Gaussian 09 GINC-KIMIK2021 CBGUSER 000196181 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.12239999999986 0 1 AuxInfo=1/0/N:22,21,20,16,19,17,18,14,15,12,13,11,10,9,8,7,5,6,2,3,4,1/rA:42OOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s4;s1;s2s3s12;s5s12;s6s11;s2s11;s3s14;s7s15;s4s18;s8s13;s9s17;s10s19;s12;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25491.inp" -scrdir="/scratch/" chk=000196181.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 000196181 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 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 11 12 13 16 13 17 11 19 14 37 15 38 18 39 20 40 21 41 22 42 15 16 13 14 23 20 17 24 18 25 26 27 21 28 19 29 22 30 31 32 33 34 35 36 1.4307 1.4278 1.4423 1.4359 1.4286 1.4624 1.4383 1.4547 1.4282 0.9813 1.426 0.984 1.4287 0.9845 1.4246 0.9927 1.4283 0.9875 1.4301 0.98 1.5555 1.5289 1.5541 1.5548 1.1148 1.5404 1.5436 1.1122 1.5471 1.1157 1.1079 1.1113 1.535 1.113 1.5477 1.111 1.5349 1.1118 1.1097 1.1057 1.1116 1.1049 1.1048 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 13 11 14 15 18 20 21 22 1 1 1 4 4 15 1 1 1 13 13 14 2 2 2 3 3 12 5 5 5 12 12 17 6 6 6 11 11 18 2 2 2 11 11 26 3 3 3 14 14 21 7 7 7 15 15 19 4 4 4 18 18 22 8 8 8 13 13 31 9 9 9 17 17 33 10 10 10 19 19 35 1 2 3 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 16 17 19 37 38 39 40 41 42 4 15 16 15 16 16 13 14 23 14 23 23 3 12 20 12 20 20 12 17 24 17 24 24 11 18 25 18 25 25 11 26 27 26 27 27 14 21 28 21 28 28 15 19 29 19 29 29 18 22 30 22 30 30 13 31 32 31 32 32 17 33 34 33 34 34 19 35 36 35 36 36 117.5129 116.4076 110.1175 111.4404 110.3938 110.1813 110.0404 109.415 109.1488 110.6772 107.5278 103.4225 111.5415 107.9819 109.3556 116.5374 115.2182 111.3314 101.8418 104.8039 112.4884 111.3747 102.4628 113.5188 109.003 105.3778 106.5059 118.4133 110.3392 105.5256 110.2237 105.3401 111.0774 114.0985 106.643 109.7075 111.5613 105.466 111.6484 111.5287 111.7888 102.6538 109.1231 112.1005 110.4695 110.4408 106.1052 107.8911 103.2107 112.418 113.2179 113.1624 105.5617 110.0806 109.9399 105.5647 111.864 113.4681 107.0722 104.9698 106.8688 114.2994 110.7902 112.2555 110.2811 109.71 103.7267 110.3 112.8677 109.7549 109.7889 109.6496 103.5541 110.7953 112.2206 110.5867 108.5892 111.3971 103.8057 111.2815 112.8037 108.7524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 16 16 16 13 13 13 17 17 17 13 13 13 19 19 19 11 11 11 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 15 15 15 1 1 1 14 14 14 23 23 23 1 1 1 13 13 13 23 23 23 2 2 2 3 3 3 12 12 12 5 5 5 12 12 12 24 24 24 6 6 6 11 11 11 25 25 25 3 3 3 14 14 14 28 28 28 7 7 7 15 15 15 29 29 29 4 4 4 18 18 18 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 12 12 12 13 13 13 16 16 16 13 13 13 17 17 17 11 11 11 19 19 19 14 14 14 15 15 15 18 18 18 20 20 20 21 21 21 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 4 15 16 13 14 23 3 12 20 11 26 27 2 12 20 14 21 28 1 15 16 18 22 30 12 17 24 11 18 25 15 19 29 13 31 32 17 33 34 19 35 36 6 18 25 6 18 25 6 18 25 2 26 27 2 26 27 2 26 27 2 3 20 2 3 20 2 3 20 5 17 24 5 17 24 5 17 24 8 31 32 8 31 32 8 31 32 3 21 28 3 21 28 3 21 28 7 19 29 7 19 29 7 19 29 9 33 34 9 33 34 9 33 34 4 22 30 4 22 30 4 22 30 10 35 36 10 35 36 10 35 36 71.7218 -174.1856 -48.1685 39.4207 -79.7305 161.4756 155.0762 41.9739 -92.351 -51.5271 -171.8593 70.9673 -88.7041 30.2848 156.8835 -25.0238 95.6613 -144.3161 101.5785 -9.4261 -137.1518 15.7157 137.5668 -103.0434 76.7599 -169.9241 -46.2854 -151.2032 95.0485 -29.0535 169.246 -77.2777 48.4317 -52.7373 68.9492 -173.8509 -59.6146 62.3311 -179.6254 -80.7631 42.1292 158.9906 128.8945 -114.4967 6.7998 -117.3405 -0.7318 120.5647 6.1346 122.7434 -115.9602 52.7174 167.3594 -69.0046 -66.0889 48.5531 172.1891 171.1475 -74.2106 49.4255 -34.3453 -145.6785 95.3868 88.3625 -22.9706 -141.9053 -150.4786 98.1882 -20.7465 -113.1876 133.3778 9.3583 121.6206 8.186 -115.8335 -0.2693 -113.7038 122.2766 15.0369 -106.2993 130.5302 124.9202 3.584 -119.5865 -116.7352 121.9286 -1.2418 -107.7585 134.5305 4.7417 9.0028 -108.7082 121.5031 131.0907 13.3797 -116.409 -119.2194 124.1944 0.3315 126.276 9.6898 -114.1731 4.9017 -111.6845 124.4525 66.3499 -54.9098 -179.0655 -177.0025 61.7379 -62.4178 -47.1852 -168.4449 67.3995 -128.842 115.3635 -12.6552 -15.3677 -131.1622 100.8191 107.4775 -8.317 -136.3357 165.7524 42.7904 -79.7587 -77.237 159.801 37.2518 50.0325 -72.9295 164.5213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13358 LenP2D= 42590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.37D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00140 0.00162 0.00427 0.00475 0.00481 0.00802 0.00915 0.01052 0.01132 0.01224 0.01277 0.01317 0.01568 0.01972 0.02957 0.03163 0.03577 0.03639 0.04148 0.04292 0.04523 0.04664 0.04926 0.05132 0.05207 0.05227 0.05356 0.05362 0.05521 0.05613 0.05689 0.05798 0.05871 0.05932 0.05954 0.06015 0.06139 0.06214 0.06253 0.06443 0.06655 0.07002 0.07694 0.08142 0.09042 0.09845 0.10785 0.11375 0.11407 0.11706 0.11797 0.11975 0.12674 0.13089 0.13361 0.13532 0.13934 0.14201 0.14558 0.15496 0.15733 0.15999 0.16041 0.16122 0.16230 0.16647 0.17068 0.17567 0.18488 0.19120 0.19690 0.21315 0.21947 0.23174 0.23768 0.24455 0.25517 0.26281 0.26892 0.27139 0.27709 0.28855 0.29574 0.30339 0.31135 0.31987 0.32072 0.32180 0.32309 0.32395 0.32429 0.32515 0.32572 0.32631 0.32852 0.32881 0.32992 0.33147 0.33251 0.33459 0.33870 0.34569 0.35523 0.37519 0.37831 0.39951 0.40323 0.40863 0.41106 0.41430 0.42102 0.42329 0.44523 0.49673 0.50025 0.50591 0.50746 0.51104 0.51445 RFO step: Lambda=-3.55038553D-08. 1 2 3 0.00176696 0.00000137 0.00000000 0.00000072 0.00000020 0.00000020 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 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 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 2.77948 2.78446 2.84370 2.79739 2.71494 2.85895 2.81634 2.80675 2.76997 1.87210 2.75397 1.87045 2.74694 1.88116 2.75758 1.88216 2.76309 1.87661 2.80488 1.86893 2.94413 2.89697 2.91548 2.94273 2.08777 2.90480 2.91288 2.08993 2.90672 2.09474 2.07725 2.08689 2.89758 2.08369 2.91656 2.10148 2.89181 2.10075 2.08450 2.09837 2.09675 2.08607 2.09025 2.08243 2.02948 1.96426 1.90085 1.86915 1.89743 1.89166 1.85547 1.86705 1.86688 1.91465 1.92505 1.83394 1.94236 1.84985 1.89866 2.01093 2.00692 2.01138 1.81612 1.81350 1.91792 1.89710 1.85881 1.89463 1.90640 1.82687 1.92044 2.04695 1.96308 1.88675 1.94097 1.82143 1.90030 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-0.00022 -0.00007 -0.00007 -0.00011 -0.00014 -0.00013 -0.00017 0.00009 0.00004 0.00011 0.00009 0.00004 0.00011 0.00012 0.00007 0.00013 -0.00030 -0.00031 -0.00038 -0.00023 -0.00025 -0.00031 -0.00032 -0.00033 -0.00039 2.77936 2.78456 2.84346 2.79729 2.71506 2.85884 2.81640 2.80670 2.77008 1.87210 2.75399 1.87043 2.74703 1.88118 2.75766 1.88217 2.76314 1.87661 2.80494 1.86894 2.94408 2.89698 2.91553 2.94276 2.08777 2.90470 2.91292 2.08994 2.90675 2.09474 2.07723 2.08690 2.89759 2.08367 2.91656 2.10147 2.89180 2.10077 2.08450 2.09836 2.09672 2.08608 2.09025 2.08242 2.02950 1.96423 1.90073 1.86913 1.89747 1.89171 1.85549 1.86726 1.86692 1.91457 1.92505 1.83405 1.94231 1.84986 1.89851 2.01100 2.00690 2.01123 1.81614 1.81374 1.91784 1.89708 1.85878 1.89489 1.90647 1.82684 1.92039 2.04675 1.96297 1.88672 1.94095 1.82154 1.90029 1.94858 1.91678 1.99128 1.94433 1.82455 1.88839 1.89245 1.94877 1.83744 1.94227 1.92670 1.90152 1.90632 1.85466 1.88313 1.84201 2.00544 1.93112 1.93751 1.91734 2.00293 1.94680 1.78584 1.90331 1.89948 1.79246 1.90997 1.92861 1.97678 1.91232 1.93869 1.94791 1.87792 1.92699 1.90309 1.90593 1.90120 1.93208 1.94341 1.84596 1.91016 1.91733 1.91403 1.88312 1.94553 1.84935 1.95672 1.92440 1.90179 1.31261 -2.98405 -0.79619 0.79405 -1.31547 2.89251 2.93105 0.97246 -1.27876 -1.03473 -3.12577 1.09425 -1.46096 0.54423 2.75798 -0.26319 1.89615 -2.31461 1.66543 -0.31101 -2.48298 0.64831 2.75289 -1.39015 1.23371 -3.04779 -0.90287 -3.07671 1.16498 -0.98483 -3.03696 -1.03670 1.13363 0.39830 2.48544 -1.72499 -0.92700 1.20214 -3.00296 -1.58539 0.57023 2.63678 1.95028 -2.18958 -0.17536 -2.29427 -0.15095 1.86327 -0.19398 1.94934 -2.31963 0.90628 2.94392 -1.24599 -1.21802 0.81961 2.91289 2.99173 -1.25382 0.83945 -0.84216 -2.82192 1.32800 1.37224 -0.60752 -2.74078 -2.88366 1.41977 -0.71350 -1.59308 2.64918 0.56629 2.47842 0.43749 -1.64540 0.43661 -1.60432 2.59597 -0.71782 -2.79003 1.41760 1.31678 -0.75542 -2.83097 -2.88215 1.32883 -0.74672 -2.21845 1.98374 -0.22724 -0.12545 -2.20644 1.86576 1.92447 -0.15652 -2.36751 -1.52284 2.62545 0.61571 2.66625 0.53136 -1.47838 0.65487 -1.48002 2.79343 0.98080 -1.16771 3.01306 3.04586 0.89735 -1.20506 -1.02961 3.10506 1.00265 -2.79973 1.42552 -0.74967 -0.72418 -2.78213 1.32587 1.28834 -0.76960 -2.94479 -2.99141 1.14297 -0.97923 -1.00317 3.13120 1.00900 1.15765 -0.99116 -3.11336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.009090 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094208e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 11 12 13 16 13 17 11 19 14 37 15 38 18 39 20 40 21 41 22 42 15 16 13 14 23 20 17 24 18 25 26 27 21 28 19 29 22 30 31 32 33 34 35 36 1.4708 1.4735 1.5048 1.4803 1.4367 1.5129 1.4903 1.4853 1.4658 0.9907 1.4573 0.9898 1.4536 0.9955 1.4593 0.996 1.4622 0.9931 1.4843 0.989 1.558 1.533 1.5428 1.5572 1.1048 1.5372 1.5414 1.1059 1.5382 1.1085 1.0992 1.1043 1.5333 1.1026 1.5434 1.1121 1.5303 1.1117 1.1031 1.1104 1.1096 1.1039 1.1061 1.102 -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 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 11 13 13 11 14 15 18 20 21 22 1 1 1 4 4 15 1 1 1 13 13 14 2 2 2 3 3 12 5 5 5 12 12 17 6 6 6 11 11 18 2 2 2 11 11 26 3 3 3 14 14 21 7 7 7 15 15 19 4 4 4 18 18 22 8 8 8 13 13 31 9 9 9 17 17 33 10 10 10 19 19 35 1 2 3 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 16 17 19 37 38 39 40 41 42 4 15 16 15 16 16 13 14 23 14 23 23 3 12 20 12 20 20 12 17 24 17 24 24 11 18 25 18 25 25 11 26 27 26 27 27 14 21 28 21 28 28 15 19 29 19 29 29 18 22 30 22 30 30 13 31 32 31 32 32 17 33 34 33 34 34 19 35 36 35 36 36 116.2808 112.5437 108.9106 107.0947 108.715 108.3839 106.3107 106.974 106.9645 109.7012 110.2972 105.0771 111.2888 105.9885 108.7852 115.2179 114.9878 115.2437 104.056 103.9058 109.8889 108.696 106.5017 108.5544 109.2289 104.6722 110.0332 117.2818 112.4759 108.103 111.2096 104.3602 108.8791 111.6413 109.8295 114.0915 111.4004 104.5374 108.1919 108.4311 111.672 105.2741 111.2776 110.3852 108.9465 109.227 106.2605 107.8866 105.5451 114.9109 110.6419 111.0127 109.8547 114.7621 111.5442 102.3205 109.0511 108.83 102.6977 109.4322 110.5005 113.2617 109.5704 111.0796 111.6081 107.5905 110.4087 109.0361 109.2057 108.9343 110.7007 111.3492 105.7664 109.4438 109.8566 109.6634 107.8921 111.4725 105.9654 112.11 110.2594 108.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 16 16 16 13 13 13 17 17 17 13 13 13 19 19 19 11 11 11 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 15 15 15 1 1 1 14 14 14 23 23 23 1 1 1 13 13 13 23 23 23 2 2 2 3 3 3 12 12 12 5 5 5 12 12 12 24 24 24 6 6 6 11 11 11 25 25 25 3 3 3 14 14 14 28 28 28 7 7 7 15 15 15 29 29 29 4 4 4 18 18 18 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 12 12 12 13 13 13 16 16 16 13 13 13 17 17 17 11 11 11 19 19 19 14 14 14 15 15 15 18 18 18 20 20 20 21 21 21 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 4 15 16 13 14 23 3 12 20 11 26 27 2 12 20 14 21 28 1 15 16 18 22 30 12 17 24 11 18 25 15 19 29 13 31 32 17 33 34 19 35 36 6 18 25 6 18 25 6 18 25 2 26 27 2 26 27 2 26 27 2 3 20 2 3 20 2 3 20 5 17 24 5 17 24 5 17 24 8 31 32 8 31 32 8 31 32 3 21 28 3 21 28 3 21 28 7 19 29 7 19 29 7 19 29 9 33 34 9 33 34 9 33 34 4 22 30 4 22 30 4 22 30 10 35 36 10 35 36 10 35 75.2358 -170.9491 -45.6014 45.5259 -75.3298 165.7641 167.9415 55.7262 -73.2606 -59.2616 -179.0679 62.7231 -83.7296 31.1445 158.0001 -14.9816 108.7411 -132.5168 95.4177 -17.8154 -142.2595 37.1458 157.728 -79.6508 70.6557 -174.6592 -51.7673 -176.3142 66.715 -56.4611 -174.0005 -59.3931 64.9571 22.7875 142.3651 -98.8738 -53.1059 68.8846 -172.0527 -90.8953 32.6092 151.0166 111.7372 -125.4575 -10.0519 -131.4613 -8.656 106.7496 -11.1163 111.689 -132.9054 51.886 168.635 -71.431 -69.8346 46.9144 166.8483 171.3638 -71.8872 48.0468 -48.2922 -161.7203 76.0398 78.5849 -34.8433 -157.0831 -165.264 81.3079 -40.932 -91.1872 151.8743 32.5414 142.0961 25.1576 -94.1753 25.1099 -91.8286 148.8386 -41.1224 -159.842 81.2321 75.4536 -43.2661 -162.1919 -165.1142 76.1661 -42.7597 -127.2274 113.5498 -13.1362 -7.3021 -126.5249 106.7891 110.144 -9.0788 -135.7648 -87.2355 150.4417 35.295 152.7757 30.4529 -84.6938 37.5375 -84.7853 160.068 56.2062 -66.8946 172.6486 174.5192 51.4185 -69.0383 -58.9847 177.9146 57.4577 -160.4177 81.6735 -42.9591 -41.4977 -159.4065 75.9608 73.81 -44.0988 -168.7314 -171.378 65.5053 -56.0844 -57.4642 179.4191 57.8294 66.3466 -56.7701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.12239999999986 AuxInfo=1/0/N:22,21,20,16,19,17,18,14,15,12,13,11,10,9,8,7,5,6,2,3,4,1/rA:42OOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s4;s1;s2s3s12;s5s12;s6s11;s2s11;s3s14;s7s15;s4s18;s8s13;s9s17;s10s19;s12;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844788 0.000000 3.600367 2.238360 0.000000 2.314096 2.932072 4.068027 0.000000 3.401834 4.504049 3.237781 4.225791 0.000000 3.385640 