Gaussian 09 GINC-KIMIK2031 CBGUSER 000129774 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2444999999998 0 1 AuxInfo=1/0/N:22,15,16,14,12,13,18,9,20,21,17,8,6,11,19,7,10,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:44SOOO1O1CCCCCC3CC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s3s9;s7s10;s6;s8;s12;s7;s7;s13s14;s11;s2s4s18;s1s17;s1s5;s21;s6;s8;s9;s9;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s3;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11505.inp" -scrdir="/scratch/" chk=000129774.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129774 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 32 16 16 16 16 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 31.9720718 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 20 20 21 22 22 22 20 21 10 19 10 39 19 21 7 8 12 23 11 15 16 9 13 24 10 25 26 11 18 14 27 28 17 29 17 30 31 32 33 34 35 36 37 20 19 38 40 41 22 42 43 44 1.8037 1.7638 1.4318 1.3635 1.4223 0.972 1.2188 1.2251 1.5765 1.5646 1.545 1.1012 1.5171 1.5487 1.5475 1.5447 1.5082 1.0974 1.5273 1.0988 1.0988 1.4891 1.3331 1.5338 1.0966 1.0949 1.3427 1.0877 1.5043 1.0966 1.0976 1.0967 1.0966 1.093 1.0971 1.0963 1.0954 1.5003 1.4639 1.0763 1.0955 1.0963 1.5024 1.0934 1.0935 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 20 10 10 7 7 7 8 8 12 6 6 6 11 11 15 6 6 6 9 9 13 8 8 8 10 10 25 2 2 2 3 3 9 7 7 10 6 6 6 14 14 27 8 8 17 12 12 12 17 17 30 7 7 7 32 32 33 7 7 7 35 35 36 13 13 14 11 11 19 2 2 4 1 1 1 17 17 40 1 1 5 21 21 21 42 42 43 1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 21 19 39 8 12 23 12 23 23 11 15 16 15 16 16 9 13 24 13 24 24 10 25 26 25 26 26 3 9 11 9 11 11 10 18 18 14 27 28 27 28 28 17 29 29 17 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 20 20 19 38 38 4 18 18 17 40 41 40 41 41 5 22 22 42 43 44 43 44 44 100.556 109.2985 108.8447 112.6178 114.4234 106.9765 108.9199 107.3405 106.1057 108.8561 109.3128 111.1431 109.9029 111.9479 105.6193 112.5794 112.494 107.8551 108.5428 108.493 106.6351 112.0197 109.3207 110.7227 108.9172 110.0246 105.6169 110.0708 110.5952 103.9428 111.3342 110.2209 110.439 120.0251 129.4623 110.3292 111.7696 110.4295 111.2194 109.5545 107.1084 106.5718 123.9619 116.4881 119.5499 114.6025 108.165 108.7429 110.2417 108.0381 106.7624 110.7354 111.2056 113.1858 107.3989 106.4482 107.5731 111.256 110.9414 112.4772 107.2825 106.8951 107.7358 121.9901 121.8776 116.1319 107.0572 128.7724 124.0688 125.8338 109.0835 125.0692 109.6387 110.4207 108.9604 110.4336 110.3115 107.034 123.1577 113.7998 123.0425 110.2541 110.2644 109.2786 110.2715 108.3685 108.3523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 20 20 19 19 19 10 10 39 39 39 8 8 8 12 12 12 23 23 23 7 7 7 12 12 12 23 23 23 7 7 7 8 8 8 23 23 23 6 6 15 15 16 16 6 6 6 11 11 11 16 16 16 6 6 6 11 11 11 15 15 15 6 6 6 13 13 13 24 24 24 6 6 9 9 24 24 8 8 8 25 25 25 26 26 26 2 2 3 3 9 9 7 7 10 10 6 6 6 27 27 27 28 28 28 8 8 29 29 12 12 30 30 31 31 13 13 13 14 14 14 11 11 38 38 1 1 1 5 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 20 20 20 21 21 10 10 10 19 19 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 19 19 19 19 22 22 22 22 22 22 17 40 41 5 22 3 9 11 4 18 2 9 11 11 15 16 11 15 16 11 15 16 9 13 24 9 13 24 9 13 24 14 27 28 14 27 28 14 27 28 10 18 10 18 10 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 10 25 26 10 25 26 10 25 26 17 29 17 29 17 29 2 3 11 2 3 11 2 3 11 7 18 7 18 7 18 19 38 19 38 17 30 31 17 30 31 17 30 31 14 20 14 20 13 20 13 20 13 20 1 40 41 1 40 41 2 4 2 4 42 43 44 42 43 44 179.9934 -58.1094 59.1761 -0.0547 179.9955 -112.5773 123.982 5.4486 176.6777 -4.6079 80.9428 -156.0488 -33.1342 46.5069 -73.5506 170.255 -78.5913 161.3513 45.1569 164.2029 44.1455 -72.0489 -51.6714 -174.694 67.9887 76.376 -46.6466 -163.9639 -169.1524 67.825 -49.4923 -174.3598 63.4081 -54.6988 58.6157 -63.6164 178.2767 -56.6562 -178.8883 63.0047 -49.3596 125.211 70.3319 -115.0976 -172.6277 1.9428 -66.6536 174.0166 52.786 173.9337 54.6038 -66.6267 53.0053 -66.3246 172.4449 171.5865 52.2341 -68.5181 -66.4461 174.2015 53.4493 53.1418 -66.2106 173.0372 53.8225 174.6446 -69.4019 179.0286 -60.1493 55.8041 -65.4672 55.3549 171.3084 18.1338 -161.7529 -107.1224 72.9908 136.1732 -43.7136 -166.1039 71.1886 -51.6009 72.8407 -49.8669 -172.6564 -42.4866 -165.1941 72.0164 171.0483 -4.4836 -71.0295 113.4385 52.4076 -123.1243 -173.14 3.2634 1.848 178.2514 -40.8902 -164.3067 80.1076 81.8419 -41.5746 -157.1602 -162.9431 73.6404 -41.9452 0.9445 -178.8253 -179.172 1.0582 10.5191 -169.6986 132.8155 -47.4022 -110.8659 68.9164 -89.6478 148.4627 30.3481 90.5697 -31.3199 -149.4345 1.6718 -179.6017 -174.9434 3.7831 61.0983 -60.901 -179.8945 -118.8516 119.1492 0.1556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81530 LenC2= 13887 LenP2D= 43665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.01D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00234 0.00296 0.00464 0.00524 0.00538 0.00717 0.00730 0.00952 0.01059 0.01158 0.01194 0.01336 0.01528 0.01670 0.01700 0.02173 0.02365 0.02703 0.03017 0.03236 0.03591 0.03854 0.03941 0.04386 0.04502 0.04852 0.04863 0.05090 0.05253 0.05311 0.05343 0.05467 0.05578 0.05664 0.05700 0.05982 0.06117 0.06424 0.06482 0.07302 0.07320 0.07400 0.07612 0.07863 0.07987 0.08081 0.08792 0.09555 0.10515 0.10902 0.11222 0.11448 0.12499 0.13904 0.14391 0.15709 0.15921 0.15979 0.15999 0.16000 0.16002 0.16010 0.16013 0.16028 0.16063 0.16079 0.16178 0.16301 0.16375 0.17405 0.18997 0.19464 0.22208 0.22482 0.24279 0.24525 0.24674 0.24945 0.25013 0.25151 0.25421 0.26688 0.26840 0.27382 0.27904 0.28025 0.28235 0.28797 0.29310 0.30138 0.30629 0.30807 0.31436 0.32276 0.32893 0.33551 0.33825 0.33857 0.33955 0.34010 0.34021 0.34055 0.34064 0.34080 0.34100 0.34107 0.34196 0.34239 0.34280 0.34344 0.34382 0.34417 0.34464 0.34561 0.35041 0.35677 0.36520 0.38787 0.42436 0.46803 0.53016 0.54354 0.57889 0.92983 0.96633 RFO step: Lambda=-1.69364287D-07. 