Gaussian 09 GINC-KIMIK2068 CBGUSER 000282467 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:12,21,20,6,7,19,18,16,14,4,5,13,8,9,17,15,11,10,3,1,2/E:(4,5)(10,11)(13,14)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3/rA:43OOCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s3;s1s2;s10;s10;s11;s11;s13;s14;s15s16;s15;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24556.inp" -scrdir="/scratch/" chk=000282467.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 000282467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 8 10 9 10 4 5 8 9 6 22 23 7 24 25 7 26 27 28 29 30 31 32 33 11 12 13 14 34 35 36 15 37 16 38 17 18 17 39 19 20 40 21 41 21 42 43 1.4439 1.437 1.4434 1.4374 1.5469 1.5466 1.5438 1.5402 1.5391 1.1046 1.1012 1.5374 1.1049 1.1035 1.5419 1.1024 1.1034 1.1034 1.1025 1.1027 1.1044 1.1044 1.1037 1.5216 1.5219 1.3739 1.4279 1.1006 1.1011 1.0948 1.4302 1.0923 1.371 1.0923 1.4194 1.4315 1.4318 1.0888 1.4314 1.3723 1.0891 1.3724 1.0888 1.4261 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 8 9 4 4 4 5 5 8 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 7 7 26 5 5 5 6 6 28 1 1 1 3 3 30 2 2 2 3 3 32 1 1 1 2 2 11 10 10 13 10 10 10 34 34 35 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 10 5 8 9 8 9 9 6 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 3 30 31 30 31 31 3 32 33 32 33 33 2 11 12 11 12 12 13 14 14 34 35 36 35 36 36 15 37 37 16 38 38 17 18 18 17 39 39 16 19 19 20 40 40 21 41 41 21 42 42 20 43 43 115.9274 115.9689 105.1321 110.5232 111.4758 110.6043 112.0573 107.1049 106.3178 110.4313 112.2904 110.1292 111.6942 106.0335 106.7176 110.6921 110.6979 112.3649 110.8773 105.5611 107.2423 110.9511 110.6916 111.2056 110.5498 106.2482 107.3187 110.791 110.8628 110.6281 111.1287 106.1591 110.3792 108.9463 102.1001 112.3564 112.4631 110.0818 110.4554 101.8925 108.9464 113.0076 112.1167 109.9039 109.1413 111.7074 104.9841 111.6292 104.9143 114.013 120.7821 118.7955 120.3724 110.3011 110.27 112.4308 107.1477 108.3424 108.1737 120.3927 120.3539 119.2533 120.347 118.1398 121.5132 119.2398 121.5476 119.2126 120.5003 120.8395 118.6599 119.1429 119.1615 121.6954 120.4028 118.6384 120.9587 120.3961 118.6638 120.9401 120.3817 120.9209 118.6973 120.4452 120.8883 118.6665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 10 10 10 8 8 8 10 10 10 9 9 9 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 2 2 12 12 1 1 1 2 2 2 11 11 11 10 10 14 14 10 10 13 13 11 11 37 37 11 11 38 38 13 13 18 18 13 13 17 17 14 14 39 39 15 15 16 16 15 15 40 40 17 17 41 41 18 18 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 10 10 10 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 30 31 2 11 12 3 32 33 1 11 12 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 7 26 27 7 26 27 7 26 27 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 13 14 13 14 13 14 34 35 36 34 35 36 34 35 36 15 37 15 37 16 38 16 38 17 18 17 18 17 39 17 39 16 19 16 19 20 40 20 40 15 19 15 19 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 56.5924 -67.2237 176.3612 -53.7297 70.1966 -165.7494 -56.5749 -176.8969 66.9907 53.6899 -70.2826 165.7556 26.7856 -92.6675 149.2168 -92.5872 147.9596 29.844 148.4159 28.9627 -89.1529 -25.4817 -148.0386 95.2652 93.837 -28.7199 -145.4161 -146.7323 90.7109 -25.9853 -175.4488 -53.6259 71.2497 68.5414 -169.6357 -44.7601 -53.8336 67.9893 -167.1351 174.8297 -71.7584 53.1181 -67.6486 45.7633 170.6398 53.8156 167.2275 -67.896 -18.0421 -139.6687 102.6287 101.608 -20.0187 -137.7212 -140.8496 97.5238 -20.1788 14.5256 -106.347 136.0537 136.0275 15.1549 -102.4443 -106.1066 133.0207 15.4215 2.1878 123.1632 -119.1735 123.6546 -115.3699 2.2934 -118.5729 2.4025 120.0659 29.2107 -153.3499 151.7252 -30.8354 -89.6057 87.8337 -7.7833 110.364 -128.8283 -122.7798 -4.6325 116.1752 114.7916 -127.0611 -6.2534 178.2059 -1.717 0.8068 -179.1161 -178.1948 1.6975 -0.7446 179.1477 -0.3417 179.7124 179.582 -0.3639 0.204 179.9936 -179.6845 0.1051 -0.1903 179.9482 179.7568 -0.1047 -179.9612 0.1262 0.0929 -179.8197 0.2539 -179.8882 -179.5402 0.3177 0.0464 179.9903 -179.8115 0.1325 -0.0209 -179.9664 179.8896 -0.0559 0.0261 179.9717 -179.9165 0.0291 -0.0394 -179.9862 179.9073 -0.0394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12861 LenP2D= 41232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.48D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00268 0.00340 0.00590 0.00716 0.01185 0.01462 0.01703 0.01729 0.01733 0.01923 0.01935 0.01945 0.01971 0.02017 0.02028 0.02070 0.02083 0.02096 0.02130 0.02167 0.02237 0.02267 0.02334 0.03785 0.04012 0.04052 0.04086 0.04790 0.04836 0.04974 0.05352 0.05411 0.05501 0.05555 0.05777 0.05787 0.05843 0.06017 0.06794 0.07086 0.07135 0.07187 0.07259 0.07681 0.08606 0.08693 0.09799 0.10005 0.10847 0.11425 0.11661 0.11748 0.12550 0.12751 0.13640 0.15116 0.15944 0.15995 0.16000 0.16000 0.16000 0.16001 0.16006 0.16065 0.16084 0.17053 0.18268 0.20396 0.21130 0.22000 0.22293 0.22644 0.23720 0.24433 0.24749 0.25984 0.26524 0.26590 0.27054 0.27366 0.27953 0.28301 0.28787 0.30633 0.31483 0.33083 0.33161 0.33181 0.33206 0.33232 0.33306 0.33311 0.33350 0.33406 0.33416 0.33439 0.33492 0.33588 0.33676 0.34167 0.34410 0.34566 0.34640 0.34925 0.34944 0.34953 0.34966 0.35022 0.37068 0.37399 0.38610 0.38926 0.39126 0.39401 0.39804 0.41071 0.41564 0.42227 0.48419 0.48648 0.49819 0.49999 RFO step: Lambda=-7.66722549D-08. 