379961 13.800376 14.672642 15.559449 14.340523 15.642174 15.057896 2.503205 4.353701 0.000000 5.048257 13.053653 9.560105 11.960991 10.596057 7.367882 8.219428 5.956369 5.385657 14.354869 13.263165 3.933393 3.416721 8.154114 6.459421 7.765958 14.543313 14.065464 3.445890 2.172932 2.183647 1.095417 11.957270 12.256912 10.741701 10.458539 8.458999 7.783226 9.601422 15.152141 14.627067 12.308592 13.878982 9.232778 6.431960 8.629662 13.873335 14.464750 15.577139 13.580363 15.052186 14.302665 4.349557 2.509246 2.508142 0.000000 0.6819200 0.0802589 0.0735807 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 13133 LenP2D= 40073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.50D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 256 256 257 257 257 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1244.27197565210 -1244.38189504331 -0.109919391212 -1244.68191573473 -0.300020691417 -1244.68269873910 -0.000783004379 -1244.72117189094 -0.038473151837 -1244.72249501862 -0.001323127676 -1244.72256279570 -0.000067777083 -1244.72257339797 -0.000010602271 -1244.72257491527 -0.000001517301 -1244.72257481157 0.000000103705 -1244.72257527536 -0.000000463796 -1244.72257545488 -0.000000179513 -1244.72257547460 -0.000000019726 -1244.72257547519 -0.000000000590 -1244.72257547522 -0.000000000023 -1244.72257547519 0.000000000026 -1244.72257548 16 1.239953881732e+03 -6.472004453216e+03 2.207419077642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26157858e-03 2.74516175e-01 -4.25705168e-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 45 46 16 7 7 6 6 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 1 1 -0.029771292 0.025966473 0.028161294 -0.002223645 0.005184150 -0.019328259 -0.001055707 0.004848874 0.017399107 -0.004515832 -0.006194946 0.014887547 0.001632485 -0.013645111 -0.009971737 -0.009129139 -0.001084722 0.004449820 -0.008450932 -0.008375011 -0.001084376 0.008785948 -0.008273190 -0.008366127 0.013123379 0.006836911 0.001404267 -0.000850649 0.004098980 0.010621323 0.004678601 -0.004662470 0.009372477 -0.007783976 -0.009931371 -0.005270850 0.004007542 -0.007477864 -0.007114286 -0.008945388 -0.003045201 0.000064294 0.002505939 -0.004822256 -0.004260793 0.004902450 -0.008589853 -0.008063394 -0.001163106 -0.002127338 0.002225431 -0.000621502 0.002158128 0.002946987 0.005665012 -0.002096444 -0.003109623 0.002005714 0.009308206 0.006389393 0.010442291 -0.004301464 -0.006030844 0.004350737 0.008350326 0.005081438 0.000418003 0.004546325 -0.002893392 0.001367646 0.006110291 0.003747723 0.001213719 0.001416546 -0.005467013 0.001292283 0.003393321 0.000241100 -0.000454195 0.004309833 -0.003068724 0.001331055 0.002769583 -0.000797914 0.001821658 0.001653774 -0.004418457 0.004809647 -0.002923314 -0.001137000 0.001375080 0.000937136 -0.004350686 -0.003330192 -0.003002557 -0.000375531 -0.000810305 -0.000630583 -0.004570160 -0.001946478 0.000325471 0.000620354 0.004577911 -0.001611201 -0.002461524 0.000158009 -0.003281376 -0.002378413 0.003144430 -0.003577799 -0.002937466 -0.000591753 0.002511414 0.003616877 -0.006282049 -0.003750953 -0.003213118 0.003222685 -0.001696663 0.002300686 -0.005643765 -0.000164887 -0.001942292 -0.000746752 0.007846896 -0.000875705 0.001929136 -0.003476583 -0.003137473 -0.001165812 0.003226548 0.002719274 0.004107719 -0.000040890 -0.001149911 0.002613390 0.002984858 0.001525677 0.029771292 0.006780076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.73494646744 -1244.73497659910 -0.000030131660 -1244.73500928936 -0.000032690266 -1244.73500890165 0.000000387717 -1244.73500972080 -0.000000819159 -1244.73500975249 -0.000000031685 -1244.73500980268 -0.000000050195 -1244.73500980434 -0.000000001652 -1244.73500980437 -0.000000000029 -1244.73500980438 -0.000000000015 -1244.73500980 10 1.239176992603e+03 -6.417300250369e+03 2.180514939856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.107483 -13.983263 -13.981786 -9.940361 -9.937464 -9.928756 -9.921480 -9.919711 -9.919347 -9.915826 -9.914966 -9.914539 -9.914475 -9.914388 -9.912003 -9.911673 -9.908888 -9.908288 -9.904805 -9.900950 -9.879680 -9.878437 -7.708855 -5.731211 -5.726764 -5.719173 -0.835306 -0.823683 -0.815370 -0.774030 -0.736380 -0.713231 -0.689446 -0.682443 -0.673768 -0.654336 -0.644632 -0.628681 -0.597715 -0.569543 -0.555606 -0.550030 -0.534727 -0.531728 -0.516212 -0.500368 -0.463293 -0.447485 -0.440828 -0.433982 -0.425331 -0.411838 -0.406490 -0.404805 -0.394868 -0.389974 -0.383641 -0.381565 -0.376597 -0.374613 -0.364203 -0.362253 -0.349216 -0.343259 -0.335056 -0.329058 -0.325861 -0.320286 -0.314961 -0.309710 -0.308847 -0.303721 -0.302584 -0.300438 -0.291882 -0.285311 -0.282025 -0.275469 -0.253533 -0.230107 -0.201601 -0.192194 -0.172531 -0.155759 -0.065320 -0.037701 -0.034433 -0.008448 -0.002854 0.042999 0.062995 0.081367 0.084312 0.088376 0.098992 0.100731 0.103484 0.112714 0.116413 0.122854 0.125678 0.126394 0.128981 0.131629 0.135756 0.141811 0.148426 0.150626 0.154471 0.162907 0.165917 0.167383 0.175699 0.178960 0.181451 0.185518 0.188677 0.190567 0.193773 0.203103 0.206069 0.210492 0.214552 0.217723 0.220350 0.223455 0.226657 0.235873 0.242447 0.251140 0.257445 0.259776 0.264868 0.269895 0.273456 0.279236 0.281782 0.288868 0.293771 0.300463 0.308112 0.312748 0.322198 0.323025 0.326294 0.335706 0.337783 0.342017 0.346488 0.351255 0.355751 0.362432 0.368729 0.374431 0.375478 0.376471 0.376950 0.383885 0.388936 0.392963 0.397174 0.407457 0.410645 0.411531 0.421161 0.425036 0.428729 0.435024 0.436105 0.451563 0.454747 0.457568 0.467370 0.477096 0.490787 0.495859 0.497635 0.506791 0.512818 0.522950 0.541673 0.547539 0.560395 0.568356 0.592470 0.601567 0.603973 0.610412 0.613168 0.635659 0.647506 0.658894 0.683177 0.689848 0.719669 0.732790 0.736917 0.772001 0.781968 0.804587 0.826430 0.832481 0.844448 0.863761 0.886287 0.890344 0.903910 0.916162 0.923253 0.930152 0.941951 0.948011 0.961339 0.965942 0.971906 0.985938 1.000260 1.003409 1.011870 1.015622 1.045921 1.053559 1.055193 1.065530 1.078688 1.091859 1.108348 1.112692 1.118838 1.122026 1.137427 1.145161 1.152469 1.174215 1.200732 1.202113 1.205356 1.209258 1.232001 1.249023 1.271461 1.290834 1.310221 1.358300 1.373039 1.413161 1.440814 1.476059 1.514094 1.584235 5.108840 5.152521 5.283464 7.592189 22.286297 22.456356 22.507618 22.541303 22.551906 22.558398 22.565632 22.581572 22.615373 22.624727 22.638442 22.649199 22.652377 22.666728 22.680023 22.733264 22.740387 22.781875 22.816989 31.513242 31.546386 191.878742 121.095747 22.048864 22.049753 15.953010 15.952236 15.957742 15.952704 15.952379 15.954174 15.959221 15.954902 15.959259 15.958921 15.957371 15.954683 15.956294 15.956014 15.954579 15.955638 15.954397 15.957130 15.957141 18.392538 17.453768 17.459684 17.471825 1.694033 1.691842 1.642112 1.514274 1.711679 1.607257 1.593605 1.392534 1.544863 1.677913 1.865641 1.631910 1.529444 1.510417 1.384767 1.390421 1.577904 1.532385 1.491614 1.380686 1.229122 1.221324 1.183478 1.217341 1.142298 1.230253 1.286950 1.370117 1.070006 1.332376 1.167867 1.264300 1.116574 1.438870 1.223852 1.124530 1.186598 1.459098 1.240765 1.146569 1.221377 1.464288 1.034909 1.239498 1.343183 1.252573 1.336700 1.488982 1.652995 1.307192 1.317212 1.281940 1.143939 1.186816 1.237211 1.594008 1.640447 1.697665 1.416456 1.484566 1.515312 1.919610 1.548354 2.387192 1.251793 1.454419 1.229310 1.035883 1.208835 1.241926 1.133759 1.191315 1.515621 1.259282 1.504034 1.398380 1.209485 1.336333 1.351049 1.258792 1.067905 1.251810 1.265113 1.459391 1.217045 1.059720 1.086134 1.209627 1.106784 1.272673 1.103908 1.122351 1.124510 1.384094 1.320739 1.629318 1.275709 1.351126 1.409971 1.260317 1.102384 1.360341 1.515378 1.489549 1.357002 1.332762 1.312495 1.245470 1.168127 1.390866 1.275599 1.397332 1.351791 1.521822 1.548038 1.526280 1.522997 1.400509 1.761005 1.437787 1.654787 1.668816 1.872013 1.734815 1.708122 2.310207 1.694109 1.528621 1.811199 1.932439 1.816234 1.556210 2.128828 1.969598 2.329817 1.928790 2.076764 2.183547 1.796394 1.908759 2.203646 1.824510 2.115367 1.936846 2.005894 1.831503 2.553476 2.139424 2.224488 1.861851 1.796137 2.261491 1.741091 2.096993 1.872094 2.193880 2.042592 2.332275 2.120701 2.987520 2.218088 2.357601 2.374560 2.327600 3.565795 2.583335 2.403430 2.478953 2.344410 