Gaussian 09 GINC-KIMIK2076 CBGUSER 000029392 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,11,12,7,8,9,4,5,6,14,13,3,2,1/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6228.inp" -scrdir="/scratch/" chk=000029392.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029392 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 3 13 35 7 8 9 7 10 11 20 8 10 12 21 9 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 17 36 18 37 19 38 19 39 40 1.2282 1.4465 1.3851 1.0143 1.5449 1.5449 1.5441 1.5385 1.538 1.5381 1.0956 1.5384 1.538 1.5382 1.0958 1.5384 1.5382 1.5381 1.0958 1.0981 1.098 1.0951 1.0982 1.0983 1.095 1.097 1.0969 1.0969 1.0969 1.0969 1.097 1.4856 1.3795 1.3795 1.3948 1.0859 1.3949 1.085 1.3948 1.0862 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 13 2 2 2 7 7 8 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 23 3 3 3 5 5 25 3 3 3 6 6 27 4 4 4 5 5 29 4 4 4 6 6 31 5 5 5 6 6 33 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 35 35 7 8 9 8 9 9 10 11 20 11 20 20 10 12 21 12 21 21 11 12 22 12 22 22 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 6 33 34 33 34 34 2 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 122.3614 116.9492 120.4063 110.2299 110.2263 110.0476 108.6817 108.8101 108.8051 109.1898 109.1856 109.7288 109.2279 109.7438 109.7475 109.1865 109.1726 109.765 109.2342 109.6902 109.7747 109.1996 109.1973 109.7663 109.2061 109.6823 109.7717 110.3788 110.2572 110.2622 109.8265 109.7658 106.2687 110.3885 112.2865 110.0617 108.1835 109.7563 106.0476 110.3623 110.0761 112.3498 109.7365 108.1474 106.0511 110.0571 109.9524 109.9701 109.9541 109.9761 106.8799 110.08 109.9644 109.9471 109.964 109.9607 106.8725 110.0799 109.942 109.9636 109.9549 109.9708 106.8776 124.9507 119.239 115.8003 118.9354 118.8272 122.2373 118.8837 122.0228 119.0928 118.8733 123.4621 117.6252 120.0072 120.0065 119.9863 120.0109 120.0339 119.9531 119.9875 120.0048 120.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 13 13 13 35 35 35 3 3 35 35 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 10 10 10 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 10 10 10 20 20 20 10 10 10 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 1 1 2 2 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 3 3 13 13 13 13 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 9 7 8 9 1 14 1 14 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 23 24 3 23 24 3 23 24 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 6 33 34 6 33 34 6 33 34 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 5 33 34 5 33 34 5 33 34 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 -179.9984 -60.0259 59.9836 6.0968 126.0693 -113.9212 -0.0052 -178.8427 173.6942 -5.1433 -179.8843 58.5973 -58.4388 59.2146 -62.3038 -179.3399 -59.122 179.3597 62.3235 179.8813 59.0759 -58.811 -59.2154 179.9792 62.0923 59.1244 -61.6811 -179.5679 -179.9943 58.7304 -59.2103 59.1313 -62.144 179.9154 -59.1275 179.5971 61.6565 -59.738 62.0352 178.5225 59.6228 -178.6039 -62.1167 179.9434 -58.2834 58.2038 59.7622 -178.9698 -61.5447 -59.5725 61.6956 179.1206 -179.9284 -58.6604 58.7647 -59.7537 61.5492 178.9587 59.5835 -179.1136 -61.7041 179.9372 -58.7599 58.6496 59.7325 -177.0423 -61.7564 -59.6263 63.5989 178.8848 -179.9944 -56.7692 58.5167 -59.755 178.9779 61.5483 59.5657 -61.7013 -179.131 179.926 58.659 -58.7707 59.7597 -178.9633 -61.5511 -59.5696 61.7074 179.1196 -179.8782 -58.6011 58.811 -59.6705 61.8065 177.0661 59.6767 -178.8463 -63.5866 -179.9428 -58.4658 56.7938 59.7813 -61.5218 -178.9392 -59.5605 179.1363 61.719 -179.8949 58.802 -58.6154 -59.7935 178.9373 61.5131 59.5498 -61.7195 -179.1437 179.8293 58.56 -58.8641 -25.8336 154.0875 153.0744 -27.0045 179.9167 -0.3869 -0.0015 179.6948 -179.92 -2.2574 -0.0017 177.661 0.0015 179.9518 -179.7038 0.2464 0.0049 179.4856 -177.7944 1.6864 0.0017 -179.8981 -179.9486 0.1516 -0.0049 179.8949 -179.4861 0.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11022 LenP2D= 36167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00945 0.00957 0.00961 0.01077 0.01098 0.01106 0.01117 0.01371 0.01851 0.01942 0.02145 0.02158 0.02158 0.02165 0.02197 0.02240 0.02279 0.02374 0.02743 0.02771 0.03909 0.04097 0.04113 0.04506 0.04590 0.04603 0.04653 0.04656 0.04683 0.04712 0.04767 0.04864 0.05011 0.05134 0.05280 0.05439 0.06081 0.06228 0.06309 0.07168 0.07197 0.07639 0.07714 0.07745 0.07751 0.07756 0.07759 0.07775 0.07818 0.08706 0.08745 0.08850 0.09029 0.09386 0.09548 0.14335 0.14758 0.14780 0.15221 0.15996 0.16002 0.16017 0.16146 0.22003 0.22086 0.22730 0.23724 0.24726 0.24966 0.25004 0.25185 0.25395 0.25524 0.25656 0.26158 0.26262 0.26267 0.26513 0.28437 0.28530 0.28836 0.28924 0.33133 0.33847 0.33877 0.33894 0.33955 0.34004 0.34021 0.34024 0.34025 0.34028 0.34049 0.34156 0.34170 0.34250 0.34310 0.34906 0.35221 0.35261 0.35265 0.35365 0.35403 0.39264 0.42522 0.43183 0.45493 0.46183 0.46605 0.48577 0.49158 0.51299 0.85035 RFO step: Lambda=-1.08884735D-08. 