1 2 3 0.00179878 0.00000162 0.00000000 0.00000119 0.00000024 0.00000024 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 A87 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 3.62592 3.52666 2.82542 2.72088 2.73833 1.87461 2.34639 2.36352 3.00727 2.95667 2.92944 2.10015 2.86295 2.95828 2.92728 2.95049 2.87039 2.09354 2.88664 2.08606 2.08531 2.90376 2.57328 2.92300 2.09308 2.08623 2.57487 2.07870 2.87280 2.09396 2.09869 2.08964 2.08922 2.08073 2.08936 2.08861 2.08511 2.84696 2.81046 2.05864 2.09188 2.08033 2.86776 2.08764 2.08727 2.08088 1.73803 1.89201 1.90262 1.96674 2.00882 1.83751 1.90683 1.86728 1.86737 1.88763 1.89435 1.94998 1.92035 1.93542 1.87585 1.96910 1.94154 1.89949 1.90587 1.85871 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0.00001 -0.00112 -0.00113 -0.00119 -0.00105 -0.00106 -0.00112 -0.00113 -0.00114 -0.00120 0.00020 0.00009 0.00023 0.00025 0.00014 0.00029 0.00021 0.00010 0.00024 -0.00010 0.00008 -0.00014 0.00005 -0.00011 0.00007 -0.00019 -0.00013 -0.00011 -0.00009 -0.00002 -0.00001 -0.00019 -0.00012 -0.00011 -0.00019 0.00006 -0.00025 0.00001 -0.00018 0.00008 0.00003 0.00016 -0.00027 -0.00014 0.00002 -0.00001 -0.00006 0.00004 0.00001 -0.00004 0.00006 0.00003 -0.00002 0.00031 0.00061 0.00012 0.00042 -0.00025 -0.00054 -0.00027 -0.00056 -0.00023 -0.00052 -0.00197 -0.00216 -0.00196 -0.00168 -0.00188 -0.00168 0.00038 -0.00055 0.00025 -0.00068 0.00281 0.00288 0.00255 0.00297 0.00305 0.00272 3.62579 3.52687 2.82551 2.72118 2.73835 1.87458 2.34634 2.36352 3.00733 2.95656 2.92944 2.10015 2.86299 2.95834 2.92724 2.95051 2.87039 2.09353 2.88659 2.08607 2.08528 2.90373 2.57325 2.92295 2.09308 2.08620 2.57486 2.07868 2.87281 2.09393 2.09868 2.08963 2.08921 2.08070 2.08936 2.08860 2.08510 2.84715 2.81033 2.05864 2.09187 2.08037 2.86766 2.08768 2.08724 2.08086 1.73830 1.89189 1.90248 1.96676 2.00890 1.83749 1.90678 1.86732 1.86731 1.88772 1.89436 1.95006 1.92040 1.93529 1.87576 1.96907 1.94153 1.89952 1.90599 1.85866 1.88545 1.92112 1.92953 1.92943 1.89832 1.90225 1.88236 1.88902 1.94689 1.82568 1.86957 2.00060 1.93299 2.08809 2.28841 1.90209 1.92963 1.92511 1.93569 1.91500 1.89364 1.86337 2.16808 2.03014 2.08484 1.97525 1.91906 1.91936 1.90598 1.89727 1.84203 1.90267 1.92865 1.96268 1.88321 1.90008 1.88470 1.92586 1.92317 1.96438 1.87856 1.88261 1.88660 2.12739 2.11295 2.04235 1.92694 2.24063 2.11511 2.12933 1.87776 2.27591 1.96683 1.80333 1.83825 1.95653 1.96589 1.92299 2.14371 1.96061 2.17887 1.92211 1.92772 1.91480 1.87507 1.90992 1.91380 -1.92204 0.19340 2.21141 0.01483 -3.12369 -2.11293 2.11777 0.02734 3.13791 -0.02232 0.92173 3.02317 -1.10803 0.82812 -1.25499 2.96292 -1.37429 2.82579 0.76052 2.85732 0.77422 -1.29106 -0.94713 -3.09605 1.11179 1.30911 -0.83981 -2.91516 -2.95844 1.17583 -0.89952 -2.95697 1.20503 -0.85563 1.09337 -1.02782 -3.08848 -0.92228 -3.04346 1.17907 -0.85107 2.17525 1.21552 -2.04135 -2.99489 0.03143 -1.12599 3.09034 0.98291 3.09470 1.02785 -1.07958 0.98576 -1.08109 3.09467 2.99040 0.91830 -1.18884 -1.18548 3.02561 0.91847 0.91405 -1.15804 3.01800 0.98102 3.07864 -1.12145 -3.13361 -1.03598 1.04711 -1.10172 0.99591 3.07900 0.31307 -2.84612 -1.87158 1.25242 2.39683 -0.76235 -2.94448 1.27452 -0.91863 1.22231 -0.84186 -3.03502 -0.82572 -2.88990 1.20014 3.02682 -0.02301 -1.19049 2.04287 0.92709 -2.12273 -3.02565 0.08154 0.01003 3.11721 -0.77841 -2.91499 1.34713 1.34874 -0.78784 -2.80891 -2.90470 1.24191 -0.77916 0.00077 -3.10584 -3.12272 0.05387 0.23411 -2.94113 2.37795 -0.79728 -1.90378 1.20417 -1.94899 2.30849 0.12786 1.22595 -0.79976 -2.98039 0.00759 3.12843 -3.10247 0.01837 1.07475 -0.99354 -3.10518 -2.06370 2.15119 0.03955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.009943 0.001799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.747309e-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 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 20 20 21 22 22 22 20 21 10 19 10 39 19 21 7 8 12 23 11 15 16 9 13 24 10 25 26 11 18 14 27 28 17 29 17 30 31 32 33 34 35 36 37 20 19 38 40 41 22 42 43 44 1.9188 1.8662 1.4951 1.4398 1.4491 0.992 1.2417 1.2507 1.5914 1.5646 1.5502 1.1114 1.515 1.5655 1.5491 1.5613 1.5189 1.1079 1.5275 1.1039 1.1035 1.5366 1.3617 1.5468 1.1076 1.104 1.3626 1.1 1.5202 1.1081 1.1106 1.1058 1.1056 1.1011 1.1056 1.1052 1.1034 1.5065 1.4872 1.0894 1.107 1.1009 1.5176 1.1047 1.1045 1.1012 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A87 20 10 10 7 7 7 8 8 12 6 6 6 11 11 15 6 6 6 9 9 13 8 8 8 10 10 25 2 2 2 3 3 9 7 7 10 6 6 6 14 14 27 8 8 17 12 12 12 17 17 30 7 7 7 32 32 33 7 7 7 35 35 36 13 13 14 11 11 19 2 2 4 1 1 1 17 17 40 1 1 5 21 21 21 42 42 43 1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 21 19 39 8 12 23 12 23 23 11 15 16 15 16 16 9 13 24 13 24 24 10 25 26 25 26 26 3 9 11 9 11 11 10 18 18 14 27 28 27 28 28 17 29 29 17 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 20 20 19 38 38 4 18 18 17 40 41 40 41 41 5 22 22 42 43 44 43 44 44 99.5819 108.4044 109.0124 112.6859 115.0969 105.2818 109.2535 106.9871 106.9924 108.1535 108.5381 111.7258 110.0278 110.8915 107.4783 112.8213 111.2421 108.833 109.1985 106.4962 108.0319 110.0769 110.5553 110.5451 108.7673 108.9919 107.8455 108.2353 111.5532 104.6001 107.1155 114.6305 110.7473 119.6389 131.1158 108.9832 110.5605 110.3004 110.9069 109.7192 108.5 106.7623 124.2238 116.3156 119.453 113.1761 109.956 109.9688 