2.285876 2.542957 2.344690 2.410465 2.426522 2.543474 2.579180 2.307584 2.563210 2.898855 2.914176 2.998751 2.924968 2.923171 2.875587 2.868121 2.939541 2.772835 2.931484 2.921324 2.924570 2.869261 2.908572 2.843663 2.753379 2.909893 2.594674 2.714693 2.659381 2.647824 2.690564 2.586165 2.661781 2.855849 2.614360 2.690633 2.738339 2.658454 2.679258 2.850926 2.679652 2.668934 2.838781 3.046151 2.985909 2.932203 2.944145 2.840169 2.907843 2.720044 2.896934 2.921650 2.885388 3.976729 3.495573 13.839317 13.882996 13.865463 29.880700 57.409216 57.406737 57.402612 57.409744 57.407721 57.411081 57.408031 57.410719 57.402938 57.392952 57.384596 57.383420 57.394972 57.387899 57.398201 57.399027 57.398241 57.387994 57.382486 80.072835 80.072312 495.468095 1.239176992603D+03 PT4742.700S 2017-11-12T05:47:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S N N C C C C C C C C C C C C C C 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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 45 H 1S 2S 46 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|45 H 1S|2S|46 H 1S|2S 0.74105 1.22731 0.97862 1.00572 1.08374 0.87247 1.79176 1.80078 1.80281 0.21152 0.21036 0.21011 0.61826 0.73125 0.75635 0.39497 0.65388 0.71184 1.15940 0.83092 0.82782 0.76183 0.89292 0.89612 1.21945 0.05190 0.04005 0.42468 1.15934 0.83103 0.83124 0.76279 0.89703 1.21824 0.93369 0.09336 0.44952 0.13013 1.17434 0.81416 0.73110 0.64358 0.80979 0.93617 0.88119 0.04372 0.19244 0.15383 1.17435 0.81420 0.73426 0.61413 0.80034 0.92752 0.89596 0.02175 0.24051 0.14419 1.17436 0.81386 0.75158 0.40960 0.89872 0.85520 0.83837 -0.18744 -0.07616 0.04490 1.17428 0.81419 0.72725 0.67566 0.82998 0.93304 0.88609 0.06176 0.23042 0.15188 1.17438 0.81365 0.72825 0.82726 0.95222 0.81634 0.81507 0.08868 0.18359 0.19033 1.17431 0.81377 0.75262 0.40907 0.89530 0.87053 0.85527 -0.18996 -0.03641 0.00795 1.17436 0.81426 0.73434 0.61302 0.85183 0.86191 0.90659 0.13222 0.06564 0.16807 1.17436 0.81425 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0.51418 0.30237 0.51086 0.25232 0.51156 0.28195 0.50509 0.24479 0.51807 0.27845 0.51295 0.30116 0.51815 0.27605 0.51251 0.30041 0.51103 0.20753 0.51627 0.25072 0.51592 0.25904 0.51231 0.27635 0.50910 0.26375 0.50953 0.28514 0.50895 0.26328 0.51239 0.27983 0.50955 0.28479 0.51623 0.25093 0.51442 0.24167 0.51567 0.25714 0.51540 0.25513 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 45 46 S N N C C 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 H H 0.197203 -0.105090 -0.306370 -0.380326 -0.367215 0.477003 -0.484541 -0.589773 0.447551 -0.322242 -0.327470 0.439774 -0.358124 -0.430178 -0.408905 -0.228702 -0.672042 -0.673028 -0.375329 -0.301775 -0.240084 -0.239587 0.177892 0.225250 0.229047 0.183449 0.236823 0.206485 0.250118 0.203480 0.185887 0.205807 0.187088 0.281437 0.233010 0.225046 0.211336 0.227148 0.205325 0.227769 0.207783 0.205661 0.232842 0.243904 0.227196 0.229465 0.00000 -2.04935974e-01 1.84254702e-01 -4.80034474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5209 0.4683 -1.2201 1.4069 -119.2500 -136.9461 -139.2220 -1.7260 3.7751 6.2400 12.5560 -5.1401 -7.4159 -1.7260 3.7751 6.2400 78.9922 -55.8490 -31.9127 5.2732 -7.4991 -32.7193 4.9202 -19.4756 -12.0282 35.6912 -15508.8910 -1573.2251 -919.4176 -6.3582 -316.5541 -116.8208 -302.8913 -514.3232 -333.9768 -3011.5907 -3018.6783 -367.2215 54.1566 -131.2243 -6.1242 0 -1244.7350098 7.557E-9 2.346E-5 9.3350819,-3.8215155,-5.5135664,-1.2832616,2.8067235,4.6392699 C01 [X(C19H24N2S1)] -0.204936 0.1842547 -0.4800345 @ 0.000037618 -0.000000116 -0.000016178 -0.000045958 0.000046257 -0.000013720 0.000001357 0.000050630 0.000060417 0.000022103 -0.000027132 -0.000046858 0.000053146 0.000016068 -0.000016569 0.000032049 0.000060758 0.000051219 -0.000020770 -0.000016680 -0.000091474 -0.000042740 -0.000032621 -0.000004155 -0.000017110 0.000001366 0.000002525 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-0.000004245 -0.000004146 0.000012515 0.000008439 0.000004379 0.000008644 -0.000003214 0.000002002 0.000007639 0.000003741 0.000008633 -0.000010351 0.000005092 0.000016758 0.000003720 0.000010573 0.000011598 