Gaussian 09 GINC-KIMIK2064 CBGUSER 000194642 EM64L-G09RevD.01 20-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 320.12179999999984 0 1 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19517.inp" -scrdir="/scratch/" chk=000194642.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194642 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 16 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 1 1 15.9949146 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 16 15 17 12 35 13 36 14 37 18 40 19 42 20 43 21 44 22 45 23 13 14 24 15 25 16 26 27 19 28 18 20 29 21 30 31 32 23 33 22 34 38 39 41 1.4258 1.4508 1.4248 1.4518 1.4312 0.9875 1.4204 0.9845 1.4222 0.9825 1.4325 1.012 1.4264 0.9832 1.4247 1.0043 1.4291 0.9862 1.4257 0.9849 1.2171 1.5445 1.5453 1.1135 1.5488 1.125 1.5401 1.1234 1.1132 1.5358 1.1154 1.5451 1.5452 1.1173 1.5472 1.1283 1.114 1.1111 1.5417 1.1195 1.5368 1.1206 1.1052 1.1148 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 13 14 18 19 20 21 22 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 1 1 1 2 2 13 1 1 1 14 14 19 2 2 2 18 18 20 6 6 6 17 17 21 7 7 7 16 16 31 8 8 8 17 17 23 9 9 9 18 18 22 10 10 10 21 21 38 11 11 20 1 2 3 4 5 6 7 8 9 10 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 23 23 23 16 17 35 36 37 40 42 43 44 45 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 2 13 27 13 27 27 14 19 28 19 28 28 18 20 29 20 29 29 17 21 30 21 30 30 16 31 32 31 32 32 17 23 33 23 33 33 18 22 34 22 34 34 21 38 39 38 39 39 20 41 41 119.0256 116.5658 110.0746 111.4391 111.9357 111.1024 110.5812 109.9668 111.4361 110.333 104.0393 109.4359 108.1778 111.6137 110.9936 112.1974 111.0992 108.1398 103.378 113.3831 109.521 110.8588 110.4807 110.7003 102.8133 111.104 109.7976 111.6624 108.3287 113.4939 102.2955 105.8819 113.3762 113.5452 112.2262 106.4898 103.4855 111.579 112.187 110.4523 107.0795 103.703 109.8418 115.218 112.1019 108.4884 109.9567 109.3214 102.8369 112.7254 109.1409 112.4021 110.9243 109.7455 103.3665 111.08 111.6726 109.788 106.4365 110.0735 105.3451 113.8908 109.4229 111.2198 107.6717 111.963 101.6983 112.1398 112.4413 110.4552 110.1906 109.9447 102.7706 111.8421 112.0041 109.7191 117.4891 124.8062 117.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 17 17 17 15 15 15 35 35 35 36 36 36 37 37 37 40 40 40 42 42 42 43 43 43 44 44 44 45 45 45 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 12 12 12 26 26 26 1 1 1 14 14 14 28 28 28 2 2 2 20 20 20 29 29 29 2 2 2 18 18 18 29 29 29 6 6 6 17 17 17 30 30 30 8 8 17 17 33 33 9 9 9 18 18 18 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 16 16 16 15 15 15 17 17 17 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 2 13 27 14 19 28 1 13 27 18 20 29 13 14 24 12 15 25 12 16 26 17 21 30 16 31 32 17 23 33 18 22 34 21 38 39 4 15 25 4 15 25 4 15 25 5 16 26 5 16 26 5 16 26 1 2 27 1 2 27 1 2 27 1 19 28 1 19 28 1 19 28 7 31 32 7 31 32 7 31 32 6 21 30 6 21 30 6 21 30 8 23 33 8 23 33 8 23 33 9 22 34 9 22 34 9 22 34 11 41 11 41 11 41 10 38 39 10 38 39 10 38 39 -71.2652 46.0148 168.7357 2.0312 124.396 -119.1335 -89.384 148.5512 23.4204 94.5883 -143.1561 -27.3716 168.2347 48.837 -73.6791 65.4151 -59.6185 -177.203 -65.9483 57.5573 176.9396 100.962 -23.2903 -142.9006 -54.236 68.882 -174.0533 111.3285 -12.5451 -132.5372 -64.2179 59.4904 177.4156 -63.8497 59.8712 176.6334 114.9523 -123.0148 1.3791 -127.1424 -5.1095 119.2843 -1.1765 120.8564 -114.7498 -70.7697 165.9586 41.94 174.6161 51.3444 -72.6742 49.315 -73.9567 162.0246 80.4134 -160.8896 -35.8632 -43.2536 75.4434 -159.5302 -166.9189 -48.2219 76.8045 -174.7283 65.8423 -58.7067 -51.5827 -171.0121 64.439 71.369 -48.0604 -172.6094 80.1624 -42.1829 -165.112 -157.0654 80.5893 -42.3399 -31.5507 -153.896 83.1748 112.991 -124.7522 0.8905 -1.7567 120.5001 -113.8572 -126.477 -4.2202 121.4225 134.9341 -103.5957 21.5697 -108.3876 13.0826 138.248 18.1961 139.6664 -95.1682 -18.7505 -142.3513 92.4616 -141.3641 95.0351 -30.152 94.7766 -28.8242 -154.0113 7.0211 -167.4252 -112.408 73.1457 123.3883 -51.058 88.9569 -33.6557 -157.3002 -149.8816 87.5058 -36.1388 -23.6098 -146.2223 90.1331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14758 LenP2D= 46374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.81D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00161 0.00379 0.00400 0.00469 0.00567 0.00622 0.00818 0.00908 0.01143 0.01210 0.01276 0.01297 0.01403 0.01490 0.01722 0.01989 0.02380 0.02861 0.03405 0.03503 0.03787 0.04146 0.04425 0.04537 0.04596 0.04638 0.04680 0.04844 0.04972 0.05047 0.05135 0.05341 0.05407 0.05496 0.05709 0.05876 0.05947 0.06132 0.06289 0.06664 0.07118 0.07352 0.07543 0.07728 0.07968 0.08294 0.08420 0.08596 0.09027 0.10216 0.11558 0.11887 0.12127 0.13284 0.13819 0.14532 0.15361 0.15835 0.15972 0.15988 0.16095 0.16266 0.16415 0.16574 0.16624 0.17198 0.17984 0.18148 0.18567 0.18929 0.19380 0.19815 0.20357 0.21039 0.21259 0.21803 0.22665 0.22931 0.23894 0.24408 0.25668 0.26633 0.27005 0.27804 0.27905 0.28186 0.29004 0.29679 0.30119 0.30350 0.30932 0.31317 0.31385 0.31576 0.31862 0.31946 0.32083 0.32243 0.32293 0.32406 0.32480 0.32727 0.33189 0.33731 0.34143 0.34398 0.36147 0.36918 0.39217 0.40549 0.41166 0.41658 0.41968 0.42459 0.42653 0.42819 0.43799 0.45678 0.47760 0.49762 0.49974 0.50494 0.50533 0.50864 0.51146 0.53976 0.63081 0.96227 RFO step: Lambda=-1.69656619D-07. 1 2 3 0.00199384 0.00000249 0.00000000 0.00000186 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.80162 2.85538 2.72913 2.80665 2.75991 1.87735 2.77532 1.87797 2.79049 1.87834 2.78143 1.88349 2.79061 1.88158 2.74249 1.89573 2.83208 1.88606 2.75865 1.88009 2.38153 2.93859 2.91309 2.10988 2.91446 2.07786 2.91333 2.08088 2.09245 2.91217 2.09824 2.90336 2.91921 2.09770 2.91141 2.09647 2.09134 2.08296 2.90275 2.10351 2.90492 2.07899 2.10913 2.08351 2.09182 2.02849 2.02880 1.88349 1.88960 1.90732 1.87073 1.85678 1.85115 1.90095 1.86781 1.88072 1.92302 1.92670 1.97376 1.87018 1.88896 1.95570 1.88220 1.83935 1.96135 1.89305 1.92858 1.92142 1.93802 1.81094 1.95754 1.90499 1.92525 1.98952 1.90288 1.79341 1.90843 1.94202 1.92474 1.95007 1.87165 1.81556 1.96658 1.93021 1.92314 1.92069 1.83907 1.90501 1.99547 1.91642 1.88417 1.86365 1.90763 1.89936 2.05237 1.87018 1.86649 1.93191 1.92570 1.86529 1.91166 1.92413 1.90460 1.89689 1.92299 1.92853 1.99618 1.86005 1.85786 1.85406 1.90776 1.80922 2.01529 1.94639 1.91819 1.92604 1.93601 1.85010 1.92022 1.92494 1.90539 2.08021 2.15105 2.04628 -1.12567 1.01201 3.05403 -0.15110 2.01193 -2.23377 -1.41095 2.73759 0.60718 1.56518 -2.55863 -0.53903 2.97228 0.81143 -1.27398 1.27266 -0.89482 -2.95508 -1.11506 1.06344 3.13153 2.70963 0.47243 -1.56020 -0.47041 1.64849 -2.56605 2.39816 0.19829 -1.84985 -0.96488 1.22037 -3.01809 -0.68572 1.44698 -2.76998 2.02330 -2.13721 0.00015 -2.13014 -0.00746 2.12989 -0.05015 2.07253 -2.07330 -1.14421 2.97172 0.83273 3.03310 0.86585 -1.27314 0.96398 -1.20327 2.94093 1.26027 -2.83719 -0.69643 -0.90379 1.28193 -2.86050 -3.02095 -0.83522 1.30553 -2.95039 1.22417 -0.93684 -0.79240 -2.90102 1.22115 1.33506 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0.00004 0.00007 0.00000 -0.00002 -0.00016 0.00001 -0.00012 -0.00010 -0.00001 -0.00001 0.00003 0.00002 0.00009 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00010 0.00006 -0.00014 0.00002 0.00003 0.00001 -0.00005 -0.00012 -0.00012 -0.00005 -0.00002 0.00008 -0.00003 -0.00024 0.00027 -0.00023 -0.00014 0.00024 0.00009 -0.00005 0.00011 0.00017 -0.00009 0.00006 0.00020 -0.00018 -0.00018 0.00022 -0.00057 -0.00037 0.00037 0.00019 0.00012 0.00010 0.00000 0.00015 -0.00035 0.00005 0.00009 -0.00008 0.00008 -0.00014 0.00004 0.00002 0.00008 0.00014 0.00000 0.00001 0.00034 -0.00016 -0.00036 0.00013 -0.00015 0.00016 -0.00024 0.00009 0.00002 -0.00039 0.00007 0.00014 0.00015 0.00021 -0.00016 -0.00030 -0.00010 0.00013 0.00003 0.00016 0.00006 -0.00008 0.00006 0.00008 -0.00016 0.00004 0.00007 0.00006 -0.00004 -0.00004 -0.00052 -0.00032 -0.00062 0.00123 0.00084 0.00102 0.00116 0.00147 0.00095 -0.00143 -0.00138 -0.00132 0.00074 0.00083 0.00046 0.00340 0.00354 0.00337 0.00083 0.00115 0.00093 -0.00010 -0.00062 -0.00020 0.00202 0.00170 0.00174 0.00133 0.00137 0.00144 0.00171 0.00150 0.00159 -0.00029 -0.00051 -0.00035 0.00317 0.00288 0.00304 0.00308 0.00279 0.00295 0.00323 0.00294 0.00310 -0.00155 -0.00170 -0.00148 -0.00144 -0.00160 -0.00137 -0.00130 -0.00145 -0.00123 -0.00226 -0.00213 -0.00157 -0.00193 -0.00179 -0.00124 -0.00200 -0.00187 -0.00131 -0.00085 -0.00067 -0.00057 -0.00055 -0.00037 -0.00027 -0.00077 -0.00058 -0.00048 -0.00104 -0.00078 -0.00071 -0.00115 -0.00088 -0.00081 -0.00127 -0.00100 -0.00093 0.00037 0.00073 0.00037 0.00031 0.00066 0.00030 0.00016 0.00052 0.00015 0.00002 -0.00008 -0.00005 -0.00001 -0.00011 -0.00008 0.00011 0.00001 0.00004 -0.00109 -0.00077 -0.00101 -0.00153 -0.00121 -0.00145 -0.00127 -0.00095 -0.00120 -0.00090 -0.00068 -0.00055 -0.00033 -0.00079 -0.00057 -0.00066 -0.00057 -0.00058 -0.00109 -0.00101 -0.00102 -0.00079 -0.00071 -0.00072 2.80235 2.85525 2.72857 2.80684 2.75999 1.87733 2.77538 1.87802 2.79039 1.87834 2.78151 1.88347 2.79076 1.88163 2.74253 1.89569 2.83218 1.88613 2.75864 1.88013 2.38151 2.93868 2.91304 2.10981 2.91434 2.07787 2.91342 2.08091 2.09248 2.91224 2.09824 2.90334 2.91906 2.09771 2.91129 2.09637 2.09133 2.08295 2.90278 2.10353 2.90501 2.07898 2.10914 2.08349 2.09184 2.02846 2.02891 1.88356 1.88946 1.90734 1.87076 1.85680 1.85110 1.90083 1.86769 1.88067 1.92299 1.92679 1.97373 1.86993 1.88923 1.95547 1.88206 1.83959 1.96144 1.89300 1.92869 1.92159 1.93793 1.81100 1.95774 1.90482 1.92507 1.98974 1.90231 1.79304 1.90879 1.94221 1.92486 1.95016 1.87165 1.81572 1.96623 1.93027 1.92323 1.92061 1.83914 1.90487 1.99551 1.91645 1.88425 1.86379 1.90763 1.89937 2.05271 1.87002 1.86614 1.93204 1.92555 1.86545 1.91142 1.92422 1.90462 1.89650 1.92306 1.92867 1.99633 1.86026 1.85769 1.85376 1.90766 1.80935 2.01532 1.94655 1.91825 1.92596 1.93607 1.85018 1.92007 1.92498 1.90546 2.08026 2.15102 2.04624 -1.12619 1.01169 3.05341 -0.14987 2.01277 -2.23275 -1.40980 2.73906 0.60813 1.56374 -2.56001 -0.54035 2.97302 0.81226 -1.27352 1.27606 -0.89127 -2.95171 -1.11423 1.06459 3.13246 2.70953 0.47181 -1.56040 -0.46839 1.65018 -2.56432 2.39949 0.19965 -1.84841 -0.96317 1.22187 -3.01650 -0.68601 1.44647 -2.77033 2.02647 -2.13433 0.00319 -2.12706 -0.00468 2.13284 -0.04692 2.07547 -2.07020 -1.14576 2.97002 0.83125 3.03166 0.86425 -1.27451 0.96268 -1.20472 2.93970 1.25801 -2.83931 -0.69800 -0.90572 1.28014 -2.86174 -3.02295 -0.83709 1.30422 -2.95124 1.22350 -0.93741 -0.79295 -2.90139 1.22088 1.33430 -0.77414 -2.93506 0.76378 -1.36311 2.82419 2.91657 0.78967 -1.30621 -1.20182 2.95448 0.85859 1.15089 -2.98227 -0.88197 -0.91456 1.23546 -2.94743 -3.03519 -0.88517 1.21513 2.92507 -1.20148 0.84637 -1.24694 0.90970 2.95754 0.89130 3.04794 -1.18741 -0.96383 -3.08122 0.99595 -3.09147 1.07433 -1.13169 1.08938 -1.02800 3.04917 -0.18897 3.06309 -2.33127 0.92079 1.90261 -1.12852 0.90597 -1.23591 2.94435 2.99401 0.85213 -1.25079 -1.06884 3.07246 0.96954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000019 0.009657 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.166320e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 16 15 17 12 35 13 36 14 37 18 40 19 42 20 43 21 44 22 45 23 13 14 24 15 25 16 26 27 19 28 18 20 29 21 30 31 32 23 33 22 34 38 39 41 1.4826 1.511 1.4442 1.4852 1.4605 0.9935 1.4686 0.9938 1.4767 0.994 1.4719 0.9967 1.4767 0.9957 1.4513 1.0032 1.4987 0.9981 1.4598 0.9949 1.2603 1.555 1.5415 1.1165 1.5423 1.0996 1.5417 1.1012 1.1073 1.5411 1.1103 1.5364 1.5448 1.1101 1.5407 1.1094 1.1067 1.1023 1.5361 1.1131 1.5372 1.1002 1.1161 1.1025 1.1069 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 15 15 12 13 14 18 19 20 21 22 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 1 1 1 2 2 13 1 1 1 14 14 19 2 2 2 18 18 20 6 6 6 17 17 21 7 7 7 16 16 31 8 8 8 17 17 23 9 9 9 18 18 22 10 10 10 21 21 38 11 11 20 1 2 3 4 5 6 7 8 9 10 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 23 23 23 16 17 35 36 37 40 42 43 44 45 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 2 13 27 13 27 27 14 19 28 19 28 28 18 20 29 20 29 29 17 21 30 21 30 30 16 31 32 31 32 32 17 23 33 23 33 33 18 22 34 22 34 34 21 38 39 38 39 39 20 41 41 116.2238 116.2419 107.9163 108.2662 109.2813 107.1849 106.3859 106.0632 108.9166 107.0175 107.7572 110.1806 110.392 113.0883 107.1532 108.2297 112.0534 107.842 105.3871 112.377 108.464 110.4995 110.0893 111.0403 103.7593 112.1586 109.1481 110.3086 113.9912 109.0272 102.7549 109.3447 111.2698 110.2796 111.7306 107.2378 104.024 112.6769 110.593 110.188 110.0475 105.3708 109.1492 114.3319 109.8029 107.9551 106.7796 109.299 108.8254 117.592 107.1535 106.9421 110.6902 110.3345 106.8734 109.5302 110.2446 109.1254 108.684 110.1792 110.4966 114.3726 106.5729 106.4473 106.2296 109.3067 103.6607 115.4678 111.5199 109.9042 110.3542 110.9254 106.0028 110.0206 110.2911 109.171 119.187 123.2463 117.2433 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 17 17 17 15 15 15 35 35 35 36 36 36 37 37 37 40 40 40 42 42 42 43 43 43 44 44 44 45 45 45 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 12 12 12 26 26 26 1 1 1 14 14 14 28 28 28 2 2 2 20 20 20 29 29 29 2 2 2 18 18 18 29 29 29 6 6 6 17 17 17 30 30 30 8 8 17 17 33 33 9 9 9 18 18 18 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 15 15 15 16 16 16 15 15 15 17 17 17 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 2 13 27 14 19 28 1 13 27 18 20 29 13 14 24 12 15 25 12 16 26 17 21 30 16 31 32 17 23 33 18 22 34 21 38 39 4 15 25 4 15 25 4 15 25 5 16 26 5 16 26 5 16 26 1 2 27 1 2 27 1 2 27 1 19 28 1 19 28 1 19 28 7 31 