Gaussian 09 GINC-KIMIK2063 CBGUSER 000256367 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,11,18,16,14,12,13,7,5,15,8,6,9,10,4,17,3,1,2/CRV:16.3,17.1/rA:49OOO1CCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;s10;;s12;s12;s13;s14;s2s3s15;s16;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20344.inp" -scrdir="/scratch/" chk=000256367.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 000256367 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 4 9 10 17 17 5 6 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 11 31 32 33 34 13 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 47 48 49 1.4561 1.4487 1.4792 1.3695 1.2106 1.5405 1.5328 1.111 1.5353 1.1012 1.1147 1.5288 1.1086 1.109 1.5324 1.1123 1.1033 1.5308 1.1144 1.1076 1.1021 1.1007 1.5188 1.1136 1.0994 1.0972 1.0956 1.5335 1.5342 1.1168 1.1073 1.5334 1.109 1.1098 1.5335 1.1075 1.1078 1.5052 1.1114 1.1113 1.5345 1.1066 1.1157 1.5269 1.1079 1.1076 1.0962 1.0957 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 4 10 1 1 1 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 1 1 1 7 7 29 2 2 2 8 8 11 10 10 10 32 32 33 13 13 13 14 14 35 12 12 12 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 14 14 14 18 18 43 2 2 3 16 16 16 19 19 45 18 18 18 47 47 48 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 17 5 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 11 31 11 31 31 32 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 3 15 15 19 45 46 45 46 46 47 48 49 48 49 49 110.3322 119.0992 107.4934 106.6017 103.6066 114.5535 112.2112 111.5205 105.3581 111.6318 111.3843 112.0011 110.5394 106.0338 111.3012 110.5112 108.622 110.3987 110.8639 104.9496 104.6088 111.4726 111.1047 111.9306 111.2696 106.5572 113.4646 109.8397 110.2275 108.1932 109.1172 105.6864 107.2007 106.8028 104.471 112.9499 114.274 110.4472 110.1528 102.2356 106.097 115.0508 110.4861 112.1402 111.288 111.3479 111.3884 106.6235 107.7041 108.2802 111.0527 109.9287 110.2174 110.0462 110.0011 105.4491 112.6661 109.962 110.074 108.5068 109.5786 105.8124 111.6515 109.8521 109.8288 109.884 109.6529 105.8045 111.7744 109.6093 110.679 109.4789 108.7125 106.4358 111.6052 110.1906 109.6837 109.8883 109.6056 105.6963 122.3879 109.4491 128.1496 111.7122 109.8356 109.9614 109.6704 109.7277 105.7602 111.6202 111.7389 111.167 107.3655 107.3354 107.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 17 17 17 10 10 1 1 1 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 2 2 2 8 8 8 31 31 31 14 14 14 35 35 35 36 36 36 13 13 13 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 41 41 42 42 14 14 14 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 4 4 4 9 9 9 10 10 10 17 17 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 6 20 7 29 30 8 11 31 3 15 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 1 29 30 1 29 30 1 29 30 2 11 31 2 11 31 2 11 31 32 33 34 32 33 34 32 33 34 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 2 3 2 3 2 3 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 49 4.2361 -119.0357 123.1886 -17.0527 104.2705 -138.6766 65.3739 -171.8672 -54.2249 0.3703 179.1355 10.1327 131.9258 -109.7547 128.3841 -109.8228 8.4967 -103.141 18.6521 136.9716 -163.7548 73.2003 -41.4266 77.4903 -45.5547 -160.1816 -51.3312 -174.3762 70.9969 -19.6733 -140.8229 100.4875 -141.2267 97.6236 -21.0659 100.771 -20.3786 -139.0682 -165.9547 -44.7255 71.3319 -42.8453 78.3839 -165.5587 73.0213 -165.7495 -49.6921 22.6986 -94.6697 137.9483 143.5448 26.1765 -101.2055 -97.352 145.2798 17.8978 54.6647 -60.2155 171.5623 -67.4838 177.636 49.4138 177.9889 63.1087 -65.1135 -54.9718 63.8404 -175.1783 64.4013 -176.7865 -55.8052 -168.2083 -49.3961 71.5852 168.6896 47.5144 -68.6781 -69.2882 169.5366 53.344 46.5273 -74.6479 169.1595 -177.7765 60.0571 -55.9196 60.2698 -61.8966 -177.8732 -55.4885 -177.6549 66.3684 66.952 -171.4807 -54.3824 -171.0471 -49.4798 67.6185 -55.9577 65.6096 -177.2921 177.4711 55.094 -60.8627 -60.3808 177.2421 61.2853 55.5128 -66.8643 177.179 75.2039 -106.122 -46.4386 132.2355 -162.3307 16.3434 178.6965 -59.3787 56.6115 -58.7531 63.1716 179.1618 56.9852 178.9099 -65.0999 59.7268 -60.5163 179.5397 -62.293 177.464 57.5199 -178.054 61.703 -58.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 294 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 13684 LenP2D= 42714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.77D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00143 0.00299 0.00314 0.00327 0.00349 0.00362 0.00408 0.00416 0.00475 0.00487 0.00534 0.00652 0.01642 0.02706 0.03014 0.03272 0.03421 0.03443 0.03455 0.03480 0.03500 0.03814 0.03875 0.04053 0.04208 0.04463 0.04602 0.04775 0.04780 0.04785 0.04796 0.04811 0.04826 0.04926 0.04999 0.05173 0.05271 0.05357 0.05483 0.05561 0.05609 0.05684 0.05771 0.06290 0.06585 0.06841 0.07348 0.07801 0.07944 0.08343 0.08390 0.08420 0.08434 0.08446 0.08480 0.08763 0.09044 0.09536 0.09659 0.11243 0.11448 0.12230 0.12264 0.12293 0.12317 0.12385 0.12483 0.12800 0.13141 0.15408 0.15893 0.16001 0.16002 0.16022 0.16070 0.16238 0.18996 0.20005 0.20157 0.21250 0.21704 0.21897 0.21902 0.22018 0.22514 0.23384 0.23610 0.24942 0.25050 0.26324 0.26699 0.28236 0.28505 0.29028 0.29049 0.29105 0.29131 0.29245 0.29659 0.29869 0.29999 0.31071 0.31547 0.31891 0.32004 0.32105 0.32127 0.32266 0.32325 0.32424 0.32464 0.32526 0.32580 0.32685 0.32718 0.32771 0.32798 0.32829 0.32846 0.32874 0.32902 0.32934 0.32973 0.33130 0.33431 0.33548 0.33561 0.33631 0.33912 0.34108 0.34134 0.34157 0.34233 0.34764 0.35221 0.36877 0.39670 0.49665 0.65936 1.02542 RFO step: Lambda=-5.99844046D-08. 