0.000008199 -0.000003022 0.000011557 0.000002266 0.000009254 0.000008009 0.000001501 -0.000004366 -0.000004269 0.000005341 0.000003253 0.000003095 0.000005721 -0.000006483 -0.000004008 288.28169999999983 AuxInfo=1/0/N:17,18,10,11,21,22,16,14,19,15,20,5,4,7,6,12,9,13,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3/rA:46SNNCCC3CC3C3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s3s6;s1s6;s8;s2;s2;s9;s1s12;s6;s9;s14s15;s10;s11;s12;s13;s19;s20s21;s4;s4;s5;s5;s7;s7;s3;s10;s10;s11;s11;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000209486 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.28169999999983 0 1 AuxInfo=1/0/N:17,18,10,11,21,22,16,14,19,15,20,5,4,7,6,12,9,13,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3/rA:46SNNCCC3CC3C3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s3s6;s1s6;s8;s2;s2;s9;s1s12;s6;s9;s14s15;s10;s11;s12;s13;s19;s20s21;s4;s4;s5;s5;s7;s7;s3;s10;s10;s11;s11;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28345.inp" -scrdir="/scratch/" chk=000209486-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 000209486 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 32 14 14 12 12 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 2 2 0 0 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 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 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| 0.000185 0.000048 0.076963 0.025451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.8733169051 276 636 276 84 84 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 46 46 46 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 0 0 288.28169999999983 AuxInfo=1/0/N:17,18,10,11,21,22,16,14,19,15,20,5,4,7,6,12,9,13,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3/rA:46SNNCCC3CC3C3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s3s6;s1s6;s8;s2;s2;s9;s1s12;s6;s9;s14s15;s10;s11;s12;s13;s19;s20s21;s4;s4;s5;s5;s7;s7;s3;s10;s10;s11;s11;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.025170 0.000000 4.652496 3.799444 0.000000 6.981867 1.483350 2.479113 0.000000 5.566580 2.507925 1.478769 1.542317 0.000000 2.882904 6.271974 2.492705 4.957988 3.834053 0.000000 3.262364 4.994329 1.474810 3.831666 2.489576 1.524465 0.000000 1.830423 7.511763 3.777715 6.255277 5.026235 1.412851 2.562089 0.000000 2.713781 8.748610 4.955769 7.417960 6.303318 2.493512 3.890436 1.427257 0.000000 9.330172 1.487766 4.905981 2.480171 3.764149 7.342829 6.181111 8.660789 9.820269 0.000000 8.321385 1.488381 4.481380 2.473017 3.232800 6.906864 5.586988 8.022494 9.297635 2.482712 0.000000 2.712380 9.908724 6.165222 8.640877 7.426640 3.750151 4.961865 2.409958 1.463849 11.061430 10.352251 0.000000 1.824922 9.720136 6.157888 8.582427 7.237266 3.973799 4.820554 2.574540 2.409395 10.980836 10.039578 1.427778 0.000000 4.155162 6.517997 2.888876 5.091195 4.317670 1.415401 2.566132 2.412111 2.830202 7.370355 7.305626 4.283092 4.898269 0.000000 4.058863 8.903579 5.152908 7.486505 6.591055 2.873748 4.398072 2.447434 1.417669 9.815772 9.575114 2.594071 3.780501 2.457445 0.000000 4.616795 7.887672 4.290016 6.439785 5.731357 2.469726 3.873656 2.794576 2.439947 8.676704 8.665924 3.839932 4.824270 1.418401 1.408179 0.000000 9.544474 2.523061 5.215474 3.160062 4.166279 7.450761 6.359627 8.791019 9.903041 1.540513 3.815050 11.176340 11.156792 7.385745 9.829136 8.651810 0.000000 9.155235 2.526824 5.697625 3.802669 4.315513 8.045166 6.619474 9.081749 10.423692 3.179918 1.540744 11.391781 10.936358 8.576573 10.816079 9.968595 4.309954 0.000000 4.055742 11.269631 7.498004 9.968124 8.800594 5.056247 6.344677 3.782699 2.597367 12.389654 11.721372 1.418258 2.446094 5.370696 3.229263 4.625282 12.481358 12.788846 0.000000 2.879326 10.891778 7.446775 9.823570 8.437437 5.356177 6.086383 3.970836 3.741473 12.199915 11.120503 2.482628 1.408267 6.306310 5.043673 6.179473 12.400811 11.923455 2.855355 0.000000 4.619629 12.296914 8.586343 11.055578 9.811973 6.195152 7.349973 4.832167 3.847127 13.484352 12.662750 2.447155 2.802420 6.671570 4.626903 6.012779 13.606907 13.647198 1.408846 2.460769 0.000000 4.157904 12.127616 8.565266 10.992246 9.653171 