1 2 0.00092929 0.00000038 0.00000050 0.00000040 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 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 A86 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.79798 2.78622 2.79832 2.78467 2.93685 2.93732 2.92759 2.91289 2.94115 2.09568 2.09080 2.94594 2.08438 2.09274 2.96273 2.08727 2.08925 2.08882 2.08736 2.09921 2.08326 2.08522 2.10100 2.91416 2.89155 2.64136 2.71234 2.08275 2.08273 2.08300 2.70839 2.07251 2.63554 2.07022 2.73881 2.71176 2.71095 2.07260 2.71012 2.63962 2.07250 2.63984 2.07263 2.70663 2.07038 2.07046 1.97792 1.96727 1.79134 1.93541 1.95569 1.94160 1.98074 1.86086 1.83455 1.89792 1.97082 1.92211 1.96833 1.86967 1.84117 1.94974 1.90276 1.97090 1.92703 1.87212 1.84555 1.94416 1.92711 1.95660 1.92941 1.86229 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0.00044 0.00047 0.00044 0.00046 0.00049 0.00052 0.00053 0.00056 0.00004 0.00044 -0.00037 0.00003 -0.00026 0.00014 0.00160 0.00145 0.00162 0.00179 0.00163 0.00181 0.00180 0.00164 0.00181 0.00023 0.00023 -0.00017 -0.00018 -0.00020 -0.00009 0.00019 0.00030 0.00004 0.00002 0.00005 0.00003 -0.00009 0.00004 -0.00019 -0.00006 0.00006 -0.00005 0.00008 -0.00003 0.00003 0.00002 0.00002 0.00000 -0.00004 0.00008 -0.00017 -0.00006 0.00003 0.00005 -0.00008 -0.00007 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00003 -0.00001 2.79798 2.78632 2.79824 2.78487 2.93686 2.93725 2.92761 2.91296 2.94117 2.09566 2.09079 2.94603 2.08438 2.09272 2.96274 2.08726 2.08923 2.08880 2.08735 2.09922 2.08326 2.08522 2.10100 2.91392 2.89177 2.64142 2.71226 2.08277 2.08270 2.08296 2.70834 2.07250 2.63557 2.07022 2.73890 2.71172 2.71091 2.07260 2.71008 2.63965 2.07250 2.63987 2.07263 2.70657 2.07038 2.07046 1.97788 1.96719 1.79141 1.93530 1.95579 1.94160 1.98070 1.86083 1.83458 1.89793 1.97087 1.92202 1.96832 1.86968 1.84127 1.94979 1.90275 1.97084 1.92696 1.87210 1.84554 1.94418 1.92705 1.95661 1.92938 1.86236 1.85365 1.93471 1.93871 1.92831 1.94940 1.86043 1.94132 1.92049 1.82050 1.91846 1.95606 1.90473 1.94250 1.82569 1.91545 1.94510 1.92816 1.90416 1.93337 1.94409 1.84213 1.93978 1.84286 1.95699 2.11027 2.08630 2.08378 1.91877 1.90280 1.92241 1.90940 1.90316 1.90721 2.11658 2.08102 2.08558 2.10615 2.06645 2.11058 2.07910 2.12918 2.07491 2.11132 2.09679 2.07508 2.06935 2.07856 2.13527 2.10809 2.07506 2.10004 2.10720 2.07539 2.10059 2.09932 2.09780 2.08607 2.09829 2.09828 2.08661 0.98771 -1.14253 3.09968 -0.94520 1.22344 -2.93172 -1.01430 -3.11691 1.12556 0.95396 -1.21713 2.94002 0.66184 -1.39595 2.81453 -1.41309 2.81230 0.73959 2.79307 0.73527 -1.33743 -0.62590 -2.77362 1.44363 1.44460 -0.70311 -2.76905 -2.74015 1.39532 -0.67062 -3.10953 -0.97811 1.14323 1.19173 -2.96003 -0.83869 -0.97617 1.15525 -3.00659 3.11186 -1.14060 0.97934 -1.15214 0.87859 2.99853 0.99147 3.02220 -1.14105 -0.44632 -2.57611 1.64110 1.59511 -0.53468 -2.60066 -2.60063 1.55277 -0.51321 0.35544 -1.73972 2.47844 2.48968 0.39452 -1.67050 -1.69785 2.49017 0.42515 0.05563 2.15494 -2.06053 2.17742 -2.00645 0.06126 -2.03025 0.06906 2.13678 0.48986 -2.73315 2.65487 -0.56814 -1.57020 1.48997 -1.04906 1.04397 3.13652 -3.09765 -1.00462 1.08793 1.07063 -3.11952 -1.02697 3.07613 -0.06338 0.01584 -3.12367 -3.07419 0.07114 -0.01277 3.13256 -0.00867 3.13339 3.13084 -0.01028 0.00248 -3.14098 3.14024 -0.00321 -0.00170 -3.14115 3.13943 -0.00001 -3.14138 0.00027 0.00069 -3.14085 0.00468 -3.13914 -3.13507 0.00430 -0.00072 3.14019 -3.14008 0.00083 -0.00065 3.14134 3.14089 -0.00031 0.00078 3.14137 -3.14012 0.00047 -0.00009 -3.14069 3.14111 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.003356 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.397691e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 8 10 9 10 4 5 8 9 6 22 23 7 24 25 7 26 27 28 29 30 31 32 33 11 12 13 14 34 35 36 15 37 16 38 17 18 17 39 19 20 40 21 41 21 42 43 1.4806 1.4744 1.4808 1.4736 1.5541 1.5544 1.5492 1.5414 1.5564 1.109 1.1064 1.5589 1.103 1.1074 1.5678 1.1045 1.1056 1.1054 1.1046 1.1109 1.1024 1.1035 1.1118 1.5421 1.5301 1.3977 1.4353 1.1021 1.1021 1.1023 1.4332 1.0967 1.3947 1.0955 1.4493 1.435 1.4346 1.0968 1.4341 1.3968 1.0967 1.3969 1.0968 1.4323 1.0956 1.0956 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A86 8 9 4 4 4 5 5 8 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 7 7 26 5 5 5 6 6 28 1 1 1 3 3 30 2 2 2 3 3 32 1 1 1 2 2 11 10 10 13 10 10 10 34 34 35 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 10 5 8 9 8 9 9 6 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 3 30 31 30 31 31 3 32 33 32 33 33 2 11 12 11 12 12 13 14 14 34 35 36 35 36 36 15 37 37 16 38 38 17 18 18 17 39 39 16 19 19 20 40 40 21 41 41 21 42 42 20 43 43 113.3266 112.7162 102.6362 110.8911 112.0529 111.2453 113.4878 106.6192 105.1119 108.7428 112.9196 110.129 112.7772 107.1244 105.4914 111.712 109.02 112.924 110.4105 107.2647 105.7425 111.3921 110.4151 112.1051 110.5469 106.7015 106.2057 110.8508 111.0814 110.483 111.6949 106.5927 111.2249 110.0369 104.3092 109.9207 112.074 109.1336 111.3027 104.6057 109.7465 111.4415 110.4734 109.1008 110.7854 111.3909 105.5416 111.1509 105.5882 112.1074 120.9126 119.532 119.391 109.9416 109.0236 110.1371 109.4053 109.0464 109.2705 121.2698 119.2393 119.4908 120.6744 118.3929 120.9323 119.1251 121.9898 118.8851 120.9672 120.1418 118.8909 118.5665 119.0944 122.3389 120.7823 118.8898 120.3279 120.7317 118.9087 120.3595 120.2828 120.1995 119.5177 120.2237 120.2272 119.5491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 