Gaussian 09 GINC-KIMIK2069 CBGUSER 000184020 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:19,17,18,13,15,16,8,11,10,14,5,6,12,9,7,4,1,3,2/E:(2,3)/CRV:1.3,6.3/rA:45OOOOCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s2s4s5;s6;s1;s7;s8s9;s3s10;s5;s12;s9;s9;s14;s14;s16;s5;s6;s8;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s4;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13308.inp" -scrdir="/scratch/" chk=000184020.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 000184020 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R46 1 1 2 2 3 4 4 5 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 6 9 3 7 12 7 37 6 7 13 20 8 21 10 11 22 23 11 15 16 12 24 25 26 27 14 28 29 30 31 17 18 32 33 34 35 19 36 38 39 40 41 42 43 44 45 1.4549 1.4641 1.4241 1.4733 1.4619 1.4084 1.0116 1.5421 1.5474 1.5262 1.1251 1.5371 1.1098 1.5388 1.5339 1.1049 1.1033 1.5487 1.5268 1.5128 1.5353 1.1004 1.1095 1.1049 1.1024 1.5445 1.1088 1.0947 1.096 1.1039 1.5306 1.5309 1.1224 1.0993 1.0934 1.0968 1.3287 1.0916 1.0958 1.0967 1.0947 1.1004 1.0946 1.0938 1.0809 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 6 3 2 7 6 6 6 7 7 13 1 1 1 5 5 8 2 2 2 4 4 5 6 6 6 11 11 22 1 1 1 11 11 15 7 7 7 12 12 24 8 8 8 9 9 26 3 3 3 10 10 14 5 5 5 29 29 30 12 12 12 17 17 18 9 9 9 33 33 34 9 9 19 14 14 14 38 38 39 14 14 14 41 41 42 16 16 44 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 9 7 12 37 7 13 20 13 20 20 5 8 21 8 21 21 4 5 10 5 10 10 11 22 23 22 23 23 11 15 16 15 16 16 12 24 25 24 25 25 9 26 27 26 27 27 10 14 28 14 28 28 29 30 31 30 31 31 17 18 32 18 32 32 33 34 35 34 35 35 19 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 45 111.6878 106.8307 106.8836 112.9961 111.0998 112.8766 107.7121 110.3587 106.3367 108.1619 107.1103 105.7764 103.2754 114.732 111.6622 113.2264 103.8034 106.0847 106.1761 113.4111 106.2748 119.7353 105.4103 110.2977 112.5984 110.8599 111.5723 106.1892 106.138 104.4348 109.7872 113.8147 111.7145 110.549 103.7462 112.4293 109.5785 112.2191 112.3156 106.64 106.0057 110.6536 111.5482 111.1258 111.5686 106.0295 103.6257 109.9828 101.8736 113.9715 113.8875 112.3368 112.6014 111.5505 109.9297 107.9084 107.5946 107.0192 110.6683 109.581 107.4441 111.1665 109.3205 108.5618 110.4114 112.2777 110.9817 107.9282 106.4313 108.5872 124.712 113.546 121.73 111.655 110.7003 112.061 107.0453 107.965 107.1697 110.2927 111.2227 112.3359 107.4381 107.6626 107.6863 123.7608 123.2648 112.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 6 6 6 7 3 3 3 2 2 2 37 37 37 7 7 7 13 13 13 20 20 20 6 6 6 13 13 13 20 20 20 6 6 6 7 7 7 20 20 20 1 1 1 5 5 5 21 21 21 2 2 2 4 4 4 5 5 5 6 6 6 22 22 22 23 23 23 1 1 1 15 15 15 16 16 16 1 1 1 11 11 11 16 16 16 1 1 11 11 15 15 7 7 7 24 24 24 25 25 25 3 3 3 10 10 10 28 28 28 12 12 12 18 18 18 32 32 32 12 12 12 17 17 17 32 32 32 9 9 36 36 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 6 6 6 9 9 9 3 7 7 7 12 12 12 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 5 8 21 11 15 16 12 4 5 10 10 14 28 2 5 10 1 8 21 1 8 21 1 8 21 2 4 10 2 4 10 2 4 10 29 30 31 29 30 31 29 30 31 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 33 34 35 33 34 35 33 34 35 19 36 19 36 19 36 3 14 28 3 14 28 3 14 28 17 18 32 17 18 32 17 18 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 44 45 103.7542 -19.056 -138.2464 7.4731 128.0388 -113.4194 -33.9016 129.1059 -111.1153 17.2828 36.0914 -86.1151 154.5644 94.1578 -20.5043 -154.091 65.2116 -177.7234 -47.1712 -170.2095 -53.1445 77.4077 -50.8752 66.1898 -163.258 -157.4048 -44.112 82.6869 76.606 -170.1011 -43.3023 -40.4736 72.8193 -160.3819 -49.967 71.534 -169.9155 75.0158 -163.4832 -44.9328 -169.0408 -47.5397 71.0107 22.6665 -97.0538 144.5257 -95.1566 145.1231 26.7025 135.0567 15.3363 -103.0842 4.5936 -116.882 124.719 -105.4956 133.0288 14.6299 124.4558 2.9803 -115.4187 -18.204 102.382 -139.8353 101.1438 -138.2702 -20.4875 -140.7246 -20.1386 97.6442 7.2195 -113.0597 128.8377 -107.071 132.6497 14.5472 126.8606 6.5814 -111.5212 56.573 177.0631 -61.1992 171.8713 -67.6385 54.0991 -61.4487 59.0415 -179.2209 -8.746 172.5005 -126.2126 55.0339 105.9488 -72.8047 -23.9952 95.5169 -133.805 97.6209 -142.867 -12.1889 -142.2448 -22.7327 107.9454 -176.6482 -53.7061 64.0642 67.502 -169.5559 -51.7857 -63.9359 59.0062 176.7764 -61.8642 178.9802 59.3997 176.1188 56.9631 -62.6174 56.2854 -62.8703 177.5492 52.7997 171.9002 -67.3097 175.4462 -65.4532 55.3369 -64.2704 54.8301 175.6202 -179.487 0.5598 -0.8305 179.2163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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= 13861 NPrTT= 69112 LenC2= 12465 LenP2D= 39689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.58D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00166 0.00321 0.00350 0.00366 0.00407 0.00419 0.00497 0.00582 0.00616 0.00883 0.00962 0.01640 0.02853 0.03043 0.03072 0.03155 0.03289 0.03382 0.03645 0.03660 0.04008 0.04166 0.04576 0.04663 0.04771 0.04934 0.05047 0.05054 0.05316 0.05375 0.05408 0.05443 0.05536 0.05542 0.05587 0.05603 0.05622 0.05695 0.05709 0.05969 0.06298 0.06547 0.06791 0.06883 0.06913 0.07006 0.07913 0.08046 0.08231 0.08920 0.09174 0.10080 0.11946 0.14339 0.14451 0.14964 0.15309 0.15458 0.15886 0.15961 0.15971 0.15995 0.15999 0.16001 0.16008 0.16010 0.16020 0.16034 0.16049 0.16072 0.16149 0.16231 0.16420 0.17154 0.17916 0.18344 0.18871 0.19372 0.19810 0.20392 0.22623 0.25603 0.25736 0.26122 0.27079 0.27764 0.28110 0.28142 0.28891 0.29031 0.29325 0.29701 0.29784 0.30042 0.30694 0.31357 0.31643 0.32361 0.32649 0.32748 0.32871 0.33150 0.33241 0.33288 0.33423 0.33576 0.33654 0.33781 0.33862 0.33971 0.34057 0.34075 0.34154 0.34261 0.34283 0.34303 0.34337 0.34411 0.34575 0.34652 0.35246 0.35888 0.36144 0.38459 0.43752 0.45241 0.52190 0.60349 RFO step: Lambda=-3.83886321D-07. 