109.2008 108.7091 105.5384 109.0184 110.5027 112.4527 107.9011 108.8673 107.9827 110.3448 110.1866 112.5528 107.6335 107.8671 108.0917 121.8891 121.0677 117.0151 110.3996 128.378 121.193 122.0037 107.589 130.3977 112.6698 103.3217 105.3313 112.1082 112.6449 110.1789 122.8229 112.3296 124.8473 110.1395 110.4397 109.7059 107.4369 109.4387 109.6447 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 21 21 21 20 20 19 19 19 10 10 39 39 39 8 8 8 12 12 12 23 23 23 7 7 7 12 12 12 23 23 23 7 7 7 8 8 8 23 23 23 6 6 15 15 16 16 6 6 6 11 11 11 16 16 16 6 6 6 11 11 11 15 15 15 6 6 6 13 13 13 24 24 24 6 6 9 9 24 24 8 8 8 25 25 25 26 26 26 2 2 3 3 9 9 7 7 10 10 6 6 6 27 27 27 28 28 28 8 8 29 29 12 12 30 30 31 31 13 13 13 14 14 14 11 11 38 38 1 1 1 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 20 20 20 21 21 10 10 10 19 19 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 19 19 19 19 22 22 22 22 22 17 40 41 5 22 3 9 11 4 18 2 9 11 11 15 16 11 15 16 11 15 16 9 13 24 9 13 24 9 13 24 14 27 28 14 27 28 14 27 28 10 18 10 18 10 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 10 25 26 10 25 26 10 25 26 17 29 17 29 17 29 2 3 11 2 3 11 2 3 11 7 18 7 18 7 18 19 38 19 38 17 30 31 17 30 31 17 30 31 14 20 14 20 13 20 13 20 13 20 1 40 41 1 40 41 2 4 2 4 42 43 44 42 43 -110.1922 11.0095 126.6351 0.8931 -178.9403 -121.0766 121.3239 1.5569 179.7599 -1.26 52.7803 173.1891 -63.5162 47.4578 -71.8887 169.7764 -78.7308 161.9227 43.5878 163.7199 44.3734 -73.9616 -54.2628 -177.3797 63.7076 75.0061 -48.1107 -167.0235 -169.502 67.3811 -51.5316 -169.4335 69.0339 -49.0318 62.6355 -58.897 -176.9627 -52.8529 -174.3855 67.5488 -48.7831 124.6308 69.6183 -116.9679 -171.611 1.8028 -64.5146 177.0608 56.3189 177.3211 58.8965 -61.8454 56.477 -61.9476 177.3105 171.4014 52.6797 -68.0473 -67.8627 173.4156 52.6886 52.4359 -66.2858 172.9872 56.1968 176.388 -64.2676 -179.5568 -59.3656 59.9788 -63.1357 57.0555 176.3999 17.9433 -163.0752 -107.2258 71.7557 137.3347 -43.6839 -168.6955 73.032 -52.6274 70.0386 -48.2339 -173.8933 -47.2994 -165.5718 68.7687 173.4353 -1.3217 -68.1954 117.0476 53.129 -121.628 -173.3585 4.6623 0.5899 178.6108 -44.6006 -167.0157 77.1887 77.2747 -45.1405 -160.9361 -166.4304 71.1544 -44.6411 0.0263 -177.986 -178.9252 3.0625 13.4277 -168.4834 136.2625 -45.6486 -109.0653 69.0236 -111.5562 132.3907 7.4382 70.3382 -45.715 -170.6674 0.4132 179.2776 -177.7731 1.0912 61.4175 -57.091 -178.0601 -118.4119 123.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2444999999998 AuxInfo=1/0/N:22,15,16,14,12,13,18,9,20,21,17,8,6,11,19,7,10,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:44SOOO1O1CCCCCC3CC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s3s9;s7s10;s6;s8;s12;s7;s7;s13s14;s11;s2s4s18;s1s17;s1s5;s21;s6;s8;s9;s9;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s3;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.096828 0.000000 7.465055 2.338955 0.000000 8.606420 2.300164 4.302053 0.000000 2.641149 9.532241 9.522172 11.168725 0.000000 5.430875 4.233694 3.692546 5.702887 7.250375 0.000000 6.867181 3.739975 3.142211 4.874493 8.806876 1.576475 0.000000 4.802229 3.792902 3.076866 5.731954 6.679389 1.564606 2.613515 0.000000 5.097027 2.433365 2.436417 4.508861 7.326551 2.586505 3.035990 1.544689 0.000000 6.569668 1.431816 1.422279 3.460175 8.825503 3.010793 2.603825 2.547117 1.527310 0.000000 6.991041 2.301101 2.388399 3.419283 9.212741 2.516503 1.517096 2.900650 2.477620 1.489119 0.000000 4.714081 4.729437 4.866853 5.846258 6.656702 1.544998 2.624207 2.530341 3.202632 3.839344 3.249835 0.000000 3.476938 4.899347 4.417961 6.831351 5.192010 2.555082 3.955873 1.508241 2.478437 3.852588 4.294104 2.874882 0.000000 3.524560 5.810181 5.856748 7.110644 5.199138 2.549003 3.975922 2.982336 3.870784 4.911081 4.627311 1.533827 2.491103 0.000000 7.848352 4.462747 3.027446 5.752880 9.563347 2.549237 1.548686 3.203860 3.801406 3.209346 2.509916 3.930689 4.580896 5.061152 0.000000 7.656145 4.802038 4.549791 5.325467 9.535735 2.576823 1.547516 3.970636 4.413001 3.932208 2.539957 2.981746 5.118234 4.400908 2.466533 0.000000 2.706079 5.734027 5.550090 7.406705 4.358366 2.903800 4.450089 2.517965 3.450398 4.785541 4.942681 2.556675 1.342673 1.504267 5.290369 5.287160 0.000000 7.723950 2.303804 3.262449 2.383071 10.088199 3.648951 2.578680 4.117106 3.427016 2.318189 1.333110 3.994025 5.405864 5.440776 3.579455 2.970966 5.924252 0.000000 7.802018 1.363537 3.221864 1.218849 10.292850 4.549787 3.744403 4.558027 3.407628 2.280303 2.250582 4.850831 5.732550 6.131482 4.621888 4.395523 6.373532 1.463916 0.000000 1.803650 7.012153 6.878088 8.690520 2.863576 4.387830 5.945184 3.903905 4.722767 6.154288 6.417327 3.913504 2.486204 2.549828 6.728140 6.726291 1.500274 7.361563 7.713404 0.000000 1.763796 8.816564 9.064834 10.355690 1.225126 6.976139 8.477375 6.346083 6.760904 8.260772 8.703012 6.279789 4.905617 4.921994 9.364641 9.231081 4.101882 9.474621 9.559261 2.744035 0.000000 2.739833 9.507403 10.012379 10.908573 2.401079 8.167724 9.603554 7.486832 7.666538 9.144204 9.661230 7.382885 6.109230 6.120371 10.575265 10.351794 5.379949 10.309373 10.237254 4.147377 1.502352 0.000000 5.735967 5.251394 4.370001 6.737574 7.201323 1.101199 2.170639 2.165105 3.501989 3.946980 3.432845 2.131573 2.835700 2.710137 2.616341 2.878946 3.048757 4.585013 5.575558 4.399066 7.112913 8.420783 0.000000 5.565359 4.176071 2.802394 6.235492 7.193043 2.169172 2.890735 1.097439 2.160054 2.818242 3.289086 3.454218 2.104008 3.864821 2.907971 4.337983 3.263907 4.595743 5.032741 4.513838 6.981180 8.171892 2.395714 0.000000 5.130803 2.784499 2.612464 5.011509 7.272296 3.527030 4.022550 2.171728 