10 10 10 8 8 8 10 10 10 9 9 9 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 2 2 12 12 1 1 1 2 2 2 11 11 11 10 10 14 14 10 10 13 13 11 11 37 37 11 11 38 38 13 13 18 18 13 13 17 17 14 14 39 39 15 15 16 16 15 15 40 40 17 17 41 41 18 18 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 10 10 10 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 30 31 2 11 12 3 32 33 1 11 12 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 7 26 27 7 26 27 7 26 27 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 13 14 13 14 13 14 34 35 36 34 35 36 34 35 36 15 37 15 37 16 38 16 38 17 18 17 18 17 39 17 39 16 19 16 19 20 40 20 40 15 19 15 19 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 56.593 -65.4599 177.5984 -54.1452 70.1308 -167.9674 -58.0913 -178.5605 64.5143 54.6315 -69.7813 168.4243 37.9291 -79.979 161.2666 -80.9562 161.1358 42.3813 160.0365 42.1285 -76.626 -35.8851 -158.9386 82.6915 82.7516 -40.302 -158.6718 -157.0142 79.9323 -38.4376 -178.1668 -56.0466 65.4988 68.2787 -169.601 -48.0556 -55.9363 66.1839 -172.2707 178.2978 -65.3478 56.1116 -66.0192 50.3352 171.7946 56.8025 173.157 -65.3836 -25.5626 -147.59 94.0417 91.4032 -30.6242 -148.9925 -148.9912 88.9814 -29.3868 20.3947 -99.6478 142.0368 142.6722 22.6297 -95.6857 -97.2491 142.7084 24.393 3.1628 123.444 -118.0863 124.7314 -114.9874 3.4823 -116.3548 3.9265 122.3961 28.0645 -156.6233 152.1343 -32.5535 -89.9512 85.361 -60.1987 59.7322 179.6166 -177.5851 -57.6543 62.2301 61.2398 -178.8294 -58.945 176.236 -3.6446 0.9173 -178.9633 -176.1267 4.0812 -0.7426 179.4653 -0.4995 179.5287 179.3808 -0.591 0.147 -179.9674 179.9339 -0.1806 -0.101 -179.9717 179.8717 0.001 -179.9895 0.0143 0.0386 -179.9576 0.2702 -179.8636 -179.6168 0.2495 -0.0428 179.9168 -179.9084 0.0512 -0.037 179.9872 179.9591 -0.0167 0.0454 179.9856 -179.9136 0.0266 -0.0053 -179.9459 179.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:12,21,20,6,7,19,18,16,14,4,5,13,8,9,17,15,11,10,3,1,2/E:(4,5)(10,11)(13,14)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3/rA:43OOCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s3;s1s2;s10;s10;s11;s11;s13;s14;s15s16;s15;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342113 0.000000 2.453655 2.451434 0.000000 3.813419 3.820438 1.546859 0.000000 3.034256 3.049974 1.546648 2.456413 0.000000 4.524540 4.875390 2.469670 1.539060 2.480388 0.000000 4.156702 4.522507 2.474578 2.480540 1.537359 1.541924 0.000000 1.443876 2.809511 1.543767 2.539762 2.540833 3.289035 3.309456 0.000000 2.809847 1.443410 1.540201 2.551368 2.559979 3.782925 3.783007 2.480748 0.000000 1.436961 1.437393 2.918171 4.326661 3.637975 5.329001 5.006114 2.442124 2.442647 0.000000 2.449023 2.448244 3.713498 4.809024 4.816742 6.039509 6.054584 3.059986 3.060188 1.521644 0.000000 2.347746 2.346987 4.156632 5.662335 4.443902 6.487127 5.871844 3.688971 3.688275 1.521906 2.552724 0.000000 2.832255 3.680264 4.386806 5.308041 5.547037 6.449791 6.591906 3.317340 4.106270 2.518496 1.373900 3.375230 0.000000 3.721196 2.825515 4.416399 5.350120 5.574874 6.739640 6.858161 4.156501 3.327569 2.539207 1.427925 3.371798 2.431141 0.000000 4.242436 4.844654 5.533612 6.233330 6.822435 7.469406 7.802113 4.537839 5.138016 3.837639 2.433388 4.630388 1.430216 2.819520 0.000000 4.844030 4.174643 5.514354 6.234147 6.796991 7.685649 7.985535 5.150652 4.488382 3.804569 2.428343 4.581011 2.815321 1.371013 2.458524 0.000000 5.078391 5.043520 6.020715 6.651030 7.370785 8.036886 8.432939 5.330895 5.296912 4.340043 2.819163 5.127682 2.458363 2.433603 1.419428 1.431815 0.000000 5.137559 6.128150 6.523404 7.094787 7.794945 8.211331 8.620641 5.344865 6.356160 5.015608 3.747707 5.727018 2.497383 4.250798 1.431460 3.765084 2.459096 0.000000 6.469123 6.438584 7.328680 7.809922 8.728810 9.212062 9.727164 6.639628 6.609357 5.771327 4.250339 6.514112 3.763877 3.748183 2.458381 2.500506 1.431377 2.815526 0.000000 6.465039 7.264966 7.696351 8.145258 9.036654 9.318919 9.840068 6.602942 7.432933 6.242430 4.866583 6.943144 3.746050 5.072075 2.433208 4.250843 2.819239 1.372287 2.429099 0.000000 7.044069 7.399257 8.054530 8.469628 9.458746 9.780763 10.348907 7.172962 7.543439 6.564410 5.071025 7.285791 4.248024 4.866732 2.817969 3.748705 2.433134 2.428248 1.372381 1.426076 0.000000 4.571474 4.015177 2.192208 1.104578 2.983652 2.181485 3.083073 3.437716 2.600249 4.800468 5.209416 6.129803 5.872232 5.472647 6.699060 6.313792 6.897984 7.662339 8.003682 8.624997 8.780039 0.000000 4.005159 4.299091 2.213059 1.101203 3.389684 2.198713 3.365683 2.617602 3.072818 4.552073 4.717203 5.992608 4.977096 5.267608 5.725121 5.954373 6.176715 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5.533519 7.624279 7.249821 7.337451 7.608919 4.344529 5.615975 3.530315 2.723744 4.076395 4.170962 2.952062 4.327290 0.000000 5.900532 4.896199 6.344785 7.022536 7.627033 8.478174 8.821468 6.150427 5.153964 4.735870 3.454710 5.370084 3.929641 2.164299 3.471196 1.096773 2.186608 4.665935 2.743177 4.926132 4.133473 7.131287 6.657005 7.742861 7.785735 9.226361 8.714090 9.271660 9.669457 5.548488 7.173796 5.633004 4.350157 5.682296 6.346043 4.903823 5.026267 2.508540 0.000000 4.989421 6.424014 6.535849 7.137936 7.722208 7.875918 8.264935 5.189710 6.593758 5.168806 4.128601 5.791827 2.736071 4.917719 2.186942 4.662610 3.474406 1.096720 3.936568 2.168178 3.451347 7.983752 6.542660 7.595060 8.566535 8.840879 7.396593 8.067135 9.366572 