6.320257 7.241578 4.907476 4.290997 13.399314 12.391441 2.838010 2.421567 7.068088 5.374107 6.672119 13.571549 13.252927 2.457023 1.412860 1.420372 0.000000 7.101449 2.164121 2.674084 1.121636 2.188730 5.050443 4.097536 6.310972 7.394410 3.024962 2.617488 8.617642 8.617892 5.096689 7.405687 6.362074 3.971199 4.131859 9.902621 9.861149 11.001885 10.984512 0.000000 7.334482 2.123792 2.724003 1.103772 2.153617 5.009563 4.080538 6.389182 7.442011 2.520066 3.386889 8.754922 8.843812 4.880139 7.333805 6.164056 2.743954 4.636205 10.034211 10.145942 11.198785 11.249990 1.780796 0.000000 5.716842 2.780574 2.111498 2.163426 1.105839 4.082263 2.718240 5.240248 6.526838 3.867325 3.741903 7.626412 7.403969 4.590451 6.838484 5.995727 3.891006 4.554079 9.003575 8.582276 9.996063 9.811203 3.089821 2.438274 0.000000 5.455147 2.706505 2.174683 2.189505 1.118531 4.265734 2.818594 5.257382 6.611594 4.155252 2.919860 7.584392 7.205279 4.997812 7.089463 6.389365 4.780932 3.826649 8.983918 8.295322 9.881284 9.578260 2.612421 3.082221 1.783084 0.000000 3.548083 5.062197 2.093807 4.066867 2.655156 2.160246 1.109825 3.041239 4.336596 6.181926 5.810196 5.337466 5.125308 3.100095 4.866285 4.360680 6.131945 6.678728 6.709123 6.332789 7.669425 7.509681 4.597045 4.205951 2.408249 3.051112 0.000000 2.763653 5.271893 2.174227 4.271990 2.848750 2.163855 1.120398 2.687778 4.097181 6.604170 5.589118 4.912117 4.486437 3.425693 4.878674 4.603496 6.948895 6.504808 6.323675 5.620271 7.171061 6.874508 4.452259 4.759036 3.182534 2.722647 1.777166 0.000000 4.860744 4.055087 1.030240 2.682212 2.092751 2.733211 2.084815 3.926285 4.990294 5.147675 4.513354 6.195069 6.253854 2.979361 5.116618 4.258034 5.680092 5.858851 7.477919 7.537319 8.577893 8.604790 2.427290 3.029142 2.986243 2.548846 2.972619 2.521100 0.000000 10.115973 2.106238 5.831455 3.398087 4.582354 8.294306 7.056694 9.573248 10.778118 1.105330 2.538308 11.976354 11.814595 8.404558 10.837333 9.729833 2.161937 2.732841 13.325581 12.987516 14.379075 14.225678 3.857172 3.598824 4.663225 4.768386 7.036934 7.369990 6.050580 0.000000 9.668073 2.164347 5.089828 2.691114 4.184545 7.494849 6.483674 8.846728 9.914638 1.120203 2.938405 11.208631 11.239506 7.354195 9.783528 8.580321 2.190016 3.887633 12.490370 12.500609 13.637963 13.643908 2.867903 2.577318 4.482772 4.658860 6.629627 6.962201 5.148832 1.781567 0.000000 7.437433 2.106131 3.950718 2.516232 2.829854 6.241753 4.921290 7.253302 8.544577 3.398457 1.105983 9.522086 9.146432 6.778754 8.924201 8.127161 4.617604 2.162128 10.890274 10.183958 11.778117 11.460630 2.499188 3.593148 3.520937 2.230406 5.260314 4.763108 3.899234 3.612937 3.784830 0.000000 9.007176 2.164091 5.034757 2.941070 3.977555 7.458721 6.259913 8.599118 9.801946 2.681651 1.120540 10.893060 10.660482 7.722894 9.981396 9.020965 4.193998 2.190642 12.224877 11.764205 13.201363 12.992680 2.709845 3.740495 4.620448 3.762020 6.609768 6.292621 4.870639 2.644673 2.728809 1.782004 0.000000 5.031419 5.786886 2.511174 4.344145 3.831810 2.152847 2.739048 3.397457 3.924792 6.497372 6.688505 5.375958 5.939561 1.094657 3.453678 2.194962 6.473207 8.006042 6.458144 7.346801 7.765632 8.150115 4.370487 3.979229 4.114690 4.680437 3.203577 3.739899 2.631343 7.562100 6.418106 6.296414 7.051381 0.000000 4.896389 9.940000 6.215723 8.505863 7.663424 3.969410 5.493744 3.446440 2.184310 10.808071 10.618507 2.883884 4.256538 3.451169 1.095682 2.178612 10.796958 11.883797 3.007690 5.349333 4.398339 5.392909 8.385953 8.307953 7.910627 8.174363 5.940453 5.953893 6.134461 11.844056 10.726891 9.973171 10.985834 4.362202 0.000000 5.711801 8.276766 4.915992 6.815672 6.318282 3.453780 4.742541 3.889987 3.433676 8.909439 9.127998 4.752630 5.841687 2.177450 2.171107 1.095498 8.825151 10.486861 5.343620 7.164607 6.751875 7.545164 6.693627 6.399349 6.585353 7.077354 5.197189 5.554385 4.831741 9.990405 8.705776 8.681221 9.396543 2.524294 2.506590 0.000000 8.944956 2.824237 4.608688 2.911599 3.800146 6.683401 5.731218 8.047522 9.082662 2.205295 4.273418 10.396075 10.475991 6.497431 8.922773 7.712699 1.105184 5.015633 11.662714 11.760387 12.829898 12.875482 3.748950 