1 2 0.00093659 0.00000078 0.00000129 0.00000121 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 R47 R48 R49 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 A89 A90 A91 A92 A93 A94 A95 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 2.83175 2.79805 2.85283 2.64414 2.37047 2.93281 2.90526 2.09912 2.92935 2.08431 2.09218 2.92136 2.09202 2.08986 2.91259 2.08689 2.08873 2.91772 2.09067 2.09783 2.10050 2.08503 2.89197 2.09171 2.08427 2.08489 2.08876 2.91979 2.92012 2.09731 2.09691 2.93652 2.09370 2.09113 2.92049 2.09945 2.09810 2.87431 2.09030 2.08565 2.92148 2.09746 2.09920 2.91756 2.09597 2.09780 2.09054 2.09218 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1.90399 1.91025 1.83660 1.86250 2.01382 1.89434 1.93992 1.94252 1.92922 1.91908 1.88743 1.89237 1.89194 1.96823 1.91446 1.90986 1.90441 1.91396 1.84913 1.97949 1.90694 1.91921 1.89121 1.89776 1.86563 1.97829 1.90356 1.91053 1.90811 1.90705 1.85205 1.96584 1.90563 1.93046 1.89002 1.87664 1.89349 1.97757 1.90934 1.90866 1.90833 1.90498 1.85067 2.15103 1.92747 2.20469 1.97263 1.90592 1.90392 1.91226 1.91254 1.85271 1.93719 1.93801 1.94711 1.87617 1.88154 1.88092 -0.01759 -2.19200 2.03162 -0.39011 1.69581 -2.51838 1.43563 -2.67354 -0.61099 0.01371 -3.12833 0.41266 2.54225 -1.63976 2.51121 -1.64239 0.45879 -1.58867 0.54092 2.64210 -3.04001 1.11055 -0.91053 1.17145 -0.96117 -2.98226 -1.01797 3.13259 1.11151 -0.63317 -2.74630 1.41219 -2.76016 1.40990 -0.71480 1.41578 -0.69735 -2.82204 -3.10379 -0.97140 1.07108 -0.98270 1.14969 -3.09101 1.07585 -3.07494 -1.03246 0.63423 -1.43948 2.68669 2.74993 0.67622 -1.48080 -1.41276 2.79671 0.63969 1.06230 -1.00448 3.08880 -1.09412 3.12228 0.93238 -3.09035 1.12605 -1.06386 -1.00176 1.09601 -3.09898 1.10555 -3.07987 -0.99167 -3.01141 -0.91364 1.17456 -3.06435 1.10715 -0.93534 -0.93800 -3.04969 1.19101 1.08356 -1.02813 -3.07062 -3.10603 1.04709 -0.97223 1.04514 -1.08493 -3.10424 -0.97305 -3.10312 1.16075 1.14436 -3.03856 -0.95618 -3.01832 -0.91804 1.16433 -0.99656 1.10371 -3.09710 -3.08121 1.06789 -0.95195 -0.95368 -3.08775 1.17559 1.06624 -1.06784 -3.08768 1.10934 -2.03271 -0.99989 2.14124 -3.04262 0.09851 3.14036 -1.00956 1.00818 -1.00819 1.12508 -3.14036 1.00904 -3.14088 -1.12314 1.04545 -1.04045 -3.13897 -1.08425 3.11303 1.01450 -3.11039 1.08689 -1.01163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000011 0.005738 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108412e-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 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 4 9 10 17 17 5 6 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 11 31 32 33 34 13 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 47 48 49 1.4985 1.4807 1.5097 1.3992 1.2544 1.552 1.5374 1.1108 1.5501 1.103 1.1071 1.5459 1.107 1.1059 1.5413 1.1043 1.1053 1.544 1.1063 1.1101 1.1115 1.1033 1.5304 1.1069 1.1029 1.1033 1.1053 1.5451 1.5453 1.1098 1.1096 1.5539 1.1079 1.1066 1.5455 1.111 1.1103 1.521 1.1061 1.1037 1.546 1.1099 1.1108 1.5439 1.1091 1.1101 1.1063 1.1071 1.1055 -DE/DX = 0.0001|-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 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 A89 A90 A91 A92 A93 A94 A95 4 10 1 1 1 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 1 1 1 7 7 29 2 2 2 8 8 11 10 10 10 32 32 33 13 13 13 14 14 35 12 12 12 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 14 14 14 18 18 43 2 2 3 16 16 16 19 19 45 18 18 18 47 47 48 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 17 5 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 11 31 11 31 31 32 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 3 15 15 19 45 46 45 46 46 47 48 49 48 49 49 108.7198 117.2788 105.8646 108.6697 106.3381 115.4515 110.3752 109.6776 103.6206 112.4874 109.8123 112.7079 110.0999 108.0669 112.3917 108.8901 107.8621 110.0414 110.46 107.0213 101.8407 112.8888 110.4545 112.6774 110.3221 108.5521 114.8237 110.414 109.6057 107.8477 107.2762 106.5041 105.4085 109.8453 107.4467 110.885 114.0105 109.0894 109.4321 105.235 106.7165 115.3802 108.5397 111.1587 111.2938 110.5397 109.9561 108.1451 108.4227 108.3996 112.7643 109.6891 109.4315 109.1145 109.6643 105.9488 113.4219 109.2584 109.9584 108.3582 108.7302 106.896 113.3561 109.0642 109.4604 109.3253 109.264 106.1155 112.6479 109.1786 110.6101 108.286 107.5173 108.4883 113.3048 109.3977 109.3598 109.3386 109.1463 106.036 123.2483 110.4376 126.3141 113.0257 109.1991 109.0855 109.5643 109.5801 106.1528 110.9933 111.0408 111.5604 107.4962 107.8043 107.7684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 17 17 17 10 10 1 1 1 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 2 2 2 8 8 8 31 31 31 14 14 14 35 35 35 36 36 36 13 13 13 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 41 41 42 42 14 14 14 43 43 43 44 44 44 16 16 16 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 4 4 9 9 9 10 10 10 17 17 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 6 20 7 29 30 8 11 31 3 15 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 1 29 30 1 29 30 1 29 30 2 11 31 2 11 31 2 11 31 32 33 34 32 33 34 32 33 34 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 2 3 2 3 2 3 19 45 46 19 45 46 19 45 46 47 48 49 47 48 49 47 48 -0.9491 -125.5325 116.4698 -22.3943 97.1174 -144.3353 82.3755 -153.0728 -34.8824 0.7857 -179.2384 23.5926 145.6113 -93.9976 143.8451 -94.1362 26.2549 -91.085 30.9337 151.3248 -174.1716 63.6387 -52.1677 67.1184 -55.0713 -170.8777 -58.3113 179.499 63.6926 -36.2494 -157.3207 80.9392 -158.1209 80.8078 -40.9323 81.1401 -39.9312 -161.6713 -177.8634 -55.6906 61.332 -56.3284 65.8443 -177.133 61.6199 -176.2073 -59.1847 36.3455 -82.4747 153.9409 157.5637 38.7434 -84.841 -80.9388 160.241 36.6566 60.8779 -57.5325 176.9829 -62.6731 178.9165 53.432 -177.0468 64.5428 -60.9418 -57.3448 62.8517 -177.5017 63.3755 -176.428 -56.7814 -172.5002 -52.3037 67.3429 -175.5997 63.4074 -53.6198 -53.7745 -174.7675 68.2054 62.0556 -58.9374 -175.9646 -177.9543 59.9985 -55.6967 59.8965 -62.1507 -177.8459 -55.7404 -177.7876 66.5172 65.5449 -174.1186 -54.8102 -172.9567 -52.6202 66.6882 -57.1165 63.2201 -177.4716 -176.5147 61.213 -54.5175 -54.6131 -176.8854 67.3841 61.1186 -61.1537 -176.8841 63.443 -116.582 -57.4056 122.5694 -174.4394 5.5356 179.9583 -57.8146 57.7928 -57.7365 64.4906 -179.902 57.8419 -179.931 -64.3236 59.9108 -59.6032 -179.8395 -62.1117 178.3743 58.138 -178.2011 62.2849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,11,18,16,14,12,13,7,5,15,8,6,9,10,4,17,3,1,2/CRV:16.3,17.1/rA:49OOO1CCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;s10;;s12;s12;s13;s14;s2s3s15;s16;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184308 0.000000 5.741306 2.262098 0.000000 1.456139 4.252536 4.492093 0.000000 2.417070 4.518079 4.110305 1.540542 0.000000 2.396930 2.942900 3.802566 1.532808 2.585587 0.000000 2.400034 5.729720 5.459763 2.446062 1.535289 3.657387 0.000000 3.750191 2.468137 2.978699 2.527735 3.251402 1.528841 4.649114 0.000000 1.448738 5.827481 6.133937 2.384360 2.427383 3.418778 1.532413 4.755945 0.000000 4.954072 1.479204 2.750617 3.894387 4.503350 2.558227 5.858488 1.530811 5.897372 0.000000 5.337194 2.333919 4.185905 4.594708 5.518271 3.112272 6.713577 2.572778 6.420415 1.518834 0.000000 5.114462 3.862277 3.535603 4.591919 3.727491 4.355489 4.121544 4.808566 4.702168 4.970578 5.937895 0.000000 5.567905 3.026097 3.413188 5.046758 4.595930 4.334145 5.185436 4.675974 5.444501 4.386054 5.117709 1.533543 0.000000 5.204342 5.109766 5.036323 5.088998 4.211840 5.087409 4.033770 5.881465 4.431901 6.179656 6.971706 1.534158 2.528971 0.000000 6.280153 2.348194 2.445924 5.456300 5.077762 4.550083 6.011672 4.377019 6.406125 3.749945 4.633744 2.552529 1.533391 3.896630 0.000000 5.406897 6.211433 5.731816 5.336524 4.164441 5.744382 3.629868 6.541669 4.357809 7.108573 8.038597 2.537959 3.896572 1.533480 5.079091 0.000000 5.578895 1.369482 1.210589 4.524460 4.319808 3.561088 5.536288 3.034283 5.966499 2.456390 3.638461 3.099143 2.515844 4.551359 1.505246 5.531317 0.000000 6.102452 7.512386 7.228944 6.347252 5.294941 6.845137 4.396571 7.821095 4.848398 8.415988 9.212842 3.902944 5.065092 2.537521 6.391810 1.534472 6.945391 0.000000 6.743192 8.670088 8.130516 6.999959 5.819033 7.752956 4.737954 8.691058 5.384346 9.453230 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6.012768 7.239428 8.820026 4.294638 4.779799 4.465781 5.767092 3.826887 3.818041 2.449356 2.523511 4.915849 4.887334 0.000000 7.565173 3.325340 2.598334 6.705812 6.349776 5.731946 7.537080 5.221784 7.766815 4.605304 5.672762 2.815219 2.200058 4.283980 1.103679 5.301247 2.131237 6.731096 7.850692 7.494748 6.531479 5.373546 5.041669 6.456454 7.525637 8.461158 4.762797 6.199331 7.242669 8.845164 4.622431 5.894592 5.622411 6.636167 3.067788 2.631198 2.561964 3.099727 4.793201 4.526217 1.793298 0.000000 6.475860 6.466147 6.084997 6.225658 5.060928 6.389556 5.167569 6.773275 5.625971 7.355533 8.538932 2.839432 4.258067 2.181694 5.334149 1.109926 5.836969 2.181386 2.804366 7.176300 5.460933 4.132087 5.629319 7.331283 4.418215 6.118384 6.074881 7.687727 4.919095 6.418933 7.796134 8.342020 9.093140 9.293489 3.199767 2.604117 4.423312 4.782958 3.097326 2.517133 6.268948 5.234478 0.000000 4.883231 5.713054 5.509588 4.577590 3.327113 4.974894 3.430859 5.451718 4.048585 6.310299 7.487344 2.786960 4.244774 2.181889 5.259302 1.110847 5.324999 2.179577 2.802526 5.479984 3.768330 2.496381 4.387700 5.947527 2.765265 4.384710 4.780545 6.265352 3.538566 4.908085 6.815904 7.292017 8.200034 8.104562 2.572413 3.070072 4.787908 4.472726 2.560674 3.096606 6.249300 5.404440 1.774008 0.000000 6.331279 7.564218 7.877722 6.669580 5.802608 6.958756 5.375847 7.824055 5.252011 8.465444 9.346702 4.268090 5.275942 2.808759 6.717025 2.178995 7.327007 1.109141 2.181901 7.690571 6.543651 5.059990 6.107668 7.661214 4.636065 6.335941 7.410871 8.737616 4.301073 5.724369 9.162518 8.858703 9.961537 10.097985 4.789947 4.495798 5.211379 5.388103 3.091190 2.608660 7.438348 6.913821 2.537650 3.093976 0.000000 4.689609 6.928284 7.438334 5.163577 4.371548 5.685341 3.736916 6.709712 3.511338 7.571763 8.394121 4.230398 5.262430 2.807178 6.654384 2.178240 6.922468 1.110110 2.182828 6.136461 5.212819 3.839660 4.984526 6.348038 3.101596 4.683348 6.389727 7.513740 2.613769 3.958645 8.340852 7.875571 9.150635 9.013073 4.392415 4.777692 5.521837 5.112345 2.552231 3.170564 7.418624 7.039809 3.094734 2.532923 1.774152 0.000000 7.271584 8.756737 8.468510 7.360487 6.084087 7.973615 5.511852 8.593821 6.012626 9.459145 10.585586 5.333940 6.724529 4.285365 7.899049 2.845057 8.282160 2.198012 1.106265 8.201839 6.477258 5.507367 7.348760 8.853697 4.468668 6.220929 7.925893 9.364451 5.414720 6.431052 9.966674 10.291086 11.277185 11.220162 5.529281 5.222022 6.849644 7.052470 4.801216 4.478420 8.820439 7.849886 2.620001 3.166613 2.548119 3.109130 0.000000 5.889096 8.209950 8.057500 6.020450 4.728533 6.883284 3.917968 7.586175 4.562046 8.663019 9.749470 5.303078 6.713835 4.284487 7.845035 2.843760 7.923524 2.199271 1.107134 6.756172 5.118303 4.404123 6.440007 7.738578 2.831547 4.513556 6.973229 8.226168 4.194229 4.916190 9.211377 9.453145 10.563266 10.248428 5.185555 5.466984 7.090381 6.843224 4.471959 4.830060 8.803520 7.960866 3.164179 2.615747 3.109355 2.551151 1.784940 0.000000 6.722492 9.198040 9.302284 7.159577 6.078480 7.933206 5.134487 8.827242 5.323016 9.802837 10.756818 6.098224 7.352748 4.780884 8.674953 3.540440 8.984227 2.204613 1.105533 7.977424 6.653170 5.699810 7.349999 8.666529 4.151372 5.764248 8.332707 9.541214 4.731362 5.465106 10.457210 10.315481 11.532243 11.326940 6.254588 6.278229 7.502744 7.422805 4.913998 4.963913 9.526434 8.831492 3.821963 3.818341 2.530747 2.530298 1.787160 1.787453 0.000000 0.3841362 