4.080185 6.043517 3.354592 6.709133 0.000000 3.887493 5.916177 7.161915 3.486077 6.276000 3.363697 0.000000 4.004483 2.528788 3.422159 5.123280 5.768964 4.904788 7.349876 0.000000 5.479876 3.785363 2.886601 4.611527 4.658648 7.320565 8.052734 5.749633 0.000000 5.595217 6.383454 7.453350 3.620158 6.933464 5.269640 3.606113 8.620585 6.950530 0.000000 1.430686 2.455444 3.951734 1.438302 4.408878 2.392410 3.476079 4.091820 5.280046 4.723544 0.000000 1.427790 2.506793 2.373486 2.960217 2.449629 4.596633 5.213675 3.604225 4.616679 6.425173 2.443913 0.000000 2.518819 1.442255 1.428590 3.465072 3.486330 4.809554 6.223105 2.433839 3.969194 7.065014 2.897849 1.554056 0.000000 2.463959 3.206228 2.402888 2.944430 1.428159 5.552171 5.511769 4.858169 3.803992 5.988831 3.177666 1.554813 2.463190 0.000000 2.345117 3.870571 5.473804 2.422728 5.550017 1.426008 2.370763 5.062598 6.772427 4.559218 1.555488 3.703227 4.320712 4.490887 0.000000 2.447622 1.435883 3.544239 2.421579 5.101377 2.651049 4.827637 2.990411 4.919672 5.683807 1.528938 2.873165 2.446211 3.776049 2.623415 0.000000 3.587140 2.968438 1.462397 3.613027 2.366997 6.282910 6.719994 4.707959 2.425010 6.635485 3.955187 2.463769 2.369936 1.543647 5.455635 4.016978 0.000000 3.342321 4.788667 6.268425 2.415265 5.981941 2.432030 1.428706 6.411065 7.001993 3.144328 2.469080 4.615475 5.344362 4.951570 1.547057 3.650891 5.928779 0.000000 3.193859 4.346310 5.476066 1.454736 5.065382 3.499161 2.440262 6.414615 5.782291 2.408421 2.390527 4.124803 4.860370 4.001226 2.464471 3.593464 4.861985 1.547676 0.000000 3.495132 2.428965 2.379971 4.841431 4.528702 5.391035 7.243316 1.424555 5.095125 8.457331 3.976670 2.658232 1.540430 3.808732 5.161483 3.255464 3.662076 6.420887 6.188953 0.000000 4.208004 3.076374 2.423660 3.311843 3.598961 6.238819 6.692384 5.307644 1.428251 5.853842 4.058265 3.475659 3.194081 2.558597 5.527912 4.008762 1.535018 5.719315 4.478755 4.583766 0.000000 4.551661 4.990006 6.157813 2.371872 6.069766 4.364233 3.534658 7.275439 5.752663 1.430060 3.545615 5.292818 5.758485 4.949677 3.695072 4.349767 5.465585 2.589664 1.534913 7.144091 4.653863 0.000000 1.983617 3.422539 2.988128 3.951325 2.475894 5.182955 5.673383 3.848390 5.488410 7.290845 3.285846 1.114838 2.232334 2.218966 4.282840 3.743671 3.186056 5.297094 4.967002 2.765743 4.423739 6.247998 0.000000 2.498715 3.545138 3.264384 2.264728 2.091578 5.235432 4.737334 5.512919 4.028286 4.933202 2.905712 2.213166 3.197573 1.112167 4.065168 3.804634 2.240919 4.203354 3.078516 4.646947 2.629428 3.986981 2.979955 0.000000 2.330719 4.471313 5.823304 3.194208 5.494688 2.108912 2.366321 5.290870 7.438279 5.269169 2.223653 3.745776 4.604472 4.661941 1.115654 3.348358 5.821051 2.214683 3.173096 5.283122 6.145362 4.563117 4.041399 4.334626 0.000000 3.405394 1.996546 4.169588 2.630482 5.901082 2.763958 5.070845 3.688363 4.936267 5.375478 2.199940 3.851521 3.314270 4.505405 3.030901 1.107910 4.554899 3.729041 3.639288 4.133145 4.170032 4.014401 4.796566 4.376034 3.969492 0.000000 2.798173 2.083823 4.088107 3.384895 5.696817 2.493611 5.183435 2.459854 5.828002 6.540531 2.181995 3.288899 2.801239 4.494445 2.821549 1.111323 4.799051 4.133229 4.412153 3.079613 4.989578 5.272825 3.903371 4.653785 3.324195 1.822774 0.000000 4.503482 3.969632 2.030081 4.664181 2.392934 7.364191 7.651555 5.413919 2.649060 7.497463 5.023339 3.259940 3.195359 2.230727 6.497293 5.093185 1.112970 6.950103 5.834979 4.230598 2.222378 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 1.13228 0.85935 0.93560 0.92415 1.01439 1.34046 1.10222 0.19518 0.47719 0.28153 1.13234 0.85933 0.94134 0.90276 1.01607 1.33714 1.09014 0.19261 0.47036 0.31292 1.13236 0.85930 0.94417 0.91121 1.15817 0.97107 1.30351 0.34140 0.16864 0.48398 1.13231 0.85935 0.93453 0.93342 1.09752 1.03147 1.31558 0.31814 0.22324 0.46491 1.13230 0.85947 0.94273 0.91079 1.14346 1.32614 0.99208 0.39124 0.51710 0.22659 1.13227 0.85954 0.93935 0.91368 1.21749 1.08978 1.16203 0.42041 0.30576 0.40420 1.13229 0.85950 0.94225 0.90952 1.13464 1.22275 1.10522 0.33737 0.42294 0.37876 1.13228 0.85957 0.94233 0.89228 1.30095 1.16589 0.99805 0.48951 0.42620 0.21464 1.13229 0.85954 0.94328 0.88977 1.12604 1.11873 1.21724 0.35463 0.34871 0.44304 1.13228 0.85957 0.94267 0.89093 1.12592 1.06634 1.27175 0.39526 0.27459 0.46841 1.17453 0.81377 0.76706 0.42981 0.90332 0.77432 0.79542 0.00648 -0.03354 -0.01115 1.17441 0.81383 0.74800 0.55864 0.72565 0.90172 0.94275 0.05627 0.08991 0.25529 1.17451 0.81378 0.76443 0.40932 0.78926 0.88662 0.79852 0.00231 -0.01096 0.02151 1.17440 0.81397 0.74555 0.57200 0.92386 0.87951 0.76576 0.16706 0.11158 -0.02295 1.17441 0.81391 0.74361 0.63654 0.86930 0.80527 0.89130 0.08771 0.09224 0.15381 1.17433 0.81406 0.74489 0.61900 0.71506 0.95640 0.94815 0.04629 0.18584 0.19302 1.17446 0.81387 0.75231 0.55770 0.91403 0.73469 0.90470 0.18972 0.00829 0.07345 1.17443 0.81401 0.74983 0.55979 0.86950 0.88653 0.80845 0.15256 0.05401 0.06869 1.17448 0.81386 0.75356 0.53921 0.72341 0.89068 0.93667 0.05678 0.06643 0.09016 1.17435 0.81415 0.74397 0.63883 0.92742 0.81212 0.87556 0.17912 0.10979 0.16390 1.17438 0.81419 0.74722 0.60025 0.81933 0.96363 0.82157 0.08339 0.23108 0.10168 1.17439 0.81415 0.74803 0.63391 0.82966 0.85580 0.91319 0.14518 0.18917 0.12354 0.50834 0.21634 0.50968 0.22664 0.50339 0.20125 0.50965 0.25419 0.50447 0.23769 0.50686 0.21695 0.51123 0.23179 0.51257 0.25250 0.51065 0.25676 0.51598 0.26412 0.50871 0.24286 0.51626 0.28198 0.51499 0.25587 0.51402 0.25841 0.49290 0.16512 0.48721 0.14938 0.48794 0.15958 0.47979 0.15418 0.48571 0.16532 0.49232 0.15963 5.1487 -0.3134 -1.9371 5.5099 -133.4366 -130.2109 -130.3982 -5.8826 -0.8586 7.1788 -2.0881 1.1377 0.9504 -5.8826 -0.8586 7.1788 51.8359 -78.2725 -9.2511 69.1767 45.4490 -10.8087 -10.8674 14.6184 -26.1081 1.8449 -4407.3603 -2349.6438 -1011.7927 233.6845 -179.3560 256.1561 127.6260 -30.7136 162.3671 -1139.4546 -1034.7842 -578.7022 140.9093 -43.1850 7.9346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.12239999999986 AuxInfo=1/0/N:22,21,20,16,19,17,18,14,15,12,13,11,10,9,8,7,5,6,2,3,4,1/rA:42OOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s4;s1;s2s3s12;s5s12;s6s11;s2s11;s3s14;s7s15;s4s18;s8s13;s9s17;s10s19;s12;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876582 0.000000 3.692820 2.357273 0.000000 2.430081 3.016053 4.525789 0.000000 3.350531 4.472663 3.515362 4.139202 0.000000 3.356695 4.169475 6.135368 3.549443 6.639437 0.000000 4.429246 6.106478 7.805559 3.686401 6.860317 3.219250 0.000000 4.480644 2.749689 3.054585 5.578480 6.084742 5.319907 8.030938 0.000000 5.892596 4.061076 2.842099 5.659203 4.706245 8.125504 9.330939 