1.098754 2.151290 3.417802 4.173537 2.710303 4.592887 4.545301 5.461904 3.846501 4.305763 4.006597 4.896550 6.691547 7.520711 4.309007 2.454034 0.000000 4.557392 2.572184 3.365499 4.300441 6.992765 2.919062 3.481694 2.189632 1.098769 2.165469 2.827895 2.971076 2.696705 3.568099 4.555750 4.615727 3.309332 3.467804 3.344784 4.493467 6.291633 7.075889 3.922009 3.075635 1.750589 0.000000 4.664933 4.082948 4.728876 5.026724 6.908472 2.184559 2.906921 2.797233 2.901486 3.486439 2.996207 1.096593 3.197036 2.163579 4.370132 3.308753 2.987246 3.481566 4.132918 4.275726 6.344081 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1.105788 2.699444 5.349871 4.564570 5.742745 6.694405 8.851550 10.177802 2.401892 3.297639 5.373092 5.290921 4.839641 4.199970 5.494060 6.056367 4.939805 0.000000 9.061736 4.668363 3.359821 5.730456 9.706162 3.537577 2.210272 4.159738 4.537948 3.597660 2.772002 4.819356 5.589698 6.037801 1.105569 2.768164 6.329560 3.578424 4.654255 7.777394 9.922901 11.150477 3.655964 3.817230 5.266080 5.234035 5.180238 4.904121 6.229451 6.956632 6.192231 1.787904 0.000000 7.917363 4.354281 2.468641 6.060419 8.769586 2.796211 2.231510 2.851147 3.470398 2.974108 2.822913 4.322462 4.196181 5.242145 1.101076 3.497275 5.143967 4.059105 4.857046 6.503861 8.943127 10.247402 2.855094 2.198158 4.006112 4.381605 4.737520 4.768618 4.662296 6.254543 5.460076 1.795160 1.785020 0.000000 8.794864 5.106574 4.877659 5.392341 9.102943 3.557234 2.193835 4.810408 5.120485 4.331728 2.844542 4.094149 6.077713 5.511113 2.682217 1.105642 6.357666 3.031171 4.499660 7.820661 9.335076 10.385215 3.826199 5.022521 6.134218 5.335490 4.385387 3.663433 7.002344 6.171935 5.629775 2.934785 2.475638 3.730714 0.000000 7.724859 5.858637 5.397152 6.537844 7.651448 2.783893 2.191512 4.295979 5.075239 4.798183 3.478651 3.145441 5.254133 4.283147 2.796922 1.105242 5.267074 4.085118 5.523748 6.624505 8.045679 9.177175 2.663381 4.596761 6.110298 5.247174 3.830749 2.556916 6.253895 4.999685 4.139708 2.525552 3.196677 3.796329 1.784477 0.000000 7.426485 4.885133 5.175204 5.131648 7.718743 2.942421 2.219936 4.313045 4.576454 4.194836 2.757873 2.793925 5.319966 4.239068 3.500532 1.103392 5.311498 2.867286 4.268897 6.715250 7.864730 8.799130 3.438649 4.900896 5.676088 4.449421 2.957676 2.182510 6.353123 4.688205 4.485938 3.757955 3.759051 4.394428 1.785639 1.787861 0.000000 8.574683 3.389879 4.418015 2.856243 9.514044 4.218721 3.048942 4.966393 4.446480 3.429673 2.209755 4.379534 6.236682 5.912480 4.090662 2.843689 6.614694 1.089386 2.253191 8.067091 9.394314 10.205131 5.060223 5.440286 5.378638 4.332307 3.969970 4.252351 7.072753 6.300808 6.481819 4.873993 3.890310 4.722707 2.673135 3.928588 2.524234 0.000000 8.759391 2.510575 0.991999 4.228439 10.265636 4.393290 3.595005 3.918109 3.265935 2.005096 2.735513 5.567212 5.303723 6.677103 3.324692 4.850530 6.437982 3.343859 3.259810 7.781647 10.116084 11.215941 5.039080 3.553509 3.438375 4.099561 5.399639 6.145769 5.548587 7.463698 7.277205 4.383494 3.224857 2.808190 4.830632 5.648753 5.380729 4.269875 0.000000 2.426073 8.040525 7.610828 9.667236 2.265159 4.812770 6.396177 4.630444 5.655164 6.995457 7.095289 4.290187 3.305370 2.788862 7.082344 7.004201 2.179536 8.085846 8.654636 1.106974 2.612994 4.122857 4.586170 5.205049 5.930883 5.495872 4.802084 4.897712 3.596193 2.898537 2.698996 6.904931 8.168687 6.975200 8.087538 6.707053 6.979832 8.608942 8.542941 0.000000 2.451633 7.398665 6.867250 9.275832 3.782599 4.919878 6.471271 4.157597 4.958648 6.422742 6.910085 4.739900 2.641663 3.528644 7.032005 7.424422 2.181443 7.959111 8.271311 1.100866 3.632892 4.957184 4.880467 4.592570 4.907683 4.931147 5.034557 5.628308 2.379577 3.804464 3.840965 7.049398 8.107927 6.663400 8.452281 7.328026 7.488243 8.675002 7.850507 1.810534 0.000000 3.023058 10.320411 10.788560 11.410748 3.157207 8.311206 9.751881 8.098637 8.434435 9.822155 10.003036 7.192219 6.831478 5.906453 10.854203 10.148553 5.723958 10.554426 10.770064 4.633742 2.162836 1.104734 8.490436 8.954940 8.589152 7.755485 7.105374 7.630586 6.994184 5.079746 6.204440 10.889513 11.845964 10.829321 11.233277 10.058040 9.679971 10.963414 11.689815 4.547160 5.074696 0.000000 2.988991 9.353374 10.078999 10.170644 3.184025 7.481994 8.782620 7.486945 7.705971 8.955165 8.963366 6.171820 6.453122 5.105356 10.041204 9.013168 5.302113 9.351782 9.606076 4.633283 2.166491 1.104535 7.788038 8.466032 8.034791 6.891699 5.961348 6.476548 6.854426 4.096494 5.514230 10.134277 10.957375 10.152859 10.064383 8.993419 8.408706 9.647480 10.909347 4.645037 5.359343 1.780933 0.000000 3.792221 10.706579 11.163132 11.625606 2.603802 8.230046 9.608222 8.354042 8.853128 10.125356 10.032395 6.968788 7.220678 5.699437 10.752415 9.741239 5.940655 10.539022 10.965112 5.044677 2.154634 1.101154 8.305508 9.247497 9.214047 8.162122 7.016841 7.154783 7.612720 4.784373 5.769735 10.666648 11.719122 10.896442 10.817286 9.522161 9.216857 10.788927 12.021025 4.661463 5.749372 1.800740 1.802864 0.000000 0.4882951 0.1191045 0.1139773 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= 258 259 259 260 260 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81530 LenC2= 13922 LenP2D= 43807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.13D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1358.05820203124 -1357.83840439920 0.219797632032 -1358.41872326429 -0.580318865086 -1358.51603052649 -0.097307262202 -1358.58917688654 -0.073146360044 -1358.61864349593 -0.029466609391 -1358.62060126651 -0.001957770583 -1358.62085594611 -0.000254679600 -1358.62090092594 -0.000044979827 -1358.62090518806 -0.000004262120 -1358.62087595421 0.000029233845 -1358.62087568629 0.000000267927 -1358.62087631323 -0.000000626943 -1358.62087663574 -0.000000322513 -1358.62087668891 -0.000000053163 -1358.62087669116 -0.000000002256 -1358.62087669149 -0.000000000327 -1358.62087669155 -0.000000000066 -1358.62087669154 0.000000000013 -1358.62087669 19 1.354399754326e+03 -7.196412535328e+03 2.478587316151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32378737e-01 1.97602554e+00 -3.05870460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 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 0.022839033 -0.034023744 -0.016742233 -0.008703672 -0.039296558 0.024158384 -0.016538206 -0.004505033 0.022523749 0.018616140 -0.040755754 -0.014210839 -0.019482575 0.040811605 0.016851711 -0.005599788 -0.006542399 -0.001759947 0.000999698 0.005657884 -0.001293357 0.003785124 0.003965466 -0.004177483 0.000063948 -0.004335515 0.010972532 -0.019418573 0.016195044 0.001459578 -0.013859259 0.044367055 -0.008789185 0.002425212 -0.000435578 0.001537644 0.008138652 0.001773987 0.006394788 0.004637451 0.000666297 -0.000108741 -0.001429735 0.001527460 0.007974892 -0.000265073 -0.006255284 -0.002000805 -0.003521181 0.001508606 -0.010021923 0.003612823 0.002351171 -0.007117556 0.014872739 0.015534356 -0.025154295 0.009182901 0.027667612 0.015564404 -0.012298362 -0.023722474 -0.008646297 -0.005757312 -0.002299060 -0.000057127 0.000218903 0.005972614 0.003271159 0.004923290 0.000035283 0.006255325 -0.000053189 -0.002866069 0.004485444 0.001747719 -0.000151409 -0.004626627 0.002169578 -0.006744755 -0.001421294 0.004085761 0.003309130 -0.004176497 -0.002640312 -0.003006896 0.006863313 -0.006250193 -0.002193552 -0.005033535 -0.004023180 0.007832210 -0.002054424 -0.001545532 0.005523704 -0.003277665 0.006434143 -0.000110185 -0.001161508 -0.002379078 -0.003757694 0.005197505 0.005759519 0.000348822 0.001701054 -0.003170176 0.004674407 0.001324460 -0.002089356 -0.002785898 -0.004741826 0.005197388 0.000527923 -0.006098470 0.017183172 0.004246720 0.000530423 -0.005002970 0.001313639 -0.003915072 -0.003740741 -0.000819185 0.003513146 0.002991977 -0.007603746 0.000648843 0.002471809 -0.005133923 -0.005723345 -0.004588520 0.001533718 0.001081701 0.044367055 0.011496825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1358.65174451172 -1358.65183972761 -0.000095215885 -1358.65183899438 0.000000733232 -1358.65174337859 0.000095615786 -1358.65174181418 0.000001564407 -1358.65174424718 -0.000002433002 -1358.65174419080 0.000000056383 -1358.65174437196 -0.000000181155 -1358.65174437287 -0.000000000909 -1358.65174437330 -0.000000000432 -1358.65174437331 -0.000000000014 -1358.65174437328 0.000000000031 -1358.65174437 12 1.352887533441e+03 -7.156579035744e+03 2.459890941159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74109 1.22728 0.97862 1.00758 1.07876 0.87585 1.79871 1.79626 1.79938 0.21110 0.21154 0.21097 0.69849 0.66692 0.70739 0.64200 0.57227 0.64047 1.13250 0.85911 0.95766 0.91538 1.18569 1.11328 1.08868 0.38849 0.31080 0.27420 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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 S O O O O 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 0.135333 -0.225789 -0.403391 -0.191472 -0.187509 -0.104258 0.177070 -0.135564 -0.506427 -0.005561 0.437104 -0.510134 -0.459549 -0.516789 -0.757736 -0.781905 0.551716 -0.543404 0.142694 -0.892420 -0.006977 -0.706693 0.212467 0.250302 0.261912 0.255946 0.226125 0.227707 0.231893 0.229839 0.226042 0.218738 0.216215 0.258387 0.220567 0.226890 0.230635 0.288276 0.363933 0.302367 0.283353 0.254085 0.250590 0.255390 0.00000 -8.09418998e-01 1.63807517e+00 -1.71780924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0573 4.1636 -0.4366 4.6646 -142.9575 -152.0438 -135.7359 31.9009 5.1564 -0.2601 0.6216 -8.4647 7.8431 31.9009 5.1564 -0.2601 14.7504 44.6644 -13.5552 -24.6943 12.1841 1.1161 6.7972 0.9064 2.5893 -39.7035 -9377.5501 -1843.1767 -1265.4669 799.3277 259.2214 127.6747 -35.5580 -133.7732 -7.9045 -2207.1867 -1772.0685 -531.5508 47.1550 29.4523 35.3117 0 -1358.6517444 5.335E-9 2.81E-5 0.4621226,-6.2932917,5.8311692,23.7175259,3.8336869,-0.1933675 C01 [X(C17H22O4S1)] -0.809419 1.6380752 -0.1717809 @ 0.000008827 -0.000023215 0.000035339 -0.000051456 -0.000081925 0.000097050 0.000038169 -0.000022754 -0.000017872 -0.000052877 0.000033366 0.000015458 -0.000044291 -0.000049796 0.000013170 0.000012575 -0.000009099 0.000009805 -0.000023577 0.000008239 0.000002557 -0.000006617 0.000009463 -0.000018119 0.000033930 -0.000025100 -0.000027833 -0.000064595 0.000094761 -0.000006852 0.000040072 -0.000024839 0.000027643 -0.000016632 -0.000004896 0.000012164 -0.000004492 -0.000005130 0.000021697 -0.000011697 -0.000009191 -0.000034699 0.000013069 0.000004213 -0.000006209 0.000007620 -0.000006035 0.000020606 0.000030165 0.000028115 -0.000009051 -0.000033643 -0.000030937 0.000003583 0.000137894 0.000033363 -0.000090675 0.000013980 0.000006187 -0.000004674 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AuxInfo=1/0/N:22,15,16,14,12,13,18,9,20,21,17,8,6,11,19,7,10,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:44SOOO1O1CCCCCC3CC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s3s9;s7s10;s6;s8;s12;s7;s7;s13s14;s11;s2s4s18;s1s17;s1s5;s21;s6;s8;s9;s9;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s3;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000129774 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H22O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2444999999998 0 1 