0.2341446 0.1625911 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= 247 247 247 247 247 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 13650 LenP2D= 42338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.86D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -851.731523483280 -851.910644006652 -0.179120523372 -852.109127527846 -0.198483521194 -850.944736013183 1.164391514663 -852.081641657245 -1.136905644062 -852.224475333306 -0.142833676061 -852.224740482843 -0.000265149537 -852.225070884142 -0.000330401299 -852.225101906832 -0.000031022691 -852.225469536303 -0.000367629470 -852.225472665315 -0.000003129012 -852.225471523967 0.000001141348 -852.225472925819 -0.000001401852 -852.225472972662 -0.000000046843 -852.225472973476 -0.000000000814 -852.225472973521 -0.000000000045 -852.225472973556 -0.000000000035 -852.225472974 17 8.486659272886e+02 -5.163554649081e+03 1.873743791988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209148 IEndB= 209148 NGot= 402653184 MDV= 402523427 LenX= 402523427 LenY= 402460486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.03544487e-01 -4.20009938e-01 1.87898897e-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 46 47 48 49 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002867449 0.012712704 0.008247426 0.001329225 -0.002437498 0.020742923 -0.002744112 0.010298294 -0.068645308 0.010774853 0.002007338 0.003173857 0.004172684 -0.009373316 -0.008882370 0.005251609 0.002522890 0.003766705 -0.014735239 0.000823871 -0.004713372 -0.000314044 -0.000444214 -0.013244600 -0.004146046 0.004221064 0.008096932 0.007029777 -0.000682320 -0.003306499 0.005419580 0.003049739 0.005043985 0.001936315 0.001127367 0.002050250 -0.001415503 -0.000637477 0.005711690 0.001367910 0.002042030 -0.005118031 0.003453714 -0.017586527 -0.000711743 -0.001704283 0.001001371 0.003392400 0.000862597 -0.020857955 0.044981244 -0.001075391 0.000328336 -0.000070357 -0.006340740 0.000961907 0.001531893 0.004304180 -0.005877011 -0.003661912 -0.000266229 0.000539089 -0.001416678 0.002741131 0.011145417 -0.000347551 -0.002724481 0.001258921 -0.002727155 -0.000513914 0.001644122 -0.003123227 0.005955845 0.010291740 0.000241514 0.001189601 0.002200025 0.000057754 0.002822955 0.001193673 0.005215787 0.001542892 0.000199415 0.001644395 -0.008068209 -0.003774529 0.002169846 -0.008443011 -0.001943456 0.001240033 -0.000747467 0.004388809 0.001726105 -0.003328305 0.001129776 0.000363404 0.002629006 -0.003723011 -0.000662281 0.003875032 0.004715330 -0.001940210 -0.003542593 -0.009541995 0.004064812 -0.000647095 -0.001898767 0.000117010 -0.001003538 -0.000052020 -0.001671073 0.000080536 -0.000975168 -0.000881595 0.000226958 0.001663515 0.000926060 -0.000262984 -0.001600849 -0.000706393 -0.000360247 0.004466667 -0.001743684 -0.000486401 0.004558077 0.001727948 -0.000494038 -0.002133197 -0.000526878 -0.004348593 -0.009775143 0.002240468 0.000538803 -0.001169588 -0.000285195 0.001215748 0.000990639 0.000425953 -0.000455286 -0.004454898 -0.004937551 0.002750264 0.006166029 -0.002217505 -0.006170915 0.001290786 0.002640771 0.068645308 0.008473444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -852.252431093587 -852.252466680266 -0.000035586679 -852.252466706385 -0.000000026119 -852.252466890282 -0.000000183897 -852.252466977572 -0.000000087290 -852.252466996639 -0.000000019067 -852.252466997435 -0.000000000796 -852.252466997458 -0.000000000023 -852.252466997483 -0.000000000025 -852.252466997 9 8.478120963964e+02 -5.096621638740e+03 1.840782191860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209148 IEndB= 209148 NGot= 402653184 MDV= 402523427 LenX= 402523427 LenY= 402460486 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796080 -18.754177 -18.746065 -10.021833 -9.959575 -9.941806 -9.935137 -9.909015 -9.901081 -9.899502 -9.899412 -9.899252 -9.891326 -9.891114 -9.890534 -9.890121 -9.889122 -9.889055 -9.882376 -0.997358 -0.921251 -0.918247 -0.742308 -0.731690 -0.713202 -0.707409 -0.689520 -0.670600 -0.637768 -0.621246 -0.587402 -0.567689 -0.543090 -0.532543 -0.521100 -0.514888 -0.509337 -0.478717 -0.443746 -0.441736 -0.430341 -0.419818 -0.418851 -0.412330 -0.406263 -0.394613 -0.386600 -0.380931 -0.372393 -0.368115 -0.361429 -0.358521 -0.352146 -0.348728 -0.346571 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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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 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 C 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85932 0.94864 0.91302 0.95290 1.29720 1.14523 0.19122 0.44979 0.38035 1.13242 0.85926 0.94936 0.91283 1.17886 1.04898 1.18217 0.39220 0.25186 0.37230 1.13253 0.85916 0.97523 0.85593 1.08828 1.23593 1.05285 0.39744 0.42809 0.22420 1.17451 0.81400 0.74384 0.55345 0.86418 0.88827 0.77097 0.01090 0.14788 0.04883 1.17429 0.81419 0.72517 0.63764 0.84738 0.90518 0.91235 0.08642 0.15648 0.22254 1.17428 0.81416 0.72628 0.62213 0.88721 0.89535 0.88536 0.13637 0.13410 0.14053 1.17430 0.81421 0.72660 0.62885 0.88927 0.90982 0.86278 0.17237 0.19373 0.08587 1.17428 0.81421 0.72323 0.63398 0.88634 0.88700 0.89496 0.12705 0.12550 0.16492 1.17445 0.81419 0.74665 0.61098 0.72019 0.95812 0.89497 0.06511 0.21478 0.10231 1.17451 0.81401 0.74641 0.57841 0.84882 0.75705 0.91544 0.04696 0.03217 0.06313 1.17421 0.81432 0.72485 0.70674 0.90581 0.92198 0.89488 0.20771 0.21004 0.17458 1.17430 0.81421 0.72302 0.62674 0.87017 0.90607 0.87958 0.07234 0.16973 0.13485 1.17430 0.81423 0.72388 0.63376 0.85128 0.91757 0.88312 0.07083 0.17608 0.14560 1.17431 0.81421 0.72330 0.62401 0.86953 0.90470 0.87836 0.07243 0.16132 0.14069 1.17425 0.81415 0.72444 0.67336 0.88298 0.87951 0.92104 0.12115 0.15221 0.16266 1.17431 0.81421 0.72408 0.62069 