4.433316 5.449618 7.664841 6.064664 5.220614 6.678431 6.258509 2.515612 5.992728 5.619957 0.000000 7.314145 6.970637 7.996139 8.483376 9.413427 9.851167 10.402673 7.461769 7.099321 6.453090 4.937748 7.098694 4.667950 4.131781 3.475846 2.743326 2.186429 3.936638 1.096791 3.451200 2.168682 8.755447 7.855038 9.537233 9.761054 10.607560 9.841546 10.718292 11.356000 6.613908 8.319980 7.744213 6.172350 7.080475 8.167919 6.794347 5.627750 4.848471 2.515791 5.033356 0.000000 7.306619 8.340373 8.584231 9.000057 9.916704 9.885918 10.474340 7.400135 8.427118 7.228835 5.906114 7.845948 4.671074 6.194535 3.456319 5.380537 3.946320 2.165880 3.438690 1.095599 2.190445 9.720345 8.234576 9.896417 10.674988 10.752820 9.409589 10.376469 11.567948 6.490309 7.754691 9.415770 7.675941 7.319768 8.838918 8.075103 4.843764 7.275305 6.004184 2.501711 4.348238 0.000000 8.226597 8.557582 9.181345 9.565950 10.621904 10.734332 11.386381 8.314038 8.630608 7.727854 6.209238 8.365517 5.382085 5.901929 3.949047 4.675827 3.455389 3.439352 2.166319 2.190823 1.095642 10.047372 8.789377 10.703561 11.176010 11.523505 10.468651 11.512961 12.426427 7.359322 8.937378 9.449055 7.719558 8.062960 9.443548 8.289317 6.010026 6.837443 4.842774 4.348274 2.502869 2.512415 0.000000 0.6530255 0.1659382 0.1549373 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= 246 246 246 246 247 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 14535 NPrTT= 73660 LenC2= 12849 LenP2D= 41046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.68D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -886.112812059085 -886.235315130924 -0.122503071839 -886.465434477854 -0.230119346931 -886.469204483112 -0.003770005258 -886.474739433079 -0.005534949966 -886.475448060285 -0.000708627207 -886.475475559717 -0.000027499431 -886.475481217757 -0.000005658040 -886.475884863947 -0.000403646190 -886.475891703426 -0.000006839479 -886.475891502374 0.000000201052 -886.475891768944 -0.000000266570 -886.475891776182 -0.000000007238 -886.475891776506 -0.000000000324 -886.475891776509 -0.000000000003 -886.475891776562 -0.000000000054 -886.475891777 16 8.828761409484e+02 -5.431698470851e+03 1.978387657155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. 3.22704858e-02 -6.34380101e-01 4.58863739e-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 8 8 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 -0.000361638 -0.000892667 -0.027453871 -0.004344262 0.026071680 0.006804580 0.001615759 -0.003568517 0.006787233 0.001452069 0.000651089 0.004895388 0.001383430 0.009071516 -0.003989163 -0.004175512 -0.011600287 0.001858384 -0.009679917 -0.000179002 -0.006807363 -0.004033921 -0.005115120 -0.001911189 -0.001973874 -0.002251177 0.004174102 -0.000646787 0.005561725 -0.004004453 -0.009594997 0.007331707 0.006337725 0.002638424 0.013131862 -0.009300496 0.010901480 -0.010404912 -0.006316776 -0.012712832 0.006727180 -0.001848385 -0.006193511 -0.006123370 -0.014427274 0.014346973 -0.004710033 0.004076877 0.006951620 0.006346983 0.014592898 -0.014365430 0.004570209 -0.004963174 -0.009451761 0.010577655 0.007444982 0.015004435 -0.006312944 0.002963867 0.011711310 -0.010783898 -0.005807945 -0.000407799 0.002715083 0.001826188 0.003386940 -0.001406338 0.000209806 0.000325544 0.000085013 0.000470171 0.000558640 0.000632666 0.002914892 -0.000786167 -0.001503346 0.001187814 0.000363473 -0.001254583 -0.000812042 -0.000412171 -0.000836339 -0.001230336 -0.001696439 0.000599476 -0.000148694 0.000830421 -0.005262629 0.005235212 -0.001077663 -0.004823779 0.004735206 -0.001919446 -0.007357765 0.002888523 0.001754823 -0.005898707 0.004092908 0.000948609 -0.003176474 -0.000431440 -0.000702187 -0.000951409 0.002796118 0.004777362 0.001728106 0.000063258 -0.001796873 -0.000595203 -0.001999886 -0.001020462 0.001149341 0.001141723 0.001728419 0.002158232 0.004450997 -0.001608734 -0.002150972 -0.004263860 0.002095487 0.002019998 0.004482066 0.002028710 -0.003251852 -0.002972339 0.004158455 -0.000718197 0.002257769 0.027453871 0.006462045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.491241002985 -886.491269982437 -0.000028979452 -886.491269828536 0.000000153901 -886.491270124035 -0.000000295499 -886.491270139818 -0.000000015783 -886.491270142226 -0.000000002409 -886.491270142345 -0.000000000119 -886.491270142361 -0.000000000015 -886.491270142355 0.000000000005 -886.491270142 9 8.819119896624e+02 -5.401231628801e+03 1.963729018034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762713 -18.761834 -10.002279 -9.938051 -9.937867 -9.917798 -9.917465 -9.913627 -9.909305 -9.908899 -9.908606 -9.907806 -9.907601 -9.907461 -9.905121 -9.904527 -9.895256 -9.891659 -9.887743 -9.882369 -9.879868 -0.964047 -0.900273 -0.795857 -0.769275 -0.749077 -0.708862 -0.699256 -0.673768 -0.656341 -0.646107 -0.636574 -0.611424 -0.582674 -0.572403 -0.558067 -0.538953 -0.523160 -0.506405 -0.481263 -0.462855 -0.456335 -0.444109 -0.442382 -0.431112 -0.419822 -0.408070 -0.402922 -0.397258 -0.383678 -0.379110 -0.371483 -0.367729 -0.363626 -0.354462 -0.348510 -0.344262 -0.334629 -0.332809 -0.328854 -0.322608 -0.304769 -0.302316 -0.295664 -0.291398 -0.290246 -0.288999 -0.280489 -0.269968 -0.266141 -0.257643 -0.255901 -0.221313 -0.215041 -0.206616 -0.195864 -0.072046 -0.045129 -0.012331 0.037965 0.058823 0.063217 0.077387 0.089624 0.102250 0.104348 0.107181 0.108773 0.113020 0.116458 0.120755 0.130777 0.131776 0.135248 0.137771 0.141307 