AuxInfo=1/0/N:22,15,16,14,12,13,18,9,20,21,17,8,6,11,19,7,10,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:44SOOO1O1CCCCCC3CC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s3s9;s7s10;s6;s8;s12;s7;s7;s13s14;s11;s2s4s18;s1s17;s1s5;s21;s6;s8;s9;s9;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s3;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18265.inp" -scrdir="/scratch/" chk=000129774-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 000129774 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 32 16 16 16 16 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 31.9720718 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000052 0.140171 0.026022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.125046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.1487842456 272 628 272 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2444999999998 AuxInfo=1/0/N:22,15,16,14,12,13,18,9,20,21,17,8,6,11,19,7,10,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:44SOOO1O1CCCCCC3CC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s3s9;s7s10;s6;s8;s12;s7;s7;s13s14;s11;s2s4s18;s1s17;s1s5;s21;s6;s8;s9;s9;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s3;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.616981 0.000000 7.831451 2.385616 0.000000 9.032599 2.347289 4.474518 0.000000 2.752729 9.400258 9.379457 10.657178 0.000000 5.569620 4.317500 3.713014 5.813737 6.262455 0.000000 7.055162 3.834423 3.245159 5.007717 7.747381 1.591376 0.000000 5.139373 3.861386 3.013806 5.826393 6.404512 1.564604 2.626985 0.000000 5.524728 2.499383 2.395002 4.587987 7.247186 2.603981 3.083648 1.561333 0.000000 6.969505 1.495148 1.449060 3.565582 8.528496 3.014268 2.637976 2.531524 1.527545 0.000000 7.284093 2.398928 2.513341 3.548341 8.417088 2.515961 1.515010 2.908281 2.521417 1.536603 0.000000 4.711873 4.829760 4.894381 5.960426 5.259425 1.550194 2.651092 2.539813 3.211343 3.852772 3.264464 0.000000 3.835784 5.002803 4.344488 6.953950 5.225375 2.545048 3.969745 1.518945 2.510916 3.862046 4.322526 2.876758 0.000000 3.461057 5.969528 5.875130 7.280817 3.775852 2.545553 3.992724 3.020157 3.933165 4.962786 4.670955 1.546782 2.521148 0.000000 8.054075 4.540120 3.123961 5.900846 8.675860 2.562659 1.565454 3.194428 3.841060 3.237378 2.523961 3.959682 4.559579 5.054198 0.000000 7.719862 4.884543 4.673396 5.444205 8.002317 2.599432 1.549052 3.988267 4.449333 3.961824 2.523602 3.013376 5.134597 4.409437 2.511347 0.000000 2.859992 5.874164 5.518633 7.559459 3.902138 2.899075 4.470862 2.547909 3.501453 4.821961 4.986494 2.560170 1.362564 1.520220 5.278310 5.305620 0.000000 8.008931 2.362023 3.407350 2.479342 9.179258 3.680854 2.619684 4.143820 3.461456 2.361508 1.361719 4.034745 5.456581 5.517931 3.642325 2.992895 5.995655 0.000000 8.233025 1.439830 3.387771 1.241655 9.782254 4.630728 3.831457 4.642504 3.493954 2.380740 2.340506 4.933273 5.849246 6.273653 4.721968 4.448966 6.512787 1.487234 0.000000 1.918753 7.165898 6.827499 8.864171 2.984574 4.387893 5.969238 3.930389 4.776607 6.196687 6.472361 3.934215 2.498985 2.580960 6.705501 6.752523 1.506546 7.450107 7.873475 0.000000 1.866230 9.009591 9.218822 10.223695 1.250720 6.395002 7.873470 6.352389 6.950116 8.294987 8.325985 5.318087 5.127660 3.913039 8.909541 8.234164 3.870561 9.003638 9.431966 2.890770 0.000000 2.817412 9.856701 10.342743 10.856644 2.456890 7.626715 9.028960 7.596960 7.998485 9.317810 9.348950 6.413138 6.427006 5.152242 10.177874 9.303377 5.217583 9.871732 10.198175 4.300083 1.517553 0.000000 5.817422 5.332992 4.376281 6.854516 6.116120 1.111352 2.167916 2.167742 3.526051 3.948166 3.425910 2.155265 2.815726 2.686219 2.598353 2.899638 3.027683 4.618249 5.658326 4.375782 6.453415 7.790418 0.000000 5.965191 4.179436 2.659018 6.282525 7.158383 2.189613 2.884889 1.107852 2.155786 2.751512 3.257061 3.486168 2.139234 3.923466 2.866110 4.349330 3.321445 4.583683 5.070240 4.563642 7.189169 8.499225 2.427178 0.000000 5.657785 2.819270 2.532634 5.065502 7.646022 3.557433 4.080864 2.206054 1.103898 2.153371 3.469091 4.186842 2.758582 4.662874 4.598114 5.508524 3.907959 4.338932 4.083436 4.956994 7.261268 8.288188 4.348325 2.475071 0.000000 4.989663 2.643524 3.340073 4.347652 6.808448 2.895478 3.478049 2.205624 1.103500 2.155978 2.824431 2.934748 2.763220 3.631541 4.558760 4.589861 3.386692 3.450039 3.394771 4.596247 6.388559 7.296492 3.916048 3.083670 1.784072 0.000000 4.660951 4.184912 4.755247 5.161127 5.634873 2.195747 2.982265 2.771295 2.864819 3.500461 3.055299 1.107610 3.153016 2.185282 4.437601 3.408474 2.956794 3.570054 4.237744 4.263201 5.452979 6.371379 3.083921 3.825297 3.835491 2.259293 0.000000 5.435721 5.450268 5.595125 6.239230 5.538864 2.200749 2.837504 3.512794 4.166614 4.545567 3.618878 1.103984 3.928354 2.166792 4.166273 2.589638 3.481475 4.184301 5.283890 4.736935 5.729197 6.744294 2.550309 4.350007 5.197338 3.870857 1.775073 0.000000 4.005892 5.380026 4.558293 7.490168 5.658301 3.531683 4.839400 2.235758 2.930281 4.318748 5.063042 3.969361 1.100002 3.518692 5.227127 6.114802 2.130857 6.205562 6.416783 2.702105 5.479851 6.755662 3.735516 2.469800 2.744494 3.303050 4.154396 5.027786 0.000000 2.975392 6.433167 6.675534 7.528622 3.223049 3.497939 4.824600 3.922226 4.561958 5.623831 5.331809 2.188676 3.311504 1.108074 6.025383 5.078944 2.155668 5.984190 6.644597 2.744507 3.186680 4.249251 3.751607 4.904324 5.254284 4.015446 2.433901 2.579392 4.206590 0.000000 4.025985 6.841588 6.503355 8.138070 3.590560 2.937281 4.321507 3.641532 4.794758 5.720255 5.279848 2.190715 3.159203 1.110582 5.192577 4.540430 2.151179 6.182005 7.094565 2.907678 4.077963 5.397504 2.650393 4.353200 5.529558 4.634922 3.085925 2.410872 4.097819 1.766505 0.000000 8.177241 5.591092 