5.235498 0.000000 5.608117 6.690488 8.201090 3.744546 6.841091 5.422861 2.960485 9.209389 8.844293 0.000000 1.470837 2.493500 4.164452 1.490345 4.324559 2.468093 3.698803 4.572065 5.973375 4.770942 0.000000 1.473474 2.474318 2.359480 3.119123 2.513717 4.581603 5.827784 3.879995 4.706176 6.608873 2.500734 0.000000 2.544003 1.504822 1.436686 3.695507 3.670197 4.750746 6.638062 2.478772 4.036916 7.423407 2.969729 1.542803 0.000000 2.559915 3.034267 2.443522 3.128603 1.465805 5.649332 6.306318 4.908040 3.862529 6.379291 3.249589 1.557224 2.441301 0.000000 2.404735 3.903811 5.646449 2.434645 5.488941 1.457338 2.449033 5.597000 7.526628 4.388896 1.557966 3.785144 4.355187 4.636378 0.000000 2.480078 1.480313 3.688210 2.458190 5.058274 2.718684 4.856490 3.415997 5.459727 5.849694 1.533010 2.885595 2.482719 3.725521 2.610089 0.000000 3.756411 3.036858 1.512890 4.180972 2.434898 6.581382 7.626844 4.505755 2.464558 7.572156 4.269559 2.447777 2.400368 1.541432 5.783133 4.221350 0.000000 3.478582 4.737889 6.546998 2.365536 5.991287 2.513929 1.453620 6.829236 7.976340 2.930798 2.448729 4.770223 5.415081 5.213730 1.538168 3.523104 6.412284 0.000000 3.198123 4.450229 5.921699 1.485266 4.889158 3.687365 2.524756 6.888859 7.025471 2.437312 2.393429 4.216631 5.039307 4.219800 2.400226 3.638658 5.465493 1.543376 0.000000 3.317468 2.480112 2.437199 4.874109 4.881355 4.870188 7.282743 1.459251 5.130527 8.523455 3.795978 2.630044 1.537152 3.850761 4.859627 3.079275 3.739896 6.165029 6.111416 0.000000 4.716139 3.341398 2.462701 4.348631 3.522431 7.106978 8.011990 5.142325 1.462163 7.487693 4.802580 3.651017 3.354223 2.591947 6.339933 4.576060 1.533332 6.702598 5.656216 4.731280 0.000000 4.616804 5.357219 6.825249 2.461728 5.733036 4.889446 3.283307 7.976466 7.371976 1.484280 3.719322 5.433737 6.137146 5.106192 3.784233 4.690082 6.191229 2.566956 1.530281 7.331894 6.032884 0.000000 2.045104 3.424796 2.790086 4.096875 2.544057 5.168484 6.401339 4.189157 5.302186 7.384645 3.369638 1.104802 2.181871 2.179103 4.416200 3.807501 2.947144 5.510390 5.023293 2.771738 4.367067 6.309366 0.000000 2.643692 3.014371 3.134516 2.292329 2.131818 5.339369 5.663975 5.364674 4.056870 5.406837 2.872538 2.182329 2.964984 1.105941 4.232603 3.484450 2.203749 4.519777 3.366882 4.452356 2.627197 4.079888 3.035417 0.000000 2.325805 4.534310 5.930275 3.064036 5.321732 2.128729 2.523982 6.003666 8.004514 4.741984 2.175854 3.796994 4.645253 4.726441 1.108491 3.400053 6.012556 2.161680 2.830297 5.060199 6.775319 4.305588 4.177316 4.476819 0.000000 3.422114 2.063242 4.410798 2.608887 5.822595 2.910691 4.871207 4.053706 5.707176 5.589571 2.175407 3.864123 3.392764 4.451280 2.966504 1.099232 4.851796 3.481900 3.680250 4.012104 4.880911 4.439361 4.848728 3.996527 3.957713 0.000000 2.817970 2.144141 4.115952 3.402345 5.706506 2.379161 5.130539 3.017855 6.196422 6.586474 2.160792 3.303134 2.778742 4.453399 2.763888 1.104333 4.912485 3.962665 4.396419 2.784048 5.436385 5.560770 3.999545 4.395040 3.427638 1.796489 0.000000 4.490111 4.056208 2.097329 5.154126 2.428365 7.509545 8.482358 5.115111 2.731340 8.412842 5.214556 3.099240 3.177798 2.188647 6.678389 5.240759 1.102643 7.341714 6.348018 4.291613 2.186189 7.075003 3.244344 3.017904 6.782852 5.927842 5.848597 0.000000 4.181271 4.786670 6.834340 2.706339 6.704617 2.611949 2.130003 6.890106 8.058004 3.086828 2.887963 5.350325 5.727850 5.761969 2.172397 3.527035 6.785808 1.112058 2.174077 6.449789 6.876925 2.691165 6.197920 4.995749 3.059255 3.147291 3.979919 7.791318 0.000000 3.108145 4.965212 6.088956 2.144371 4.441394 4.190838 2.681301 7.279774 7.329601 2.754814 2.815846 4.138866 5.248067 4.093890 2.761715 4.263462 5.509859 2.183400 1.111670 6.313702 5.902452 2.191179 4.757061 3.374782 2.747715 4.529220 4.940725 6.254622 3.088949 0.000000 3.927835 3.407655 2.562647 5.699210 4.897638 5.824445 8.113510 2.078241 5.280338 9.344155 4.676503 3.010826 2.164642 4.117107 5.733878 4.129647 3.854406 7.058532 6.911902 1.103069 5.016975 8.152797 2.779964 4.922458 5.783783 5.084548 3.858628 4.124472 7.432148 6.984374 0.000000 2.973454 2.900826 3.369063 4.778009 5.185077 4.114634 6.647283 2.119555 6.092607 8.229655 3.473518 2.770995 2.172286 4.234093 4.230569 2.946897 4.483214 5.662869 5.832540 1.110409 5.524313 7.171660 2.821503 4.746834 4.324083 3.942479 2.366512 5.069565 6.008406 5.993825 1.801294 0.000000 4.415035 2.739094 2.754927 3.627026 3.974587 6.378269 7.309774 4.925795 2.133133 6.760370 4.175176 3.622708 3.233760 2.781582 5.678853 3.841612 2.171377 5.941618 4.976335 4.639055 1.109551 5.279700 4.539485 2.462103 6.259590 3.964364 4.789333 3.096406 5.987794 5.404040 5.157414 5.328776 0.000000 5.254069 4.284839 3.427386 4.674454 3.483890 7.764932 8.265773 6.219139 2.057586 7.400595 5.372568 4.272107 4.281370 2.921474 6.849101 5.379739 2.172459 7.030022 5.805574 5.711896 1.103901 5.993598 4.929133 2.807045 7.230429 5.638608 6.308231 2.508911 7.251577 5.956044 5.949610 6.446254 1.809419 0.000000 4.901242 5.552206 6.703794 2.789085 5.319794 5.764777 4.251288 8.252822 6.935758 2.151403 4.211562 5.473813 6.230449 4.835856 4.569900 5.162471 5.853277 3.535590 2.199871 7.563014 5.581634 1.106113 6.332159 3.769990 5.004676 4.982307 6.127916 6.653020 3.737071 2.542998 8.298759 7.533890 4.937937 5.358621 0.000000 5.031297 5.218913 6.914284 2.683938 6.350868 4.853067 3.701744 7.833202 7.292675 2.077790 3.890976 5.789056 6.230943 5.517577 4.005823 4.531559 6.410349 2.806364 2.173466 7.383775 6.068309 1.101973 6.760365 4.470218 4.751222 4.032958 5.413856 7.376552 2.476578 3.103609 8.286543 7.269860 5.174892 6.118131 1.797223 0.000000 3.174680 4.859748 4.286242 3.941238 0.990671 6.372581 6.223287 6.595755 5.573455 6.251401 4.168839 2.777782 4.165188 2.015409 5.112502 5.169954 3.299093 5.513514 4.407787 5.327495 4.292769 5.292665 2.785077 2.348389 4.818147 5.922577 5.802090 3.411233 6.332802 3.780289 5.424653 5.439949 4.576004 4.200139 4.920113 6.040570 0.000000 4.099424 5.157734 7.082099 4.296508 7.376510 0.989798 2.996577 6.188018 9.100037 5.554088 3.325433 5.414328 5.684372 6.487576 2.003345 3.707683 7.499628 2.749299 4.138209 5.727631 8.051398 5.278658 5.911327 6.163354 2.366934 3.836500 3.321050 8.402677 2.864693 4.555035 6.635822 4.883498 7.323815 8.670663 6.233062 5.282453 7.016186 0.000000 5.150801 6.687002 8.385496 4.028324 7.269684 4.081421 0.995465 8.790226 9.667295 2.230689 4.359066 6.477710 7.304625 6.761099 3.292853 5.501806 8.075745 1.979077 2.678828 8.069217 8.323139 2.952187 7.105114 6.004946 3.446776 5.388656 5.896191 8.935001 2.394233 2.867351 8.910277 7.504607 7.592892 8.473446 3.916227 3.384267 6.606449 3.878133 0.000000 4.404465 