1 2 0.00041793 0.00000012 0.00000010 0.00000007 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 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 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.40923 2.81335 2.61431 1.93173 2.93790 2.94205 2.94540 2.93348 2.93392 2.93552 2.09341 2.93551 2.93511 2.93554 2.09324 2.93471 2.93439 2.93441 2.09333 2.09751 2.09841 2.08652 2.09450 2.09506 2.08678 2.09447 2.09538 2.09544 2.09467 2.09489 2.09332 2.85936 2.67953 2.68334 2.66519 2.06914 2.66964 2.07317 2.67482 2.07036 2.67228 2.07061 2.07067 2.19254 2.03192 2.05401 1.87231 1.93672 1.94011 1.90164 1.90247 1.90965 1.90831 1.91124 1.90267 1.91067 1.91519 1.91570 1.91257 1.91015 1.90189 1.91116 1.91482 1.91320 1.91120 1.90997 1.90263 1.91214 1.91406 1.91377 1.92055 1.91281 1.91523 1.91718 1.91662 1.88104 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0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00005 -0.00010 0.00016 -0.00005 0.00004 -0.00005 0.00001 0.00002 0.00005 -0.00007 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00009 0.00008 0.00005 0.00046 0.00045 0.00042 0.00012 0.00002 -0.00026 -0.00036 -0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00004 0.00005 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00004 0.00001 -0.00003 -0.00006 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00005 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 0.00059 0.00057 0.00069 0.00067 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 2.40923 2.81334 2.61429 1.93173 2.93793 2.94203 2.94540 2.93348 2.93392 2.93553 2.09342 2.93553 2.93511 2.93555 2.09325 2.93473 2.93440 2.93440 2.09334 2.09752 2.09843 2.08654 2.09450 2.09505 2.08680 2.09447 2.09538 2.09544 2.09467 2.09489 2.09332 2.85945 2.67954 2.68336 2.66520 2.06915 2.66963 2.07318 2.67481 2.07036 2.67228 2.07061 2.07067 2.19250 2.03192 2.05402 1.87230 1.93667 1.94013 1.90166 1.90249 1.90964 1.90830 1.91124 1.90265 1.91067 1.91520 1.91571 1.91258 1.91015 1.90184 1.91117 1.91483 1.91320 1.91121 1.90998 1.90259 1.91214 1.91407 1.91379 1.92054 1.91280 1.91523 1.91718 1.91661 1.88106 1.91376 1.90319 1.90505 1.93437 1.92608 1.88081 1.91466 1.90535 1.90166 1.92569 1.93572 1.88013 1.90991 1.91696 1.92238 1.92238 1.92077 1.87121 1.90980 1.92206 1.91611 1.92149 1.92347 1.87068 1.91135 1.92105 1.91891 1.92057 1.91759 1.87413 2.15095 2.11509 2.01706 2.05226 2.15059 2.07999 2.10257 2.06037 2.12021 2.10041 2.10470 2.07718 2.09652 2.09248 2.09418 2.09650 2.09183 2.09479 2.09010 2.09763 2.09538 -3.12975 -1.05435 1.07505 0.11929 2.19469 -1.95909 -0.03415 3.12164 2.99877 -0.12863 -3.14133 1.03186 -1.03050 1.04403 -1.06596 -3.12833 -1.03889 3.13430 1.07194 -3.09885 1.06348 -0.98703 -1.04121 3.12112 1.07061 1.03725 -1.08360 -3.13411 3.10123 0.98915 -1.05984 1.04102 -1.07106 -3.12005 -1.03692 3.13418 1.08519 -1.04891 1.05845 3.12427 1.04447 -3.13135 -1.06553 3.14057 -1.03525 1.03057 1.04414 -3.12673 -1.06961 -1.04960 1.06272 3.11984 3.13012 -1.04075 1.01637 -1.04320 1.07115 3.12692 1.04873 -3.12010 -1.06434 -3.13130 -1.01694 1.03882 1.04960 -3.13157 -1.04946 -1.04635 1.05566 3.13777 -3.13824 -1.03623 1.04588 -1.04812 3.12604 1.06660 1.04721 -1.06182 -3.12125 -3.13551 1.03865 -1.02079 1.05240 -3.11722 -1.05614 -1.04442 1.06915 3.13022 3.13731 -1.03231 1.02876 -1.05159 1.04817 3.13004 1.04460 -3.13882 -1.05695 3.13755 -1.04587 1.03600 1.04892 -1.06579 -3.12568 -1.04596 3.12253 1.06263 3.13591 1.02121 -1.03868 -1.05142 3.11791 1.05793 1.04421 -1.06965 -3.12963 -3.13748 1.03184 -1.02814 -0.42321 2.68952 2.70450 -0.46595 3.13902 0.00677 0.02507 -3.10717 -3.13108 -0.03558 -0.01878 3.07672 -0.01195 3.13294 3.11997 -0.01832 -0.00063 3.12892 -3.09685 0.03270 -0.00772 -3.13706 3.13057 0.00124 0.01397 -3.13986 -3.11557 0.01379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.002593 0.000418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.596135e-08 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 3 13 35 7 8 9 7 10 11 20 8 10 12 21 9 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 17 36 18 37 19 38 19 39 40 1.2749 1.4888 1.3834 1.0222 1.5547 1.5569 1.5586 1.5523 1.5526 1.5534 1.1078 1.5534 1.5532 1.5534 1.1077 1.553 1.5528 1.5528 1.1077 1.11 1.1104 1.1041 1.1084 1.1087 1.1043 1.1083 1.1088 1.1089 1.1085 1.1086 1.1077 1.5131 1.4179 1.42 1.4104 1.0949 1.4127 1.0971 1.4155 1.0956 1.4141 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 13 2 2 2 7 7 8 7 7 7 10 10 11 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 23 3 3 3 5 5 25 3 3 3 6 6 27 4 4 4 5 5 29 4 4 4 6 6 31 5 5 5 6 6 33 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 35 35 7 8 9 8 9 9 10 11 20 11 20 20 