1 2 3 0.00144880 0.00000141 0.00000000 0.00000166 0.00000126 0.00000126 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 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.84750 2.84386 2.93006 2.84347 2.81956 2.73243 1.91041 2.93957 2.96312 2.91997 2.09602 2.91726 2.09016 2.93074 2.92296 2.08819 2.08067 2.95282 2.92192 2.87343 2.92010 2.08183 2.07813 2.08657 2.08439 2.92373 2.09749 2.09087 2.08595 2.08547 2.92469 2.92114 2.08925 2.08418 2.08910 2.08694 2.55943 2.08114 2.08739 2.08865 2.09457 2.08504 2.08899 2.09486 2.07061 2.06885 1.93687 1.87102 1.81121 1.90950 1.94862 1.97140 1.87220 1.94616 1.82962 1.88755 1.89612 1.80924 1.84745 2.02874 1.91830 1.95137 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2.73884 2.06547 0.06850 -2.24879 1.12883 -3.12343 -0.88474 -2.94452 -0.91360 1.32509 -0.86640 1.16452 -2.87997 -2.82067 -0.78709 1.44386 1.23922 -3.01038 -0.77943 -0.79929 1.23430 -2.81794 -0.80615 1.29944 -2.91412 1.40500 -2.77260 -0.70298 -2.87526 -0.76967 1.29995 0.57590 -1.48051 2.70746 -1.50249 2.72429 0.62907 2.55810 0.50169 -1.59352 0.47021 -1.56969 2.59136 -1.53609 2.70719 0.58506 2.48699 0.44709 -1.67505 -0.64630 1.41398 -2.75377 1.39943 -2.82348 -0.70805 -2.77982 -0.71955 1.39589 0.46130 -1.60891 2.58166 -1.54997 2.66301 0.57039 2.55169 0.48148 -1.61114 0.97063 3.06073 -1.11738 2.95146 -1.24163 0.86345 -1.13622 0.95387 3.05896 0.14193 -3.00683 -1.87653 1.25789 2.20633 -0.94243 -0.74373 1.39618 -2.64746 1.32234 -2.82093 -0.58139 -2.82250 -0.68259 1.55695 -3.10522 -0.96195 1.10921 1.13740 -3.00251 -0.93136 -1.11492 1.02835 3.09951 -1.12388 3.07593 0.99781 3.02657 0.94319 -1.13493 0.93091 -1.15246 3.05260 0.96474 3.06324 -1.13257 3.10673 -1.07795 1.00942 -1.08640 1.01210 3.09948 3.13122 -0.01538 -0.00282 3.13377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000024 0.007790 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.392318e-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 4 4 5 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 6 9 3 7 12 7 37 6 7 13 20 8 21 10 11 22 23 11 15 16 12 24 25 26 27 14 28 29 30 31 17 18 32 33 34 35 19 36 38 39 40 41 42 43 44 45 1.5068 1.5049 1.5505 1.5047 1.492 1.4459 1.0109 1.5556 1.568 1.5452 1.1092 1.5437 1.1061 1.5509 1.5468 1.105 1.101 1.5626 1.5462 1.5206 1.5452 1.1017 1.0997 1.1042 1.103 1.5472 1.1099 1.1064 1.1038 1.1036 1.5477 1.5458 1.1056 1.1029 1.1055 1.1044 1.3544 1.1013 1.1046 1.1053 1.1084 1.1034 1.1054 1.1086 1.0957 1.0948 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 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 A88 6 3 2 7 6 6 6 7 7 13 1 1 1 5 5 8 2 2 2 4 4 5 6 6 6 11 11 22 1 1 1 11 11 15 7 7 7 12 12 24 8 8 8 9 9 26 3 3 3 10 10 14 5 5 5 29 29 30 12 12 12 17 17 18 9 9 9 33 33 34 9 9 19 14 14 14 38 38 39 14 14 14 41 41 42 16 16 44 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 9 7 12 37 7 13 20 13 20 20 5 8 21 8 21 21 4 5 10 5 10 10 11 22 23 22 23 23 11 15 16 15 16 16 12 24 25 24 25 25 9 26 27 26 27 27 10 14 28 14 28 28 29 30 31 30 31 31 17 18 32 18 32 32 33 34 35 34 35 35 19 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 45 110.9743 107.2018 103.7744 109.4065 111.6477 112.953 107.2689 111.5069 104.8292 108.1488 108.6396 103.6619 105.8513 116.2381 109.9107 111.8054 107.8423 104.3978 104.595 112.2388 108.6501 118.2933 103.6621 109.4923 112.8192 110.3752 112.6572 107.8011 104.0155 106.8631 110.9192 112.4034 111.914 110.4406 103.5508 111.1395 109.8989 108.997 113.4748 109.667 103.9852 110.7518 112.5568 109.9283 111.4384 108.1577 101.6374 112.2783 102.862 116.9431 111.7432 110.2149 112.2577 111.0323 109.5714 107.7196 108.6179 107.491 110.7627 109.8338 107.3724 110.8609 108.6946 109.231 109.7959 110.8687 110.8077 108.4056 108.3239 108.5642 127.6386 113.1237 119.2366 112.0898 110.027 111.3586 107.3378 108.3517 107.4841 110.7062 110.6002 111.027 108.4543 108.1722 107.7746 120.5145 122.9065 116.5784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 6 6 6 7 3 3 3 2 2 2 37 37 37 7 7 7 13 13 13 20 20 20 6 6 6 13 13 13 20 20 20 6 6 6 7 7 7 20 20 20 1 1 1 5 5 5 21 21 21 2 2 2 4 4 4 5 5 5 6 6 6 22 22 22 23 23 23 1 1 1 15 15 15 16 16 16 1 1 1 11 11 11 16 16 16 1 1 11 11 15 15 7 7 7 24 24 24 25 25 25 3 3 3 10 10 10 28 28 28 12 12 12 18 18 18 32 32 32 12 12 12 17 17 17 32 32 32 9 9 36 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 6 6 6 9 9 9 3 7 7 7 12 12 12 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 5 8 21 11 15 16 12 4 5 10 10 14 28 2 5 10 1 8 21 1 8 21 1 8 21 2 4 10 2 4 10 2 4 10 29 30 31 29 30 31 29 30 31 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 33 34 35 33 34 35 33 34 35 19 36 19 36 19 36 3 14 28 3 14 28 3 14 28 17 18 32 17 18 32 17 18 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 44 107.1881 -17.0165 -134.8173 -5.8543 113.2324 -126.3335 -24.9827 113.7186 -126.736 -1.81 41.1076 -84.6466 156.8917 118.3289 3.8839 -128.8393 64.7083 -178.9226 -50.6808 -168.6769 -52.3077 75.9341 -49.606 66.7632 -164.995 -161.6022 -45.0687 82.6989 70.9988 -172.4677 -44.7001 -45.7871 70.7464 -161.486 -46.2152 74.4289 -166.9865 80.4746 -158.8814 -40.2968 -164.7753 -44.1312 74.4533 33.0859 -84.6974 155.2516 -86.0255 156.1912 36.1402 146.6643 28.881 -91.17 26.9786 -89.9056 148.5131 -87.9852 155.1305 33.5493 142.5713 25.6871 -95.8942 -37.0588 80.975 -157.8104 80.1087 -161.8575 -40.6429 -159.3322 -41.2985 79.9161 26.3979 -92.2024 147.8978 -88.8348 152.5649 32.665 146.2052 27.6049 -92.295 55.64 175.3992 -63.9791 169.136 -71.1049 49.5169 -65.0997 54.6594 175.2812 8.1511 -172.2587 -107.5221 72.068 126.4382 -53.9716 -42.6148 79.992 -151.6907 75.7647 -161.6285 -33.3112 -161.717 -39.1102 89.2071 -177.942 -55.1498 63.5177 65.1368 -172.0711 -53.4036 -63.9125 58.8796 177.5472 -64.2422 176.4011 57.3294 173.5637 54.207 -64.8647 53.4932 -65.8635 175.0648 55.3192 175.5578 -64.8461 178.0533 -61.708 57.888 -62.1965 58.0421 177.6381 179.3994 -0.8912 -0.