0.87081 0.90248 0.87693 0.06994 0.15832 0.13918 1.17469 0.81390 0.80954 0.25946 0.75989 0.81816 0.84178 0.13366 0.07352 0.05949 1.17431 0.81426 0.72405 0.61193 0.86715 0.90222 0.87969 0.08109 0.16459 0.13824 1.17426 0.81435 0.72475 0.68622 0.89267 0.91144 0.89460 0.18364 0.22356 0.18889 0.51881 0.28361 0.51383 0.24853 0.51490 0.26524 0.51152 0.27278 0.51388 0.25580 0.51234 0.26625 0.51388 0.25845 0.51415 0.22744 0.51112 0.28889 0.51601 0.29729 0.51662 0.26348 0.51343 0.24362 0.50972 0.25094 0.50960 0.26050 0.50802 0.28220 0.51486 0.28407 0.51317 0.28994 0.51397 0.27875 0.51170 0.26758 0.51277 0.30196 0.51324 0.29738 0.50789 0.26143 0.50904 0.26557 0.51330 0.29331 0.51421 0.30261 0.51399 0.28733 0.51430 0.29465 0.51078 0.27676 0.51097 0.28462 0.51122 0.27128 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 46 47 48 49 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270097 -0.280249 -0.249642 -0.016835 -0.481649 -0.415776 -0.457799 -0.431451 -0.301761 0.023089 -0.735116 -0.371019 -0.390663 -0.362857 -0.505750 -0.350946 0.255903 -0.357534 -0.694382 0.197584 0.237635 0.219862 0.215706 0.230326 0.221406 0.227672 0.258413 0.199996 0.186694 0.219908 0.242955 0.239341 0.229897 0.209786 0.201073 0.196888 0.207286 0.220715 0.185276 0.189383 0.230677 0.225388 0.193382 0.183178 0.198678 0.191051 0.212462 0.204406 0.217508 0.00000 -3.88798507e-01 -8.57487714e-02 8.76799690e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9882 -0.2180 0.2229 1.0362 -111.2985 -119.8006 -127.1853 3.6272 3.4318 -11.9397 8.1297 -0.3725 -7.7571 3.6272 3.4318 -11.9397 58.5999 -37.3940 9.8456 -2.2059 22.8482 15.6553 -2.8269 9.4645 -7.2877 -16.2297 -5335.2189 -3185.5911 -663.3087 241.2211 -30.4427 153.2054 -109.9779 -0.0722 -47.0259 -1399.0332 -1055.2937 -679.7995 -19.7855 11.5796 98.7556 0 -852.252467 2.241E-9 2.404E-5 6.0442051,-0.2769646,-5.7672406,2.696709,2.5514326,-8.8768652 C01 [X(C16H30O3)] -0.3887985 -0.0857488 0.08768 @ -0.000024308 0.000071446 0.000102300 0.000039978 -0.000003472 0.000007322 -0.000005397 -0.000004883 0.000101632 0.000069834 -0.000094475 -0.000139968 -0.000002179 0.000018000 0.000030738 -0.000012782 0.000024563 -0.000011638 0.000022318 -0.000004952 0.000005246 -0.000001690 -0.000003258 -0.000015537 -0.000025465 -0.000012101 -0.000052729 -0.000050798 -0.000012894 0.000015626 -0.000000327 0.000004461 0.000002610 -0.000010754 0.000011333 0.000009684 0.000010445 0.000008850 0.000006698 0.000005922 -0.000004826 0.000008742 -0.000007466 0.000002371 0.000025625 -0.000013859 0.000001078 -0.000000324 -0.000014520 0.000022437 -0.000071230 0.000006083 -0.000005901 -0.000000622 -0.000000782 0.000000799 -0.000007989 -0.000018008 0.000003376 -0.000001185 0.000005248 -0.000013917 -0.000015519 -0.000002092 -0.000011806 -0.000014145 -0.000003898 0.000003568 0.000002128 -0.000002689 0.000004126 -0.000007618 -0.000004602 -0.000005077 -0.000019773 0.000004410 -0.000005607 -0.000019705 0.000002575 -0.000000505 -0.000001269 0.000003292 -0.000009931 0.000000176 0.000009590 0.000009757 -0.000013019 0.000005350 0.000005465 -0.000017571 0.000014482 -0.000005298 0.000008219 0.000003055 0.000005108 -0.000001845 -0.000005014 0.000001042 0.000012097 -0.000000624 -0.000006045 -0.000002238 0.000001080 -0.000000996 0.000000229 -0.000001436 -0.000006461 0.000016332 0.000001412 0.000008601 0.000016351 -0.000007555 0.000003277 0.000017890 -0.000000879 0.000004632 0.000004757 -0.000003218 0.000013482 0.000009480 0.000000127 -0.000003513 0.000014822 0.000003367 -0.000013616 0.000020423 0.000001295 -0.000001901 0.000006687 0.000004971 -0.000001148 -0.000007689 -0.000001774 0.000010414 -0.000000390 0.000000503 0.000001958 -0.000005514 0.000003319 -0.000000156 -0.000000752 0.000000272 -0.000006722 -0.000006391 0.000003187 -0.000000684 -0.000011152 240.16939999999988 AuxInfo=1/0/N:19,11,18,16,14,12,13,7,5,15,8,6,9,10,4,17,3,1,2/CRV:16.3,17.1/rA:49OOO1CCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;s10;;s12;s12;s13;s14;s2s3s15;s16;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000256367 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,11,18,16,14,12,13,7,5,15,8,6,9,10,4,17,3,1,2/CRV:16.3,17.1/rA:49OOO1CCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;s10;;s12;s12;s13;s14;s2s3s15;s16;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21474.inp" -scrdir="/scratch/" chk=000256367-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 000256367 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000563 0.000101 0.080567 0.024724 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.157387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.7748954207 250 576 250 75 75 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 49 49 49 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,11,18,16,14,12,13,7,5,15,8,6,9,10,4,17,3,1,2/CRV:16.3,17.1/rA:49OOO1CCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;s10;;s12;s12;s13;s14;s2s3s15;s16;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.359394 0.000000 6.548894 2.335799 0.000000 1.498499 4.441882 5.326285 0.000000 2.434261 4.832053 5.121964 1.551977 0.000000 2.466581 3.052142 4.378504 1.537397 2.612084 0.000000 2.404292 6.195176 6.587345 2.438172 1.550147 3.770764 0.000000 3.858365 2.492765 3.302553 2.562067 3.201787 1.545919 4.656304 0.000000 1.480665 6.130334 7.039199 2.421169 2.399788 3.541521 1.541279 4.827377 0.000000 5.069093 1.509651 2.794291 3.961397 4.607572 2.603447 6.052287 1.543992 6.073344 0.000000 5.419791 2.415630 4.184997 4.589406 5.593495 3.148670 6.898240 2.598364 6.632437 1.530366 0.000000 5.586629 3.750095 3.723771 5.045800 4.404150 4.548831 5.219684 4.708843 5.395291 4.866441 5.984998 0.000000 5.988640 2.982617 3.545162 5.481405 5.249455 4.576286 6.195373 4.682106 6.099536 4.380404 5.252400 1.545089 