10 12 21 12 21 21 11 12 22 12 22 22 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 6 33 34 33 34 34 2 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 125.6235 116.4205 117.6859 107.2753 110.9657 111.16 108.956 109.0033 109.4149 109.3379 109.5057 109.0149 109.4736 109.7323 109.7613 109.5819 109.4434 108.9703 109.5014 109.7112 109.6181 109.5037 109.4335 109.0126 109.5575 109.6677 109.6509 110.0396 109.5958 109.7348 109.8465 109.814 107.7754 109.6516 109.0459 109.1518 110.8302 110.3554 107.7614 109.7031 109.1685 108.9581 110.3341 110.9072 107.7222 109.4304 109.8336 110.1442 110.1452 110.0516 107.2116 109.4234 110.1255 109.7851 110.0929 110.208 107.1814 109.5134 110.0673 109.9455 110.0404 109.87 107.379 123.2435 121.1856 115.5657 117.5916 123.2106 119.1776 120.4659 118.0535 121.4784 120.3434 120.5875 119.0174 120.1219 119.8913 119.9865 120.1196 119.8553 120.0216 119.7552 120.1847 120.0563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 13 13 13 35 35 35 3 3 35 35 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 10 10 10 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 10 10 10 20 20 20 10 10 10 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 10 10 10 21 21 21 11 11 11 12 12 12 22 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 1 1 2 2 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 3 3 13 13 13 13 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 9 7 8 9 1 14 1 14 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 3 23 24 3 23 24 3 23 24 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 6 33 34 6 33 34 6 33 34 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 5 33 34 5 33 34 5 33 34 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 -179.3267 -60.4143 61.5929 6.8084 125.7207 -112.272 -1.9635 178.8557 171.8315 -7.3493 -179.983 59.1231 -59.0404 59.8174 -61.0766 -179.24 -59.5241 179.5819 61.4185 -177.553 60.9308 -56.5546 -59.6574 178.8264 61.3409 59.4276 -62.0886 -179.574 177.6868 56.6722 -60.7255 59.6465 -61.3681 -178.7658 -59.4092 179.5761 62.1785 -60.0977 60.6457 179.0073 59.8447 -179.4119 -61.0503 179.9417 -59.315 59.0466 59.8241 -179.1476 -61.2844 -60.1381 60.8902 178.7535 179.3432 -59.6285 58.2347 -59.7713 61.3719 179.1577 60.0879 -178.7688 -60.983 -179.4109 -58.2677 59.5181 60.1383 -179.4237 -60.1302 -59.9495 60.4885 179.7821 -179.8072 -59.3692 59.9243 -60.0525 179.1083 61.112 59.9998 -60.8393 -178.8357 -179.6535 59.5074 -58.489 60.2975 -178.6034 -60.5137 -59.8395 61.2595 179.3492 179.757 -59.144 58.9457 -60.2523 60.0563 179.3364 59.8501 -179.8413 -60.5612 179.7675 -59.9239 59.3562 60.0985 -61.0645 -179.0873 -59.9281 178.9089 60.8861 179.6768 58.5138 -59.509 -60.2415 178.6432 60.6156 59.828 -61.2873 -179.315 -179.7666 59.1181 -58.9096 -24.2821 154.0656 154.917 -26.7353 179.8525 0.3903 1.4358 -178.0264 -179.3972 -2.0384 -1.0745 176.2843 -0.6841 179.5048 178.7594 -1.0517 -0.0379 179.2729 -177.4378 1.8729 -0.4431 -179.7412 179.3678 0.0697 0.8018 -179.8992 -178.5078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,10,11,12,7,8,9,4,5,6,14,13,3,2,1/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318685 0.000000 2.871057 1.446474 0.000000 5.334144 3.807509 2.531554 0.000000 4.289497 3.807536 2.531666 2.520587 0.000000 4.286335 3.804962 2.530571 2.521167 2.521202 0.000000 4.374729 2.454450 1.544872 1.538462 2.948735 2.949185 0.000000 3.020726 2.454384 1.544857 2.948555 1.538432 2.949034 2.510403 0.000000 3.016462 2.451051 1.544057 2.949744 2.949831 1.538388 2.511769 2.511677 0.000000 5.401464 4.279813 2.958639 1.538031 1.537964 2.947981 2.507575 2.507446 3.548534 0.000000 5.398867 4.277298 2.957360 1.538107 2.947277 1.538167 2.507572 3.547127 2.507780 2.507879 0.000000 4.375430 4.277186 2.957352 2.947360 1.538211 1.538108 3.547316 2.507432 2.507696 2.508006 2.507651 0.000000 1.228202 1.385147 2.481085 5.003539 4.464095 4.460839 3.777830 3.030635 3.026228 5.281953 5.279070 4.773457 0.000000 2.344811 2.432499 3.797798 6.239136 5.884527 5.869273 4.860492 4.397963 4.377897 6.603862 6.590224 6.257139 1.485641 0.000000 2.802838 3.645891 4.903638 7.393913 6.884393 6.666074 6.080536 5.452204 5.175049 7.749894 7.557579 7.062326 2.468438 1.379475 0.000000 3.536371 2.812990 4.242812 6.436421 6.389510 6.580373 4.944520 4.883522 5.130149 6.858090 7.035177 6.992362 2.467126 1.379549 2.415861 0.000000 4.180748 4.787685 6.138652 8.578247 8.189381 7.998590 7.185253 6.718130 6.485245 8.982291 8.809547 8.433146 3.747220 2.388962 1.394781 2.789620 0.000000 4.704107 4.188401 5.624897 7.768212 7.778055 7.927344 6.253334 6.265496 6.449495 8.225302 8.365748 8.374692 3.746363 2.388966 2.789476 1.394860 2.415724 0.000000 4.961499 5.004863 6.440654 8.742234 8.580225 8.554719 7.259186 7.064023 7.033351 9.191398 9.167625 9.013891 4.244297 2.758657 2.415920 2.416078 1.394782 