0.144727 0.148538 0.154612 0.156121 0.164292 0.169595 0.172999 0.179395 0.183538 0.185996 0.193207 0.195693 0.198368 0.207661 0.215017 0.216190 0.219640 0.230240 0.238238 0.241529 0.247817 0.249528 0.252678 0.265700 0.268290 0.272015 0.278084 0.280577 0.286028 0.290704 0.295849 0.305210 0.307069 0.314002 0.321215 0.325870 0.337855 0.342845 0.350153 0.352714 0.361661 0.362673 0.368147 0.369941 0.371465 0.376484 0.382825 0.386862 0.391501 0.399281 0.401278 0.404366 0.407606 0.414735 0.421033 0.430259 0.435558 0.439661 0.445584 0.451104 0.453924 0.459178 0.474134 0.480581 0.486487 0.490603 0.508628 0.515505 0.532442 0.552462 0.561132 0.571978 0.577408 0.584503 0.590779 0.608980 0.619157 0.634425 0.638288 0.645966 0.654230 0.663136 0.679366 0.700062 0.733675 0.755653 0.777833 0.797316 0.820020 0.842570 0.853064 0.885083 0.914277 0.922730 0.926928 0.937892 0.944714 0.953831 0.968119 0.980329 0.985404 1.001283 1.008791 1.021760 1.029706 1.037747 1.047973 1.051724 1.080416 1.094258 1.110583 1.118864 1.123878 1.132363 1.142076 1.158076 1.167386 1.173554 1.179622 1.187907 1.208010 1.222351 1.235458 1.242346 1.256055 1.279249 1.292362 1.312563 1.340201 1.394908 1.444294 1.461560 1.471116 1.496101 1.520106 1.771725 1.844174 22.286284 22.451612 22.473681 22.549385 22.568825 22.573633 22.592649 22.616775 22.623516 22.639645 22.650228 22.672101 22.690099 22.697860 22.702921 22.709267 22.767775 22.768897 22.802038 41.573863 41.594941 29.116692 29.116638 15.960958 15.957460 15.957529 15.953684 15.953382 15.953588 15.957970 15.955768 15.955554 15.954692 15.954052 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13241 0.85929 0.94426 0.92912 1.25336 1.02801 1.12449 0.41519 0.21010 0.35478 1.13241 0.85929 0.94450 0.92896 1.21250 1.10782 1.08524 0.37936 0.33899 0.25762 1.17436 0.81397 0.72810 0.46684 0.86449 0.85989 0.85637 -0.05155 -0.03536 -0.04713 1.17432 0.81415 0.72161 0.66457 0.88638 0.87301 0.89208 0.18953 0.13906 0.15678 1.17431 0.81416 0.72303 0.64655 0.84505 0.88589 0.92399 0.08912 0.12569 0.23032 1.17433 0.81426 0.72460 0.61647 0.87345 0.88942 0.88209 0.15129 0.15712 0.17166 1.17432 0.81426 0.72362 0.62096 0.90245 0.84158 0.90189 0.18097 0.09052 0.19938 1.17441 0.81401 0.73891 0.66999 0.91735 0.78733 0.87993 0.16122 0.12024 0.17419 1.17441 0.81400 0.73902 0.67790 0.92869 0.80825 0.84785 0.19485 0.13453 0.14036 1.17461 0.81369 0.75203 0.52555 0.81799 0.83314 0.78399 0.05380 0.04240 0.04575 1.17438 0.81387 0.75157 0.43103 0.87475 0.84603 0.87042 -0.08313 0.00471 -0.07470 1.17421 0.81417 0.72869 0.69427 0.94448 0.87907 0.90169 0.23225 0.16765 0.19346 1.17434 0.81386 0.74562 0.60695 0.89153 0.84461 0.88725 0.12128 0.24256 0.25253 1.17437 0.81398 0.74853 0.57164 0.90504 0.84742 0.86428 0.07658 0.23088 0.15656 1.17435 0.81380 0.75383 0.45224 0.89821 0.84241 0.86588 -0.06409 0.03875 -0.14405 1.17437 0.81398 0.75008 0.56885 0.90111 0.83566 0.87731 0.14554 0.16205 0.20282 1.17436 0.81383 0.75577 0.45337 0.89746 0.84257 0.86550 -0.06467 0.02514 -0.13961 1.17438 0.81401 0.75308 0.55099 0.89924 0.83452 0.87808 0.12365 0.18229 0.21387 1.17438 0.81402 0.75306 0.54598 0.88844 0.84308 0.88040 0.10172 0.19465 0.21143 1.17441 0.81414 0.75426 0.53103 0.89797 0.84318 0.86316 0.07067 0.19952 0.09592 1.17441 0.81415 0.75430 0.53395 0.90961 0.83445 0.85995 0.16576 0.12319 0.07249 0.51360 0.28229 0.51440 0.26042 0.51267 0.24173 0.51514 0.28031 0.51570 0.27156 0.51692 0.25609 0.51661 0.25839 0.51578 0.27179 0.51410 0.27740 0.51796 0.24426 0.51645 0.25605 0.51323 0.27466 0.50830 0.26251 0.50736 0.24857 0.50868 0.26285 0.51203 0.21453 0.51242 0.22122 0.51568 0.24818 0.51603 0.24254 0.51585 0.24583 0.51605 0.25596 0.51603 0.25629 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 O O 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 -0.251002 -0.246695 0.370027 -0.511479 -0.458090 -0.454690 -0.449957 -0.437584 -0.459871 0.157054 0.391074 -0.729937 -0.580543 -0.389281 0.368684 -0.431768 0.376273 -0.424103 -0.407157 -0.244254 -0.242272 0.204113 0.225172 0.245599 0.204553 0.212741 0.226990 0.225001 0.212431 0.208498 0.237781 0.227493 0.212115 0.229185 0.244072 0.228465 0.273445 0.266360 0.236139 0.241436 0.238320 0.227984 0.227679 0.00000 4.84340031e-02 -6.84362064e-01 5.07337219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1231 -1.7395 1.2895 2.1688 -115.1285 -124.6752 -121.6491 1.3452 -0.7005 4.5242 5.3558 -4.1910 -1.1648 1.3452 -0.7005 4.5242 69.4607 0.8126 9.3511 24.1654 -33.4163 30.9259 22.6177 5.0208 -10.4370 14.2648 -7235.8348 -1515.8394 -908.6596 -157.0096 36.7192 -2.9200 31.9424 -32.8432 51.4657 -1509.2180 -1373.8178 -374.5944 65.9786 -19.8191 1.6990 0 -886.4912701 4.153E-9 2.638E-5 3.9818757,-3.1158884,-0.8659873,1.0001194,-0.5207734,3.3636579 C01 [X(C19H22O2)] 0.048434 -0.6843621 0.5073372 @ -0.000020724 -0.000018590 0.000005031 -0.000067324 -0.000020170 0.000076579 -0.000035061 0.000013623 0.000008187 0.000031153 -0.000025889 -0.000030069 0.000049989 0.000003766 0.000000700 -0.000022091 -0.000020217 -0.000011264 -0.000024026 -0.000010447 -0.000024004 0.000005871 0.000011333 -0.000004748 0.000029476 0.000022931 -0.000002111 0.000151408 -0.000040379 -0.000019622 -0.000072027 0.000054801 0.000036620 -0.000019690 0.000073988 0.000021071 0.000024806 -0.000030309 0.000004435 -0.000041984 -0.000014354 -0.000011650 -0.000024567 -0.000018734 -0.000043472 0.000017118 -0.000026198 0.000002946 0.000022371 0.000022419 0.000050012 -0.000015196 0.000030340 0.000004170 -0.000027932 0.000002969 0.000001883 0.000028899 0.000011681 0.000015096 0.000003341 -0.000022870 -0.000030741 -0.000008091 -0.000024767 -0.000024767 -0.000005557 -0.000016212 -0.000015492 -0.000005472 0.000007455 -0.000001179 0.000000297 -0.000015233 -0.000004908 -0.000001007 -0.000011218 -0.000030614 0.000007472 0.000012655 -0.000025362 0.000001423 0.000014657 -0.000010572 0.000003126 -0.000003179 -0.000007238 0.000003122 0.000000177 -0.000007266 0.000004223 0.000014123 -0.000016319 0.000003614 -0.000012113 0.000009101 0.000000371 -0.000011106 0.000001850 -0.000000182 0.000025868 0.000011765 0.000010471 0.000009071 0.000021410 0.000004399 0.000004826 0.000015284 -0.000005288 0.000023284 0.000001626 0.000002757 -0.000017201 0.000033116 -0.000012016 -0.000014280 0.000018008 0.000010035 0.000015590 -0.000010481 0.000003029 -0.000019472 0.000007015 -0.000007048 0.000013335 -0.000018776 -0.000003486 0.000004047 0.000004751 260.20209999999986 AuxInfo=1/0/N:12,21,20,6,7,19,18,16,14,4,5,13,8,9,17,15,11,10,3,1,2/E:(4,5)(10,11)(13,14)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3/rA:43OOCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s3;s1s2;s10;s10;s11;s11;s13;s14;s15s16;s15;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000282467 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:12,21,20,6,7,19,18,16,14,4,5,13,8,9,17,15,11,10,3,1,2/E:(4,5)(10,11)(13,14)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3/rA:43OOCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s3;s1s2;s10;s10;s11;s11;s13;s14;s15s16;s15;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25392.inp" -scrdir="/scratch/" chk=000282467-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000066 0.133985 0.026485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.557785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.0993102249 254 592 254 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:12,21,20,6,7,19,18,16,14,4,5,13,8,9,17,15,11,10,3,1,2/E:(4,5)(10,11)(13,14)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3/rA:43OOCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s3;s1s2;s10;s10;s11;s11;s13;s14;s15s16;s15;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426386 0.000000 2.500632 2.495455 0.000000 3.871113 3.878399 1.554112 0.000000 3.088396 3.101775 1.554363 2.426563 0.000000 4.445389 4.941615 2.469573 1.556387 2.500501 0.000000 4.063292 4.580373 2.478044 2.490872 1.558926 1.567810 0.000000 1.480625 2.868335 1.549213 2.555862 2.561497 3.159203 3.194688 0.000000 2.860787 1.480806 1.541434 2.567133 2.588801 3.844305 3.853379 2.478318 0.000000 1.474405 1.473586 2.942410 4.371733 3.683390 5.302045 4.974861 2.468798 2.459582 0.000000 2.492095 2.487862 3.728455 4.849568 4.857957 5.988525 6.016557 3.076383 3.057127 1.542109 0.000000 2.392525 2.392619 4.224315 5.740222 4.557138 6.510421 5.897560 3.747876 3.743994 1.530145 2.548631 0.000000 2.871538 3.746383 4.408048 5.349852 5.595929 6.344812 6.512482 3.334559 4.112305 2.558608 1.397749 3.389397 0.000000 3.789590 2.879345 4.472150 5.439085 5.650443 6.777550 6.903780 4.204657 3.370085 2.572979 1.435307 3.356498 2.446010 0.000000 4.290772 4.922645 5.575492 6.304360 6.884875 7.386493 7.745120 4.571635 5.164710 3.885041 2.467284 4.631961 1.433218 2.846273 0.000000 4.929570 4.254877 5.597430 6.357203 6.897133 7.741178 8.051222 5.221215 4.556491 3.860182 2.459196 4.573225 2.832881 1.394666 2.479296 0.000000 5.163336 5.134091 6.100255 6.768454 7.467806 8.041122 8.455718 5.402680 5.355797 4.405162 2.865062 5.130533 2.485283 2.462123 1.449314 1.434571 0.000000 5.179032 6.209862 6.560192 7.156912 7.851499 8.084052 8.526516 5.374867 6.378255 5.066152 3.786420 5.737320 2.508478 4.281055 1.435003 3.785840 2.483753 0.000000 6.554814 6.534552 7.417161 7.942505 8.831973 9.225607 9.758230 6.716511 6.677848 5.838943 4.298883 6.513782 3.790197 3.784046 2.485681 2.513130 1.434135 2.839850 0.000000 6.537144 7.373109 7.767410 8.246472 9.124821 9.235265 9.788906 6.665667 7.487410 6.318901 4.929387 6.968532 3.781305 5.123650 2.462116 4.284946 2.850799 1.396825 2.453005 0.000000 7.133155 7.513755 8.147407 8.601916 9.566605 9.760250 10.353206 7.253852 7.618435 6.647166 5.137452 7.305106 4.286462 4.922899 2.853485 3.784348 2.460845 2.453628 1.396945 1.432285 0.000000 4.651424 4.087649 2.180068 1.108985 2.813119 2.200035 3.003979 3.484289 2.667327 4.891157 5.360280 6.223728 6.040523 5.701314 6.933297 6.612012 7.197752 7.889720 8.339069 8.911670 9.116047 0.000000 4.128835 4.316696 2.231290 1.106403 3.416444 2.231548 3.430024 2.718983 2.996464 4.600111 4.732017 6.074363 5.025388 5.276586 5.784995 5.988542 6.238411 6.527767 7.298958 7.521683 7.871390 1.782286 0.000000 2.687856 3.009276 2.213861 3.398704 1.103008 3.408372 2.233026 2.692139 3.030163 3.354336 4.732268 3.906760 5.455341 5.650666 6.834722 6.959083 7.504482 7.786918 8.911637 9.116753 9.622642 3.872710 4.282499 0.000000 3.906887 3.216016 2.182754 2.842188 1.107430 3.068448 2.204722 3.482997 2.678618 4.167430 5.345129 4.949780 6.269444 5.906946 7.518062 7.181001 7.927825 8.594004 9.285298 9.824064 10.136772 2.789246 3.903034 1.779910 0.000000 5.525789 5.801450 3.391858 2.212783 3.298949 1.104537 2.231890 4.234438 4.601666 6.304335 6.958334 7.520014 7.348924 7.637306 8.326854 8.561930 8.902151 9.018840 10.036382 10.112419 10.585217 2.403897 2.785985 4.271583 3.591388 0.000000 4.504779 5.471686 