2.170775 3.483310 4.624739 5.492150 6.456082 5.122816 3.098859 2.577007 4.889300 4.673116 5.554065 9.860841 7.837644 0.000000 9.465721 2.777375 5.446407 3.586107 4.263030 7.608013 6.411008 8.879240 10.057484 2.181443 3.985520 11.259057 11.129807 7.704023 10.105708 9.011611 1.103844 4.158699 12.592717 12.315362 13.654659 13.529568 4.545660 3.342812 3.762931 4.753997 6.028816 6.926260 6.045451 2.500979 3.106489 4.741920 4.587909 6.880666 11.104122 9.279705 1.785898 0.000000 10.600132 3.474495 6.216392 4.131173 5.236543 8.414073 7.393088 9.776460 10.836659 2.188806 4.627679 12.143923 12.182015 8.236847 10.673593 9.442063 1.106300 5.020632 13.422308 13.445173 14.580531 14.592350 4.814289 3.622295 4.978457 5.863101 7.167490 8.021000 6.630392 2.503063 2.508315 5.526534 4.828585 7.270338 11.603865 9.517747 1.784760 1.796881 0.000000 8.685992 2.773068 5.558451 3.959940 4.120540 7.776397 6.286897 8.746418 10.130321 3.600222 2.180468 11.036606 10.498533 8.427894 10.616624 9.840410 4.424005 1.103809 12.449718 11.437958 13.256481 12.796207 4.499840 4.777716 4.148721 3.556942 6.200381 6.126693 5.881502 3.283357 4.489699 2.505972 3.106553 7.931442 11.702888 10.430394 5.062849 4.023040 5.235633 0.000000 10.094479 2.837322 6.412591 4.277283 5.008956 8.822346 7.415701 9.929338 11.252711 2.944988 2.206524 12.278823 11.876015 9.247775 11.564605 10.636487 3.982634 1.105044 13.673998 12.897870 14.575118 14.220092 4.663610 4.923598 5.135159 4.697888 7.406691 7.410362 6.609742 2.161464 3.669143 3.099786 2.572878 8.586773 12.623670 11.080703 4.868488 3.827785 4.491422 1.785738 0.000000 9.519240 3.477099 6.346676 4.611145 5.050220 8.619433 7.210520 9.569983 10.912110 4.151466 2.188912 11.805915 11.281772 9.218804 11.369120 10.589333 5.375262 1.106231 13.192284 12.197932 13.988902 13.533746 4.744418 5.528958 5.407914 4.396152 7.364111 6.954158 6.388250 3.641119 4.711514 2.496716 2.514525 8.712190 12.430710 11.142908 6.076712 5.257742 6.039820 1.797467 1.783980 0.000000 4.893753 11.605947 7.806706 10.243344 9.181421 5.363299 6.774894 4.257679 2.885873 12.640866 12.130130 2.182771 3.444478 5.390242 3.006402 4.397556 12.690566 13.276020 1.095764 3.951103 2.176132 3.449691 10.141046 10.212105 9.399636 9.472099 7.163007 6.900728 7.746489 13.619602 12.665400 11.348081 12.576940 6.435635 2.428339 4.920094 11.816388 12.873303 13.580612 12.990492 14.120826 13.719231 0.000000 3.081608 10.944463 7.714251 9.988131 8.552349 5.850340 6.336965 4.545628 4.594735 12.305046 11.079957 3.476105 2.185784 6.949804 5.960475 6.997308 12.544965 11.761535 3.950027 1.094673 3.454833 2.183340 10.064059 10.400096 8.669892 8.282680 6.524301 5.719224 7.842332 13.024321 12.677906 10.117551 11.769611 7.938768 6.359967 8.025176 11.981046 12.384797 13.615277 11.221526 12.759924 11.978095 5.045772 0.000000 5.714339 13.332228 9.595128 12.065435 10.852287 7.179306 8.389171 5.847951 4.757892 14.496672 13.710015 3.439282 3.897684 7.542712 5.342389 6.749825 14.603377 14.717953 2.172118 3.448020 1.095304 2.180895 11.987271 12.175644 11.040239 10.946712 8.709916 8.243698 9.560549 15.407585 14.619177 12.828683 14.224324 8.629398 4.917685 7.379961 13.800375 14.672641 15.559449 14.340523 15.642173 15.057896 2.503205 4.353700 0.000000 5.048258 13.053654 9.560105 11.960992 10.596058 7.367882 8.219428 5.956369 5.385657 14.354869 13.263165 3.933393 3.416722 8.154114 6.459421 7.765958 14.543313 14.065464 3.445891 2.172933 2.183647 1.095417 11.957271 12.256912 10.741702 10.458540 8.459000 7.783227 9.601422 15.152141 14.627067 12.308592 13.878981 9.232778 6.431960 8.629662 13.873335 14.464751 15.577139 13.580363 15.052186 14.302666 4.349558 2.509246 2.508142 0.000000 C19H24N2S 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 0 0 288.28169999999983 AuxInfo=1/0/N:17,18,10,11,21,22,16,14,19,15,20,5,4,7,6,12,9,13,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3/rA:46SNNCCC3CC3C3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s3s6;s1s6;s8;s2;s2;s9;s1s12;s6;s9;s14s15;s10;s11;s12;s13;s19;s20s21;s4;s4;s5;s5;s7;s7;s3;s10;s10;s11;s11;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6819200 0.0802589 0.0735807 