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:19,17,18,13,15,16,8,11,10,14,5,6,12,9,7,4,1,3,2/E:(2,3)/CRV:1.3,6.3/rA:45OOOOCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s2s4s5;s6;s1;s7;s8s9;s3s10;s5;s12;s9;s9;s14;s14;s16;s5;s6;s8;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s4;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033659 0.000000 5.217075 1.424124 0.000000 2.559210 2.268125 3.319122 0.000000 2.411461 2.414238 3.299325 2.471806 0.000000 1.454920 3.760163 4.684390 2.856091 1.542117 0.000000 2.953189 1.473338 2.326780 1.408371 1.547419 2.547692 0.000000 2.386491 4.979588 5.866959 4.345257 2.593070 1.537051 3.947254 0.000000 1.464118 4.998475 6.273876 3.824914 3.313252 2.415542 4.166386 2.462004 0.000000 4.043930 2.408725 2.356158 2.359281 2.669198 3.402773 1.538826 4.777939 5.400500 0.000000 2.408874 5.462902 6.582823 4.734210 3.350852 2.443040 4.635310 1.533914 1.548714 5.765928 0.000000 5.305824 2.318277 1.461853 3.226647 3.664939 4.737841 2.418218 6.060754 6.579445 1.535263 6.962649 0.000000 3.786250 3.048930 3.356034 3.784163 1.526170 2.556791 2.523272 3.048156 4.537765 3.020724 4.113935 3.768348 0.000000 5.987370 3.077623 2.462881 3.544948 4.798999 5.736093 3.320342 7.181770 7.291620 2.582517 7.937459 1.544528 5.193047 0.000000 2.364197 6.246676 7.518166 4.672635 4.640956 3.486185 5.294471 3.468869 1.526849 6.369772 2.576700 7.642852 5.882019 8.196622 0.000000 2.435542 4.823300 6.208637 4.006054 3.733919 3.421046 4.417129 3.611564 1.512810 5.861472 2.533926 6.774509 5.004254 7.364296 2.498281 0.000000 6.630414 4.409037 3.813835 4.324389 5.697491 6.358503 4.255581 7.819213 8.036722 3.133276 8.700183 2.529256 6.054952 1.530604 8.757725 8.317283 0.000000 7.232933 3.750560 2.856765 4.774600 5.844153 6.977333 4.456972 8.360467 8.438319 3.901016 9.051949 2.512807 6.079941 1.530924 9.436239 8.313917 2.525601 0.000000 2.786072 4.051734 5.474044 3.381444 3.670634 3.779807 3.933807 4.394084 2.518606 5.422667 3.633115 6.111026 5.031603 6.515232 3.459101 1.328714 7.567286 7.343281 0.000000 2.559078 2.450865 3.576258 2.807994 1.125070 2.167855 2.153992 2.877088 3.043662 3.545509 3.133813 4.284584 2.159953 5.299974 4.513846 3.038509 6.380982 6.172460 2.903477 0.000000 2.022348 4.139303 4.862585 2.949645 2.207520 1.109759 2.723547 2.222493 3.205648 3.084083 3.322200 4.575403 2.980930 5.515523 3.930656 4.338007 5.879498 6.882143 4.623582 3.097109 0.000000 2.958726 5.849658 6.649515 4.987826 3.464004 2.182121 4.669618 1.104917 3.069117 5.258608 2.186492 6.650106 3.788459 7.754034 3.649791 4.422759 8.208197 9.023190 5.282175 3.919176 2.373960 0.000000 3.297586 5.036993 5.763406 4.883890 2.691197 2.209763 4.187237 1.103284 3.351769 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5.570814 4.693374 5.055087 7.259909 7.090087 3.857378 2.958103 7.013792 8.144869 3.083101 5.621051 6.279190 5.049295 0.000000 2.648794 6.673507 7.972421 4.747882 5.122384 3.917799 5.576681 4.071282 2.182254 6.534496 3.526311 7.699431 6.432965 7.771372 1.102898 2.805018 7.948016 9.122694 3.675804 5.087054 4.204692 3.932368 5.161822 7.046205 6.167787 4.339564 3.752492 8.656286 6.676877 6.611734 7.286042 6.958644 0.000000 3.428577 7.400549 8.804527 5.883712 5.578207 4.388926 6.431008 3.913396 2.197896 7.525139 2.935394 8.755233 6.676445 9.037756 1.105506 2.738717 9.382443 10.350856 4.010097 5.359621 4.923407 3.772104 4.863852 7.862791 7.331040 3.733707 2.652527 9.691867 6.992144 6.554922 7.601210 8.239784 1.791221 0.000000 2.734291 6.866822 8.098899 5.231034 4.824236 3.363868 5.647827 2.967478 2.196262 6.458838 2.763629 7.833988 5.818014 8.223712 1.104363 3.482280 8.385533 9.655240 4.603654 4.968360 3.575084 2.472869 3.991770 6.698367 6.127641 3.827107 2.746065 8.667447 5.881911 5.846638 6.822632 7.578776 1.789372 1.794195 0.000000 3.467750 6.312535 7.848289 5.292300 5.052785 4.520633 5.817444 4.354805 2.200045 7.234262 2.942045 8.161605 6.236784 8.388176 2.759348 1.101293 9.100028 9.451412 2.122324 4.371672 5.416054 4.836506 5.116237 7.679705 7.341977 2.959933 3.109354 9.185478 6.917953 6.062928 6.910109 7.477262 3.136708 2.517049 3.768109 0.000000 1.681041 3.047529 4.254339 1.010943 2.428211 2.375511 2.020926 3.748272 2.963715 3.164521 3.873963 4.052136 3.940781 4.182437 3.924086 3.286086 4.755296 5.478480 2.948008 2.570900 2.688169 4.315558 4.489672 3.938591 3.131466 4.054535 4.891193 5.092085 4.378367 4.594667 4.382675 3.394874 3.775136 4.876239 4.302505 4.380943 0.000000 5.465078 4.543154 4.248131 3.454565 5.170377 5.402006 3.808950 6.897628 6.948478 2.914558 7.673355 2.856820 5.912327 2.213877 7.506617 7.468613 1.104600 3.519968 6.994163 5.884449 4.801045 7.151361 7.371625 3.758628 2.220309 7.938373 8.662141 3.270120 5.761084 6.982859 5.903322 2.497899 7.111882 8.585087 7.491671 8.547409 4.208721 0.000000 6.771690 5.209409 4.699901 4.446349 6.436427 6.872924 4.920748 8.407763 8.191415 4.202809 9.021612 3.506262 7.203486 2.188279 8.807273 8.449266 1.105268 2.746649 7.737608 6.969660 6.417906 8.757947 8.881921 5.092245 3.812102 9.169848 10.045909 3.813720 7.199565 8.271925 7.000385 2.546891 8.311100 9.840589 8.939026 9.513821 5.290107 1.780285 0.000000 6.952058 5.039078 4.178413 4.742084 6.128855 6.662351 4.710464 8.130030 8.440222 3.523986 8.997191 2.792022 6.536745 2.207580 9.138867 8.916246 1.108400 2.853855 