2.134595 2.975431 5.060509 6.044219 5.057652 7.684618 0.995995 4.797314 8.649183 4.214634 3.876107 2.409116 4.729282 5.315155 2.881569 4.305273 6.396031 6.417444 1.992493 4.678827 7.377211 4.429674 5.003451 5.883654 3.325361 2.686312 5.068063 6.337460 6.930517 2.817805 2.619955 4.294115 5.764253 7.652335 7.133773 6.549391 5.977016 8.374043 0.000000 5.726234 3.635153 2.369393 5.728789 4.980150 7.796544 9.331750 4.390107 0.993060 9.131556 5.809120 4.517257 3.566866 3.997978 7.350672 5.098426 2.566291 7.954924 7.167661 4.447879 1.992843 7.655988 5.081228 4.306169 7.844599 5.391734 5.701703 2.910348 8.008363 7.515266 4.590042 5.468504 2.431176 2.870502 7.350752 7.530123 5.850466 8.782551 9.750935 3.989196 0.000000 5.886155 7.217726 8.510067 4.209228 6.742110 6.089659 3.432180 9.748706 9.120348 0.988993 5.263201 6.837708 7.803101 6.490536 4.929711 6.469012 7.748891 3.578227 2.874751 8.952547 7.720898 2.042284 7.526801 5.553312 5.099605 6.324325 7.220492 8.496775 3.938117 2.824217 9.695860 8.669568 7.104927 7.519793 2.291654 2.865836 6.070714 6.205548 2.706314 9.237935 9.476264 0.000000 0.4243078 0.1882461 0.1553903 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13147 LenP2D= 41603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.88D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1219.57377168445 -1219.60451157786 -0.030739893418 -1219.93915986341 -0.334648285549 -1219.95170991059 -0.012550047180 -1219.95585850424 -0.004148593648 -1219.95608438197 -0.000225877726 -1219.95609835762 -0.000013975655 -1219.95608377792 0.000014579704 -1219.95608406443 -0.000000286515 -1219.95608444669 -0.000000382260 -1219.95608455040 -0.000000103710 -1219.95608455619 -0.000000005786 -1219.95608455672 -0.000000000527 -1219.95608455674 -0.000000000021 -1219.95608455676 -0.000000000020 -1219.95608456 15 1.215892184361e+03 -7.262992577378e+03 2.628272975704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02563997e+00 -1.23313881e-01 -7.62115336e-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 8 8 8 8 8 8 8 8 8 8 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 0.012907652 0.019287047 -0.019856738 -0.000724701 -0.008006025 0.011485473 -0.021674214 0.009374656 -0.006615125 -0.007315684 -0.002533558 0.018700330 -0.014346255 -0.011763110 -0.021853811 0.007465451 0.024849701 0.013286338 0.018791002 0.000008992 -0.022283277 0.007915713 0.025688028 0.015896800 -0.020642240 -0.005625551 0.019030085 0.026628424 -0.013517847 0.000029432 0.006822363 0.004803670 -0.003624228 -0.005453676 -0.002520050 0.000279883 -0.016908055 -0.002832793 -0.007878723 -0.007742754 -0.002967559 0.004154660 -0.003470258 -0.006112018 0.009997332 0.016444104 0.015965309 0.009128806 0.009972132 -0.011402054 0.001698106 -0.006785136 -0.006591295 -0.008065911 -0.003910129 -0.003589485 0.013640865 -0.006463218 0.006455869 -0.010700344 0.007087551 -0.004350551 -0.001996560 -0.004659984 0.004437068 0.002528141 -0.007727747 -0.005471182 0.008877353 -0.004214824 0.006082741 0.003834314 -0.002897404 -0.009056036 0.005203296 0.006177274 0.002835132 -0.007382187 0.004535790 -0.004908804 0.000219169 0.010977698 -0.004790861 0.001511373 -0.008215318 0.000861147 0.002598886 0.007319190 -0.000816336 0.001405209 0.001108480 -0.006295333 -0.003831168 -0.002353534 -0.005209210 -0.000151066 0.000968331 -0.003555418 -0.007849882 0.002728412 0.001939395 -0.004787430 -0.004189965 0.002020678 -0.000466276 -0.006079075 0.003243979 -0.003727312 0.004824263 -0.000119737 -0.006144320 0.002289243 0.002308896 0.000926485 0.002799329 -0.004035590 -0.000001204 -0.000248976 -0.000918130 -0.002611341 -0.000402839 0.002749876 -0.000490853 -0.001336413 -0.005923649 -0.004114582 0.026628424 0.009263415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.99578051243 -1219.99579762364 -0.000017111211 -1219.99579702381 0.000000599832 -1219.99579797027 -0.000000946463 -1219.99579797642 -0.000000006152 -1219.99579798383 -0.000000007407 -1219.99579798412 -0.000000000292 -1219.99579798408 0.000000000038 -1219.99579798 8 1.214724868993e+03 -7.145196334225e+03 2.569539713760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804786 -18.804197 -18.800187 -18.793913 -18.790791 -18.788489 -18.780178 -18.779291 -18.753446 -18.747864 -10.034027 -10.023513 -9.981686 -9.980477 -9.980331 -9.978860 -9.976165 -9.969584 -9.965140 -9.960162 -9.952288 -9.940174 -1.012454 -0.990874 -0.969068 -0.961393 -0.950934 -0.949295 -0.944003 -0.935137 -0.919955 -0.914936 -0.748353 -0.733418 -0.721201 -0.702521 -0.666075 -0.646880 -0.618034 -0.592163 -0.573069 -0.568128 -0.545018 -0.521616 -0.515611 -0.506021 -0.489723 -0.486339 -0.476031 -0.463615 -0.456900 -0.449202 -0.443558 -0.437296 -0.422943 -0.419059 -0.411219 -0.401174 -0.397212 -0.389504 -0.386786 -0.382273 -0.375732 -0.373885 -0.362904 -0.348388 -0.340452 -0.339544 -0.326563 -0.318968 -0.315715 -0.307545 -0.300467 -0.286314 -0.280951 -0.271733 -0.268218 -0.264513 -0.256186 -0.250004 -0.249164 -0.240417 -0.234009 -0.225795 -0.213419 -0.208080 -0.026955 -0.000244 0.006476 0.018100 0.031440 0.041693 0.049601 0.056428 0.068942 0.076491 0.078591 0.084979 0.087355 0.093167 0.096511 0.100918 0.105923 0.111786 0.112019 0.125826 0.128520 0.131305 0.132498 0.137654 0.140187 0.150375 0.153403 0.158182 0.164046 0.167852 0.176381 0.182525 0.183136 0.187224 0.196405 0.199639 0.209311 0.216666 0.224013 0.229889 0.238292 0.242012 0.245387 0.262873 0.273516 0.283296 0.302099 0.303434 0.310795 0.318660 0.323674 0.334134 0.337267 0.342013 0.346335 0.354409 0.362965 0.366698 0.373181 0.374830 0.389325 0.394163 0.400834 0.405945 0.406679 0.416329 0.417657 0.430350 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 1.13241 0.85927 0.94475 0.92962 0.98754 1.32362 1.09748 0.20041 0.47748 0.30968 1.13246 0.85924 0.94719 0.92962 0.98276 1.31466 1.09292 0.20538 0.46818 0.33840 1.13242 0.85925 0.94736 0.93131 1.10784 0.98179 1.31396 0.30809 0.21217 0.47553 1.13244 0.85924 0.94509 0.94617 1.08428 1.04782 1.26277 0.31814 0.27027 0.42912 1.13236 0.85943 0.94679 0.91752 1.11187 1.25480 1.06911 0.35063 0.47544 0.32423 1.13232 0.85949 0.94213 0.92338 1.12648 1.04505 1.27607 0.35403 0.32095 0.47722 1.13233 0.85947 0.94349 0.91691 1.03871 1.19652 1.21031 0.29284 0.40826 0.44405 1.13235 0.85948 0.94754 0.90422 1.29135 1.19112 0.95602 0.49352 0.44938 0.20810 1.13236 0.85948 0.94777 0.90405 1.09446 1.06830 1.27381 0.36996 0.29169 0.49761 1.13235 0.85954 0.94430 0.91242 1.04413 1.19166 1.19873 0.35293 0.41062 0.41229 1.17461 0.81374 0.76098 0.46328 0.88210 0.76748 0.78774 -0.01038 0.00392 0.03185 1.17443 0.81386 0.74434 0.57570 0.71443 0.89116 0.95452 0.05985 0.07667 0.24583 1.17458 0.81379 0.75919 