1.394832 0.000000 6.339599 4.613336 3.483143 1.095649 3.473099 3.473621 2.169178 3.939916 3.941000 2.168990 2.169104 3.938523 5.897559 7.028944 8.232924 7.066249 9.348010 8.338921 9.395024 0.000000 4.796932 4.613787 3.483606 3.472783 1.095758 3.473956 3.940014 2.169695 3.941576 2.168328 3.938318 2.169624 5.104508 6.485659 7.440008 6.993529 8.732101 8.355041 9.136675 4.308820 0.000000 4.792831 4.610625 3.482568 3.473186 3.473953 1.095759 3.940594 3.941100 2.169674 3.938752 2.168407 2.169496 5.100284 6.462646 7.092710 7.290402 8.425060 8.592170 9.096361 4.309102 4.310513 0.000000 4.768760 2.707045 2.183373 2.172238 3.346145 3.953542 1.098082 2.767210 3.475515 2.758444 3.466483 4.296671 4.036451 4.940689 6.263407 4.759322 7.260969 6.011969 7.154064 2.492474 4.157648 4.986637 0.000000 4.768399 2.705884 2.183402 2.171428 3.953219 3.346982 1.098035 3.474746 2.769410 3.465923 2.758166 4.296957 4.035539 4.929630 6.098319 4.938583 7.112868 6.147664 7.134229 2.491022 4.986172 4.158770 1.756991 0.000000 2.375855 2.740095 2.206547 3.952625 2.148804 3.352720 3.487282 1.095056 2.792681 3.449876 4.299849 2.745693 2.780154 4.150114 5.006385 4.866213 6.312567 6.202043 6.822850 4.984766 2.456737 4.166931 3.779005 4.348089 0.000000 3.536353 2.705678 2.180977 3.341649 2.171423 3.951767 2.762572 1.098227 3.474068 2.754985 4.293222 3.466033 3.330304 4.475947 5.641704 4.694387 6.789067 6.025034 6.951953 4.152908 2.493536 4.985792 2.564802 3.765580 1.752183 0.000000 3.530694 2.701284 2.180530 3.343393 3.952670 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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 1.13241 0.85926 0.96588 0.84921 1.31734 1.06327 1.03738 0.42332 0.23342 0.37069 1.15912 0.83100 0.81337 0.78820 0.97055 1.00232 1.15494 0.14050 0.16914 0.47051 1.17433 0.81399 0.73018 0.47482 0.77077 0.89822 0.90265 -0.11326 -0.08988 -0.04610 1.17429 0.81413 0.72124 0.57580 0.85806 0.90283 0.86970 0.04116 0.10858 0.01994 1.17429 0.81411 0.71973 0.58309 0.86255 0.86208 0.90663 0.02714 0.02528 0.13106 1.17429 0.81412 0.71975 0.58190 0.86207 0.88480 0.88422 0.02585 0.08104 0.07800 1.17425 0.81410 0.71961 0.66852 0.88379 0.87712 0.92079 0.14274 0.16825 0.25435 1.17424 0.81411 0.71923 0.66147 0.88092 0.93987 0.86520 0.08501 0.27609 0.13344 1.17424 0.81412 0.71901 0.65989 0.88105 0.91395 0.89086 0.08691 0.21182 0.19128 1.17426 0.81417 0.72178 0.63584 0.90996 0.88835 0.87755 0.19815 0.12801 0.11284 1.17426 0.81417 0.72173 0.63600 0.91061 0.86914 0.89603 0.19946 0.06323 0.17614 1.17426 0.81418 0.72136 0.63730 0.91631 0.89613 0.86443 0.21031 0.17151 0.05641 1.17442 0.81394 0.79016 0.20670 0.92366 0.85355 0.75976 0.06824 0.08754 0.15134 1.17428 0.81374 0.75656 0.44128 0.92119 0.93448 0.79381 -0.06492 -0.23091 0.19402 1.17434 0.81396 0.75421 0.54127 0.92634 0.95555 0.75694 0.04220 0.19554 0.21315 1.17431 0.81397 0.75070 0.53810 0.93777 0.93133 0.78037 0.12245 0.10356 0.24045 1.17438 0.81410 0.75667 0.51034 0.93524 0.92902 0.76069 0.05684 0.05458 0.23995 1.17438 0.81409 0.75529 0.50912 0.92401 0.93867 0.76291 -0.01197 0.15411 0.23309 1.17439 0.81412 0.75808 0.50437 0.94403 0.91832 0.76028 0.15066 -0.01367 0.22592 0.52390 0.27121 0.52360 0.27136 0.52367 0.27164 0.51866 0.26606 0.51889 0.27026 0.51516 0.21155 0.51902 0.27771 0.51915 0.27955 0.51517 0.21240 0.51987 0.27702 0.52012 0.28297 0.52011 0.28320 0.51990 0.27722 0.52007 0.28086 0.51897 0.27250 0.49999 0.19330 0.51475 0.20962 0.52240 0.24603 0.52035 0.24341 0.52098 0.24634 0.52019 0.24407 -0.0299 3.1301 1.0958 3.3165 -100.5636 -110.7610 -115.5115 2.5678 2.0522 -2.6468 8.3818 -1.8156 -6.5661 2.5678 2.0522 -2.6468 101.9828 8.4652 -2.7687 25.1964 -3.2575 7.4973 -3.8726 -2.1808 3.6212 -8.2146 -6248.5314 -907.9497 -586.0706 2.6899 53.9557 11.0843 -12.9910 -3.5998 8.1268 -1211.5891 -1307.9238 -254.8719 -26.9251 1.5840 -2.7478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,10,11,12,7,8,9,4,5,6,14,13,3,2,1/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339453 0.000000 2.953237 1.488761 0.000000 5.459348 3.832560 2.545726 0.000000 4.475412 3.867685 2.542351 2.535199 0.000000 4.470881 3.870934 2.544259 2.535471 2.536899 0.000000 4.438766 2.451137 1.554671 1.552333 2.967733 2.970923 0.000000 3.156228 2.509760 1.556865 2.975890 1.553406 2.977787 2.532455 0.000000 3.150159 2.514160 1.558639 2.974576 2.976547 1.552981 2.534647 2.542914 0.000000 5.568096 4.329492 2.983581 1.552561 1.553193 2.973846 2.533048 2.538259 3.589058 0.000000 5.563773 4.331641 2.984653 1.553410 2.974438 1.552812 2.536369 3.590620 2.536378 2.536052 0.000000 4.597898 4.359695 2.978870 2.973713 1.553421 1.552824 3.580984 2.536278 2.535288 2.537012 2.537091 0.000000 1.274908 1.383431 2.555297 5.074590 4.606246 4.615996 3.795240 3.145703 3.160002 5.392012 5.399562 4.958256 0.000000 2.431603 2.451545 3.880871 