0.000000 5.191224 4.824917 5.159335 5.045864 4.350401 4.853314 4.711055 5.441027 4.680770 5.841375 6.806141 1.545259 2.573484 0.000000 6.762024 2.399507 2.479285 5.974490 5.825784 4.876416 7.024267 4.495790 7.086474 3.812127 4.758333 2.590522 1.553941 3.966927 0.000000 5.424163 5.950692 5.903461 5.294390 4.222949 5.515783 4.254718 6.084160 4.565384 6.763041 7.857665 2.582593 3.959506 1.545458 5.172711 0.000000 6.120007 1.399221 1.254400 5.094418 5.069398 3.947620 6.456517 3.207222 6.644898 2.484576 3.676893 3.149002 2.559003 4.526220 1.521019 5.543996 0.000000 5.562512 7.131796 7.346817 5.817010 4.830416 6.259199 4.358423 7.095528 4.422779 7.884679 8.837702 3.964940 5.155786 2.582436 6.513644 1.545980 6.907722 0.000000 6.328735 8.341094 8.292530 6.559237 5.371775 7.256237 4.641240 8.021299 5.014516 8.964203 10.004949 5.158852 6.499499 3.961295 7.747964 2.576996 8.033565 1.543906 0.000000 2.101400 5.049993 5.814176 1.110808 2.200675 2.178894 2.953099 2.796075 3.108373 4.256809 4.777163 6.034100 6.452378 6.118073 6.786380 6.283249 5.739163 6.791978 7.401915 0.000000 3.349879 5.130424 4.996332 2.221402 1.102972 3.179701 2.222511 3.281046 3.378385 4.730070 5.847260 4.872219 5.778876 5.044139 6.130299 4.786248 5.212944 5.526174 5.882661 2.423789 0.000000 2.972020 4.245060 4.464331 2.190694 1.107133 2.667547 2.192779 3.182994 2.814577 4.351344 5.454398 3.301966 4.226561 3.316845 4.887678 3.317225 4.312190 4.153635 4.885726 3.070331 1.788771 0.000000 2.726710 2.694204 4.181040 2.165914 2.819194 1.107048 3.866320 2.188245 3.498236 2.837653 3.443789 3.661641 3.613126 3.899007 4.143152 4.749694 3.512152 5.515340 6.662575 3.087765 3.569265 2.464220 0.000000 2.615797 3.473259 5.149145 2.151656 3.529068 1.105907 4.472525 2.192743 3.947251 2.883930 2.850454 5.420261 5.230230 5.648080 5.508847 6.411016 4.613676 7.028293 8.075087 2.508289 4.120101 3.697194 1.779144 0.000000 3.366961 6.667063 6.841732 3.411981 2.225792 4.588297 1.104332 5.388674 2.215297 6.709859 7.669751 5.033382 6.204756 4.367560 7.133135 3.586751 6.735581 3.563592 3.623558 4.003272 2.743319 2.462537 4.491008 5.376890 0.000000 2.832250 6.965246 7.282824 2.855570 2.195951 4.352219 1.105311 5.133313 2.186448 6.621324 7.417872 6.253553 7.225238 5.803243 7.960526 5.265204 7.264284 5.299037 5.362846 2.960567 2.468927 3.092843 4.670424 4.950875 1.793876 0.000000 4.195327 2.729290 2.739708 2.787787 2.844530 2.192479 4.391166 1.106337 4.871454 2.157536 3.518381 4.187482 4.437736 5.027414 4.225125 5.497858 2.935366 6.631118 7.449977 3.101468 2.700625 2.681668 2.572113 3.109264 4.960024 4.900651 0.000000 4.149732 3.436527 4.040750 2.821043 3.605798 2.184934 4.988826 1.110123 5.236002 2.152751 2.859096 5.769661 5.787069 6.466477 5.520315 6.992274 4.145144 7.946049 8.763069 2.597986 3.474620 3.879157 3.102839 2.523893 5.826532 5.239436 1.775995 0.000000 2.131980 5.903756 6.884857 2.990934 2.838199 3.733795 2.198304 5.056194 1.111539 6.119016 6.694377 4.730953 5.412057 3.817535 6.565695 3.818661 6.353865 3.586501 4.419099 3.895895 3.902763 2.816085 3.349333 4.179283 2.459933 3.093198 5.064245 5.664147 0.000000 2.095081 7.157786 8.132424 3.287035 3.375385 4.461747 2.230886 5.787476 1.103347 7.045185 7.484653 6.421543 7.115594 5.579034 8.151240 5.365559 7.728668 4.949819 5.369270 3.747366 4.245465 3.889597 4.486138 4.694114 2.776051 2.459759 5.894749 6.089916 1.804183 0.000000 5.971060 2.113178 2.435204 4.726645 5.195812 3.533780 6.711673 2.167006 6.923958 1.106884 2.188625 5.335661 4.901513 6.483606 4.032829 7.323478 2.570014 8.555549 9.557650 4.890787 5.100966 4.948483 3.826115 3.885329 7.322831 7.215832 2.426681 2.469367 7.014447 7.913473 0.000000 4.885514 2.641990 4.764471 4.336171 5.464933 2.875252 6.611698 2.905031 6.114595 2.187337 1.102946 5.848759 5.068292 6.457009 4.874236 7.573649 4.033341 8.409338 9.642370 4.653659 5.916067 5.315360 3.015386 2.335985 7.394461 7.185929 3.887838 3.309063 6.102447 6.905653 3.107413 0.000000 6.459746 2.677885 4.350810 5.649902 6.575095 4.173877 7.906377 3.541562 7.633771 2.178079 1.103277 6.396717 5.459921 7.333766 4.749246 8.488291 3.803930 9.531317 10.755401 5.871076 6.808996 6.333525 4.314458 3.898969 8.625638 8.469209 4.326392 3.827545 7.611651 8.502096 2.489409 1.786512 0.000000 5.553707 3.396285 4.872649 4.694107 5.823204 3.452698 7.098511 2.835356 6.874346 2.172190 1.105322 6.864433 6.261416 7.639652 5.770040 8.578077 4.569900 9.513224 10.596690 4.622996 5.972079 5.884139 4.034480 3.008369 7.964754 7.464726 3.824202 2.651981 7.102668 7.648789 2.577139 1.791302 1.791310 0.000000 4.997301 3.344895 3.109119 4.235016 3.521535 3.820503 4.534431 3.828334 4.906536 4.193379 5.453220 1.109849 2.185077 2.177790 2.792655 2.824457 2.770616 4.241959 5.275590 5.145034 3.863669 2.448957 3.117407 4.801436 4.458695 5.496510 3.180328 4.835772 4.446982 5.983569 4.611512 5.429326 5.979659 6.224822 0.000000 6.578938 4.468866 3.914225 5.962452 5.151225 5.524354 5.942400 5.500231 6.291401 5.596618 6.805482 1.109638 2.181592 2.184751 2.853147 2.800618 3.568315 4.265754 5.279349 6.900294 5.461077 4.056443 4.705377 6.440220 5.615651 6.938275 4.836998 6.522303 5.642383 7.304408 5.893813 6.777095 7.134581 7.685735 1.771965 0.000000 6.819224 3.925598 4.473300 6.458126 6.206687 5.575399 7.016849 5.764265 6.829268 5.382201 6.126144 2.178092 1.107941 2.842940 2.174113 4.260988 3.492737 5.322440 6.709364 7.465017 6.784483 5.161634 4.558101 6.154530 6.932090 8.082137 5.545655 6.870312 6.022657 7.787894 5.892413 5.870008 6.223907 7.175314 3.095394 2.501291 0.000000 5.260925 2.637928 3.901907 4.898196 4.941656 3.890038 5.849103 4.245474 5.522472 3.963852 4.610440 2.186099 1.106579 2.776348 2.177979 4.241990 2.774202 5.239527 6.659796 5.883373 5.608151 4.026742 2.861906 4.390791 6.008930 6.868580 4.244448 