0.45221 0.75238 0.91294 0.78252 0.01993 0.02180 0.07596 1.17439 0.81401 0.73942 0.58260 0.93642 0.84306 0.78441 0.17576 0.09618 0.00236 1.17439 0.81394 0.73700 0.61411 0.87196 0.75068 0.94304 0.08836 0.03791 0.17286 1.17435 0.81406 0.74302 0.64351 0.72062 0.94322 0.94638 0.05043 0.16581 0.20500 1.17448 0.81389 0.75076 0.55544 0.92213 0.69217 0.92751 0.14477 0.00939 0.10629 1.17442 0.81401 0.74295 0.54702 0.78375 0.88611 0.89117 0.06066 0.08585 0.15318 1.17445 0.81392 0.74643 0.54683 0.72390 0.89905 0.92686 0.06253 0.01358 0.13248 1.17435 0.81417 0.74145 0.62034 0.96363 0.83627 0.80641 0.20154 0.09805 0.08354 1.17440 0.81422 0.74595 0.60379 0.79584 0.94710 0.85063 0.09660 0.19376 0.11273 1.17442 0.81415 0.74511 0.64689 0.71560 0.93179 0.93559 0.06191 0.19944 0.18012 0.51002 0.20978 0.50961 0.20988 0.50765 0.22211 0.51135 0.24241 0.50874 0.22850 0.51135 0.21739 0.51067 0.25784 0.51331 0.25980 0.51110 0.25037 0.51348 0.28630 0.51119 0.27191 0.51429 0.26442 0.51389 0.25685 0.51305 0.24752 0.48800 0.16427 0.48225 0.14732 0.47338 0.16656 0.47653 0.15667 0.48143 0.16135 0.48603 0.15312 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 O O O O O O O O O O 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 -0.262249 -0.270820 -0.269723 -0.295330 -0.442179 -0.457126 -0.442885 -0.433079 -0.439504 -0.458980 0.324687 -0.250785 0.234704 -0.148624 -0.204242 -0.406397 -0.096825 -0.139113 -0.040033 -0.339745 -0.335014 -0.405023 0.280204 0.280508 0.270247 0.246233 0.262756 0.271263 0.231485 0.226888 0.238522 0.200224 0.216903 0.221295 0.229258 0.239424 0.347733 0.370424 0.360057 0.366799 0.357221 0.360845 0.00000 2.77215958e+00 -1.12195983e+00 -9.38152434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0461 -2.8517 -2.3845 7.9666 -147.7918 -130.4246 -131.2510 -8.0953 5.5683 3.5407 -11.3026 6.0645 5.2381 -8.0953 5.5683 3.5407 100.8416 -107.5009 -5.6511 99.4745 -10.0059 -42.1696 13.5329 6.2566 -31.2123 14.5554 -6048.4373 -2349.1056 -863.7812 51.7392 195.4905 237.7985 0.4727 151.5418 81.9381 -1340.4222 -1190.9011 -524.5984 130.1194 21.3407 -21.7677 0 -1219.995798 6.892E-9 1.519E-5 -8.4032343,4.5088395,3.8943948,-6.0186937,4.1398796,2.6323958 C01 [X(C12H20O10)] 2.7721596 -1.1219598 -0.9381524 @ 0.000039105 0.000003516 0.000000679 -0.000039370 -0.000009937 -0.000042830 -0.000011501 -0.000005564 -0.000009347 -0.000013223 0.000006278 0.000008996 -0.000008043 -0.000009283 -0.000008652 -0.000011049 0.000020543 -0.000001985 0.000008106 -0.000000565 -0.000015144 -0.000007760 0.000006254 0.000020936 -0.000009493 0.000000861 0.000000916 0.000003555 -0.000001560 0.000013443 -0.000010538 -0.000002969 -0.000013786 -0.000042917 -0.000016189 -0.000005993 0.000067249 0.000011453 0.000061315 0.000012402 0.000002745 -0.000001738 -0.000006111 -0.000024711 -0.000009473 0.000012007 0.000014585 -0.000006048 -0.000009092 0.000018872 0.000012646 0.000003288 0.000009358 -0.000005291 -0.000011682 -0.000007786 -0.000000135 -0.000032018 -0.000011774 -0.000063336 0.000018590 0.000000723 0.000010454 0.000003896 0.000006049 0.000000015 -0.000006072 -0.000002704 0.000000771 0.000003213 -0.000002002 0.000004304 -0.000000149 -0.000005590 -0.000001561 -0.000006107 0.000014321 -0.000000801 -0.000002958 0.000004023 0.000004914 0.000003465 -0.000004981 0.000004746 -0.000000088 0.000000346 -0.000002263 0.000004199 -0.000000293 0.000003176 0.000013868 -0.000000237 -0.000007556 0.000002560 -0.000025822 -0.000008775 0.000004503 0.000003835 0.000003483 -0.000000587 0.000003699 0.000009381 0.000003349 0.000000205 0.000011203 -0.000000436 0.000010168 -0.000000459 0.000004324 -0.000008039 0.000006593 0.000004369 -0.000001213 -0.000003748 0.000006965 -0.000000588 0.000007527 0.000009182 0.000002191 0.000023488 0.000004012 0.000000440 0.000004416 -0.000003010 0.000001342 -0.000004481 304.12239999999986 AuxInfo=1/0/N:22,21,20,16,19,17,18,14,15,12,13,11,10,9,8,7,5,6,2,3,4,1/rA:42OOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s4;s1;s2s3s12;s5s12;s6s11;s2s11;s3s14;s7s15;s4s18;s8s13;s9s17;s10s19;s12;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000196181 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H20O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.12239999999986 0 1 AuxInfo=1/0/N:22,21,20,16,19,17,18,14,15,12,13,11,10,9,8,7,5,6,2,3,4,1/rA:42OOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s4;s1;s2s3s12;s5s12;s6s11;s2s11;s3s14;s7s15;s4s18;s8s13;s9s17;s10s19;s12;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7071.inp" -scrdir="/scratch/" chk=000196181-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 000196181 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 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 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 (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| 0.000356 0.000074 0.051586 0.016599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.915851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.9359401436 260 608 260 86 86 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 42 42 42 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 0 304.12239999999986 AuxInfo=1/0/N:22,21,20,16,19,17,18,14,15,12,13,11,10,9,8,7,5,6,2,3,4,1/rA:42OOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s4;s1;s2s3s12;s5s12;s6s11;s2s11;s3s14;s7s15;s4s18;s8s13;s9s17;s10s19;s12;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876582 0.000000 3.692821 2.357273 0.000000 2.430080 3.016053 4.525789 0.000000 3.350531 4.472663 3.515362 4.139202 0.000000 3.356695 4.169475 6.135368 3.549443 6.639438 0.000000 4.429246 6.106477 7.805559 3.686401 6.860318 3.219250 0.000000 4.480645 2.749690 3.054585 5.578480 6.084742 5.319907 8.030938 0.000000 5.892597 4.061076 2.842098 5.659203 4.706245 8.125505 9.330939 5.235498 0.000000 5.608117 6.690488 8.201090 3.744546 6.841091 5.422862 2.960484 9.209389 8.844293 0.000000 1.470837 2.493499 4.164452 1.490345 4.324559 2.468094 3.698804 4.572064 5.973375 4.770942 0.000000 1.473475 2.474318 2.359480 3.119122 2.513717 4.581602 5.827783 3.879995 4.706176 6.608873 2.500733 0.000000 2.544003 1.504822 1.436686 3.695507 3.670197 4.750747 6.638063 2.478772 4.036916 7.423407 2.969729 1.542804 0.000000 2.559916 3.034267 2.443522 3.128603 1.465804 5.649333 6.306318 4.908040 3.862529 6.379292 3.249589 1.557224 2.441301 0.000000 2.404735 3.903810 5.646448 2.434644 5.488941 1.457338 2.449033 5.596999 7.526627 4.388896 1.557965 3.785144 4.355187 4.636378 0.000000 2.480078 1.480313 3.688210 2.458190 5.058274 2.718684 4.856490 3.415996 5.459727 5.849694 1.533010 2.885595 2.482719 3.725522 2.610089 0.000000 3.756412 3.036858 1.512890 4.180972 2.434898 6.581382 7.626844 