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= 17020 NPrTT= 84788 LenC2= 13133 LenP2D= 40073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.50D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 256 256 256 256 256 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1244.29949500163 -1244.38156043008 -0.082065428452 -1244.68305092734 -0.301490497260 -1244.68777097604 -0.004720048696 -1244.73237656528 -0.044605589238 -1244.73483408094 -0.002457515667 -1244.73496841429 -0.000134333349 -1244.73498631763 -0.000017903335 -1244.73499085018 -0.000004532556 -1244.73499448989 -0.000003639709 -1244.73499468554 -0.000000195642 -1244.73499470868 -0.000000023143 -1244.73499498789 -0.000000279209 -1244.73499500841 -0.000000020527 -1244.73499500873 -0.000000000316 -1244.73499500879 -0.000000000058 -1244.73499500881 -0.000000000021 -1244.73499501 17 1.239176989276e+03 -6.417300091009e+03 2.180514789819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273118. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.48D+02 1.52D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.53D+02 2.15D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 9.99D-01 8.79D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.39D-04 1.53D-03. 80 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 7.32D-08 2.36D-05. 10 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.65D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.96D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 644 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.967 25.129 248.468 6.794 -13.597 134.863 583.397 43.527 511.105 18.984 -50.319 222.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4021.900S 2017-11-12T06:04:51.000+01:00 -88.10749 -13.98327 -13.98179 -9.94036 -9.93747 -9.92876 -9.92148 -9.91971 -9.91935 -9.91582 -9.91496 -9.91454 -9.91448 -9.91439 -9.91200 -9.91167 -9.90889 -9.90829 -9.90481 -9.90096 -9.87968 -9.87844 -7.70886 -5.73121 -5.72677 -5.71918 -0.83531 -0.82368 -0.81537 -0.77403 -0.73638 -0.71323 -0.68945 -0.68244 -0.67377 -0.65434 -0.64463 -0.62868 -0.59772 -0.56954 -0.55560 -0.55003 -0.53473 -0.53173 -0.51621 -0.50037 -0.46330 -0.44749 -0.44083 -0.43398 -0.42533 -0.41184 -0.40649 -0.40480 -0.39487 -0.38997 -0.38364 -0.38156 -0.37660 -0.37461 -0.36421 -0.36226 -0.34922 -0.34326 -0.33506 -0.32906 -0.32586 -0.32029 -0.31496 -0.30971 -0.30885 -0.30372 -0.30258 -0.30044 -0.29188 -0.28531 -0.28202 -0.27547 -0.25353 -0.23011 -0.20160 -0.19219 -0.17253 -0.15576 -0.06532 -0.03770 -0.03444 -0.00845 -0.00286 0.04300 0.06298 0.08136 0.08431 0.08837 0.09899 0.10073 0.10348 0.11271 0.11642 0.12286 0.12567 0.12638 0.12899 0.13163 0.13575 0.14181 0.14842 0.15061 0.15446 0.16290 0.16591 0.16738 0.17570 0.17896 0.18145 0.18553 0.18866 0.19057 0.19377 0.20311 0.20606 0.21049 0.21455 0.21771 0.22034 0.22344 0.22664 0.23586 0.24244 0.25112 0.25744 0.25977 0.26486 0.26989 0.27348 0.27923 0.28177 0.28887 0.29378 0.30046 0.30811 0.31274 0.32219 0.32304 0.32629 0.33566 0.33777 0.34200 0.34649 0.35124 0.35574 0.36244 0.36871 0.37442 0.37546 0.37644 0.37692 0.38390 0.38894 0.39296 0.39717 0.40745 0.41064 0.41151 0.42112 0.42504 0.42872 0.43497 0.43609 0.45156 0.45474 0.45758 0.46736 0.47709 0.49078 0.49584 0.49765 0.50677 0.51282 0.52295 0.54164 0.54754 0.56041 0.56837 0.59248 0.60157 0.60396 0.61041 0.61320 0.63568 0.64750 0.65891 0.68320 0.68984 0.71965 0.73277 0.73689 0.77199 0.78197 0.80460 0.82644 0.83250 0.84446 0.86377 0.88630 0.89034 0.90391 0.91616 0.92325 0.93017 0.94195 0.94801 0.96134 0.96595 0.97190 0.98596 1.00026 1.00342 1.01189 1.01563 1.04589 1.05355 1.05518 1.06552 1.07870 1.09187 1.10835 1.11269 1.11884 1.12204 1.13744 1.14514 1.15246 1.17421 1.20071 1.20211 1.20535 1.20929 1.23202 1.24903 1.27145 1.29083 1.31023 1.35833 1.37304 1.41316 1.44081 1.47606 1.51406 1.58424 5.10884 5.15252 5.28346 7.59218 22.28630 22.45636 22.50762 22.54130 22.55190 22.55840 22.56563 22.58157 22.61537 22.62473 22.63844 22.64920 22.65238 22.66673 22.68002 22.73326 22.74039 22.78188 22.81699 31.51324 31.54638 191.87874 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 45 46 S N N C C 