8.341170 6.847382 6.086240 8.461539 8.419346 4.110686 3.220942 9.135813 10.024024 2.620482 6.341695 7.639430 6.258933 3.103678 8.820513 10.214892 9.105819 10.013390 5.637690 1.794341 1.785021 0.000000 7.088834 3.479585 2.552105 4.563827 5.766481 6.945590 4.366398 8.345507 8.286215 4.173814 8.745970 2.744052 6.189295 2.193851 9.439723 8.185185 3.510799 1.103356 7.197899 5.909845 6.976083 9.099254 8.508588 4.841706 4.750459 8.432219 9.847932 3.060563 6.605298 7.093211 5.495497 2.537751 9.249525 10.339300 9.772692 9.207844 5.529236 4.375593 3.778675 3.848219 0.000000 7.530770 4.678829 3.944339 4.929752 6.696715 7.601681 5.156260 9.104579 8.807163 4.801563 9.512584 3.498842 7.340730 2.194077 9.748899 8.726243 2.814834 1.105448 7.732662 6.934121 7.469495 9.721762 9.433885 5.640703 4.996124 9.360793 10.600764 3.803802 7.630671 8.322736 6.818975 2.510361 9.366409 10.689207 10.074560 9.759892 5.881276 3.800604 2.558916 3.248391 1.792093 0.000000 7.835809 4.581059 3.355401 5.309418 6.535867 7.556889 5.072143 9.002768 9.188324 4.318852 9.644720 2.828804 6.816361 2.201837 10.201220 9.319810 2.791905 1.108553 8.462570 6.943878 7.327278 9.611967 9.152122 4.873560 4.658706 9.478304 10.740127 2.609595 6.954894 7.828518 6.167336 3.105542 9.965168 11.189622 10.377641 10.391188 6.319762 3.839594 3.058649 2.648420 1.791426 1.788603 0.000000 4.003627 5.235821 6.721599 4.511339 4.994605 5.088245 5.205458 5.551713 3.560305 6.702109 4.462498 7.195426 6.304044 7.149532 4.517889 2.131207 8.073051 7.924474 1.095719 4.142896 5.960468 6.283386 6.219458 7.363700 6.955370 4.114211 5.071521 8.277738 7.164720 6.372792 6.629028 6.140108 4.475051 4.675659 5.526706 2.448704 3.911208 7.774975 8.335875 9.059741 7.560331 8.094210 8.955075 0.000000 2.625927 3.664347 5.133251 2.653327 3.436062 3.624540 3.413887 4.494456 2.891849 4.870489 3.872228 5.432973 4.879878 5.445650 4.060103 2.155005 6.322152 6.389999 1.094790 2.807219 4.375792 5.247698 5.188709 5.585199 5.094195 3.678525 4.774121 6.520959 5.649430 5.199259 5.205305 4.478993 3.973781 4.642005 4.857352 3.117738 2.095863 5.985351 6.688004 7.278191 6.146198 6.663536 7.374608 1.863493 0.000000 0.7151878 0.2012047 0.1876102 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= 238 238 238 238 238 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 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= 13861 NPrTT= 69112 LenC2= 12443 LenP2D= 39440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.78D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 238 238 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -886.382228171404 -886.515597224346 -0.133369052942 -886.794290496083 -0.278693271737 -886.807590001066 -0.013299504983 -886.814477390177 -0.006887389111 -886.814745374283 -0.000267984106 -886.814775659376 -0.000030285093 -886.814783254073 -0.000007594697 -886.814969479088 -0.000186225015 -886.814972760308 -0.000003281220 -886.814972187748 0.000000572560 -886.814973037046 -0.000000849298 -886.814973054341 -0.000000017295 -886.814973055145 -0.000000000804 -886.814973055201 -0.000000000055 -886.814973055222 -0.000000000021 -886.814973055 16 8.834752068155e+02 -5.356990187349e+03 1.943553900651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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. -1.33152273e+00 1.26235674e+00 -3.73047290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002358766 -0.010417004 -0.013317911 -0.031091236 -0.028223591 0.000460224 0.037211926 0.020719979 0.044476698 -0.007717021 -0.018761229 -0.025431370 -0.002712605 0.001819382 0.004059078 0.009955208 0.005355666 0.002440433 -0.012649750 -0.001500882 -0.010169277 0.000115226 0.014606984 -0.001961295 -0.004489757 -0.002914929 -0.003153890 0.001741588 0.012580432 -0.006295770 -0.011053751 -0.000230629 0.007149635 0.009889297 -0.001038385 -0.007560752 0.004523314 -0.001008995 0.010806660 -0.003364361 -0.003350407 -0.001279727 -0.003668010 -0.002443867 -0.008081772 -0.016972557 0.012661721 -0.004089868 -0.000761743 -0.002611171 -0.004973353 -0.003610430 -0.007091789 0.004491616 0.018883816 -0.016800928 0.003666788 0.005431953 0.006138453 -0.006465714 0.000924025 0.004306061 0.006795857 0.000208661 -0.001101023 -0.001272084 0.000530615 -0.000604531 -0.001529221 -0.000263548 0.000492240 0.003107376 -0.002923932 -0.002387612 0.006708521 0.001649640 -0.001833756 -0.000154960 -0.000428983 -0.000213886 -0.001784645 0.002865624 -0.000525290 -0.004662017 0.001239182 0.006246697 -0.003775026 -0.003475053 0.001554499 0.002733690 0.000325593 -0.000214413 0.000481695 0.003826105 0.007027683 0.003028795 0.001913843 -0.003142795 0.000472078 -0.007853494 -0.002329916 0.001175126 -0.000613655 0.006129850 -0.000354413 -0.004390194 -0.003776845 0.002819189 0.012363578 0.016515681 -0.002099508 -0.002824560 0.002731219 -0.005139466 0.003273686 -0.004152484 -0.002292026 0.004350482 0.006151429 0.004003754 -0.001063189 -0.000552800 0.001689439 0.003982472 -0.004853465 -0.003928992 0.005535034 0.007121094 0.001948260 -0.004584679 -0.008376807 0.005898527 -0.001869595 -0.001699642 0.001359618 0.044476698 0.009049802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.844834741037 -886.844892445002 -0.000057703965 -886.844891891756 0.000000553246 -886.845199268758 -0.000307377001 -886.845201840063 -0.000002571305 -886.845200695416 0.000001144647 -886.845202192567 -0.000001497151 -886.845202252383 -0.000000059817 -886.845202253623 -0.000000001240 -886.845202253805 -0.000000000182 -886.845202253841 -0.000000000036 -886.845202254 11 8.824060067479e+02 -5.305503171074e+03 1.918459761309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792003 -18.788440 -18.780333 -18.739259 -9.998776 -9.977180 -9.966638 -9.944781 -9.918646 -9.916902 -9.915651 -9.911979 -9.900404 -9.896418 -9.896251 -9.893014 -9.886097 -9.874557 -9.864099 -0.985075 -0.950401 -0.915177 -0.814696 -0.747608 -0.740498 -0.719728 -0.699423 -0.677637 -0.664904 -0.622925 -0.600595 -0.592514 -0.563592 -0.551594 -0.544630 -0.514811 -0.500580 -0.491901 -0.468545 -0.451230 -0.439179 -0.425618 -0.419694 -0.407408 -0.404330 -0.392350 -0.389004 -0.378067 -0.372979 -0.368379 -0.356758 -0.353758 -0.349910 -0.346105 -0.340453 -0.334803 -0.332766 -0.325938 -0.324261 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0.02434 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13238 0.85939 0.93569 0.94248 1.03578 1.08343 1.28809 0.31370 0.32358 0.46583 1.13282 0.85874 0.99024 0.94060 0.87405 1.24842 1.13692 0.23987 0.43144 0.33277 1.13281 0.85881 0.99125 0.93447 0.86282 1.32008 1.07716 0.23007 0.43344 0.33015 1.13229 0.85945 0.93796 0.91938 1.15035 1.15540 1.15203 0.33598 0.41249 0.39902 1.17432 0.81398 0.72251 0.59950 0.86008 0.89384 0.86875 0.04879 0.11354 0.04381 1.17452 0.81393 0.74283 0.59331 0.91193 0.73075 0.87555 0.07635 0.04907 0.12658 1.17465 0.81381 0.75985 0.48590 0.90895 0.78863 0.72395 0.02815 0.08366 0.03110 1.17427 0.81416 0.72361 0.65554 0.84248 0.89560 0.93498 0.05498 0.15284 0.24206 1.17456 0.81387 0.75249 0.48633 0.68590 0.90085 0.89727 -0.04431 -0.01786 0.00708 1.17425 0.81409 0.72641 0.66430 0.84036 0.90771 0.93840 0.07671 0.16951 0.22358 1.17430 0.81419 0.72599 0.65128 0.90890 0.84504 0.90896 0.22979 0.08178 0.18903 1.17452 0.81389 0.75154 0.57357 0.89188 0.89892 0.73613 0.07622 0.13199 0.05014 1.17422 0.81429 0.72223 0.72138 0.93238 0.87788 0.90406 0.26002 0.16439 0.21025 1.17432 0.81416 0.72667 0.53732 0.89685 0.87683 0.84855 0.05990 0.11341 0.00303 1.17425 0.81426 0.72788 0.69823 0.91261 0.92974 0.86835 0.21053 0.24644 0.14732 1.17447 0.81406 0.76055 0.44855 0.93423 0.86989 0.77802 0.07775 0.04021 0.20904 1.17426 0.81434 0.72458 0.69476 0.90937 0.91250 0.88019 0.22626 0.22325 0.16280 1.17426 0.81431 0.72384 0.70126 0.88580 0.90411 0.91427 0.18080 0.20532 0.21381 1.17444 0.81424 0.75401 0.60715 0.94268 0.90159 0.76592 0.15788 0.19918 0.24684 0.51073 0.21658 0.51859 0.22803 0.51419 0.25568 0.51339 0.24513 0.51527 0.24424 0.50985 0.25122 0.51324 0.23921 0.51315 0.25090 0.51306 0.25380 0.51110 0.28353 0.51271 0.27096 0.50543 0.21934 0.51159 0.20036 0.50807 0.24315 0.50966 0.28222 0.51120 0.26584 0.51392 0.27183 0.45469 0.16270 0.51314 0.26289 0.51035 0.27001 0.51050 0.28957 0.50838 0.23946 0.51114 0.27863 0.51056 0.29914 0.51247 0.27366 0.50988 0.24879 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.380361 -0.185880 -0.171040 -0.454346 -0.139115 -0.094824 0.201341 -0.490512 0.343817 -0.535314 -0.529269 -0.098796 -0.781098 -0.051020 -0.729622 -0.106772 -0.722322 -0.717779 -0.563931 0.272689 0.253379 0.230131 0.241486 0.240482 0.238929 0.247559 0.235947 0.233133 0.205366 0.216322 0.275224 0.288053 0.248778 0.208113 0.222963 0.214251 0.382615 0.223965 0.219639 0.199932 0.252163 0.210227 0.190300 0.213870 0.241327 0.00000 -1.65087842e+00 1.37052158e+00 -8.31375432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1961 3.4835 -2.1131 5.8487 -102.6653 -111.8851 -126.0178 2.8388 -4.6259 0.5038 10.8574 1.6376 -12.4951 2.8388 -4.6259 0.5038 -91.1625 -16.0580 -54.7625 -21.6522 1.5437 -31.9472 -38.0474 0.7861 -8.5498 5.3251 -5879.0253 -1232.9548 -1155.3807 110.6517 -406.5686 63.3975 -125.8933 -474.6107 -100.6314 -1185.5488 -1260.8810 -396.2347 -14.3488 -153.2891 5.6142 0 -886.8452023 8.802E-9 5.671E-5 8.0722409,1.2175237,-9.2897646,2.1105522,-3.4392071,0.3745434 C01 [X(C15H26O4)] -1.6508784 1.3705216 -0.8313754 @ 0.000092974 -0.000079224 0.000032676 0.000242821 -0.000004935 0.000245504 -0.000190383 -0.000078866 -0.000010358 0.000029595 0.000029411 0.000064067 0.000011944 -0.000123665 -0.000019088 0.000065248 0.000116874 0.000089240 -0.000091247 0.000103958 -0.000300011 -0.000051474 0.000010400 -0.000136700 -0.000138466 0.000013806 -0.000033308 -0.000018213 0.000020565 0.000023854 0.000055744 -0.000039683 0.000063784 0.000037695 -0.000015207 -0.000048904 0.000002747 0.000053057 0.000029736 -0.000015359 0.000000190 0.000050330 0.000053569 0.000001706 -0.000014843 -0.000035860 0.000023110 -0.000032796 -0.000002385 0.000005461 -0.000043417 -0.000010541 -0.000000316 0.000004204 0.000082383 -0.000052449 0.000038493 0.000012623 0.000007910 -0.000013668 -0.000013624 -0.000008258 -0.000025290 -0.000003386 0.000013721 0.000040621 -0.000000871 -0.000018139 0.000035205 -0.000001362 -0.000011235 0.000007856 0.000003209 -0.000007241 0.000013231 -0.000009975 0.000005396 -0.000019080 -0.000012600 0.000016479 -0.000019528 -0.000001443 0.000005254 0.000000070 -0.000003715 -0.000001019 -0.000016752 -0.000003498 -0.000012480 0.000006001 -0.000010084 0.000000346 0.000008025 0.000003637 0.000015311 -0.000008104 -0.000008017 -0.000003797 0.000007458 -0.000011976 -0.000004493 0.000007696 -0.000008860 0.000005308 0.000007627 0.000006266 -0.000017277 0.000007133 -0.000064912 -0.000028036 -0.000039123 -0.000008503 -0.000007409 0.000009075 0.000020252 0.000008313 0.000009399 0.000006191 0.000013836 0.000001848 -0.000004150 0.000003706 0.000004493 0.000001752 0.000000062 0.000001631 0.000013514 0.000007226 -0.000001436 -0.000020098 -0.000000812 -0.000010889 -0.000001164 0.000033135 -0.000015963 244.15809999999988 AuxInfo=1/0/N:19,17,18,13,15,16,8,11,10,14,5,6,12,9,7,4,1,3,2/E:(2,3)/CRV:1.3,6.3/rA:45OOOOCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s2s4s5;s6;s1;s7;s8s9;s3s10;s5;s12;s9;s9;s14;s14;s16;s5;s6;s8;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s4;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000184020 