6.281194 6.025293 6.044384 4.850352 4.516291 4.541849 6.687525 6.703858 6.461222 1.513110 0.000000 2.877336 3.692301 5.022662 7.496227 7.079705 6.907934 6.121052 5.605425 5.386637 7.893066 7.738541 7.332025 2.507491 1.417944 0.000000 3.693239 2.942848 4.406071 6.513399 6.570746 6.795636 4.990045 5.065768 5.354756 6.971751 7.183146 7.232212 2.580584 1.419964 2.447454 0.000000 4.274940 4.874204 6.286195 8.691616 8.399457 8.254802 7.246252 6.894560 6.717455 9.135355 9.001656 8.716270 3.816702 2.455115 1.410359 2.825561 0.000000 4.862539 4.336941 5.808162 7.863067 7.976585 8.164576 6.323376 6.464495 6.695540 8.354254 8.532952 8.634719 3.866734 2.457408 2.825072 1.412715 2.447444 0.000000 5.099591 5.136372 6.619645 8.855443 8.796892 8.813304 7.335619 7.265586 7.285622 9.342288 9.356796 9.298120 4.351540 2.839664 2.448728 2.449574 1.415453 1.414108 0.000000 6.454089 4.626363 3.503200 1.107784 3.500964 3.501369 2.181169 3.974917 3.973786 2.190663 2.191783 3.980336 5.946225 7.029990 8.296320 7.087733 9.415956 8.374250 9.453212 0.000000 4.991015 4.679463 3.501153 3.500603 1.107697 3.501198 3.968528 2.181465 3.976537 2.190880 3.978644 2.189879 5.254841 6.638389 7.646329 7.182322 8.953300 8.560966 9.363227 4.350114 0.000000 4.984191 4.683900 3.503439 3.500722 3.501631 1.107743 3.972316 3.977901 2.181677 3.978051 2.190019 2.189812 5.269441 6.667939 7.372011 7.532266 8.719496 8.859291 9.389432 4.350349 4.348956 0.000000 4.797488 2.683459 2.192370 2.193552 3.355384 3.979966 1.109955 2.773092 3.503383 2.776006 3.504755 4.326988 4.010381 4.867476 6.238134 4.734553 7.256166 6.015464 7.164659 2.513054 4.171472 5.025121 0.000000 4.796291 2.685102 2.194523 2.193490 3.979450 3.363986 1.110432 3.502750 2.780318 3.502205 2.782880 4.331448 4.018152 4.882542 6.099617 4.950379 7.136196 6.187333 7.175955 2.511044 5.023670 4.181626 1.793770 0.000000 2.486866 2.759324 2.182856 3.981854 2.202733 3.370803 3.490970 1.104141 2.782880 3.508653 4.337703 2.790777 2.880245 4.280731 5.163561 5.065497 6.495692 6.418414 7.038035 5.024339 2.525656 4.188236 3.774192 4.344402 0.000000 3.627123 2.728101 2.187354 3.361629 2.199847 3.983793 2.768505 1.108363 3.504576 2.784913 4.333628 3.507422 3.388621 4.523067 5.720631 4.805674 6.893655 6.155749 7.083506 4.175496 2.524215 5.028134 2.545804 3.779854 1.787244 0.000000 3.618140 2.734686 2.189346 3.359509 3.982533 2.199419 2.771583 3.504602 1.108657 4.331486 2.781964 3.506571 3.411107 4.566319 5.349074 5.313925 6.587736 6.563928 7.118242 4.173445 5.026846 2.524323 3.783306 2.554534 3.788073 4.346726 0.000000 2.477328 2.761572 2.183374 3.981334 3.371042 2.203437 3.492143 2.782818 1.104277 4.337573 3.507825 2.791660 2.893899 4.305720 4.920774 5.354905 6.303444 6.650925 7.056643 5.023822 4.188334 2.527090 4.343306 3.779978 2.565943 3.787548 1.787144 0.000000 6.511195 5.392753 3.993049 2.192384 2.196949 3.365570 3.500429 3.507110 4.336671 1.108343 2.780555 2.785975 6.429111 7.761804 8.936128 8.076459 10.202022 9.460251 10.439772 2.525285 2.529460 4.188342 3.786820 4.353839 4.365793 3.798259 5.054734 5.063379 0.000000 5.877943 4.490231 3.379672 2.196741 2.196108 3.985752 2.785483 2.788579 4.342445 1.108828 3.505817 3.505863 5.569713 6.727020 8.010811 6.819985 9.171337 8.153224 9.238090 2.521306 2.521724 5.032255 2.566805 3.796526 3.800027 2.575441 5.056981 5.062213 1.784720 0.000000 5.870537 4.493182 3.380764 2.197271 3.986011 2.196325 2.789939 4.343422 2.786709 3.505522 1.108857 3.506061 5.581766 6.754346 7.746687 7.186697 8.940547 8.464827 9.262681 2.522468 5.032579 2.521537 3.801924 2.575644 5.062079 5.058492 2.571918 3.798597 3.790610 4.361185 0.000000 6.508471 5.394889 3.994390 2.192586 3.367558 2.197501 3.502645 4.339243 3.506160 2.780860 1.108451 2.787749 6.436182 7.776524 8.799046 8.261842 10.081657 9.620301 10.453194 2.525099 4.190511 2.529493 4.354883 3.792175 5.064511 5.057689 3.795937 4.366467 2.564534 3.790738 1.784484 0.000000 5.690056 5.419195 3.991785 3.372128 2.196315 2.195444 4.334992 3.505195 3.504071 2.788452 2.788601 1.108566 6.064907 7.565440 8.437333 8.306860 9.823195 9.713674 10.400483 4.199413 2.524824 2.524228 5.055224 5.059725 3.801894 4.362946 4.361793 3.802804 2.577802 3.797904 3.798366 2.579788 0.000000 4.186586 4.531050 3.364003 3.980745 2.194128 2.192632 4.325506 2.779034 2.777752 3.504035 3.503304 1.107735 4.818474 6.326405 7.026184 7.262196 8.432381 8.631795 9.152115 5.029980 2.521270 2.519864 5.045377 5.049948 2.575695 3.795342 3.794199 2.576216 3.797219 4.358043 4.357156 3.798328 1.785940 0.000000 3.225952 1.022227 2.148411 4.010381 4.549751 4.493110 2.475564 3.280083 3.200114 4.711217 4.655766 5.125232 2.067112 2.557070 3.885991 2.576905 4.860249 3.897423 4.867472 4.598496 5.394881 5.312589 2.492902 2.414247 3.697302 3.288735 3.150695 3.624109 5.781866 4.748000 4.652265 