32 7 31 32 7 31 32 6 21 30 6 21 30 6 21 30 8 23 33 8 23 33 8 23 33 9 22 34 9 22 34 9 22 34 11 41 11 41 11 41 10 38 39 10 38 39 10 38 -64.4963 57.9839 174.9828 -8.6571 115.275 -127.9858 -80.8417 156.8523 34.7889 89.6781 -146.5987 -30.884 170.2989 46.4916 -72.9938 72.9181 -51.2692 -169.3134 -63.8883 60.9304 179.4233 155.2503 27.0683 -89.3927 -26.9525 94.4513 -147.0239 137.4045 11.361 -105.9886 -55.2834 69.9223 -172.9237 -39.289 82.9056 -158.7082 115.9266 -122.4533 0.0084 -122.0478 -0.4277 122.034 -2.8731 118.747 -118.7913 -65.5586 170.267 47.7121 173.7838 49.6093 -72.9456 55.232 -68.9424 168.5027 72.2084 -162.5588 -39.9027 -51.7836 73.4492 -163.8947 -173.0876 -47.8547 74.8014 -169.0448 70.14 -53.6769 -45.4012 -166.2164 69.9667 76.4935 -44.3217 -168.1386 43.821 -78.0561 161.8545 167.1728 45.2956 -74.7937 -68.7866 169.3363 49.247 65.92 -170.9134 -50.5543 -52.4182 70.7484 -168.8925 -173.9125 -50.7459 69.6132 167.5934 -68.8348 48.4963 -71.4441 52.1278 169.4589 51.0615 174.6334 -68.0355 -55.1611 -176.4968 57.122 -177.0407 61.6236 -64.7576 62.4898 -58.8459 174.7729 -10.7757 175.5411 -133.5405 52.7763 109.0565 -64.6267 51.9458 -70.7799 168.7322 171.607 48.8814 -71.6065 -61.1948 176.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311011 0.000000 4.143568 3.559311 0.000000 3.081313 3.586745 3.318278 0.000000 3.721320 4.227831 2.959437 4.699893 0.000000 4.569433 3.354488 6.454223 6.855932 6.163654 0.000000 3.018904 4.714907 6.158303 5.822375 4.098220 5.255864 0.000000 5.403974 3.440055 6.313503 6.149062 7.524969 3.526192 7.551892 0.000000 5.036868 4.760012 8.151000 7.653112 7.527267 2.494489 5.147310 4.788601 0.000000 4.119372 4.983668 8.081603 6.370517 7.562451 4.841666 4.619775 5.848580 3.170732 0.000000 6.381263 4.437479 7.141584 7.862152 7.695918 2.544602 7.667543 2.609533 4.426046 6.738007 0.000000 2.910882 3.069613 1.431219 2.445935 2.438964 6.089206 4.973356 6.268279 7.423064 6.978750 7.218984 0.000000 2.488437 2.374184 2.346586 1.420396 3.803678 5.702814 5.269315 5.248189 6.835160 6.133209 6.673774 1.544531 0.000000 2.483344 2.874277 2.430681 3.606936 1.422202 5.216541 3.763086 6.255484 6.536188 6.443383 6.719135 1.545301 2.555748 0.000000 1.425795 1.424843 3.518774 2.405434 4.144884 4.477637 4.382850 4.406107 5.332065 4.659571 5.761959 2.585176 1.548796 2.731435 0.000000 1.450814 2.996927 3.779468 3.672650 2.437804 4.998191 2.440864 6.352054 5.731403 5.197304 6.915333 2.544315 2.944657 1.540062 2.478928 0.000000 3.137418 1.451843 4.960020 4.689811 5.505150 2.439334 5.194549 2.379758 3.682799 4.343486 3.431298 4.515093 3.666858 4.201397 2.447107 4.045624 0.000000 3.272532 2.411015 5.786694 5.654102 5.537823 1.432484 4.360864 3.438177 2.403899 3.739539 3.521029 5.180568 4.634436 4.414356 3.251612 3.948477 1.545135 0.000000 2.393403 3.609780 4.942619 5.148334 3.008997 4.434142 1.426365 6.622334 4.985910 4.969178 6.673462 3.907392 4.319659 2.543657 3.527892 1.535784 4.276219 3.612689 0.000000 4.513910 2.357597 5.219821 5.544984 6.210661 2.693220 6.529166 1.424733 4.499571 5.716784 2.364438 5.192700 4.420599 5.010821 3.601015 5.238854 1.545176 2.609496 5.461672 0.000000 3.781165 3.580715 7.028164 6.261068 6.650107 2.431553 4.534568 4.076610 1.429147 2.430386 4.401506 6.232162 5.514660 5.515056 3.985605 4.683938 2.574554 1.547197 4.257066 3.723220 0.000000 3.218030 3.980825 7.086547 5.895270 6.372216 3.696248 3.571543 5.297612 2.459044 1.425742 5.858809 6.037053 5.388881 5.302465 3.873872 4.121482 3.439412 2.558817 3.710919 4.859549 1.536752 0.000000 5.375480 3.350969 5.946699 6.814412 6.513702 2.113623 6.792937 2.431991 4.375976 6.371444 1.217125 6.025616 5.565058 5.531786 4.733720 5.825917 2.587284 2.845942 5.692670 1.541719 4.054108 5.358331 0.000000 3.434305 4.082550 2.069435 2.471448 2.667650 7.094753 5.236499 7.285392 8.257560 7.496818 8.318877 1.113485 2.204023 2.219897 3.340904 2.943015 5.502552 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3.819788 0.000000 3.314652 2.111287 5.497893 4.539864 6.227224 3.250603 5.603155 2.353949 3.845003 3.871273 4.056634 4.943310 3.808949 4.849867 2.538196 4.507513 1.117342 2.221500 4.883587 2.175087 2.594569 3.316414 3.428888 5.826913 3.850945 4.479339 2.163258 5.322792 0.000000 2.724253 2.363606 5.293720 5.408760 4.580929 2.010819 3.398974 4.362360 2.998703 4.025583 4.288056 4.589369 4.342812 3.580787 3.060176 3.053959 2.191786 1.128344 2.529333 3.304312 2.235535 2.654722 3.443180 5.466418 4.831514 3.064204 3.553460 4.065271 2.968713 0.000000 2.527263 3.142070 5.184720 5.435353 3.673948 3.340612 2.085468 5.783154 3.991534 4.497542 5.657188 4.297887 4.462435 2.984793 3.413680 2.197804 3.500155 2.608902 1.114006 4.641829 3.347404 3.115157 4.747111 4.977990 5.195416 2.777550 4.091209 3.087857 4.196487 1.500692 0.000000 3.367157 4.310439 5.056138 5.832065 2.618455 4.936037 2.000466 7.324937 5.722674 6.016572 7.093991 4.197492 4.932332 2.691448 4.376053 2.203085 5.058514 4.371509 1.111115 6.061955 5.156593 4.726059 6.095762 4.609031 5.762735 2.819750 5.240971 2.712591 5.792107 3.244183 1.820348 0.000000 4.632440 2.334138 4.456354 5.099565 5.904484 3.624892 6.892686 2.031557 5.541425 6.492936 3.128666 4.667806 3.939848 4.738083 3.517510 5.249688 2.188884 3.450403 5.711842 1.119470 4.661574 5.626193 2.208955 5.739115 3.387981 3.965822 3.837863 6.227543 2.756812 3.910140 5.048649 6.233907 0.000000 4.321503 3.892725 7.428144 6.378103 7.429880 3.002914 5.505399 3.602141 1.986837 2.485323 4.375519 6.688548 5.745947 6.191997 4.246457 5.426372 2.676866 2.230049 5.219545 3.650642 1.120557 2.195645 4.195216 7.504574 6.018803 5.823027 3.825067 6.180255 2.294268 3.144385 4.355763 6.161881 4.616491 0.000000 4.680852 4.191208 0.987469 4.182346 2.568408 6.772759 6.266471 6.983062 8.563874 8.673298 7.510416 1.998420 3.229058 2.534340 4.266544 4.028619 5.576550 6.230139 5.023912 5.791391 7.536084 7.587325 6.307449 2.431434 3.267222 2.629284 5.276918 4.441878 6.231279 5.619427 5.339248 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13226 0.85944 0.93238 0.90088 1.17263 1.06027 1.22879 0.35938 0.22600 0.40088 1.13229 0.85939 0.93509 0.91783 1.02134 1.30381 1.12792 0.22547 0.44992 0.31636 1.13231 0.85947 0.94472 0.91056 1.23014 1.08754 1.13887 0.42005 0.37249 0.34205 1.13228 0.85951 0.94337 0.89979 1.33963 1.07288 1.05425 0.51994 0.27311 0.31583 1.13228 0.85949 0.94167 0.90851 1.07225 1.22678 1.16700 0.28900 0.41374 0.40401 1.13230 0.85944 0.93976 0.91671 1.06006 1.29036 1.10780 0.28991 0.49053 0.35430 1.13229 0.85952 0.94343 0.89514 1.26650 1.07621 1.11952 0.46587 0.35179 0.31715 1.13229 0.85953 0.94111 0.90096 1.00446 1.28976 1.16848 0.22346 0.49167 0.43498 1.13228 0.85952 0.94096 0.90276 1.16024 1.20917 1.09609 0.41183 0.41054 0.31547 1.13230 0.85952 0.94417 0.89514 1.03439 1.31772 1.10878 0.23946 0.50486 0.38190 1.13243 0.85928 