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 H H 0.197407 -0.104993 -0.306339 -0.380323 -0.367216 0.477136 -0.484518 -0.589944 0.447636 -0.322164 -0.327629 0.439835 -0.358272 -0.430309 -0.408999 -0.228677 -0.672120 -0.673015 -0.375399 -0.301712 -0.240085 -0.239579 0.177922 0.225258 0.229038 0.183447 0.236808 0.206474 0.250115 0.203461 0.185848 0.205828 0.187082 0.281488 0.233024 0.225031 0.211335 0.227167 0.205333 0.227766 0.207775 0.205665 0.232852 0.243902 0.227193 0.229466 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 S N N C C C C C C C C C C C C C C C C C C C 0.197407 -0.104993 -0.056224 0.022857 0.045270 0.477136 -0.041236 -0.589944 0.447636 0.067145 0.065281 0.439835 -0.358272 -0.148821 -0.175974 -0.003646 -0.028285 -0.031809 -0.142548 -0.057810 -0.012892 -0.010113 0.00000 2.31447172e-01 8.14451187e-02 -4.96005944e-01 3.57967476e+02 2.51290587e+01 2.48468308e+02 6.79422319e+00 -1.35968301e+01 1.34862849e+02 -9.1919 -2.9303 0.0011 0.0013 0.0013 2.2322 13.7591 14.8486 28.7165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9444 14.5927 28.6509 45.4245 65.2413 80.7003 90.4112 109.1580 113.2204 129.1926 141.1851 155.1947 192.5733 197.7768 221.2745 232.2635 255.4041 277.4556 280.8395 290.7850 319.8654 372.0849 399.7505 411.0262 429.9690 439.5527 453.4976 480.7941 493.3756 497.2170 509.6547 548.8812 579.8350 610.7125 669.6012 679.1854 694.5617 728.9412 737.8890 745.5783 746.5416 764.1606 792.7908 794.0204 804.0438 809.2305 865.0706 869.1673 913.0947 917.7709 945.3787 966.3116 982.0191 982.8102 990.0532 1014.3851 1021.0555 1029.1503 1036.5709 1052.2833 1074.5018 1078.9448 1084.4793 1086.6139 1089.4495 1094.7327 1127.4028 1131.1746 1148.2775 1161.8333 1171.9802 1179.8028 1206.1002 1218.0835 1241.5861 1254.6788 1259.4626 1276.3306 1285.8123 1293.6756 1308.4598 1323.3984 1347.6498 1360.6803 1366.5126 1374.3547 1383.8128 1386.0954 1386.7569 1391.3142 1418.0130 1435.9950 1446.0160 1448.9900 1459.5670 1462.2588 1467.8937 1469.6185 1475.2227 1478.9355 1481.8664 1485.3223 1488.8398 1493.0252 1572.2915 1586.5091 1594.6373 1606.9847 2836.8767 2842.4236 2845.9761 2859.1964 2871.5586 2977.1379 2981.9073 2983.2198 3023.5413 3027.0785 3031.4617 3056.1331 3074.3857 3076.0423 3091.3164 3091.7858 3127.6679 3129.2870 3138.8404 3145.8791 3152.4350 3162.0958 3167.5564 3426.8156 3.7811 4.3632 4.4062 3.7492 2.8118 2.0529 3.6505 2.5440 3.5320 2.8617 2.8847 2.2770 2.0712 2.8987 1.3278 3.4311 3.3127 3.7334 2.1368 2.5043 2.6209 3.9786 7.8283 3.8563 3.0358 4.5496 2.9336 8.2476 3.2011 3.9167 3.6950 4.8180 3.6675 6.0734 5.8060 6.4453 1.3382 4.0357 1.7957 2.5347 6.0943 1.4044 1.1807 1.1327 1.2498 1.7030 1.4273 4.4653 1.7862 1.4402 1.3955 1.7589 1.6137 1.7582 1.5365 4.8560 2.3826 2.4527 4.3018 2.7069 1.9438 2.1834 2.1346 2.3346 2.1587 2.2502 1.8537 1.5895 2.6764 1.4526 1.0893 1.2276 2.2258 1.6098 1.9730 1.4589 1.4037 1.1300 1.2038 1.2075 1.3340 2.2676 1.5065 1.3439 1.3988 3.4707 3.5807 1.2328 1.2897 1.7524 2.9586 2.4127 2.6654 1.2404 1.0582 1.0566 1.1515 1.1189 1.1757 1.0958 1.9008 1.0653 1.0724 1.0882 6.5489 6.8111 7.3468 6.7932 1.0717 1.0719 1.0720 1.0711 1.0709 1.0844 1.0357 1.0357 1.0872 1.0862 1.0875 1.0900 1.0984 1.0981 1.1003 1.1004 1.0861 1.0855 1.0892 1.0919 1.0949 1.0981 1.1005 1.0740 0.0004 0.0005 0.0021 0.0046 0.0071 0.0079 0.0176 0.0179 0.0267 0.0281 0.0339 0.0323 0.0453 0.0668 0.0383 0.1091 0.1273 0.1693 0.0993 0.1248 0.1580 0.3245 0.7370 0.3839 0.3307 0.5179 0.3555 1.1233 0.4591 0.5705 0.5655 0.8552 0.7265 1.3346 1.5338 1.7517 0.3804 1.2634 0.5760 0.8302 2.0012 0.4832 0.4372 0.4208 0.4761 0.6571 0.6293 1.9875 0.8774 0.7147 0.7348 0.9676 0.9169 1.0006 0.8874 2.9440 1.4635 1.5306 2.7233 1.7660 1.3223 1.4976 1.4791 1.6241 1.5096 1.5888 1.3882 1.1983 2.0792 1.1553 0.8816 1.0067 1.9076 1.4073 1.7919 1.3531 1.3118 1.0846 1.1727 1.1906 1.3457 2.3399 1.6120 1.4660 1.5390 3.8625 4.0399 1.3954 1.4613 1.9986 3.5051 2.9313 3.2836 1.5344 1.3282 1.3311 1.4618 1.4238 1.5075 1.4122 2.4592 1.3848 1.4005 1.4293 9.5386 10.1007 11.0071 10.3359 5.0817 5.1024 5.1156 5.1591 5.2029 5.6627 5.4260 5.4307 5.8561 5.8642 5.8882 5.9980 6.1166 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