4.132627 6.916242 8.465678 2.815213 2.191260 3.652495 4.616010 4.242306 3.473923 4.135037 4.798021 5.042057 1.105789 2.699444 5.349871 4.564570 5.742745 6.694405 8.851550 10.177802 2.401891 3.297638 5.373092 5.290921 4.839641 4.199970 5.494060 6.056367 4.939806 0.000000 9.061736 4.668364 3.359821 5.730456 9.706163 3.537576 2.210272 4.159738 4.537948 3.597661 2.772002 4.819356 5.589697 6.037800 1.105569 2.768164 6.329559 3.578423 4.654256 7.777394 9.922901 11.150478 3.655964 3.817230 5.266080 5.234035 5.180237 4.904121 6.229451 6.956632 6.192231 1.787904 0.000000 7.917363 4.354281 2.468641 6.060419 8.769586 2.796211 2.231510 2.851148 3.470398 2.974109 2.822913 4.322462 4.196181 5.242145 1.101076 3.497276 5.143968 4.059104 4.857046 6.503861 8.943128 10.247403 2.855095 2.198158 4.006113 4.381605 4.737520 4.768618 4.662297 6.254543 5.460077 1.795160 1.785020 0.000000 8.794864 5.106574 4.877659 5.392342 9.102943 3.557234 2.193835 4.810408 5.120485 4.331729 2.844541 4.094149 6.077712 5.511113 2.682217 1.105642 6.357665 3.031171 4.499661 7.820661 9.335077 10.385216 3.826199 5.022520 6.134219 5.335490 4.385387 3.663433 7.002344 6.171935 5.629775 2.934785 2.475638 3.730714 0.000000 7.724859 5.858637 5.397152 6.537844 7.651449 2.783893 2.191512 4.295979 5.075239 4.798184 3.478651 3.145441 5.254133 4.283147 2.796922 1.105242 5.267074 4.085118 5.523749 6.624506 8.045680 9.177176 2.663382 4.596761 6.110299 5.247175 3.830749 2.556916 6.253896 4.999685 4.139709 2.525553 3.196677 3.796330 1.784477 0.000000 7.426484 4.885133 5.175204 5.131648 7.718743 2.942420 2.219935 4.313044 4.576454 4.194836 2.757873 2.793925 5.319965 4.239068 3.500532 1.103392 5.311498 2.867285 4.268897 6.715250 7.864730 8.799130 3.438649 4.900896 5.676088 4.449421 2.957676 2.182510 6.353123 4.688205 4.485938 3.757955 3.759051 4.394428 1.785640 1.787861 0.000000 8.574682 3.389880 4.418016 2.856243 9.514044 4.218721 3.048942 4.966393 4.446481 3.429673 2.209755 4.379535 6.236682 5.912480 4.090662 2.843690 6.614694 1.089387 2.253192 8.067092 9.394314 10.205132 5.060223 5.440286 5.378639 4.332307 3.969970 4.252352 7.072753 6.300809 6.481820 4.873994 3.890311 4.722707 2.673136 3.928588 2.524234 0.000000 8.759391 2.510576 0.991998 4.228440 10.265636 4.393290 3.595006 3.918109 3.265935 2.005096 2.735513 5.567211 5.303722 6.677102 3.324692 4.850531 6.437981 3.343859 3.259811 7.781646 10.116084 11.215942 5.039080 3.553508 3.438374 4.099561 5.399639 6.145768 5.548586 7.463698 7.277206 4.383494 3.224857 2.808190 4.830632 5.648753 5.380729 4.269876 0.000000 2.426073 8.040525 7.610828 9.667237 2.265159 4.812771 6.396177 4.630444 5.655164 6.995457 7.095290 4.290186 3.305370 2.788863 7.082345 7.004201 2.179537 8.085846 8.654636 1.106974 2.612994 4.122857 4.586170 5.205049 5.930884 5.495873 4.802084 4.897712 3.596193 2.898537 2.698996 6.904931 8.168686 6.975201 8.087538 6.707054 6.979832 8.608942 8.542941 0.000000 2.451632 7.398664 6.867250 9.275832 3.782599 4.919878 6.471271 4.157596 4.958648 6.422742 6.910085 4.739900 2.641663 3.528644 7.032005 7.424422 2.181443 7.959110 8.271311 1.100865 3.632892 4.957185 4.880467 4.592571 4.907684 4.931147 5.034557 5.628308 2.379577 3.804464 3.840965 7.049397 8.107927 6.663400 8.452281 7.328027 7.488243 8.675002 7.850506 1.810534 0.000000 3.023059 10.320410 10.788560 11.410748 3.157207 8.311207 9.751881 8.098637 8.434434 9.822155 10.003036 7.192219 6.831479 5.906454 10.854204 10.148553 5.723959 10.554426 10.770064 4.633742 2.162836 1.104733 8.490436 8.954941 8.589153 7.755485 7.105374 7.630586 6.994185 5.079745 6.204440 10.889513 11.845964 10.829321 11.233277 10.058040 9.679970 10.963414 11.689815 4.547161 5.074697 0.000000 2.988992 9.353373 10.078999 10.170644 3.184026 7.481995 8.782619 7.486945 7.705970 8.955165 8.963366 6.171820 6.453122 5.105356 10.041205 9.013167 5.302113 9.351782 9.606076 4.633283 2.166491 1.104535 7.788038 8.466032 8.034791 6.891699 5.961348 6.476548 6.854426 4.096493 5.514230 10.134276 10.957375 10.152859 10.064384 8.993420 8.408705 9.647480 10.909346 4.645037 5.359343 1.780932 0.000000 3.792221 10.706579 11.163132 11.625607 2.603802 8.230046 9.608222 8.354041 8.853128 10.125356 10.032395 6.968788 7.220678 5.699437 10.752416 9.741239 5.940655 10.539022 10.965113 5.044676 2.154633 1.101154 8.305508 9.247497 9.214048 8.162122 7.016841 7.154783 7.612720 4.784372 5.769734 10.666648 11.719122 10.896442 10.817286 9.522161 9.216857 10.788927 12.021025 4.661463 5.749372 1.800739 1.802865 0.000000 C17H22O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2444999999998 AuxInfo=1/0/N:22,15,16,14,12,13,18,9,20,21,17,8,6,11,19,7,10,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:44SOOO1O1CCCCCC3CC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s2s3s9;s7s10;s6;s8;s12;s7;s7;s13s14;s11;s2s4s18;s1s17;s1s5;s21;s6;s8;s9;s9;s12;s12;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s3;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4882950 0.1191045 0.1139773 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 81530 LenC2= 13922 LenP2D= 43807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.13D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 260 260 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1358.10348901898 -1357.75761540443 0.345873614549 -1358.40984116277 -0.652225758341 -1358.52794885624 -0.118107693476 -1358.61612732391 -0.088178467666 -1358.64922587803 -0.033098554117 -1358.65134217559 -0.002116297564 -1358.65162338916 -0.000281213566 -1358.65169801909 -0.000074629936 -1358.65170715994 -0.000009140851 -1358.65171365178 -0.000006491837 -1358.65171051478 0.000003137004 -1358.65171469683 -0.000004182054 -1358.65171459180 0.000000105027 -1358.65171476290 -0.000000171102 -1358.65171476795 -0.000000005049 -1358.65171476835 -0.000000000400 -1358.65171476836 -0.000000000007 -1358.65171476836 0.000000000001 -1358.65171477 19 1.352887650831e+03 -7.156579169099e+03 2.459891019254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448835. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.31D+02 8.78D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.51D+02 2.85D+00. 132 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.49D-01 8.36D-02. 132 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.46D-04 1.16D-03. 85 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.05D-08 1.67D-05. 8 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.28D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.34D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 624 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.591 -9.250 193.023 10.055 7.090 185.557 388.437 -54.807 391.272 27.158 22.881 367.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4976.100S Wed Jul 5 05:11:08 2017 -88.09895 -18.80224 -18.79113 -18.78209 -18.76425 -10.03109 -10.02982 -10.01999 -9.94832 -9.94520 -9.93548 -9.93300 -9.92116 -9.92099 -9.92066 -9.91935 -9.91293 -9.90760 -9.90517 -9.90290 -9.90107 -9.89951 -7.70013 -5.72257 -5.71778 -5.71112 -1.01354 -0.97925 -0.96886 -0.92871 -0.80139 -0.77076 -0.74056 -0.72688 -0.71737 -0.69615 -0.67471 -0.66137 -0.63487 -0.61486 -0.59809 -0.57208 -0.55395 -0.54070 -0.52943 -0.51439 -0.48525 -0.48098 -0.46655 -0.44565 -0.44018 -0.43235 -0.41687 -0.41343 -0.41222 -0.40920 -0.40104 -0.39622 -0.39437 -0.38819 -0.38080 -0.37459 -0.36890 -0.36457 -0.35762 -0.35361 -0.34639 -0.34010 -0.33711 -0.33526 -0.32931 -0.32326 -0.32092 -0.31536 -0.31222 -0.30846 -0.29048 -0.28879 -0.27368 -0.27003 -0.25466 -0.24706 -0.23173 -0.22915 -0.22646 -0.21585 -0.09763 -0.07226 -0.04344 0.00172 0.00959 0.02538 0.03591 0.05307 0.06714 0.07539 0.08172 0.09173 0.09400 0.10109 0.10276 0.11441 0.11655 0.11721 0.12291 0.12531 0.13167 0.13633 0.13852 0.14024 0.14243 0.14862 0.15025 0.15466 0.15921 0.16248 0.16602 0.16766 0.17172 0.18014 0.18688 0.18829 0.19261 0.19989 0.20500 0.20693 0.21834 0.22178 0.23473 0.23743 0.24122 0.24326 0.24733 0.25450 0.25471 0.26525 0.26705 0.28077 0.28729 0.29070 0.29536 0.30269 0.32163 0.32443 0.32510 0.33624 0.34105 0.34620 0.35369 0.35861 0.36253 0.37396 0.37621 0.37933 0.38963 0.39110 0.39626 0.40057 0.42178 0.43409 0.43831 0.44464 0.45536 0.46453 0.46713 0.47969 0.48521 0.49243 0.49588 0.50331 0.50586 0.50922 0.51982 0.53430 0.54714 0.54854 0.56568 0.58073 0.58987 0.59521 0.60919 0.62634 0.63530 0.64346 0.65376 0.66077 0.67395 0.68214 0.70146 0.71479 0.73300 0.73937 0.76335 0.76978 0.77334 0.79881 0.80564 0.82169 0.84336 0.84956 0.86040 0.86415 0.86675 0.88133 0.88473 0.89381 0.92731 0.93942 0.95775 0.96226 0.98015 1.00040 1.01411 1.01832 1.03152 1.03920 1.05359 1.05762 1.07025 1.08003 1.09119 1.10678 1.13650 1.14298 1.15007 1.15197 1.17626 1.17894 1.19539 1.19875 1.20601 1.22421 1.26074 1.26757 1.29176 1.31784 1.32863 1.36042 1.36903 1.45519 1.49045 1.52209 1.61474 1.67905 1.76021 1.82140 5.12745 5.13528 5.22876 7.40600 22.34194 22.36622 22.42295 22.48359 22.55697 22.56565 22.59188 22.60036 22.61092 22.63378 22.64427 22.67202 22.67825 22.70293 22.71860 22.73449 22.75847 41.49644 41.51895 41.53200 41.57320 191.64900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O 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 0.135349 -0.225772 -0.403414 -0.191448 -0.187516 -0.104291 0.177166 -0.135513 -0.506531 -0.005421 0.437028 -0.510256 -0.459578 -0.516709 -0.757695 -0.781962 0.551781 -0.543332 0.142590 -0.892508 -0.006970 -0.706684 0.212460 0.250304 0.261922 0.255949 0.226153 0.227728 0.231879 0.229829 0.226040 0.218729 0.216204 0.258374 0.220556 0.226907 0.230639 0.288271 0.363935 0.302385 0.283363 0.254083 0.250585 0.255389 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O C C C C C C C C C C C C C C C C C 0.135349 -0.225772 -0.039478 -0.191448 -0.187516 0.108169 0.177166 0.114791 0.011340 -0.005421 0.437028 -0.056375 -0.227699 -0.060840 -0.064389 -0.103860 0.551781 -0.255061 0.142590 -0.306760 -0.006970 0.053373 0.00000 -8.02076350e-01 1.64324907e+00 -1.55991172e-01 2.61590739e+02 -9.25013970e+00 1.93023434e+02 1.00548573e+01 7.09032857e+00 1.85557250e+02 -40.1697 -17.2935 -7.9257 -0.0018 -0.0014 -0.0011 3.1903 13.4464 24.5401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.1318 12.9659 24.0239 43.4696 53.5640 85.4710 104.6299 119.6844 140.5310 154.4511 162.1899 197.0592 210.2446 225.1128 235.1601 246.2004 252.4594 271.5580 294.2612 305.3621 328.7076 336.1909 342.9721 353.1043 383.3178 406.7821 421.3090 440.6207 456.2703 467.1573 480.6602 499.6527 504.8681 553.6606 556.6102 584.0334 590.1030 636.1988 662.1870 668.3042 687.3806 698.9221 748.0792 771.8862 811.7856 821.1429 841.0078 863.5994 870.6213 877.5035 894.5438 915.4285 931.7932 943.4668 948.7559 955.9182 967.6031 996.8240 1014.3211 1016.1052 1022.5588 1047.7380 1068.3430 1086.7576 1105.7843 1109.1651 1119.0040 1138.5082 1146.9762 1159.5410 1168.7829 1180.6270 1196.7939 1203.8560 1222.9859 1234.5714 1255.1793 1258.8270 1286.6906 1304.9396 1313.1834 1321.6182 1325.0757 1333.0286 1337.0086 1353.9391 1373.2299 1379.5051 1383.2961 1400.0098 1440.0133 1447.2743 1450.7077 1451.7759 1454.1756 1461.1672 1475.7635 1479.2340 1485.5397 1499.1085 1630.3226 1635.1260 1681.3479 1701.0278 2959.3402 2960.5929 2980.9264 2983.7979 2989.5552 2995.3622 2997.3147 2998.2532 3015.8782 3024.3757 3059.7747 3070.0187 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