0.96848 0.84178 1.08357 1.02751 1.30422 0.21535 0.36274 0.43377 1.17442 0.81400 0.74417 0.54453 0.89601 0.78522 0.88259 0.17266 0.04250 0.05039 1.17442 0.81393 0.74631 0.58319 0.86373 0.96364 0.73475 -0.01296 0.24651 0.02856 1.17438 0.81398 0.73774 0.57970 0.79761 0.89043 0.88443 0.06069 0.12218 0.18201 1.17456 0.81387 0.76708 0.56620 0.93753 0.72498 0.83288 0.11440 0.04831 0.16508 1.17444 0.81393 0.74767 0.53950 0.80582 0.90698 0.84666 0.08476 0.08563 0.11054 1.17449 0.81380 0.75274 0.56598 0.70689 0.89243 0.94848 -0.03183 -0.02032 0.13853 1.17440 0.81385 0.74405 0.56913 0.91937 0.89513 0.75244 0.12087 0.07825 0.04432 1.17437 0.81409 0.74536 0.62455 0.94243 0.75459 0.90435 0.18339 0.07080 0.12817 1.17440 0.81395 0.74721 0.58748 0.84672 0.86105 0.86765 0.12376 0.14999 0.04740 1.17443 0.81399 0.74692 0.55154 0.83455 0.88998 0.83579 0.13602 0.12383 0.10584 1.17436 0.81416 0.74302 0.62393 0.89317 0.90302 0.81649 0.15019 0.14292 0.10996 1.17465 0.81373 0.79980 0.46402 0.89459 0.64082 0.94198 0.10261 0.11681 0.13906 0.51185 0.26266 0.49932 0.20901 0.50188 0.19606 0.51170 0.22037 0.51167 0.25179 0.50785 0.25030 0.51186 0.27226 0.52013 0.28986 0.50910 0.23426 0.50291 0.24230 0.50722 0.22454 0.48505 0.15836 0.49094 0.17237 0.48972 0.17389 0.51523 0.29071 0.50556 0.21978 0.45524 0.14981 0.51841 0.27524 0.49056 0.15292 0.46566 0.17862 0.48508 0.15985 0.48968 0.16161 2.1067 -4.9163 0.0053 5.3486 -129.1419 -153.1495 -151.0613 4.8276 1.5253 3.6279 15.3090 -8.6986 -6.6104 4.8276 1.5253 3.6279 88.5592 12.3442 59.3735 -6.3900 -71.3863 -7.7996 20.4395 -19.2361 17.7605 53.4978 -4362.5551 -3085.7243 -1742.0428 24.7397 505.5675 274.1726 -109.0296 442.2075 -172.6391 -1269.3836 -1178.2111 -806.7710 -8.2569 165.4032 29.3385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454545 0.000000 4.213669 3.669010 0.000000 2.974876 3.681050 3.457618 0.000000 3.819900 4.340480 2.957188 4.767957 0.000000 4.026125 2.903644 5.718440 6.358183 5.099171 0.000000 2.723454 4.266997 6.212815 5.630636 4.505566 3.797477 0.000000 5.636001 3.682765 6.974298 6.893242 7.728410 3.591563 6.502123 0.000000 5.151269 4.893712 8.131895 7.866449 7.171714 2.774747 3.886668 4.451961 0.000000 6.178194 5.941573 9.550308 8.407353 9.168609 4.907805 5.595653 4.499054 2.818020 0.000000 6.440058 4.264910 6.657018 7.834626 7.147228 3.202011 6.945916 2.674079 5.014168 6.257820 0.000000 2.896610 3.103889 1.460482 2.507990 2.473998 5.231012 4.999333 6.735103 7.328996 8.669201 6.791423 0.000000 2.463215 2.437188 2.436482 1.468637 3.870632 5.133662 5.074321 5.881628 6.981637 7.844318 6.499338 1.555035 0.000000 2.526816 2.939510 2.462264 3.641652 1.476664 4.210201 3.850290 6.473836 6.280550 8.002256 6.267428 1.541543 2.583519 0.000000 1.482556 1.444193 3.576726 2.433815 4.216935 3.985709 4.002780 4.783217 5.527005 6.312514 5.695578 2.573471 1.542265 2.746719 0.000000 1.511000 3.087339 3.830973 3.686945 2.488361 4.052831 2.482672 6.445352 5.489217 7.081799 6.665898 2.558483 2.984329 1.541670 2.541817 0.000000 3.216340 1.485217 5.131976 4.822479 5.573458 2.415075 4.402631 2.434929 3.869509 4.614345 3.618993 4.568051 3.778690 4.226833 2.487647 4.045563 0.000000 3.335905 2.476051 5.895528 5.704751 5.546915 1.471871 3.437627 3.099814 2.431104 3.860700 3.849522 5.173602 4.691543 4.385906 3.281002 3.882865 1.536394 0.000000 2.457239 3.624313 4.995415 5.143252 3.114021 3.343460 1.476728 6.348900 4.438879 6.444906 6.354855 3.922583 4.334456 2.565831 3.533501 1.541053 4.142736 3.412003 0.000000 4.639678 2.410085 5.542920 5.796193 6.382030 2.880298 5.790585 1.451262 4.571676 5.227950 2.415741 5.368283 4.639347 5.140673 3.679066 5.307459 1.544781 2.588945 5.372877 0.000000 4.576445 3.896937 7.421334 6.966969 7.006862 2.457422 4.176682 3.101086 1.498673 2.460724 4.243347 6.680437 6.085960 5.889259 4.603110 5.227985 2.631886 1.540653 4.558256 3.303019 0.000000 4.802631 4.512743 8.115688 6.986176 7.868568 3.864002 4.607876 3.624134 2.476377 1.459813 5.452505 7.233004 6.386671 6.637478 4.856841 5.773361 3.235915 2.602582 5.303742 4.064210 1.537219 0.000000 5.272914 3.029624 5.498581 6.584722 6.089570 2.549590 6.064532 2.450237 4.767791 6.059811 1.260250 5.561789 5.240972 5.107369 4.468840 5.532103 2.589267 3.068906 5.396765 1.536071 3.858761 5.013643 0.000000 3.292677 4.085046 2.125074 2.454217 2.668532 6.161041 5.306908 7.745713 8.077967 9.368785 7.894026 1.116500 2.165366 2.167893 3.277738 2.861353 5.506983 6.033182 4.327387 6.414304 7.503087 7.946104 6.662657 0.000000 3.420881 2.611823 2.374331 2.054964 4.524298 5.435720 5.992907 5.653454 7.450114 8.199278 6.230291 2.170299 1.099554 3.310079 2.185255 3.958604 3.888756 5.054634 5.204444 4.402832 6.416931 6.747193 5.005633 2.877842 0.000000 2.919979 2.453856 2.614170 4.236712 2.041217 3.392975 4.035578 5.704727 5.763221 7.605968 5.230847 2.168522 2.927182 1.101156 2.829724 2.183506 3.647145 3.809748 2.706929 4.344586 5.332201 6.263627 4.107549 3.072489 3.390438 0.000000 2.036885 2.114698 4.485328 2.539863 5.285037 4.546671 4.456045 4.668296 5.662343 5.929887 6.078764 3.515220 2.188249 3.827239 1.107276 3.413898 2.616189 3.534822 4.311516 3.817980 4.591633 4.502549 4.914625 4.076376 2.630564 3.925648 0.000000 2.080648 4.075865 4.261433 3.740302 2.710350 5.116777 2.817000 7.471108 6.309153 7.793490 7.775669 2.901775 3.430229 2.194029 3.259279 1.110341 5.047124 4.878332 2.188310 6.357696 6.133145 6.528626 6.635196 2.761085 4.491049 3.099058 3.986766 0.000000 3.337718 2.125963 5.681492 4.677435 6.288374 3.386292 4.723134 2.590697 4.207848 4.264534 4.446401 5.000414 3.922845 4.864963 2.576003 4.490573 1.110056 2.179064 4.724894 2.162364 2.836658 2.868514 3.517058 5.829607 4.032136 4.471420 2.216078 5.362170 0.000000 2.544890 2.611670 5.755808 5.244526 5.080275 2.109741 2.403296 4.104016 2.645234 4.091458 4.890136 4.803157 4.387756 3.936673 2.943065 3.099706 2.143992 1.109404 2.593907 3.504802 2.144886 2.811371 4.018044 5.514452 4.975232 3.615691 3.227789 3.989652 2.541508 0.000000 2.848049 3.171057 4.929210 5.480326 3.344445 2.316588 2.131036 5.551996 3.848236 6.063800 5.314081 4.087729 4.435631 2.702026 3.528742 2.177130 3.533045 2.710810 1.106690 4.577022 3.922500 4.925806 4.421706 4.733534 5.128166 2.375773 4.345493 3.094132 4.305918 2.199778 0.000000 3.406836 4.591867 5.375302 5.862750 2.940272 4.083314 2.083414 7.319880 5.131297 7.327344 7.055721 4.391319 5.092629 2.942055 4.504401 2.182971 5.178795 4.390306 1.102256 6.318830 5.465304 6.275841 6.161925 4.647829 5.974246 3.175897 5.335874 2.462608 5.813127 3.627988 1.799741 0.000000 4.850170 2.500709 5.143960 5.394377 6.498464 3.819399 6.442527 2.115778 5.630707 6.095278 3.032736 5.137960 4.285154 5.227235 3.625649 5.579461 2.146241 3.501617 5.924005 1.113129 4.318695 4.888171 2.137007 6.176495 3.809982 4.501854 3.706301 6.575112 2.504063 4.263382 