3.008853 2.201159 3.225702 1.105586 2.212931 3.163621 4.459611 5.552724 6.112965 6.769259 6.223290 7.033038 7.204117 7.900577 8.003036 7.718980 9.130436 8.858715 9.511946 3.067034 2.427133 3.936216 3.995846 1.773191 0.000000 3.999244 5.040765 3.071558 3.267337 2.208784 2.211940 1.105353 3.281225 4.524080 5.148810 6.221966 5.938144 6.544671 7.279187 7.812059 8.415072 8.682695 8.463287 9.986616 9.767954 10.468767 3.975443 4.033444 2.415731 3.052710 2.938154 2.343710 0.000000 5.044403 5.290792 3.371016 3.239973 2.211133 2.226764 1.104582 4.264184 4.571187 5.857535 6.970370 6.680007 7.554653 7.774820 8.795058 8.956491 9.447177 9.613253 10.755541 10.869687 11.397064 3.447417 4.238053 2.827387 2.382875 2.392591 2.975388 1.771788 0.000000 2.133851 3.298419 2.192437 2.768535 3.517201 3.617447 4.046291 1.110854 2.763457 2.779707 2.783003 4.190686 2.773149 3.824089 3.794240 4.606605 4.619619 4.537926 5.846970 5.756959 6.324834 3.675370 2.477147 3.772353 4.340091 4.612313 3.476741 4.182466 5.116676 0.000000 2.052901 3.843657 2.213373 2.874070 2.747435 2.914449 2.878049 1.102412 3.463640 3.365293 4.025836 4.432177 4.041667 5.244074 5.249134 6.208426 6.240672 5.831168 7.503739 7.141497 7.890201 3.923286 3.061679 2.802654 3.818621 4.009320 2.632899 2.634231 3.974219 1.803358 0.000000 3.843843 2.057781 2.199352 2.878869 2.791708 4.102393 4.048677 3.462417 1.103450 3.363010 4.006085 4.439689 5.151487 4.056337 6.141149 5.212938 6.171405 7.396909 7.443844 8.450773 8.471956 2.547392 3.473282 3.359086 2.425751 4.653408 4.916910 4.892529 4.528849 3.803133 4.348188 0.000000 3.278178 2.131049 2.193395 2.793906 3.543722 4.265814 4.614830 2.762881 1.111803 2.757094 2.744138 4.172371 3.691476 2.816905 4.505449 3.785681 4.548813 5.723660 5.788618 6.717525 6.745960 2.892733 2.805236 4.031807 3.704165 4.980443 4.742733 5.260952 5.396148 2.582481 3.808127 1.804610 0.000000 2.631232 3.365400 4.879896 6.352499 5.255675 7.028825 6.446868 4.076993 4.590780 2.169428 2.805794 1.102142 3.197721 3.787156 4.378451 4.801117 5.076642 5.285791 6.391787 6.529928 7.011404 6.965182 6.582908 4.543734 5.797657 8.088624 7.128782 6.322215 7.295171 4.423381 4.603836 5.398239 4.905295 0.000000 2.613443 2.596290 4.217031 5.771105 4.159109 6.350163 5.495327 3.931492 3.921014 2.157647 3.493321 1.102132 4.339029 4.299970 5.652714 5.586616 6.192013 6.717400 7.590059 7.990263 8.375483 6.221906 6.285125 3.336516 4.487360 7.327846 6.682944 5.497896 6.160439 4.619424 4.469382 4.467434 4.598094 1.799050 0.000000 3.367548 2.651922 4.893282 6.370159 5.283448 7.287650 6.720216 4.602397 4.091210 2.172019 2.790487 1.102274 3.794640 3.121043 4.825848 4.275284 5.031895 6.032831 6.352127 7.136898 7.275741 6.713539 6.681583 4.713858 5.498059 8.248824 7.628662 6.872432 7.447166 4.928513 5.398032 4.634047 4.417473 1.795168 1.797658 0.000000 2.510292 4.087733 4.373020 5.328540 5.412032 6.081208 6.166936 3.029462 4.439098 2.751085 2.157330 3.471807 1.096726 3.439653 2.191920 3.929533 3.479343 2.745931 4.673530 4.136435 4.932243 6.166311 5.051077 5.174735 6.230136 7.133555 5.823749 6.024260 7.238498 2.604893 3.471430 5.528707 4.202869 3.078579 4.269472 4.135086 0.000000 4.111844 2.516508 4.455502 5.459038 5.478370 6.830864 6.848894 4.533395 3.106417 2.743735 2.180747 3.389339 3.426435 1.095514 3.941509 2.171630 3.460652 5.376407 4.681058 6.197531 5.906592 5.537687 5.463272 5.500363 5.533518 7.624279 7.249821 7.337451 7.608920 4.344529 5.615975 3.530315 2.723744 4.076396 4.170962 2.952062 4.327290 0.000000 5.900531 4.896199 6.344785 7.022537 7.627034 8.478174 8.821469 6.150427 5.153964 4.735870 3.454709 5.370083 3.929641 2.164299 3.471196 1.096773 2.186609 4.665935 2.743177 4.926132 4.133474 7.131287 6.657005 7.742861 7.785734 9.226361 8.714090 9.271660 9.669457 5.548488 7.173796 5.633004 4.350157 5.682296 6.346043 4.903823 5.026267 2.508540 0.000000 4.989420 6.424014 6.535849 7.137936 7.722208 7.875919 8.264936 5.189710 6.593758 5.168806 4.128601 5.791827 2.736071 4.917719 2.186942 4.662609 3.474405 1.096719 3.936569 2.168178 3.451347 7.983751 6.542660 7.595060 8.566535 8.840878 7.396593 8.067135 9.366572 4.433316 5.449618 7.664841 6.064664 5.220614 6.678430 6.258509 2.515611 5.992728 5.619957 0.000000 7.314145 6.970637 7.996139 8.483376 9.413427 9.851167 10.402673 7.461770 7.099321 6.453090 4.937748 7.098694 4.667951 4.131781 3.475846 2.743326 2.186429 3.936638 1.096791 3.451201 2.168683 8.755446 7.855038 9.537233 9.761054 10.607559 9.841547 10.718292 11.356000 6.613907 8.319980 7.744213 6.172350 7.080475 8.167919 6.794347 5.627750 4.848471 2.515791 5.033356 0.000000 7.306619 8.340374 8.584232 9.000058 9.916705 9.885918 10.474341 7.400136 8.427119 7.228836 5.906115 7.845949 4.671075 6.194536 3.456320 5.380537 3.946320 2.165881 3.438691 1.095599 2.190445 9.720345 8.234577 9.896417 10.674988 10.752820 9.409590 10.376469 11.567948 6.490309 7.754691 9.415770 7.675941 7.319768 8.838918 8.075104 4.843765 7.275306 6.004185 2.501712 4.348239 0.000000 8.226597 8.557582 9.181345 9.565950 10.621904 10.734332 11.386381 8.314038 8.630608 7.727853 6.209238 8.365517 5.382084 5.901928 3.949047 4.675827 3.455389 3.439352 2.166318 2.190823 1.095642 10.047372 8.789377 10.703560 11.176010 11.523504 10.468651 11.512961 12.426427 7.359322 8.937378 9.449054 7.719557 8.062960 9.443547 8.289317 6.010026 6.837443 4.842774 4.348274 2.502869 2.512415 0.000000 C19H22O2 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 