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:19,17,18,13,15,16,8,11,10,14,5,6,12,9,7,4,1,3,2/E:(2,3)/CRV:1.3,6.3/rA:45OOOOCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s2s4s5;s6;s1;s7;s8s9;s3s10;s5;s12;s9;s9;s14;s14;s16;s5;s6;s8;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s4;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14377.inp" -scrdir="/scratch/" chk=000184020-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 000184020 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000386 0.000094 0.069132 0.025726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.985967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.7922446090 242 560 242 74 74 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 0 244.15809999999988 AuxInfo=1/0/N:19,17,18,13,15,16,8,11,10,14,5,6,12,9,7,4,1,3,2/E:(2,3)/CRV:1.3,6.3/rA:45OOOOCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s2s4s5;s6;s1;s7;s8s9;s3s10;s5;s12;s9;s9;s14;s14;s16;s5;s6;s8;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s4;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.180125 0.000000 5.466064 1.550522 0.000000 2.604512 2.384981 3.393906 0.000000 2.487689 2.428195 3.567744 2.503111 0.000000 1.506831 3.813646 4.918314 2.894754 1.555551 0.000000 3.037428 1.504701 2.459308 1.445940 1.568013 2.584180 0.000000 2.398445 5.039108 6.174145 4.382990 2.631770 1.543749 4.001182 0.000000 1.504906 5.222060 6.638917 3.931702 3.440419 2.481668 4.312282 2.449958 0.000000 4.119425 2.417732 2.354601 2.435202 2.677530 3.424953 1.550880 4.817708 5.524080 0.000000 2.417714 5.391252 6.754162 4.686409 3.264730 2.429738 4.581689 1.546766 1.562563 5.731533 0.000000 5.329325 2.394155 1.492045 3.103411 3.809506 4.815117 2.432295 6.218048 6.698548 1.545249 6.981089 0.000000 3.874952 3.019898 3.690172 3.855460 1.545181 2.584960 2.573473 3.098674 4.652814 3.061903 4.017723 4.093957 0.000000 5.714835 3.147504 2.523929 3.181850 4.759648 5.583587 3.203599 7.091478 7.098124 2.635918 7.682290 1.547169 5.388774 0.000000 2.450615 6.562936 7.905360 4.919317 4.734704 3.467824 5.487092 3.253923 1.546212 6.502210 2.583412 7.756377 5.900830 8.036262 0.000000 2.492167 5.295411 6.815757 4.192780 4.082617 3.613657 4.743366 3.745833 1.520553 6.155776 2.554833 7.074873 5.375115 7.300092 2.518934 0.000000 6.167300 4.463517 3.882971 3.865192 5.578768 6.070697 4.090572 7.588733 7.631362 3.183241 8.315828 2.546911 6.223652 1.547679 8.325117 8.010459 0.000000 7.063972 3.892385 2.946440 4.480524 5.935589 6.943257 4.425474 8.414557 8.369106 3.957617 8.921229 2.531035 6.423795 1.545799 9.392657 8.393698 2.547287 0.000000 2.909398 4.607932 6.121209 3.661141 4.050925 4.017011 4.340811 4.543402 2.581039 5.821902 3.574598 6.477287 5.426082 6.538064 3.665226 1.354395 7.384310 7.475442 0.000000 2.607744 2.459600 3.863154 2.783945 1.109163 2.162025 2.139897 2.910844 3.183773 3.533258 3.003195 4.404281 2.164605 5.212720 4.660393 3.455354 6.205808 6.237708 3.302848 0.000000 2.098660 4.180994 5.020337 3.028992 2.194309 1.106062 2.754680 2.207950 3.275008 3.091763 3.357788 4.601657 2.968500 5.355536 3.909141 4.500383 5.582690 6.810537 4.874128 3.073352 0.000000 2.844750 5.926561 6.976600 4.987409 3.528794 2.177768 4.735615 1.105024 2.857361 5.344995 2.191744 6.831206 3.945297 7.655351 3.116909 4.322111 7.954705 9.060375 5.257171 3.945089 2.379951 0.000000 3.359489 5.147864 6.160782 4.970657 2.785166 2.216723 4.283425 1.101045 3.424902 4.986614 2.217403 6.339827 2.670137 7.402373 4.305610 4.559145 7.983378 8.648081 5.269243 3.079978 2.792703 1.782495 0.000000 4.564094 2.930489 2.708004 3.361245 2.765635 3.532401 2.202547 4.697781 5.875170 1.101659 5.801283 2.170191 2.575215 3.535494 6.866688 6.644611 4.015458 4.698039 6.452640 3.729351 3.155262 5.200019 4.643592 0.000000 4.024189 3.326800 3.342199 2.507062 3.223207 3.494040 2.185301 4.924762 5.510015 1.099699 5.892823 2.225074 3.796258 2.822487 6.255243 6.264217 2.832993 4.308017 6.024070 4.138339 2.879686 5.250619 5.256852 1.799571 0.000000 2.937939 5.016443 6.422524 4.757227 3.142958 2.851748 4.504428 2.195893 2.199301 5.785183 1.104166 6.881764 3.778029 7.633791 3.485243 2.598907 8.454794 8.740350 3.359887 2.566939 3.913965 3.093067 2.470188 5.838901 6.137920 0.000000 3.339982 6.484983 7.840812 5.745025 4.330685 3.401092 5.673088 2.217663 2.217686 6.773545 1.103010 8.060356 4.935873 8.765817 2.674811 3.094716 9.350027 10.019793 4.297661 4.072811 4.202708 2.460395 2.727435 6.789018 6.884789 1.787426 0.000000 6.266363 3.298683 2.048286 4.170810 4.592968 5.589965 3.384466 6.913297 7.644608 2.211450 7.811277 1.109945 4.560754 2.193738 8.678920 8.103944 2.828547 2.767967 7.552116 5.265332 5.270842 7.476742 6.916759 2.390061 2.790184 7.715500 8.868185 0.000000 4.220295 3.738692 4.127221 4.267567 2.215160 2.771274 3.021509 3.229697 5.107679 3.009726 4.468354 4.203915 1.106440 5.562615 6.157046 6.051270 6.161549 6.688084 6.216212 3.094711 2.759579 3.813858 2.755584 2.246944 3.562843 4.457132 5.301925 4.493117 0.000000 4.220994 3.815948 4.601189 4.677380 2.197799 2.968685 3.510718 2.936128 4.655942 4.157814 3.694088 5.156288 1.103837 6.431499 5.924523 5.347003 7.309493 7.414683 5.549442 2.417262 3.554018 3.843306 2.221558 3.659083 4.857220 3.307769 4.472544 5.613258 1.784969 0.000000 4.662843 2.585473 2.954507 4.073942 2.178975 3.520405 2.663492 4.170001 5.498497 3.003488 4.953678 3.638015 1.103585 5.018877 6.824084 6.023463 6.018411 5.841730 5.853806 2.591104 3.858740 5.041970 3.734474 2.498770 3.955361 4.564308 5.900337 3.998337 1.794927 1.780061 0.000000 5.027483 2.833303 2.772758 2.430602 