5.344838 4.843705 6.499501 4.694786 4.242477 4.897572 5.617222 2.577148 3.098609 1.778961 0.000000 4.272638 4.571334 5.347110 4.323612 3.884305 4.138655 4.174113 4.987040 3.850223 5.468249 6.268296 2.177975 2.813604 1.110979 4.235038 2.181540 4.602881 2.786642 4.234485 5.428648 4.751900 2.969953 3.154339 4.819203 4.023519 5.278039 4.767874 5.985902 2.931119 4.730926 6.256461 5.787018 6.878250 7.057227 2.516643 3.097206 3.212798 2.560364 0.000000 6.043257 5.437425 5.865342 6.031768 5.425646 5.745294 5.691626 6.366424 5.509594 6.602762 7.460768 2.182585 2.785651 1.110268 4.264556 2.180217 5.122860 2.836268 4.267068 7.123755 6.149934 4.410404 4.718922 6.441769 5.302591 6.788754 6.016071 7.423400 4.538869 6.319415 7.256856 7.045345 7.885878 8.364268 3.095398 2.559974 2.602995 3.047634 1.775313 0.000000 7.345503 2.625351 3.175653 6.636796 6.682526 5.385512 7.876462 5.027887 7.786883 4.066390 4.701087 3.529432 2.183488 4.753186 1.106137 6.082059 2.143085 7.334589 8.647299 7.426209 7.039001 5.790057 4.655406 5.835536 8.049921 8.813741 4.954419 6.012768 7.239428 8.820026 4.294639 4.779799 4.465782 5.767092 3.826887 3.818041 2.449356 2.523510 4.915849 4.887334 0.000000 7.565173 3.325340 2.598334 6.705812 6.349777 5.731946 7.537080 5.221784 7.766816 4.605305 5.672762 2.815219 2.200059 4.283981 1.103679 5.301247 2.131237 6.731096 7.850691 7.494748 6.531479 5.373546 5.041669 6.456455 7.525636 8.461158 4.762797 6.199331 7.242669 8.845164 4.622431 5.894593 5.622412 6.636168 3.067788 2.631197 2.561964 3.099727 4.793202 4.526217 1.793298 0.000000 6.475859 6.466148 6.084997 6.225658 5.060929 6.389556 5.167569 6.773275 5.625972 7.355533 8.538931 2.839432 4.258067 2.181694 5.334148 1.109927 5.836968 2.181386 2.804366 7.176300 5.460933 4.132087 5.629318 7.331283 4.418214 6.118384 6.074881 7.687727 4.919096 6.418933 7.796134 8.342020 9.093140 9.293489 3.199767 2.604117 4.423312 4.782958 3.097326 2.517133 6.268948 5.234477 0.000000 4.883231 5.713055 5.509588 4.577591 3.327113 4.974895 3.430859 5.451718 4.048586 6.310299 7.487344 2.786960 4.244774 2.181889 5.259302 1.110847 5.324999 2.179576 2.802526 5.479983 3.768331 2.496381 4.387700 5.947528 2.765264 4.384709 4.780545 6.265352 3.538567 4.908086 6.815904 7.292019 8.200035 8.104563 2.572413 3.070073 4.787909 4.472727 2.560674 3.096606 6.249301 5.404440 1.774008 0.000000 6.331279 7.564219 7.877722 6.669581 5.802609 6.958756 5.375847 7.824055 5.252012 8.465444 9.346702 4.268091 5.275942 2.808760 6.717025 2.178996 7.327007 1.109141 2.181901 7.690571 6.543652 5.059990 6.107668 7.661214 4.636065 6.335941 7.410872 8.737616 4.301074 5.724369 9.162518 8.858704 9.961538 10.097986 4.789948 4.495798 5.211380 5.388104 3.091190 2.608661 7.438349 6.913821 2.537650 3.093976 0.000000 4.689609 6.928284 7.438334 5.163577 4.371548 5.685342 3.736916 6.709712 3.511339 7.571764 8.394121 4.230398 5.262430 2.807178 6.654384 2.178240 6.922468 1.110110 2.182828 6.136461 5.212820 3.839660 4.984526 6.348038 3.101596 4.683348 6.389727 7.513740 2.613770 3.958645 8.340852 7.875572 9.150636 9.013073 4.392415 4.777693 5.521837 5.112346 2.552231 3.170565 7.418624 7.039810 3.094734 2.532924 1.774152 0.000000 7.271584 8.756737 8.468509 7.360487 6.084088 7.973615 5.511851 8.593821 6.012627 9.459144 10.585585 5.333940 6.724528 4.285365 7.899049 2.845057 8.282159 2.198012 1.106265 8.201838 6.477258 5.507366 7.348760 8.853697 4.468668 6.220928 7.925892 9.364450 5.414721 6.431052 9.966674 10.291087 11.277185 11.220163 5.529281 5.222022 6.849644 7.052471 4.801215 4.478421 8.820439 7.849886 2.620001 3.166612 2.548118 3.109130 0.000000 5.889096 8.209950 8.057500 6.020450 4.728533 6.883284 3.917967 7.586175 4.562046 8.663018 9.749469 5.303078 6.713834 4.284487 7.845035 2.843760 7.923523 2.199271 1.107135 6.756171 5.118302 4.404122 6.440007 7.738577 2.831547 4.513555 6.973228 8.226167 4.194230 4.916190 9.211377 9.453146 10.563266 10.248428 5.185555 5.466984 7.090381 6.843225 4.471959 4.830060 8.803520 7.960866 3.164180 2.615746 3.109355 2.551151 1.784941 0.000000 6.722492 9.198041 9.302284 7.159578 6.078481 7.933207 5.134487 8.827242 5.323017 9.802837 10.756818 6.098224 7.352748 4.780885 8.674953 3.540440 8.984227 2.204614 1.105534 7.977423 6.653170 5.699810 7.349999 8.666530 4.151373 5.764248 8.332708 9.541214 4.731363 5.465107 10.457210 10.315482 11.532244 11.326941 6.254589 6.278229 7.502744 7.422806 4.913998 4.963914 9.526434 8.831492 3.821963 3.818341 2.530748 2.530298 1.787160 1.787454 0.000000 C16H30O3 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,11,18,16,14,12,13,7,5,15,8,6,9,10,4,17,3,1,2/CRV:16.3,17.1/rA:49OOO1CCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s2s8;s10;;s12;s12;s13;s14;s2s3s15;s16;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3841362 0.2341446 0.1625911 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= 15225 NPrTT= 75180 LenC2= 13650 LenP2D= 42338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.86D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -851.764365991665 -851.936471320834 -0.172105329169 -852.079415072221 -0.142943751387 -850.823416040579 1.255999031642 -852.113067098284 -1.289651057706 -852.248880141624 -0.135813043340 -852.251423413616 -0.002543271992 -852.252235963787 -0.000812550171 -852.252340975630 -0.000105011842 -852.252349446349 -0.000008470719 -852.252271944041 0.000077502308 -852.252274545215 -0.000002601174 -852.252273178774 0.000001366441 -852.252274740206 -0.000001561432 -852.252274789374 -0.000000049168 -852.252274789978 -0.000000000604 -852.252274790126 -0.000000000148 -852.252274790154 -0.000000000029 -852.252274790 18 8.478127418909e+02 -5.096622370526e+03 1.840782458424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209572 IEndB= 209572 NGot= 402653184 MDV= 402523003 LenX= 402523003 LenY= 402460062 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652440 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.70D+02 4.64D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 7.55D+01 3.19D+00. 