4.505755 2.464558 7.572156 4.269558 2.447777 2.400368 1.541431 5.783133 4.221350 0.000000 3.478582 4.737889 6.546999 2.365536 5.991287 2.513930 1.453620 6.829236 7.976340 2.930798 2.448730 4.770223 5.415082 5.213731 1.538168 3.523105 6.412284 0.000000 3.198123 4.450229 5.921699 1.485266 4.889158 3.687365 2.524755 6.888859 7.025471 2.437312 2.393429 4.216631 5.039307 4.219800 2.400226 3.638658 5.465493 1.543376 0.000000 3.317468 2.480112 2.437200 4.874109 4.881355 4.870188 7.282743 1.459250 5.130527 8.523455 3.795978 2.630044 1.537152 3.850761 4.859627 3.079274 3.739896 6.165030 6.111416 0.000000 4.716140 3.341398 2.462701 4.348630 3.522430 7.106978 8.011989 5.142325 1.462163 7.487692 4.802580 3.651017 3.354223 2.591947 6.339932 4.576060 1.533332 6.702597 5.656215 4.731280 0.000000 4.616805 5.357220 6.825250 2.461729 5.733037 4.889447 3.283307 7.976466 7.371976 1.484279 3.719323 5.433737 6.137147 5.106193 3.784234 4.690083 6.191230 2.566957 1.530281 7.331894 6.032884 0.000000 2.045105 3.424796 2.790086 4.096875 2.544056 5.168484 6.401339 4.189158 5.302186 7.384646 3.369638 1.104803 2.181871 2.179102 4.416200 3.807502 2.947144 5.510391 5.023293 2.771738 4.367066 6.309367 0.000000 2.643692 3.014370 3.134515 2.292328 2.131819 5.339369 5.663974 5.364674 4.056870 5.406837 2.872537 2.182329 2.964983 1.105941 4.232602 3.484450 2.203749 4.519776 3.366881 4.452356 2.627197 4.079888 3.035417 0.000000 2.325804 4.534309 5.930275 3.064036 5.321732 2.128729 2.523982 6.003666 8.004514 4.741984 2.175855 3.796993 4.645254 4.726441 1.108492 3.400053 6.012556 2.161680 2.830297 5.060199 6.775319 4.305588 4.177316 4.476818 0.000000 3.422114 2.063242 4.410798 2.608887 5.822595 2.910692 4.871207 4.053706 5.707176 5.589571 2.175407 3.864123 3.392764 4.451281 2.966504 1.099231 4.851796 3.481901 3.680250 4.012104 4.880911 4.439362 4.848728 3.996526 3.957713 0.000000 2.817970 2.144141 4.115953 3.402345 5.706506 2.379161 5.130539 3.017855 6.196422 6.586474 2.160792 3.303134 2.778743 4.453399 2.763887 1.104333 4.912485 3.962666 4.396419 2.784048 5.436386 5.560771 3.999545 4.395040 3.427638 1.796489 0.000000 4.490112 4.056208 2.097329 5.154126 2.428365 7.509546 8.482358 5.115112 2.731340 8.412842 5.214556 3.099241 3.177798 2.188646 6.678389 5.240760 1.102643 7.341714 6.348018 4.291614 2.186190 7.075004 3.244344 3.017905 6.782852 5.927842 5.848598 0.000000 4.181271 4.786669 6.834339 2.706338 6.704617 2.611949 2.130003 6.890106 8.058004 3.086828 2.887963 5.350324 5.727850 5.761969 2.172397 3.527035 6.785808 1.112058 2.174077 6.449789 6.876924 2.691165 6.197920 4.995748 3.059255 3.147291 3.979919 7.791317 0.000000 3.108145 4.965212 6.088956 2.144370 4.441394 4.190839 2.681301 7.279773 7.329600 2.754815 2.815847 4.138866 5.248067 4.093890 2.761715 4.263463 5.509858 2.183401 1.111670 6.313702 5.902452 2.191180 4.757061 3.374781 2.747715 4.529221 4.940725 6.254622 3.088950 0.000000 3.927835 3.407655 2.562648 5.699210 4.897638 5.824445 8.113510 2.078241 5.280338 9.344155 4.676502 3.010826 2.164642 4.117107 5.733878 4.129647 3.854406 7.058532 6.911902 1.103069 5.016975 8.152798 2.779964 4.922458 5.783783 5.084548 3.858628 4.124473 7.432148 6.984374 0.000000 2.973454 2.900826 3.369064 4.778009 5.185078 4.114633 6.647283 2.119555 6.092608 8.229655 3.473517 2.770995 2.172287 4.234094 4.230569 2.946897 4.483215 5.662870 5.832540 1.110410 5.524313 7.171660 2.821504 4.746834 4.324083 3.942479 2.366512 5.069566 6.008405 5.993825 1.801295 0.000000 4.415036 2.739094 2.754927 3.627027 3.974587 6.378270 7.309773 4.925795 2.133133 6.760370 4.175176 3.622708 3.233760 2.781582 5.678852 3.841612 2.171377 5.941618 4.976335 4.639055 1.109550 5.279700 4.539485 2.462102 6.259590 3.964365 4.789333 3.096406 5.987793 5.404040 5.157414 5.328777 0.000000 5.254069 4.284839 3.427386 4.674454 3.483889 7.764933 8.265773 6.219138 2.057586 7.400595 5.372568 4.272108 4.281370 2.921474 6.849101 5.379739 2.172459 7.030022 5.805574 5.711896 1.103900 5.993599 4.929132 2.807045 7.230430 5.638608 6.308231 2.508911 7.251577 5.956044 5.949609 6.446255 1.809419 0.000000 4.901243 5.552206 6.703794 2.789085 5.319795 5.764778 4.251288 8.252822 6.935757 2.151403 4.211562 5.473813 6.230449 4.835856 4.569900 5.162472 5.853277 3.535590 2.199871 7.563014 5.581634 1.106113 6.332159 3.769990 5.004676 4.982307 6.127916 6.653020 3.737071 2.542998 8.298759 7.533891 4.937937 5.358621 0.000000 5.031297 5.218913 6.914284 2.683938 6.350868 4.853068 3.701744 7.833202 7.292675 2.077790 3.890977 5.789056 6.230943 5.517578 4.005823 4.531560 6.410350 2.806364 2.173466 7.383775 6.068309 1.101972 6.760366 4.470218 4.751222 4.032959 5.413856 7.376552 2.476578 3.103610 8.286544 7.269861 5.174892 6.118132 1.797223 0.000000 3.174680 4.859748 4.286241 3.941238 0.990671 6.372581 6.223287 6.595755 5.573454 6.251402 4.168839 2.777782 4.165187 2.015409 5.112502 5.169954 3.299092 5.513514 4.407787 5.327494 4.292768 5.292665 2.785076 2.348390 4.818146 5.922576 5.802089 3.411232 6.332802 3.780288 5.424653 5.439949 4.576004 4.200139 4.920113 6.040571 0.000000 4.099423 5.157734 7.082099 4.296508 7.376510 0.989797 2.996577 6.188018 9.100037 5.554088 3.325434 5.414327 5.684372 6.487577 2.003345 3.707682 7.499628 2.749299 4.138209 5.727631 8.051398 5.278658 5.911328 6.163353 2.366934 3.836500 3.321049 8.402677 2.864693 4.555036 6.635822 4.883498 7.323815 8.670664 6.233062 5.282454 7.016187 0.000000 5.150801 6.687002 8.385496 4.028324 7.269685 4.081421 0.995465 8.790226 9.667296 2.230690 4.359067 6.477710 7.304625 6.761100 3.292854 5.501807 8.075745 1.979076 2.678829 8.069218 8.323139 2.952187 7.105114 6.004946 3.446777 5.388656 5.896191 8.935001 2.394233 2.867351 8.910277 7.504607 7.592893 8.473447 3.916227 3.384266 6.606450 3.878133 0.000000 4.404465 2.134596 2.975431 5.060509 6.044219 5.057653 7.684619 0.995995 4.797315 8.649183 4.214634 3.876107 2.409116 4.729282 5.315154 2.881569 4.305273 6.396032 6.417444 1.992492 4.678828 7.377212 4.429675 5.003452 5.883654 3.325361 2.686313 5.068063 6.337460 6.930517 2.817804 2.619956 4.294116 5.764254 7.652336 7.133774 6.549391 5.977016 8.374044 0.000000 5.726234 3.635154 2.369392 5.728789 4.980149 7.796545 9.331750 4.390107 0.993060 9.131556 5.809120 4.517257 3.566866 3.997978 7.350672 5.098426 2.566290 7.954924 7.167661 4.447879 1.992844 7.655988 5.081227 4.306169 7.844599 5.391734 5.701704 2.910348 8.008362 7.515265 4.590042 5.468505 2.431176 2.870502 7.350752 7.530124 5.850465 8.782551 9.750935 3.989196 0.000000 5.886155 7.217725 8.510066 4.209228 6.742110 6.089659 3.432179 9.748706 9.120348 0.988994 5.263201 6.837707 7.803101 6.490536 4.929711 6.469012 7.748890 3.578226 2.874751 8.952547 