5.736325 6.131507 5.426301 0.000000 2.539570 3.966747 5.095440 7.612039 6.981783 6.661658 6.364145 5.597883 5.192638 7.951787 7.671509 7.042547 2.660246 2.160969 1.094941 3.428817 2.191064 3.919547 3.450534 8.499627 7.517147 7.001486 6.629662 6.392891 4.998005 5.884464 5.210699 4.533112 8.938446 8.190411 7.716587 8.688080 8.127397 6.598406 4.382179 0.000000 4.027899 2.692837 4.014208 5.846457 6.081755 6.506933 4.329040 4.642727 5.188079 6.290486 6.701467 6.905140 2.825596 2.192090 3.447362 1.097074 3.921721 2.168622 3.436192 6.322247 6.696769 7.349684 3.892027 4.346567 4.856456 4.231648 5.202550 5.382746 7.394542 6.026667 6.744906 7.751043 7.933185 7.080741 2.125321 4.339209 0.000000 4.934800 5.822622 7.183216 9.626902 9.243231 8.996902 8.216272 7.764716 7.469497 10.062086 9.835440 9.456480 4.681928 3.445968 2.174743 3.921140 1.095585 3.440755 2.180351 10.385320 9.772615 9.370177 8.286620 8.091514 7.271539 7.827324 7.319583 6.950333 11.109534 10.147372 9.757239 10.902987 10.555880 9.082715 5.874019 2.528213 5.017190 0.000000 5.819661 5.011996 6.429285 8.266686 8.549934 8.851133 6.729609 7.074634 7.436485 8.772839 9.065630 9.321993 4.753630 3.448490 3.920644 2.176586 3.441238 1.095719 2.179628 8.658793 9.123226 9.602691 6.279197 6.562871 7.145220 6.641615 7.285594 7.504683 9.874093 8.461969 8.976317 10.137950 10.373686 9.408234 4.421361 5.014955 2.490551 4.347415 0.000000 6.170375 6.209150 7.695884 9.887425 9.876770 9.892260 8.354919 8.342753 8.361268 10.392773 10.406531 10.393177 5.447168 3.935416 3.442001 3.442267 2.182618 2.180029 1.095753 10.444163 10.431237 10.456134 8.142850 8.152913 8.117412 8.121464 8.153580 8.134346 11.493809 10.252965 10.276300 11.506630 11.495021 10.244610 5.883859 4.360316 4.338233 2.513956 2.511168 0.000000 1.0879898 0.1844835 0.1753496 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= 227 227 228 228 228 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10942 LenP2D= 35785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.00D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.927377939714 -788.920516597740 0.006861341974 -789.214797811342 -0.294281213603 -789.150973981672 0.063823829671 -789.334254594479 -0.183280612807 -789.344967036743 -0.010712442265 -789.345489329642 -0.000522292898 -789.345574170758 -0.000084841116 -789.345583417957 -0.000009247199 -789.345512777333 0.000070640624 -789.345513130985 -0.000000353652 -789.345513367766 -0.000000236781 -789.345513498444 -0.000000130678 -789.345513550393 -0.000000051949 -789.345513551117 -0.000000000724 -789.345513551309 -0.000000000192 -789.345513551333 -0.000000000024 -789.345513551 17 7.863874106502e+02 -4.756160947267e+03 1.720551575710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17484286e-02 1.23146650e+00 4.31123448e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023659816 -0.058336528 -0.015526368 0.010050466 -0.000410558 -0.001095312 -0.015302790 -0.009782177 -0.003633489 0.001007981 -0.003919893 -0.001057644 -0.000694076 0.003527063 0.004462344 -0.000942376 0.004967639 -0.002348141 0.003271385 0.001957473 0.000252973 -0.005386619 -0.002266827 -0.009703918 -0.006441626 -0.007185518 0.007748148 -0.002830598 0.001271730 -0.001960119 -0.002689680 -0.000208062 0.002776881 -0.001484559 -0.003361232 -0.000867663 0.015955916 0.043349636 0.014334210 -0.034358435 0.003106589 0.000249060 0.017003561 -0.017993169 0.005113768 0.015923898 0.023500325 -0.002823056 0.007462528 -0.009183992 0.002432322 0.004541505 0.013010438 -0.002136283 0.013151327 0.004051678 0.001179642 -0.002534297 0.006821152 0.001885403 -0.001173936 -0.002121254 -0.006929771 -0.001116984 -0.005332705 0.004951035 0.002324399 0.004342058 -0.006640532 0.002472318 0.000601552 0.008165911 0.006323205 -0.004213015 0.003751540 0.002199171 0.006955027 -0.002752075 0.002281918 0.004569262 0.005964434 0.006166871 -0.001764645 -0.005577555 -0.007617740 -0.000515430 0.000193065 0.001812648 0.005520838 -0.005307201 0.001975984 0.002059106 0.007316205 -0.007722099 -0.000480845 -0.000208640 -0.007712149 -0.001218288 -0.000184545 0.003508404 -0.006087611 -0.001669817 0.004854024 0.002664881 0.002356733 -0.007014531 -0.003565841 -0.001228596 -0.006844020 0.002216646 -0.002292698 0.004430218 -0.004452036 0.001509521 0.002354395 0.006173808 -0.001102111 0.006454208 0.001732723 0.000402338 0.058336528 0.009915821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.361488361836 -789.361502093376 -0.000013731540 -789.361502096485 -0.000000003109 -789.361502126661 -0.000000030176 -789.361502151200 -0.000000024539 -789.361502153125 -0.000000001925 -789.361502153362 -0.000000000237 -789.361502153315 0.000000000048 -789.361502153 8 7.851835086281e+02 -4.706278695795e+03 1.696304358285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.722211 -14.019337 -9.993664 -9.942864 -9.920782 -9.917634 -9.914800 -9.914387 -9.911674 -9.908215 -9.900809 -9.896696 -9.893909 -9.893730 -9.885561 -9.885551 -9.881131 -9.879548 -9.879279 -0.934293 -0.841744 -0.784844 -0.777084 -0.701776 -0.692635 -0.688580 -0.681194 -0.676009 -0.601275 -0.595232 -0.580208 -0.552886 -0.536208 -0.526525 -0.520054 -0.499314 -0.484900 -0.463428 -0.436966 -0.424134 -0.406702 -0.399850 -0.398792 -0.395268 -0.391259 -0.379904 -0.375501 -0.361739 -0.357440 -0.355593 -0.348200 -0.344000 -0.340582 -0.336205 -0.320517 -0.314545 -0.304477 -0.289432 -0.287229 -0.282670 -0.281625 -0.277192 -0.259181 -0.243820 -0.240478 -0.233633 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0.934628 0.943615 0.953990 0.958820 0.981241 0.986167 1.010037 1.038638 1.044635 1.052181 1.056166 1.067998 1.083148 1.116854 1.134781 1.143489 1.156341 1.164700 1.179956 1.200550 1.206745 1.223069 1.234954 1.242809 1.245937 1.264020 1.285069 1.304369 1.326520 1.381969 1.385804 1.445646 1.477705 1.488017 1.503316 1.603036 1.732953 22.294462 22.470946 22.504046 22.549785 22.593860 22.597335 22.601632 22.605525 22.666430 22.672216 22.675946 22.682998 22.684984 22.693205 22.699831 22.710859 22.771112 31.572113 41.590727 29.117456 22.044262 15.956849 15.960618 15.953546 15.954796 15.955814 15.956271 15.955832 15.954485 15.958967 15.956294 15.958898 15.958908 15.957034 15.957853 15.957417 15.956275 15.956335 2.429805 2.007047 1.442149 1.415291 1.549488 1.392760 1.388457 1.615330 1.616181 1.416228 1.424324 1.620757 1.461993 1.484720 1.381161 1.301889 1.543317 1.119919 0.973118 1.379980 1.471284 1.383820 1.015335 1.037446 1.012176 1.307612 1.195865 1.196407 1.390432 1.277818 1.112143 1.192746 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2.541875 1.778830 1.682054 2.053038 2.323543 2.008900 1.986250 2.233375 2.556580 2.817960 2.625421 2.833491 2.911227 2.919197 2.887019 3.042606 3.109231 2.972746 2.961588 2.872994 2.891680 3.094678 3.098313 3.129085 3.148592 2.980070 3.023181 2.744414 2.797942 2.631992 2.771234 2.823053 2.688465 2.765364 2.802845 2.977441 2.736189 2.757597 2.739977 2.693483 2.880348 2.754541 2.820011 2.842045 2.885550 3.206958 2.917936 2.982195 3.067765 4.036275 5.218170 57.410537 57.424607 57.410258 57.406127 57.405106 57.414355 57.417691 57.417743 57.388615 57.386792 57.372668 57.400809 57.393993 57.384715 57.388276 57.387806 57.381198 80.071172 105.843748 7.851835086281D+02 PT2929.600S Wed May 3 06:46:37 2017 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.252188 -0.499642 0.484277 -0.085738 -0.105972 -0.106047 -0.623524 -0.549576 -0.543134 -0.460898 -0.460766 -0.462199 0.170677 0.266462 -0.373507 -0.393015 -0.231803 -0.253699 -0.236508 0.204884 0.205040 0.204693 0.215278 0.210849 0.273292 0.203268 0.201307 0.272433 0.203105 0.196910 0.196685 0.202886 0.199073 0.208530 0.306716 0.275625 0.231570 0.236236 0.232685 0.235735 0.00000 -9.91763 -9.91480 -9.91439 -9.91167 -9.90822 -9.90081 -9.89670 -9.89391 -9.89373 -9.88556 -9.88555 -9.88113 -9.87955 -9.87928 -0.93429 -0.84174 -0.78484 -0.77708 -0.70178 -0.69263 -0.68858 -0.68119 -0.67601 -0.60127 -0.59523 -0.58021 -0.55289 -0.53621 -0.52653 -0.52005 -0.49931 -0.48490 -0.46343 -0.43697 -0.42413 -0.40670 -0.39985 -0.39879 -0.39527 -0.39126 -0.37990 -0.37550 -0.36174 -0.35744 -0.35559 -0.34820 -0.34400 -0.34058 -0.33620 -0.32052 -0.31454 -0.30448 -0.28943 -0.28723 -0.28267 -0.28162 -0.27719 -0.25918 -0.24382 -0.24048 -0.23363 -0.22927 -0.20687 -0.19117 -0.06698 -0.04434 0.01190 0.05797 0.06949 0.09714 0.10192 0.10451 0.10898 0.11493 0.11579 0.11918 0.12655 0.12931 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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-0.000010174 0.000024600 0.000013172 -0.000010977 0.000002935 -0.000018981 -0.000002613 0.000014996 0.000020896 0.000002305 0.000021085 -0.000013517 0.000002721 -0.000016066 0.000003960 -0.000001020 0.000017020 0.000010210 0.000001257 -0.000011334 0.000011819 -0.000004066 0.000005930 -0.000009370 -0.000026598 -0.000058592 -0.000008597 0.000001143 0.000025366 -0.000009879 0.000004290 -0.000002262 -0.000026447 0.000036102 -0.000002998 0.000010156 0.000006756 -0.000003256 -0.000017855 -0.000009710 -0.000013448 0.000009770 0.000001340 -0.000017251 -0.000003612 0.000004664 0.000002209 0.000030635 -0.000001634 0.000029765 -0.000007544 0.000003960 -0.000017574 -0.000011127 0.000002832 0.000003924 0.000021419 0.000005129 -0.000016824 0.000023746 0.000000487 0.000011503 -0.000009334 -0.000003260 0.000023756 0.000010133 0.000000401 -0.000019240 -0.000009229 0.000002990 -0.000011087 -0.000025190 -0.000000281 0.000014526 0.000017114 0.000000362 0.000023544 0.000024122 0.000005385 -0.000021666 0.000009975 0.000002865 -0.000010659 0.000006590 -0.000003619 0.000011940 -0.000009673 -0.000003510 0.000011521 -0.000022007 