4.396487 5.146400 2.849208 6.664211 6.341077 2.814431 7.067273 2.153488 5.301738 1.105585 7.277336 6.405135 2.171295 2.176610 5.570814 4.693374 5.055087 7.259909 7.090087 3.857377 2.958102 7.013792 8.144868 3.083100 5.621050 6.279190 5.049295 0.000000 2.648794 6.673506 7.972421 4.747881 5.122384 3.917798 5.576681 4.071281 2.182254 6.534496 3.526311 7.699431 6.432965 7.771372 1.102898 2.805018 7.948015 9.122693 3.675804 5.087053 4.204691 3.932368 5.161822 7.046205 6.167786 4.339565 3.752492 8.656286 6.676877 6.611733 7.286041 6.958643 0.000000 3.428577 7.400549 8.804528 5.883712 5.578207 4.388927 6.431008 3.913397 2.197896 7.525139 2.935395 8.755233 6.676445 9.037756 1.105506 2.738717 9.382443 10.350856 4.010098 5.359621 4.923408 3.772105 4.863852 7.862792 7.331041 3.733707 2.652527 9.691868 6.992145 6.554922 7.601211 8.239784 1.791221 0.000000 2.734291 6.866821 8.098899 5.231033 4.824236 3.363867 5.647827 2.967478 2.196262 6.458838 2.763629 7.833988 5.818013 8.223711 1.104364 3.482280 8.385533 9.655239 4.603654 4.968359 3.575084 2.472868 3.991769 6.698367 6.127640 3.827107 2.746065 8.667447 5.881911 5.846637 6.822631 7.578776 1.789373 1.794196 0.000000 3.467750 6.312534 7.848289 5.292299 5.052785 4.520633 5.817444 4.354805 2.200044 7.234262 2.942045 8.161605 6.236784 8.388176 2.759348 1.101293 9.100028 9.451411 2.122324 4.371671 5.416053 4.836505 5.116236 7.679705 7.341977 2.959933 3.109353 9.185477 6.917953 6.062928 6.910109 7.477261 3.136708 2.517049 3.768109 0.000000 1.681041 3.047529 4.254339 1.010943 2.428211 2.375511 2.020926 3.748272 2.963715 3.164520 3.873963 4.052136 3.940781 4.182437 3.924086 3.286086 4.755296 5.478479 2.948008 2.570900 2.688169 4.315559 4.489672 3.938591 3.131467 4.054536 4.891193 5.092085 4.378367 4.594667 4.382674 3.394874 3.775136 4.876240 4.302505 4.380942 0.000000 5.465079 4.543154 4.248130 3.454565 5.170377 5.402006 3.808951 6.897628 6.948479 2.914558 7.673355 2.856820 5.912327 2.213877 7.506618 7.468613 1.104600 3.519967 6.994163 5.884449 4.801045 7.151362 7.371625 3.758629 2.220309 7.938374 8.662141 3.270119 5.761083 6.982859 5.903322 2.497900 7.111882 8.585088 7.491671 8.547409 4.208722 0.000000 6.771690 5.209410 4.699901 4.446349 6.436427 6.872924 4.920748 8.407764 8.191416 4.202810 9.021612 3.506263 7.203487 2.188280 8.807273 8.449266 1.105269 2.746649 7.737608 6.969661 6.417906 8.757948 8.881922 5.092245 3.812102 9.169849 10.045909 3.813720 7.199566 8.271925 7.000385 2.546892 8.311099 9.840589 8.939026 9.513821 5.290107 1.780285 0.000000 6.952059 5.039078 4.178412 4.742084 6.128854 6.662351 4.710464 8.130030 8.440223 3.523986 8.997191 2.792022 6.536745 2.207580 9.138867 8.916246 1.108401 2.853855 8.341170 6.847382 6.086240 8.461539 8.419346 4.110686 3.220942 9.135813 10.024023 2.620481 6.341694 7.639430 6.258933 3.103678 8.820513 10.214893 9.105819 10.013390 5.637690 1.794341 1.785021 0.000000 7.088834 3.479585 2.552104 4.563827 5.766480 6.945590 4.366397 8.345506 8.286215 4.173814 8.745969 2.744051 6.189295 2.193851 9.439722 8.185185 3.510799 1.103356 7.197898 5.909845 6.976082 9.099254 8.508588 4.841705 4.750459 8.432220 9.847931 3.060562 6.605298 7.093210 5.495496 2.537751 9.249524 10.339300 9.772692 9.207844 5.529236 4.375593 3.778676 3.848219 0.000000 7.530770 4.678829 3.944339 4.929752 6.696715 7.601681 5.156259 9.104578 8.807163 4.801563 9.512583 3.498842 7.340730 2.194077 9.748899 8.726243 2.814834 1.105448 7.732662 6.934122 7.469495 9.721762 9.433885 5.640703 4.996124 9.360793 10.600763 3.803801 7.630671 8.322736 6.818975 2.510361 9.366409 10.689207 10.074559 9.759891 5.881276 3.800604 2.558916 3.248391 1.792094 0.000000 7.835808 4.581059 3.355400 5.309418 6.535867 7.556889 5.072143 9.002768 9.188324 4.318852 9.644719 2.828803 6.816360 2.201837 10.201220 9.319810 2.791904 1.108553 8.462569 6.943878 7.327278 9.611967 9.152122 4.873559 4.658706 9.478304 10.740126 2.609594 6.954893 7.828518 6.167336 3.105541 9.965167 11.189622 10.377641 10.391188 6.319762 3.839594 3.058649 2.648420 1.791426 1.788603 0.000000 4.003627 5.235821 6.721599 4.511339 4.994605 5.088245 5.205458 5.551714 3.560305 6.702108 4.462498 7.195426 6.304044 7.149532 4.517889 2.131208 8.073051 7.924474 1.095720 4.142896 5.960468 6.283386 6.219458 7.363700 6.955370 4.114212 5.071521 8.277738 7.164720 6.372792 6.629028 6.140108 4.475051 4.675660 5.526706 2.448704 3.911208 7.774976 8.335875 9.059741 7.560331 8.094209 8.955075 0.000000 2.625927 3.664347 5.133252 2.653327 3.436062 3.624540 3.413887 4.494456 2.891849 4.870489 3.872227 5.432973 4.879879 5.445650 4.060102 2.155005 6.322153 6.390000 1.094790 2.807218 4.375792 5.247699 5.188709 5.585199 5.094196 3.678526 4.774121 6.520960 5.649431 5.199259 5.205306 4.478993 3.973781 4.642005 4.857352 3.117738 2.095863 5.985352 6.688004 7.278192 6.146197 6.663536 7.374607 1.863492 0.000000 C15H26O4 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 0 244.15809999999988 AuxInfo=1/0/N:19,17,18,13,15,16,8,11,10,14,5,6,12,9,7,4,1,3,2/E:(2,3)/CRV:1.3,6.3/rA:45OOOOCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s5;s2s4s5;s6;s1;s7;s8s9;s3s10;s5;s12;s9;s9;s14;s14;s16;s5;s6;s8;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s4;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7151879 0.2012047 0.1876102 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= 13861 NPrTT= 69112 LenC2= 12443 LenP2D= 39440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.78D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -886.431637660166 -886.548957756736 -0.117320096570 -886.815711363087 -0.266753606351 -886.836097627383 -0.020386264295 -886.843794725786 -0.007697098404 -886.844991977781 -0.001197251995 -886.845136342466 -0.000144364685 -886.845149059712 -0.000012717246 -886.845205619084 -0.000056559372 -886.845208002947 -0.000002383862 -886.845206908253 0.000001094694 -886.845208871766 -0.000001963514 -886.845208935745 -0.000000063979 -886.845208939450 -0.000000003705 -886.845208939660 -0.000000000210 -886.845208939730 -0.000000000070 -886.845208939737 -0.000000000007 -886.845208940 17 8.824057834523e+02 -5.305502836280e+03 1.918459599279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 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= 402652488 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= 800000000 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= 1.24D-14 1.00D-09 XBig12= 2.07D+02 4.89D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 7.57D+01 2.29D+00. 