147 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.06D-01 3.34D-02. 147 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.50D-05 3.29D-04. 59 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.33D-09 2.33D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.17D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 650 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.366 -1.536 181.624 -0.322 -0.016 153.347 270.083 -9.525 280.708 -6.237 -7.150 291.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6729.200S 2018-02-24T10:43:06.000+01:00 -18.79610 -18.75422 -18.74603 -10.02186 -9.95957 -9.94179 -9.93512 -9.90902 -9.90108 -9.89951 -9.89941 -9.89922 -9.89133 -9.89111 -9.89053 -9.89011 -9.88909 -9.88904 -9.88237 -0.99737 -0.92127 -0.91823 -0.74230 -0.73168 -0.71319 -0.70740 -0.68951 -0.67060 -0.63776 -0.62125 -0.58740 -0.56769 -0.54309 -0.53254 -0.52110 -0.51489 -0.50933 -0.47872 -0.44375 -0.44173 -0.43033 -0.41981 -0.41884 -0.41233 -0.40626 -0.39461 -0.38660 -0.38092 -0.37239 -0.36811 -0.36143 -0.35852 -0.35214 -0.34873 -0.34657 -0.34073 -0.32580 -0.32035 -0.31783 -0.31499 -0.30921 -0.30785 -0.30006 -0.29634 -0.29065 -0.28402 -0.28199 -0.28141 -0.27935 -0.27562 -0.26734 -0.25744 -0.24866 -0.21885 -0.18868 -0.04223 0.04041 0.05139 0.05985 0.06765 0.07659 0.08645 0.09233 0.09546 0.10223 0.10617 0.11195 0.11548 0.11898 0.12421 0.12752 0.13101 0.14018 0.14517 0.14913 0.15150 0.15512 0.15668 0.15959 0.16138 0.16938 0.17028 0.17580 0.17688 0.18135 0.18389 0.18480 0.18963 0.19260 0.19383 0.19966 0.20559 0.20916 0.21221 0.21605 0.21943 0.22397 0.23200 0.23362 0.23516 0.24002 0.24134 0.24976 0.25931 0.26530 0.27744 0.28042 0.28559 0.28973 0.29714 0.30233 0.30874 0.31293 0.31614 0.32048 0.33486 0.34771 0.34965 0.35187 0.35774 0.36072 0.36346 0.36924 0.38170 0.38577 0.39275 0.40400 0.40815 0.41254 0.42057 0.42727 0.43553 0.44094 0.44622 0.45489 0.46396 0.46629 0.47427 0.48371 0.48605 0.49220 0.49849 0.50945 0.51838 0.52086 0.53495 0.54714 0.55822 0.58551 0.59860 0.60672 0.66003 0.67725 0.71460 0.73029 0.76880 0.79459 0.83325 0.83541 0.85526 0.86672 0.87946 0.88626 0.90578 0.91031 0.91728 0.93969 0.94294 0.96366 0.97103 0.97722 0.99492 0.99815 1.01464 1.01776 1.02777 1.03803 1.04718 1.05906 1.06690 1.07041 1.07867 1.08910 1.09132 1.10536 1.10928 1.12989 1.14441 1.15110 1.16383 1.17089 1.18417 1.19375 1.19934 1.21023 1.21779 1.23374 1.24662 1.25240 1.27263 1.29196 1.33146 1.36590 1.37239 1.38602 1.40800 1.49404 1.54501 1.70610 1.76197 1.77888 22.40564 22.45063 22.50588 22.51835 22.55615 22.57895 22.60888 22.61111 22.63426 22.64306 22.65148 22.66060 22.66856 22.68020 22.68943 22.69280 41.53108 41.54934 41.57110 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 46 47 48 49 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270223 -0.280227 -0.249440 -0.016811 -0.481682 -0.415604 -0.457656 -0.431057 -0.301593 0.023195 -0.735306 -0.371275 -0.390417 -0.362693 -0.505843 -0.350873 0.255568 -0.357298 -0.694541 0.197598 0.237612 0.219838 0.215628 0.230239 0.221356 0.227616 0.258345 0.199840 0.186643 0.219878 0.242977 0.239329 0.229912 0.209798 0.201147 0.196908 0.207289 0.220651 0.185235 0.189342 0.230686 0.225385 0.193343 0.183145 0.198618 0.190992 0.212476 0.204430 0.217520 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 C C C C C C C C C C C C C C C C -0.270223 -0.280227 -0.249440 0.180787 -0.024233 0.030263 -0.008683 0.027128 0.104927 0.266172 -0.056267 0.026780 0.037523 0.011884 -0.049772 0.025615 0.255568 0.032312 -0.060115 0.00000 3.65416676e-01 -1.54839272e-01 -9.27256366e-02 2.04366016e+02 -1.53612723e+00 1.81623670e+02 -3.21576751e-01 -1.62801878e-02 1.53347373e+02 -25.7553 -16.0830 -10.0563 -3.7487 -0.0005 -0.0003 0.0003 15.9819 20.3172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.9945 13.9594 19.9227 25.9616 35.1426 45.1846 59.1649 76.1580 81.7856 95.2117 115.6289 125.3864 137.2937 142.7516 157.3776 204.1024 212.7761 225.5001 233.2734 234.8552 248.2770 299.9509 329.5667 354.1455 394.2546 404.5524 422.4376 431.3106 476.0419 552.2953 574.2173 596.8487 649.6298 664.6837 720.0145 734.9255 754.8976 780.6642 784.6056 811.2607 844.2039 850.7683 859.7614 867.0808 882.1795 892.7854 897.6934 919.7955 922.3436 958.6718 972.0270 981.7840 990.2999 1014.9285 1026.9664 1027.2894 1033.0552 1036.7834 1063.3236 1077.8194 1090.6893 1097.4329 1112.7426 1113.5810 1127.4770 1145.7267 1158.4712 1169.9469 1170.8246 1195.1750 1199.9709 1214.7779 1225.6721 1242.8253 1246.2637 1255.5765 1274.0213 1278.5148 1281.3365 1282.7256 1290.8542 1297.4497 1303.6051 1311.0437 1316.1012 1327.8848 1331.0779 1336.5736 1337.7126 1352.0429 1353.8104 1361.1705 1368.8594 1387.5364 1392.3305 1449.0639 1455.4974 1458.0611 1460.2161 1462.1598 1465.0417 1466.4535 1469.2786 1473.1808 1476.9295 1477.6733 1480.8303 1482.1037 1487.0013 1488.7438 1629.8164 2944.7182 2948.1357 2952.0272 2955.5262 2959.5930 2964.2439 2970.1562 2973.3351 2983.8136 2986.2031 2992.3072 2994.7575 2996.4509 2998.1841 3008.1010 3009.0589 3013.1152 3020.6284 3030.7042 3032.5864 3051.4639 3060.4301 3061.1765 3064.4889 3070.6705 3071.9584 3084.0787 3084.5550 3090.8699 3101.5230 2.6245 3.1271 3.7522 2.7633 2.8432 3.8415 3.7379 3.9495 3.4214 3.1878 1.8064 3.3546 2.2885 2.3229 2.8568 1.4139 2.5453 2.3393 1.7707 1.1584 3.0712 2.9117 2.8661 3.3887 3.4928 2.5090 2.8446 2.5036 3.3685 2.3590 3.3109 2.7861 3.9921 2.6483 1.0697 1.1645 1.8110 1.6494 1.5766 3.0269 2.4255 1.9834 2.1061 2.2752 1.5259 1.8257 1.7721 2.6715 2.4756 1.5503 1.5517 1.7858 2.6911 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