5.220982 6.869666 0.000000 5.449483 4.332745 7.842884 7.644534 7.627846 2.709574 5.185252 2.538552 2.057946 2.726357 3.582723 7.274875 6.670430 6.529278 5.260382 6.064491 2.960815 2.197147 5.411644 3.084660 1.100154 2.173683 3.496410 8.182531 6.846101 5.832899 5.253614 7.035101 3.239337 3.078731 4.634418 6.280863 4.148680 0.000000 4.716915 4.293019 0.993451 4.285326 2.497137 5.928170 6.373504 7.561925 8.408687 10.064912 6.941353 2.003157 3.296320 2.526692 4.301264 4.022465 5.725201 6.306326 5.037304 6.112769 7.844469 8.658995 5.849622 2.460627 3.351921 2.670122 5.289741 4.394566 6.384767 6.145899 4.972747 5.221565 5.814942 8.261337 0.000000 2.547211 3.925501 4.004019 0.993780 4.677809 6.341586 5.030026 7.183767 7.597786 8.154792 8.183531 2.785177 2.014796 3.603080 2.527193 3.274872 4.970825 5.621825 4.706559 6.141351 6.826552 6.772896 6.938213 2.542582 2.876344 4.338288 2.603116 3.124584 4.793194 4.988422 5.214771 5.393383 5.899589 7.615833 4.708183 0.000000 4.014239 4.969186 3.342035 4.707057 0.993973 5.902407 4.710617 8.484930 7.777310 9.675141 8.074229 2.688849 4.095688 2.034169 4.575455 2.683419 6.229479 6.205779 3.475581 7.154075 7.638861 8.375079 6.983662 2.454790 4.852614 2.881433 5.569747 2.482409 6.832533 5.607969 3.965930 3.195518 7.232393 8.341961 2.914122 4.499075 0.000000 4.177902 4.459609 7.884700 6.451128 7.475988 4.139784 3.912010 4.433089 2.820464 2.130858 6.189418 6.845610 6.012941 6.258094 4.486373 5.202403 3.448158 2.789574 4.798138 4.598822 2.187119 1.116103 5.576997 7.433317 6.524433 6.063113 4.093879 5.820817 3.000490 2.544874 4.648572 5.766253 5.330258 3.097747 8.428200 6.104693 7.868698 0.000000 4.984212 4.385977 8.021165 6.751152 8.176177 4.278645 5.339156 3.078529 3.430946 2.057690 5.328347 7.224938 6.198895 6.844867 4.736793 6.118248 3.048962 2.960305 5.890095 3.682964 2.180404 1.102544 4.871920 7.970883 6.412431 6.453062 4.216642 6.895813 2.413460 3.325493 5.488499 6.927286 4.346152 2.488665 8.659250 6.657925 8.693411 1.808172 0.000000 4.738087 3.873643 6.631903 7.251920 5.723596 0.996700 3.944125 4.053605 2.205347 4.688405 3.539449 6.115141 6.071496 4.977932 4.875183 4.686521 3.240081 2.006661 3.696884 3.630287 2.394423 3.894671 3.207239 6.997462 6.418925 4.202859 5.380626 5.686372 4.098531 2.549694 2.702028 4.297375 4.651381 2.567767 6.772017 7.161467 6.507794 4.238356 4.489853 0.000000 4.966788 2.800796 4.623913 6.182625 5.169681 2.589356 5.836707 3.459214 5.204391 6.796349 2.084030 4.810132 4.754538 4.318075 4.209132 4.976982 2.908092 3.356401 4.932396 2.267505 4.450017 5.653871 1.106946 5.914472 4.548420 3.262733 4.873466 6.063062 3.941614 4.098523 3.976663 5.592158 2.601503 4.288698 4.867842 6.553000 6.096138 6.050838 5.600817 3.354683 0.000000 2.103682 3.878055 6.051352 4.973615 4.772476 3.957852 0.995690 6.152499 4.010255 5.249148 6.946416 4.760103 4.560797 3.867496 3.397706 2.415657 3.985983 3.248443 2.000429 5.477221 3.992722 4.156941 5.993919 5.056107 5.485100 4.117313 3.669663 2.736608 4.104452 2.139251 2.594652 2.834058 6.045144 5.048948 6.360133 4.346261 4.935813 3.340428 4.767908 4.251347 5.847014 0.000000 6.381115 4.339001 7.438748 7.716351 8.116097 3.743710 7.035905 1.003176 4.645921 4.919923 2.052510 7.322382 6.610222 6.966217 5.567892 7.036683 3.176887 3.601768 6.810847 1.979443 3.492739 4.234577 2.320462 8.374533 6.345350 6.093689 5.568669 8.101813 3.524337 4.684898 5.909670 7.707071 2.656812 2.681543 7.941600 8.026132 8.937732 5.133753 3.823393 4.063050 3.424199 6.802125 0.000000 4.644444 4.857976 7.916624 7.496506 6.716811 2.996128 3.026677 5.094758 0.998060 3.210757 5.685826 6.982638 6.707170 5.878600 5.269113 4.909670 4.047657 2.562036 3.786527 5.018581 2.052309 2.736208 5.266227 7.626771 7.307508 5.513369 5.438157 5.620269 4.346458 2.337260 3.401486 4.439812 6.011494 2.893531 8.167436 7.119192 7.228678 2.667655 3.764147 2.538670 5.543522 3.211801 5.404990 0.000000 6.367269 6.221039 9.748518 8.828664 9.087834 4.751234 5.367639 4.945791 2.263182 0.994901 6.323802 8.860151 8.190590 8.034247 6.651621 7.086745 4.949238 3.919817 6.250361 5.579054 2.466597 1.992734 6.192967 9.555894 8.608524 7.615744 6.410422 7.794499 4.793140 4.105756 5.847311 7.031519 6.541238 2.754159 10.176451 8.528334 9.607721 2.523421 2.851296 4.345204 6.870488 5.191175 5.239687 2.672813 0.000000 0.3424699 0.1717749 0.1506045 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14674 LenP2D= 45987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.81D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 261 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.81271638560 -1295.78617218118 0.026544204421 -1296.19340053394 -0.407228352761 -1296.21422591478 -0.020825380842 -1296.25447546522 -0.040249550440 -1296.25768739862 -0.003211933397 -1296.25774965614 -0.000062257523 -1296.25776994718 -0.000020291041 -1296.25770575425 0.000064192926 -1296.25770705570 -0.000001301452 -1296.25770668724 0.000000368467 -1296.25770767930 -0.000000992059 -1296.25770774613 -0.000000066836 -1296.25770774842 -0.000000002286 -1296.25770774855 -0.000000000136 -1296.25770774862 -0.000000000066 -1296.25770775 16 1.292009632742e+03 -7.736712723552e+03 2.802041293233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.28824576e-01 -1.93422123e+00 2.06630937e-03 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 8 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 1 1 -0.007275896 -0.020964661 -0.025150320 0.008150949 0.013579434 -0.000783182 0.009887091 0.020771011 0.010782591 0.008447785 0.000736557 -0.034416679 0.021098133 -0.005810756 0.023132542 -0.014526136 -0.003770492 0.019307251 -0.004405465 -0.026865999 -0.004744194 -0.026702977 0.011881854 -0.008874117 -0.031738109 -0.013744680 0.012621230 -0.013176690 -0.010151537 -0.023490726 -0.065248830 0.033179447 0.029166806 -0.014255046 0.004569190 0.009300625 -0.008571785 0.007793035 -0.002242103 -0.011550936 0.007212758 -0.007761721 0.003672374 0.012609555 0.005122572 0.001647108 0.002019041 0.014053845 0.014185953 -0.001527128 0.001484717 0.005452102 -0.005376996 -0.002711460 0.012929705 -0.000526968 0.011034432 0.004844930 0.006100503 -0.006578764 0.011183914 0.003507060 -0.006249727 0.010571054 0.011266700 -0.009761789 0.046030185 -0.015103535 -0.023583681 -0.004857212 -0.008153984 -0.002248112 -0.000185962 -0.016473948 0.005572408 0.003265938 -0.004431901 -0.014143659 0.004584859 0.008084049 0.001478725 0.004809038 -0.001031608 0.009438348 0.001295418 0.002349887 0.005857860 -0.014785101 0.010233539 -0.011316938 0.011000101 0.001531065 0.000348318 -0.002403043 0.006562773 -0.003804271 -0.001728097 -0.011470695 0.004647360 0.012218684 -0.004183172 0.001347813 0.003082615 -0.001370534 0.002715433 -0.000179274 -0.005532243 -0.000595655 0.004347920 -0.004442940 -0.005263661 0.003686599 0.000038170 0.009784459 -0.004866022 -0.000038179 0.008834129 0.011439761 -0.002322788 0.000246200 0.008861350 0.002549955 0.006838500 -0.003855905 0.000462191 -0.005216413 0.006252472 0.000649022 0.002675396 0.002078898 -0.003274332 0.002433935 -0.004712451 -0.001117721 0.000711677 0.065248830 0.012973023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.32230883176 -1296.32233815692 -0.000029325161 -1296.32233669181 0.000001465103 -1296.32233893997 -0.000002248159 -1296.32233894425 -0.000000004277 -1296.32233896006 -0.000000015815 -1296.32233896208 -0.000000002021 -1296.32233896207 0.000000000012 -1296.32233896209 -0.000000000014 -1296.32233896 9 1.290645817834e+03 -7.681915279032e+03 2.775216869552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13241 0.85932 0.94113 0.92392 1.21904 1.05016 1.13126 0.40576 0.28427 0.36395 1.13236 0.85935 0.93832 0.93266 0.97773 1.25858 1.18485 0.20667 0.44016 0.35094 1.13236 0.85943 0.94696 0.91986 1.27171 1.06601 1.09941 0.45878 0.37047 0.31642 1.13237 0.85942 0.94832 0.91861 1.30302 1.04826 1.08060 0.50875 0.25938 0.36836 1.13239 0.85940 0.94811 0.92449 1.03765 1.25900 1.13004 0.27264 0.45483 0.40697 1.13233 0.85946 0.93951 0.94074 1.24696 1.22325 0.96904 0.46665 0.45113 0.24392 1.13236 0.85948 0.94565 0.91437 1.23942 1.15456 1.03742 0.48422 0.43651 0.26647 1.13233 0.85948 0.94188 0.92267 0.96549 1.31556 1.16405 0.24599 0.51333 0.40535 1.13239 0.85944 0.94559 0.92870 1.19582 1.03470 1.19286 0.42771 0.28071 0.45994 1.13236 0.85947 0.94864 0.90521 1.06883 1.20015 1.16587 0.36252 0.39857 0.38695 1.13257 0.85914 0.97835 0.86660 1.15943 0.97482 1.22602 0.29582 0.35909 0.37986 1.17444 0.81401 0.74056 0.54641 0.90684 0.76872 0.87508 0.17114 0.02760 0.03304 1.17443 0.81396 0.74435 0.58252 0.84104 0.96134 0.75247 0.01619 0.21485 0.04035 1.17441 0.81396 0.73837 0.58153 0.82614 0.89404 0.84031 0.11182 0.11754 0.13779 1.17462 0.81387 0.76564 0.57529 0.89420 0.72092 0.85590 0.06867 0.07175 0.18480 1.17449 0.81395 0.74701 0.55116 0.84753 0.90903 0.77739 0.11457 0.08675 0.09387 1.17447 0.81387 0.74608 0.58688 0.69324 0.88972 0.95779 -0.02897 0.00011 0.16560 1.17441 0.81392 0.74091 0.58188 0.91779 0.92135 0.72474 0.05604 0.14707 -0.03449 1.17438 0.81413 0.74282 0.63448 0.87704 0.84127 0.87652 0.12208 0.13302 0.10590 1.17439 0.81398 0.74443 0.59657 0.74786 0.91083 0.91433 0.01178 0.17951 0.08079 1.17447 0.81397 0.74426 0.57580 0.91851 0.78198 0.84230 0.13810 0.11680 0.12901 1.17438 0.81423 0.74256 0.60407 0.77555 0.91436 0.90623 0.06918 0.19770 0.11609 1.17472 0.81388 0.80583 0.45799 0.93373 0.63150 0.88060 0.12938 0.13633 0.09058 0.51045 0.29362 0.50944 0.20308 0.51015 0.18074 0.51378 0.22369 0.51501 0.25589 0.51304 0.25419 0.51352 0.28376 0.51100 0.23409 0.51375 0.24588 0.50644 0.25334 0.51150 0.19434 0.48110 0.16070 0.48523 0.16985 0.48679 0.18008 0.51258 0.31889 0.51291 0.24386 0.46980 0.14855 0.50794 0.27305 0.47840 0.16573 0.46532 0.16657 0.47899 0.16302 0.47940 0.16678 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 H H -0.311229 -0.281609 -0.441405 -0.427094 -0.425517 -0.472997 -0.470450 -0.466109 -0.457862 -0.428580 -0.231704 -0.057828 -0.141491 -0.235908 -0.125649 -0.115746 0.001208 -0.043618 -0.321644 -0.174469 -0.235201 -0.314356 -0.054534 0.195924 0.287488 0.309110 0.262533 0.229103 0.232769 0.202719 0.254913 0.240365 0.240220 0.294153 0.358200 0.344921 0.333136 0.168531 0.243239 0.381652 0.219018 0.355872 0.368118 0.357992 0.353816 0.00000 1.90873759e+00 -1.06133731e+00 -2.94257264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8515 -2.6977 -0.7479 5.6013 -147.8083 -146.9620 -149.2831 -9.7620 1.3664 0.2949 0.2095 1.0558 -1.2653 -9.7620 1.3664 0.2949 203.7862 43.5528 39.4524 5.3859 -30.1966 68.7612 11.1434 -14.5413 9.5346 46.3526 -5864.0248 -2511.3667 -1544.5956 -513.4618 69.5871 -128.0850 -60.0368 263.3595 -42.3446 -1418.8792 -1429.8408 -691.1921 -20.1747 101.2072 -92.7415 0 -1296.322339 5.642E-9 3.287E-5 0.1557532,0.7849569,-0.9407101,-7.257792,1.0158897,0.2192187 C01 [X(C12H22O11)] 1.9087376 -1.0613373 -0.2942573 @ -0.000005119 -0.000084753 -0.000054047 0.000085390 -0.000077653 -0.000103200 -0.000005833 -0.000007791 0.000020831 0.000035607 -0.000013380 0.000025716 -0.000004799 -0.000018624 -0.000012566 0.000038781 -0.000011769 -0.000002612 -0.000005843 -0.000048967 0.000042410 -0.000001340 -0.000011577 0.000015064 -0.000012787 -0.000024028 0.000020896 -0.000000552 0.000010395 -0.000001450 0.000049928 -0.000004572 -0.000023081 0.000053205 -0.000020146 0.000008119 -0.000004570 -0.000049653 0.000011593 -0.000002516 0.000022691 -0.000035678 -0.000064075 0.000127669 0.000160210 0.000006205 0.000025202 0.000023308 -0.000087729 0.000039891 0.000002259 0.000029504 0.000003774 0.000013381 0.000028780 -0.000020596 0.000041964 -0.000012734 0.000000004 -0.000030025 0.000019143 0.000030075 -0.000009052 -0.000009300 0.000013104 -0.000054996 -0.000022618 0.000006231 0.000046090 -0.000008289 0.000024626 0.000006363 -0.000011195 0.000006680 -0.000009665 -0.000004012 0.000010662 0.000014533 0.000004533 0.000013050 -0.000017853 -0.000013854 0.000007889 0.000005696 0.000028592 0.000009024 -0.000009564 -0.000049732 0.000007336 0.000011136 0.000007436 0.000021826 -0.000012834 -0.000015777 -0.000016841 -0.000006894 0.000010724 0.000013281 0.000019802 -0.000012825 -0.000023510 0.000002528 0.000001858 -0.000011466 0.000002225 -0.000010609 -0.000002694 -0.000010792 -0.000008224 -0.000018164 0.000006754 -0.000000935 0.000020213 0.000033682 0.000005098 0.000014008 -0.000003423 -0.000016859 0.000001911 -0.000005598 -0.000005708 -0.000010387 0.000008312 -0.000006723 0.000037603 -0.000071407 0.000022823 -0.000009536 -0.000026764 -0.000015035 0.000021759 -0.000030470 -0.000008015 -0.000002794 -0.000010902 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000194642 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21807.inp" -scrdir="/scratch/" chk=000194642-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194642 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 16 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 1 1 15.9949146 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 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 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 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| 0.000275 0.000087 0.093660 0.025809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.428233e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2319.7302543843 274 640 274 91 91 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454545 0.000000 4.213669 3.669010 0.000000 2.974876 3.681049 3.457617 0.000000 3.819900 4.340480 2.957188 4.767957 0.000000 4.026125 2.903644 5.718440 6.358183 5.099172 0.000000 2.723454 4.266997 6.212816 5.630636 4.505567 3.797478 0.000000 5.636001 3.682765 6.974298 6.893242 