135 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.12D-01 3.39D-02. 135 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.22D-05 3.89D-04. 62 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.35D-09 4.56D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.84D-13 4.20D-08. 1 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.88D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 606 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.784 2.035 158.859 4.766 7.187 148.974 318.581 -0.435 260.735 12.677 13.739 263.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5873.400S 2017-10-14T16:59:39.000+02:00 -18.79201 -18.78844 -18.78033 -18.73926 -9.99878 -9.97719 -9.96664 -9.94478 -9.91866 -9.91692 -9.91565 -9.91199 -9.90041 -9.89643 -9.89625 -9.89302 -9.88609 -9.87455 -9.86410 -0.98508 -0.95040 -0.91518 -0.81470 -0.74761 -0.74050 -0.71973 -0.69942 -0.67764 -0.66490 -0.62292 -0.60059 -0.59252 -0.56359 -0.55160 -0.54463 -0.51481 -0.50058 -0.49190 -0.46855 -0.45124 -0.43918 -0.42562 -0.41969 -0.40741 -0.40433 -0.39235 -0.38901 -0.37807 -0.37298 -0.36838 -0.35676 -0.35376 -0.34991 -0.34611 -0.34045 -0.33480 -0.33277 -0.32594 -0.32426 -0.31365 -0.31076 -0.30687 -0.29867 -0.29749 -0.29154 -0.28861 -0.27677 -0.27088 -0.25694 -0.24983 -0.23571 -0.22266 -0.21492 -0.17319 -0.05549 -0.03109 0.03363 0.06029 0.06737 0.07128 0.08281 0.08942 0.08992 0.09576 0.10200 0.10867 0.11376 0.11692 0.12285 0.12508 0.12925 0.13116 0.13809 0.14011 0.14472 0.14813 0.15253 0.15617 0.16329 0.16755 0.16931 0.17031 0.17372 0.18344 0.18497 0.18984 0.19882 0.20518 0.20676 0.21053 0.21289 0.22248 0.22728 0.22856 0.23220 0.23738 0.23857 0.25142 0.25834 0.26076 0.27018 0.27899 0.28013 0.28780 0.30092 0.30844 0.31633 0.32275 0.33241 0.33491 0.34360 0.35118 0.35348 0.35890 0.36690 0.37472 0.38086 0.38357 0.38843 0.39139 0.39740 0.40682 0.41628 0.42429 0.43325 0.44108 0.44703 0.45416 0.46050 0.46146 0.47248 0.48606 0.49605 0.49902 0.51122 0.53404 0.53992 0.55030 0.55512 0.56798 0.57921 0.60765 0.61277 0.62673 0.65232 0.68108 0.69461 0.72552 0.73896 0.79627 0.80239 0.82211 0.83499 0.85615 0.88470 0.89798 0.90945 0.91548 0.93161 0.95010 0.95647 0.96020 0.96900 0.97584 0.99810 1.01734 1.02374 1.03346 1.04607 1.06408 1.07365 1.08512 1.09275 1.09570 1.10187 1.11559 1.12614 1.13434 1.13793 1.14454 1.16321 1.17046 1.17800 1.19686 1.20285 1.22608 1.24302 1.25311 1.26519 1.27398 1.29574 1.31033 1.32386 1.35828 1.36718 1.39244 1.42876 1.44131 1.49901 1.67905 1.75517 1.80687 1.85590 22.38915 22.44363 22.49504 22.53707 22.57850 22.59481 22.62061 22.63465 22.64298 22.65310 22.65849 22.67809 22.68777 22.69676 22.70079 41.49760 41.55874 41.56277 41.60530 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.380207 -0.185967 -0.171026 -0.454458 -0.139475 -0.094645 0.201733 -0.490914 0.343325 -0.535497 -0.528832 -0.098644 -0.781130 -0.051155 -0.729516 -0.106836 -0.722323 -0.717683 -0.563747 0.272694 0.253370 0.230205 0.241585 0.240532 0.238946 0.247520 0.235919 0.233133 0.205405 0.216383 0.275240 0.288065 0.248776 0.208107 0.222977 0.214265 0.382588 0.223962 0.219647 0.199931 0.252146 0.210217 0.190262 0.213845 0.241275 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 O O O O C C C C C C C C C C C C C C C -0.380207 -0.185967 -0.171026 -0.071870 0.133219 0.158726 0.201733 -0.019124 0.343325 -0.056019 -0.045393 0.134490 -0.084103 0.236910 -0.049656 0.107429 -0.078782 -0.065057 -0.108627 0.00000 1.78960095e+00 9.13220024e-01 1.12187044e+00 2.13784156e+02 2.03486548e+00 1.58859088e+02 4.76565620e+00 7.18695245e+00 1.48973850e+02 -9.8677 -0.0005 -0.0002 0.0004 2.0135 8.0352 19.2557 28.8734 38.7488 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 15.3504 28.6826 38.6714 45.6596 58.6512 76.6557 95.7920 118.9891 158.9876 186.3152 192.8761 214.4605 218.4478 233.7872 243.3637 252.0761 263.5361 281.5506 325.3029 328.5948 335.8832 340.2381 351.8343 379.9064 389.2311 421.4107 440.2976 451.6353 459.6711 508.5994 511.5944 567.4890 610.9920 668.2078 688.7447 695.1272 720.8888 734.8044 756.0468 771.9805 789.1433 818.3618 844.2512 854.2844 858.9531 876.5916 907.2910 919.3847 920.9333 931.3899 950.7004 953.0875 960.6537 964.2016 981.2092 994.9248 996.6344 1016.9913 1027.6644 1036.2533 1049.1519 1058.5600 1099.5613 1121.9008 1125.6209 1151.6267 1157.8535 1163.3355 1177.6078 1185.3034 1206.5846 1211.7605 1223.8933 1227.4566 1262.2809 1270.8241 1278.3861 1294.6861 1299.7712 1301.3794 1313.2876 1318.5654 1324.4706 1353.7995 1354.8156 1373.4682 1382.9724 1388.7496 1391.9405 1428.6024 1440.3801 1454.0971 1458.0427 1465.3089 1466.8150 1470.6433 1471.6589 1475.2469 1477.2250 1480.4885 1490.6447 1499.3203 1659.0948 2967.0470 2970.1702 2981.1743 2987.5402 2987.9092 2988.8214 3013.9782 3017.2064 3025.4276 3030.3594 3048.6346 3057.2683 3068.6219 3073.9264 3078.6303 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