0 260.20209999999986 AuxInfo=1/0/N:12,21,20,6,7,19,18,16,14,4,5,13,8,9,17,15,11,10,3,1,2/E:(4,5)(10,11)(13,14)(20,21)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3/rA:43OOCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s2s3;s1s2;s10;s10;s11;s11;s13;s14;s15s16;s15;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6530255 0.1659382 0.1549373 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= 14535 NPrTT= 73660 LenC2= 12849 LenP2D= 41046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.68D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 247 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -886.149243812299 -886.261131119272 -0.111887306973 -886.477965243065 -0.216834123793 -886.481808869417 -0.003843626352 -886.490103680849 -0.008294811432 -886.490986169243 -0.000882488393 -886.491030250565 -0.000044081322 -886.491037920188 -0.000007669623 -886.491396585710 -0.000358665522 -886.491404339852 -0.000007754142 -886.491404056822 0.000000283029 -886.491404421424 -0.000000364602 -886.491404428416 -0.000000006991 -886.491404428667 -0.000000000251 -886.491404428793 -0.000000000127 -886.491404428836 -0.000000000043 -886.491404429 16 8.819113615203e+02 -5.401231000637e+03 1.963728924463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.79D+02 1.30D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 9.92D+01 1.53D+00. 129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.42D-01 5.10D-02. 129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.27D-04 8.56D-04. 71 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.59D-08 1.85D-05. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.51D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.94D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.29D-15 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.489 -33.317 179.095 8.432 20.158 173.179 453.097 -99.010 332.200 23.536 76.556 351.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6245.900S 2018-04-24T20:44:13.000+02:00 -18.76272 -18.76186 -10.00229 -9.93807 -9.93788 -9.91779 -9.91746 -9.91363 -9.90932 -9.90890 -9.90860 -9.90780 -9.90760 -9.90746 -9.90512 -9.90452 -9.89527 -9.89167 -9.88774 -9.88237 -9.87986 -0.96406 -0.90027 -0.79585 -0.76928 -0.74908 -0.70886 -0.69925 -0.67377 -0.65634 -0.64610 -0.63658 -0.61142 -0.58267 -0.57240 -0.55806 -0.53895 -0.52316 -0.50641 -0.48126 -0.46285 -0.45634 -0.44411 -0.44239 -0.43112 -0.41982 -0.40808 -0.40292 -0.39725 -0.38368 -0.37911 -0.37148 -0.36773 -0.36362 -0.35446 -0.34851 -0.34426 -0.33463 -0.33281 -0.32885 -0.32261 -0.30477 -0.30231 -0.29567 -0.29140 -0.29024 -0.28900 -0.28049 -0.26997 -0.26615 -0.25764 -0.25590 -0.22131 -0.21504 -0.20662 -0.19586 -0.07204 -0.04513 -0.01233 0.03796 0.05882 0.06321 0.07738 0.08963 0.10225 0.10434 0.10717 0.10877 0.11301 0.11646 0.12076 0.13078 0.13178 0.13525 0.13777 0.14131 0.14473 0.14853 0.15461 0.15611 0.16429 0.16960 0.17299 0.17940 0.18354 0.18600 0.19321 0.19569 0.19836 0.20766 0.21502 0.21620 0.21965 0.23024 0.23823 0.24151 0.24782 0.24954 0.25268 0.26570 0.26829 0.27202 0.27808 0.28058 0.28603 0.29071 0.29585 0.30522 0.30707 0.31400 0.32122 0.32588 0.33786 0.34284 0.35014 0.35271 0.36166 0.36267 0.36814 0.36994 0.37146 0.37649 0.38283 0.38687 0.39150 0.39930 0.40127 0.40436 0.40760 0.41474 0.42104 0.43026 0.43556 0.43966 0.44558 0.45110 0.45392 0.45917 0.47412 0.48058 0.48648 0.49059 0.50861 0.51550 0.53244 0.55246 0.56112 0.57195 0.57740 0.58449 0.59076 0.60891 0.61910 0.63442 0.63827 0.64595 0.65409 0.66307 0.67936 0.70006 0.73368 0.75565 0.77784 0.79732 0.82002 0.84253 0.85305 0.88508 0.91428 0.92273 0.92693 0.93789 0.94471 0.95383 0.96812 0.98034 0.98540 1.00128 1.00880 1.02175 1.02970 1.03775 1.04796 1.05173 1.08042 1.09425 1.11058 1.11887 1.12388 1.13237 1.14207 1.15807 1.16739 1.17357 1.17962 1.18790 1.20800 1.22235 1.23546 1.24233 1.25605 1.27924 1.29238 1.31255 1.34019 1.39490 1.44429 1.46156 1.47111 1.49610 1.52011 1.77174 1.84416 22.28629 22.45160 22.47368 22.54938 22.56883 22.57363 22.59265 22.61676 22.62351 22.63964 22.65024 22.67210 22.69010 22.69786 22.70292 22.70926 22.76778 22.76890 22.80204 41.57385 41.59492 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 O O 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 -0.250900 -0.246553 0.369167 -0.511267 -0.457754 -0.454832 -0.449904 -0.437258 -0.459982 0.156680 0.391257 -0.729921 -0.580536 -0.389297 0.368693 -0.431748 0.376300 -0.424083 -0.407157 -0.244274 -0.242288 0.204125 0.225179 0.245580 0.204537 0.212761 0.227030 0.225001 0.212430 0.208489 0.237754 0.227511 0.212209 0.229178 0.244056 0.228462 0.273450 0.266349 0.236135 0.241437 0.238312 0.227989 0.227687 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 O O C C C C C C C C C C C C C C C C C C C -0.250900 -0.246553 0.369167 -0.081964 -0.007637 -0.015041 -0.012473 0.008985 -0.020261 0.156680 0.391257 -0.028226 -0.307087 -0.122948 0.368693 -0.195612 0.376300 -0.182647 -0.168845 -0.016286 -0.014601 0.00000 5.34001695e-02 -7.17089565e-01 4.59598245e-01 2.75489052e+02 -3.33166550e+01 1.79095080e+02 8.43154958e+00 2.01583859e+01 1.73179004e+02 -17.6471 -0.0002 0.0005 0.0006 4.1818 5.9730 22.6012 34.9666 45.0243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3999 34.6732 44.1823 74.1630 90.8168 125.6060 143.2387 183.1221 189.2926 199.4386 213.3793 248.1719 286.7834 287.3361 316.0169 356.9367 362.8948 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