7.728410 3.591563 6.502122 0.000000 5.151269 4.893711 8.131895 7.866449 7.171714 2.774747 3.886667 4.451961 0.000000 6.178195 5.941573 9.550308 8.407353 9.168609 4.907805 5.595653 4.499054 2.818020 0.000000 6.440058 4.264910 6.657018 7.834625 7.147228 3.202010 6.945916 2.674080 5.014168 6.257820 0.000000 2.896611 3.103890 1.460482 2.507990 2.473998 5.231013 4.999334 6.735103 7.328996 8.669202 6.791422 0.000000 2.463215 2.437188 2.436482 1.468637 3.870632 5.133662 5.074321 5.881628 6.981636 7.844318 6.499338 1.555035 0.000000 2.526816 2.939510 2.462264 3.641652 1.476664 4.210202 3.850290 6.473836 6.280550 8.002256 6.267428 1.541543 2.583519 0.000000 1.482556 1.444193 3.576726 2.433815 4.216936 3.985710 4.002781 4.783216 5.527005 6.312514 5.695577 2.573472 1.542265 2.746719 0.000000 1.510999 3.087339 3.830973 3.686945 2.488361 4.052831 2.482672 6.445351 5.489217 7.081799 6.665898 2.558483 2.984329 1.541669 2.541817 0.000000 3.216340 1.485217 5.131976 4.822479 5.573458 2.415075 4.402632 2.434928 3.869509 4.614345 3.618993 4.568052 3.778689 4.226834 2.487647 4.045563 0.000000 3.335905 2.476051 5.895529 5.704751 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2.375772 4.345493 3.094131 4.305917 2.199778 0.000000 3.406836 4.591867 5.375303 5.862750 2.940272 4.083314 2.083414 7.319880 5.131297 7.327344 7.055721 4.391319 5.092629 2.942055 4.504402 2.182971 5.178795 4.390307 1.102256 6.318830 5.465304 6.275841 6.161926 4.647829 5.974247 3.175897 5.335874 2.462608 5.813126 3.627988 1.799741 0.000000 4.850170 2.500709 5.143960 5.394377 6.498465 3.819399 6.442527 2.115778 5.630707 6.095278 3.032735 5.137961 4.285155 5.227235 3.625649 5.579461 2.146241 3.501617 5.924005 1.113129 4.318695 4.888171 2.137006 6.176495 3.809983 4.501854 3.706301 6.575111 2.504064 4.263381 5.220981 6.869666 0.000000 5.449484 4.332745 7.842885 7.644535 7.627847 2.709574 5.185253 2.538552 2.057946 2.726357 3.582723 7.274875 6.670430 6.529279 5.260382 6.064492 2.960815 2.197147 5.411645 3.084661 1.100154 2.173684 3.496410 8.182531 6.846101 5.832899 5.253614 7.035101 3.239337 3.078731 4.634418 6.280863 4.148680 0.000000 4.716916 4.293019 0.993451 4.285326 2.497137 5.928171 6.373505 7.561926 8.408687 10.064913 6.941353 2.003156 3.296320 2.526692 4.301264 4.022466 5.725201 6.306327 5.037304 6.112769 7.844469 8.658995 5.849622 2.460627 3.351921 2.670122 5.289742 4.394566 6.384767 6.145899 4.972747 5.221565 5.814943 8.261338 0.000000 2.547211 3.925501 4.004020 0.993780 4.677809 6.341587 5.030026 7.183767 7.597786 8.154793 8.183531 2.785178 2.014797 3.603080 2.527193 3.274872 4.970825 5.621826 4.706559 6.141351 6.826552 6.772896 6.938213 2.542581 2.876344 4.338287 2.603117 3.124584 4.793194 4.988422 5.214771 5.393383 5.899590 7.615834 4.708183 0.000000 4.014238 4.969186 3.342035 4.707057 0.993972 5.902407 4.710617 8.484930 7.777309 9.675141 8.074228 2.688848 4.095688 2.034169 4.575456 2.683419 6.229479 6.205779 3.475580 7.154074 7.638860 8.375079 6.983662 2.454791 4.852614 2.881432 5.569747 2.482409 6.832533 5.607969 3.965929 3.195518 7.232393 8.341961 2.914123 4.499075 0.000000 4.177903 4.459609 7.884701 6.451128 7.475988 4.139784 3.912010 4.433089 2.820464 2.130858 6.189419 6.845611 6.012941 6.258094 4.486372 5.202403 3.448158 2.789574 4.798139 4.598823 2.187119 1.116104 5.576998 7.433316 6.524433 6.063113 4.093879 5.820817 3.000490 2.544875 4.648572 5.766253 5.330258 3.097748 8.428200 6.104693 7.868698 0.000000 4.984212 4.385977 8.021165 6.751152 8.176177 4.278645 5.339156 3.078529 3.430946 2.057690 5.328347 7.224938 6.198895 6.844867 4.736793 6.118248 3.048962 2.960305 5.890095 3.682964 2.180404 1.102544 4.871920 7.970883 6.412431 6.453062 4.216642 6.895813 2.413460 3.325493 5.488499 6.927286 4.346152 2.488665 8.659250 6.657925 8.693411 1.808173 0.000000 4.738087 3.873643 6.631903 7.251920 5.723597 0.996699 3.944125 4.053605 2.205347 4.688406 3.539448 6.115142 6.071496 4.977932 4.875183 4.686521 3.240081 2.006661 3.696885 3.630287 2.394423 3.894671 3.207239 6.997462 6.418925 4.202860 5.380626 5.686372 4.098530 2.549694 2.702029 4.297376 4.651381 2.567767 6.772017 7.161467 6.507793 4.238356 4.489854 0.000000 4.966788 2.800796 4.623913 6.182624 5.169681 2.589356 5.836707 3.459214 5.204392 6.796349 2.084029 4.810132 4.754537 4.318076 4.209131 4.976982 2.908092 3.356401 4.932396 2.267505 4.450017 5.653870 1.106946 5.914471 4.548419 3.262733 4.873465 6.063062 3.941614 4.098522 3.976663 5.592158 2.601503 4.288698 4.867842 6.553000 6.096138 6.050839 5.600817 3.354683 0.000000 2.103682 3.878054 6.051352 4.973615 4.772477 3.957852 0.995690 6.152498 4.010254 5.249148 6.946415 4.760104 4.560797 3.867496 3.397706 2.415657 3.985983 3.248443 2.000429 5.477220 3.992721 4.156940 5.993918 5.056107 5.485100 4.117313 3.669663 2.736608 4.104451 2.139250 2.594652 2.834058 6.045143 5.048948 6.360133 4.346261 4.935813 3.340428 4.767907 4.251346 5.847013 0.000000 6.381115 4.339001 7.438748 7.716351 8.116097 3.743709 7.035905 1.003176 4.645921 4.919923 2.052510 7.322382 6.610222 6.966218 5.567892 7.036683 3.176887 3.601767 6.810847 1.979443 3.492739 4.234577 2.320461 8.374533 6.345350 6.093689 5.568669 8.101813 3.524338 4.684898 5.909670 7.707071 2.656811 2.681543 7.941600 8.026132 8.937732 5.133753 3.823393 4.063049 3.424200 6.802125 0.000000 4.644444 4.857976 7.916624 7.496506 6.716812 2.996128 3.026677 5.094758 0.998060 3.210757 5.685827 6.982638 6.707170 5.878601 5.269113 4.909670 4.047658 2.562037 3.786528 5.018581 2.052309 2.736208 5.266228 7.626771 7.307508 5.513369 5.438157 5.620268 4.346458 2.337261 3.401487 4.439812 6.011494 2.893532 8.167437 7.119193 7.228677 2.667655 3.764148 2.538671 5.543522 3.211800 5.404990 0.000000 6.367269 6.221039 9.748518 8.828665 9.087834 4.751234 5.367639 4.945790 2.263182 0.994901 6.323802 8.860151 8.190590 8.034248 6.651621 7.086745 4.949238 3.919817 6.250362 5.579054 2.466597 1.992735 6.192967 9.555894 8.608524 7.615744 6.410422 7.794498 4.793140 4.105757 5.847311 7.031519 6.541238 2.754159 10.176452 8.528335 9.607721 2.523421 2.851296 4.345204 6.870488 5.191175 5.239686 2.672813 0.000000 C12H22O11 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:22,23,19,21,20,16,18,14,12,13,17,15,10,11,7,9,8,6,5,3,4,1,2/CRV:2.3,14.1/rA:45OOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s1s14;s2;s6s17;s7s16;s8s17;s9s18;s10s21;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s3;s4;s5;s22;s22;s6;s23;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3424699 0.1717749 0.1506045 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= 16653 NPrTT= 84804 LenC2= 14674 LenP2D= 45987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.81D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 261 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.90780389014 -1296.04304267660 -0.135238786461 -1296.24176619016 -0.198723513565 -1295.48076534216 0.761000848007 -1296.23698469498 -0.756219352822 -1296.32144277444 -0.084458079466 -1296.32189175590 -0.000448981458 -1296.32212711587 -0.000235359972 -1296.32213657727 -0.000009461392 -1296.32233298377 -0.000196406509 -1296.32233426914 -0.000001285370 -1296.32233350141 0.000000767730 -1296.32233462106 -0.000001119645 -1296.32233467092 -0.000000049857 -1296.32233467158 -0.000000000663 -1296.32233467165 -0.000000000067 -1296.32233467175 -0.000000000106 -1296.32233467 17 1.290645821946e+03 -7.681915149365e+03 2.775216738363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.69D+02 3.11D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.84D+01 2.09D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 9.38D-02 2.24D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 5.14D-05 5.62D-04. 