7.720897 2.042284 7.526801 5.553311 5.099605 6.324325 7.220492 8.496774 3.938117 2.824217 9.695860 8.669567 7.104927 7.519793 2.291654 2.865835 6.070714 6.205548 2.706314 9.237935 9.476263 0.000000 C12H20O10 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 0 304.12239999999986 AuxInfo=1/0/N:22,21,20,16,19,17,18,14,15,12,13,11,10,9,8,7,5,6,2,3,4,1/rA:42OOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s4;s1;s2s3s12;s5s12;s6s11;s2s11;s3s14;s7s15;s4s18;s8s13;s9s17;s10s19;s12;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4243078 0.1882461 0.1553903 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= 14878 NPrTT= 75988 LenC2= 13147 LenP2D= 41603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.88D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1219.64067946338 -1219.64951562456 -0.008836161185 -1219.97659832247 -0.327082697905 -1219.99139476700 -0.014796444532 -1219.99549880432 -0.004104037316 -1219.99581602173 -0.000317217419 -1219.99583205350 -0.000016031764 -1219.99583531111 -0.000003257614 -1219.99582270746 0.000012603656 -1219.99582301891 -0.000000311455 -1219.99582303558 -0.000000016667 -1219.99582315162 -0.000000116038 -1219.99582315901 -0.000000007394 -1219.99582315909 -0.000000000078 -1219.99582315911 -0.000000000019 -1219.99582316 15 1.214724705726e+03 -7.145196227237e+03 2.569539758208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541441. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.56D+02 1.73D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.00D+01 4.82D-01. 126 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 9.27D-02 3.24D-02. 126 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.79D-05 4.98D-04. 90 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.28D-09 6.37D-06. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.03D-13 4.36D-08. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.21D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.806 1.214 158.757 -2.085 -2.738 131.436 269.905 -0.457 244.999 -6.536 -4.999 232.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4520.400S 2017-10-31T23:51:38.000+01:00 -18.80479 -18.80418 -18.80019 -18.79391 -18.79081 -18.78849 -18.78018 -18.77929 -18.75343 -18.74786 -10.03403 -10.02351 -9.98168 -9.98048 -9.98034 -9.97886 -9.97616 -9.96960 -9.96513 -9.96017 -9.95229 -9.94018 -1.01245 -0.99088 -0.96907 -0.96139 -0.95093 -0.94930 -0.94400 -0.93514 -0.91995 -0.91494 -0.74835 -0.73342 -0.72121 -0.70252 -0.66608 -0.64688 -0.61803 -0.59216 -0.57307 -0.56813 -0.54502 -0.52162 -0.51561 -0.50602 -0.48972 -0.48634 -0.47603 -0.46361 -0.45690 -0.44920 -0.44356 -0.43730 -0.42294 -0.41906 -0.41122 -0.40117 -0.39721 -0.38950 -0.38678 -0.38227 -0.37573 -0.37388 -0.36290 -0.34839 -0.34045 -0.33954 -0.32656 -0.31897 -0.31571 -0.30754 -0.30047 -0.28631 -0.28095 -0.27173 -0.26822 -0.26451 -0.25619 -0.25000 -0.24916 -0.24042 -0.23401 -0.22579 -0.21341 -0.20808 -0.02696 -0.00024 0.00649 0.01811 0.03145 0.04170 0.04960 0.05643 0.06894 0.07649 0.07859 0.08497 0.08736 0.09317 0.09651 0.10092 0.10592 0.11179 0.11202 0.12582 0.12853 0.13131 0.13250 0.13766 0.14019 0.15038 0.15341 0.15818 0.16406 0.16786 0.17639 0.18254 0.18315 0.18724 0.19641 0.19964 0.20932 0.21668 0.22401 0.22989 0.23829 0.24201 0.24538 0.26288 0.27351 0.28331 0.30210 0.30343 0.31080 0.31866 0.32369 0.33413 0.33731 0.34202 0.34636 0.35442 0.36297 0.36673 0.37321 0.37482 0.38931 0.39416 0.40084 0.40594 0.40669 0.41632 0.41768 0.43037 0.44833 0.46128 0.48011 0.48994 0.49246 0.49738 0.52109 0.52672 0.54004 0.55626 0.56255 0.61342 0.61769 0.62860 0.64350 0.65463 0.66438 0.68117 0.71008 0.73080 0.74938 0.75914 0.76945 0.77967 0.79332 0.79962 0.80912 0.81786 0.82060 0.83530 0.84355 0.85389 0.86257 0.88462 0.89225 0.89637 0.91228 0.91521 0.92799 0.92996 0.93590 0.96134 0.96652 0.97001 0.97556 0.99635 1.00629 1.02025 1.02871 1.05038 1.05818 1.06377 1.06616 1.07787 1.08251 1.09137 1.11552 1.11696 1.12918 1.14797 1.15168 1.16394 1.17188 1.19395 1.21844 1.23827 1.25231 1.28144 1.30570 1.34759 1.38927 1.41227 1.42478 1.48374 1.57672 1.65290 1.68447 1.69802 1.72454 1.73283 1.77144 1.79241 1.85084 1.88007 22.37426 22.41853 22.49292 22.51270 22.53982 22.56182 22.57772 22.58939 22.61853 22.62865 22.63785 22.66366 41.42299 41.47497 41.48687 41.50329 41.51324 41.52763 41.52974 41.55374 41.57812 41.59459 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 O O O O O O O O O O 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 -0.262304 -0.270977 -0.269820 -0.295312 -0.442206 -0.457100 -0.442870 -0.433108 -0.439511 -0.458973 0.324802 -0.250671 0.234878 -0.148575 -0.204175 -0.406296 -0.096963 -0.139209 -0.040021 -0.339812 -0.334862 -0.405119 0.280175 0.280495 0.270174 0.246210 0.262741 0.271285 0.231531 0.226911 0.238545 0.200223 0.216859 0.221280 0.229283 0.239436 0.347731 0.370421 0.360058 0.366779 0.357223 0.360845 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 O O O O O O O O O O C C C C C C C C C C C C -0.262304 -0.270977 -0.269820 -0.295312 -0.094474 -0.086679 -0.082811 -0.066329 -0.082289 -0.098129 0.324802 0.029504 0.234878 0.131920 0.065999 0.102655 0.174321 0.092322 0.186890 0.098956 0.103278 0.063600 0.00000 -2.93211756e+00 -7.53521040e-01 8.11399346e-01 1.83806273e+02 1.21411581e+00 1.58756611e+02 -2.08450286e+00 -2.73752767e+00 1.31435706e+02 -1.6821 0.0006 0.0009 0.0010 5.7092 8.3307 25.3894 26.8091 50.9123 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1612 26.8004 50.8603 65.9854 69.0369 89.9572 97.5627 122.8151 138.4813 142.7754 168.1246 179.9172 192.9583 221.9031 226.2338 243.8750 250.2862 285.6510 306.4889 323.6442 327.4332 331.9354 339.3762 348.7037 367.9253 372.1412 380.0658 393.1992 424.7802 455.9859 472.9316 483.5462 504.4957 514.9979 538.0449 554.9352 565.8766 580.1285 607.3554 633.2136 662.1780 692.1854 738.7164 752.5785 802.2799 816.7354 887.1689 891.7107 936.6612 944.9379 956.5610 967.9070 975.6370 981.9366 991.4314 1008.1766 1016.7742 1021.8192 1029.2308 1043.2317 1053.2058 1059.8387 1066.9767 1075.8255 1083.9490 1091.1770 1128.2228 1133.7751 1153.1647 1154.9228 1157.8609 1179.5981 1204.6784 1222.0130 1224.2001 1237.3979 1244.3621 1251.1275 1256.9568 1268.0511 1284.0542 1289.1000 1295.3146 1304.4022 1310.6194 1314.2029 1341.2170 1343.6926 1347.4304 1360.3102 1373.9658 1380.7682 1390.7874 1394.5989 1404.8486 1406.7232 1446.8645 1460.0931 1472.7202 1476.3920 2959.7525 2965.0345 2973.8083 2978.9470 3007.7279 3013.7488 3022.6929 3031.9714 3050.1038 3064.9424 3068.8755 3079.6401 3099.3037 3123.7648 3483.7018 3494.7441 3536.1300 3564.0683 3580.4454 3591.6944 6.2255 6.3303 6.1323 7.2899 6.2107 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