91 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.93D-09 4.61D-06. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 6.53D-13 8.48D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 4.87D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.651 2.054 161.944 1.456 -0.432 152.872 277.124 11.521 269.466 -3.398 -8.915 271.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7893.200S 2017-10-20T23:12:38.000+02:00 -18.81671 -18.81312 -18.80266 -18.79970 -18.79326 -18.78586 -18.78437 -18.77913 -18.77885 -18.77790 -18.76289 -10.03717 -10.00452 -9.99710 -9.99306 -9.98487 -9.98454 -9.98291 -9.98208 -9.98159 -9.97868 -9.96086 -9.96039 -1.01194 -0.98609 -0.97754 -0.97435 -0.96200 -0.95674 -0.94981 -0.94398 -0.94302 -0.93619 -0.92796 -0.75958 -0.74498 -0.72409 -0.70275 -0.65576 -0.64775 -0.62297 -0.60080 -0.58808 -0.57695 -0.55240 -0.53731 -0.51492 -0.50742 -0.50006 -0.49003 -0.48312 -0.47435 -0.46883 -0.46598 -0.45921 -0.45545 -0.44181 -0.43779 -0.42685 -0.41900 -0.41477 -0.40733 -0.40272 -0.39188 -0.39086 -0.38031 -0.37154 -0.36311 -0.36097 -0.35816 -0.35026 -0.33045 -0.32770 -0.31693 -0.31226 -0.31012 -0.30562 -0.30387 -0.29570 -0.28601 -0.28358 -0.27811 -0.26748 -0.26458 -0.25483 -0.24550 -0.24375 -0.23619 -0.23392 -0.22845 -0.22393 -0.08362 -0.02499 -0.00993 -0.00161 0.01246 0.01906 0.03662 0.03816 0.04707 0.05610 0.06565 0.07401 0.07802 0.08224 0.08437 0.08990 0.09744 0.10142 0.10558 0.10853 0.11235 0.11685 0.12179 0.12479 0.13436 0.13804 0.13988 0.14246 0.14870 0.15640 0.15923 0.16380 0.16880 0.17446 0.17757 0.18707 0.19713 0.20021 0.20756 0.21312 0.22070 0.22930 0.23720 0.24552 0.26001 0.27176 0.28157 0.28736 0.28899 0.29643 0.31096 0.31748 0.32914 0.34405 0.34769 0.35144 0.35311 0.36092 0.37027 0.37515 0.37949 0.38654 0.39005 0.39248 0.39569 0.40166 0.41026 0.41549 0.42379 0.42958 0.45866 0.46331 0.47754 0.48490 0.48917 0.50421 0.50818 0.51668 0.54729 0.56626 0.59288 0.59592 0.60594 0.61574 0.61738 0.63159 0.63646 0.65615 0.66698 0.67675 0.68627 0.69139 0.71062 0.72580 0.73104 0.75172 0.77063 0.77526 0.78294 0.79350 0.80095 0.82016 0.82449 0.83185 0.84008 0.84553 0.86662 0.87597 0.88445 0.88868 0.89712 0.90214 0.90419 0.91472 0.92221 0.93153 0.93963 0.95934 0.96933 0.97915 0.99018 1.00175 1.00314 1.01449 1.01732 1.03180 1.03306 1.04881 1.06122 1.07080 1.07822 1.09247 1.09908 1.11031 1.11866 1.13706 1.15367 1.16333 1.17828 1.19531 1.20932 1.23736 1.25629 1.31439 1.32057 1.38944 1.40819 1.44586 1.48336 1.61930 1.62718 1.63959 1.64243 1.66180 1.68357 1.71632 1.74520 1.81034 1.82379 1.89867 22.36276 22.39573 22.44525 22.48862 22.52684 22.53346 22.58161 22.58380 22.59863 22.62082 22.64332 22.65668 41.44564 41.46201 41.46771 41.47548 41.48251 41.48980 41.50541 41.50923 41.53922 41.54912 41.57964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 H H -0.311277 -0.281607 -0.441409 -0.427133 -0.425519 -0.472871 -0.470489 -0.465988 -0.457814 -0.428550 -0.231604 -0.057932 -0.141207 -0.236054 -0.125819 -0.115650 0.001574 -0.044206 -0.321437 -0.174801 -0.235096 -0.314457 -0.054608 0.195912 0.287386 0.309155 0.262676 0.229117 0.232852 0.202730 0.254851 0.240322 0.240203 0.294171 0.358208 0.344904 0.333135 0.168572 0.243292 0.381672 0.218971 0.355864 0.368141 0.357989 0.353831 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 23 O O O O O O O O O O O C C C C C C C C C C C C -0.311277 -0.281607 -0.083202 -0.082228 -0.092383 -0.091199 -0.114625 -0.097847 -0.099825 -0.074720 -0.231604 0.137980 0.146179 0.073100 0.136857 0.113468 0.234426 0.158524 0.173736 0.065402 0.059075 0.097406 0.164363 0.00000 -1.80255934e+00 -1.26775125e+00 -1.79928078e-02 1.86651225e+02 2.05353232e+00 1.61944046e+02 1.45591169e+00 -4.32250442e-01 1.52871981e+02 -11.8391 -7.3185 0.0004 0.0009 0.0010 5.1976 20.2177 23.7716 25.8323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5117 23.1939 25.7557 46.4449 57.6237 67.9297 86.3531 95.4250 109.2876 118.9976 129.5626 159.5446 165.5796 178.4251 194.9972 211.4212 219.3286 237.8513 259.5399 264.6091 277.1972 295.7626 304.7441 307.8046 338.0927 344.2940 368.9407 381.3811 394.5636 401.3746 404.4678 416.7449 437.1386 454.5297 464.7407 470.4420 484.2390 489.3897 511.4068 535.1758 548.0170 574.7176 586.5543 601.6222 633.8564 699.1900 725.1311 742.6784 790.8212 805.2382 819.9418 867.3291 895.2433 918.1573 932.6670 935.9947 948.1524 954.3623 981.2118 991.7222 1002.2852 1006.0531 1013.8747 1022.9580 1029.6108 1059.9903 1062.2416 1068.1937 1082.7995 1097.4038 1107.0335 1117.1563 1122.7598 1155.2915 1163.4720 1181.1353 1182.2569 1204.5689 1212.7723 1227.7213 1252.7026 1258.1659 1262.9605 1267.4103 1272.3953 1287.4156 1295.0464 1305.9479 1321.6933 1330.0926 1330.5974 1333.2772 1337.6107 1344.2654 1353.1431 1355.0166 1361.4660 1363.6261 1372.7899 1376.0007 1382.7235 1392.1280 1397.6702 1403.4843 1468.9075 1493.5318 1596.2091 2906.9684 2910.5553 2944.2632 2976.3416 2981.8207 2991.9860 2999.0656 3022.2478 3030.3916 3074.5082 3085.6987 3095.5416 3106.9117 3108.8831 3368.0587 3465.0839 3476.0017 3485.2859 3505.0473 3517.7872 3521.0293 3531.5174 6.6195 6.7136 7.0516 7.4993 5.5890 5.4340 7.3963 6.7427 4.5098 6.4414 4.2172 5.5003 5.6822 6.1211 3.5851 5.9367 5.0115 5.4121 3.9999 5.2671 4.6279 5.8726 5.5182 5.1823 4.0715 1.2343 3.6366 3.0567 2.7060 1.6218 1.4525 2.6743 3.8262 1.4802 2.2522 1.2653 1.3266 3.9531 2.2103 2.7811 1.1979 3.8056 3.4736 2.6968 1.4232 4.0047 4.0588 3.3505 3.8481 3.7580 3.1955 3.9945 3.7076 4.0222 5.5423 5.9812 3.8734 2.0911 3.7271 3.6915 4.7441 2.1580 4.3037 2.6380 3.2158 3.0789 3.5388 3.6359 3.3106 2.6248 2.3384 2.4450 2.1385 1.1429 1.1699 1.1798 1.1963 1.3786 1.3095 1.2781 1.3037 1.2120 1.2455 1.4718 1.1349 1.2905 1.2735 1.2816 1.2312 1.1752 1.2586 1.3233 1.3491 1.1810 1.2624 1.2118 1.3022 1.4404 1.3040 1.3791 1.4141 1.3841 1.4135 1.2428 1.0828 1.0767 7.8002 1.0708 1.0827 1.0810 1.0841 1.0812 1.0845 1.0661 1.0869 1.0914 1.0901 1.1005 1.0867 1.0871 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