0.000006818 -0.000012630 0.000017377 -0.000007007 -0.000011917 -0.000030788 0.000000686 0.000007369 0.000012799 -0.000005535 -0.000017201 -0.000026854 -0.000001365 -0.000002057 0.000017442 0.000000894 -0.000010372 -0.000004700 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,10,11,12,7,8,9,4,5,6,14,13,3,2,1/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000029392 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,11,12,7,8,9,4,5,6,14,13,3,2,1/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5562.inp" -scrdir="/scratch/" chk=000029392-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029392 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000027 0.056373 0.013214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.482034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.4292980728 232 540 232 69 69 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 40 40 40 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,10,11,12,7,8,9,4,5,6,14,13,3,2,1/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339454 0.000000 2.953238 1.488761 0.000000 5.459349 3.832560 2.545725 0.000000 4.475413 3.867685 2.542350 2.535199 0.000000 4.470880 3.870934 2.544259 2.535472 2.536898 0.000000 4.438766 2.451136 1.554671 1.552333 2.967733 2.970923 0.000000 3.156229 2.509760 1.556865 2.975891 1.553406 2.977787 2.532455 0.000000 3.150160 2.514160 1.558639 2.974576 2.976547 1.552980 2.534647 2.542914 0.000000 5.568096 4.329492 2.983580 1.552561 1.553193 2.973846 2.533048 2.538259 3.589057 0.000000 5.563773 4.331640 2.984652 1.553410 2.974438 1.552813 2.536368 3.590620 2.536377 2.536051 0.000000 4.597899 4.359695 2.978870 2.973712 1.553421 1.552824 3.580984 2.536279 2.535288 2.537011 2.537091 0.000000 1.274909 1.383431 2.555298 5.074591 4.606246 4.615996 3.795240 3.145703 3.160003 5.392012 5.399561 4.958256 0.000000 2.431602 2.451545 3.880871 6.281194 6.025293 6.044383 4.850351 4.516291 4.541849 6.687524 6.703858 6.461222 1.513109 0.000000 2.877336 3.692302 5.022663 7.496227 7.079705 6.907934 6.121052 5.605425 5.386638 7.893066 7.738542 7.332026 2.507491 1.417944 0.000000 3.693239 2.942849 4.406072 6.513399 6.570747 6.795636 4.990046 5.065769 5.354757 6.971751 7.183146 7.232213 2.580584 1.419965 2.447454 0.000000 4.274940 4.874204 6.286196 8.691616 8.399457 8.254802 7.246252 6.894561 6.717456 9.135356 9.001656 8.716270 3.816702 2.455115 1.410359 2.825561 0.000000 4.862539 4.336942 5.808162 7.863068 7.976585 8.164576 6.323376 6.464496 6.695540 8.354255 8.532952 8.634720 3.866734 2.457409 2.825072 1.412715 2.447445 0.000000 5.099590 5.136373 6.619645 8.855444 8.796892 8.813304 7.335620 7.265586 7.285622 9.342288 9.356796 9.298120 4.351540 2.839665 2.448728 2.449574 1.415453 1.414108 0.000000 6.454090 4.626363 3.503199 1.107784 3.500964 3.501369 2.181169 3.974917 3.973786 2.190663 2.191782 3.980336 5.946225 7.029990 8.296321 7.087733 9.415956 8.374250 9.453212 0.000000 4.991015 4.679463 3.501152 3.500603 1.107697 3.501198 3.968528 2.181465 3.976536 2.190880 3.978643 2.189878 5.254841 6.638389 7.646329 7.182323 8.953300 8.560966 9.363227 4.350113 0.000000 4.984192 4.683901 3.503440 3.500722 3.501632 1.107744 3.972317 3.977902 2.181677 3.978051 2.190020 2.189813 5.269441 6.667939 7.372012 7.532267 8.719497 8.859292 9.389432 4.350350 4.348956 0.000000 4.797488 2.683459 2.192369 2.193553 3.355385 3.979967 1.109955 2.773093 3.503383 2.776007 3.504755 4.326989 4.010381 4.867476 6.238134 4.734553 7.256166 6.015464 7.164659 2.513054 4.171472 5.025122 0.000000 4.796291 2.685102 2.194523 2.193490 3.979450 3.363986 1.110433 3.502750 2.780317 3.502206 2.782880 4.331448 4.018152 4.882541 6.099617 4.950379 7.136196 6.187333 7.175955 2.511045 5.023670 4.181626 1.793770 0.000000 2.486866 2.759324 2.182857 3.981855 2.202733 3.370802 3.490970 1.104141 2.782880 3.508653 4.337703 2.790778 2.880246 4.280731 5.163562 5.065497 6.495693 6.418415 7.038035 5.024339 2.525656 4.188236 3.774193 4.344402 0.000000 3.627123 2.728101 2.187354 3.361630 2.199847 3.983793 2.768505 1.108363 3.504576 2.784913 4.333628 3.507423 3.388622 4.523067 5.720632 4.805674 6.893655 6.155749 7.083507 4.175496 2.524215 5.028135 2.545804 3.779855 1.787244 0.000000 3.618141 2.734686 2.189347 3.359509 3.982533 2.199420 2.771583 3.504603 1.108657 4.331486 2.781964 3.506572 3.411107 4.566318 5.349074 5.313925 6.587736 6.563928 7.118242 4.173446 5.026846 2.524325 3.783307 2.554533 3.788074 4.346727 0.000000 2.477328 2.761572 2.183374 3.981334 3.371042 2.203436 3.492143 2.782817 1.104277 4.337572 3.507825 2.791660 2.893900 4.305720 4.920775 5.354905 6.303444 6.650925 7.056643 5.023822 4.188333 2.527090 4.343305 3.779977 2.565943 3.787548 1.787144 0.000000 6.511196 5.392753 3.993049 2.192385 2.196950 3.365571 3.500429 3.507110 4.336671 1.108344 2.780555 2.785976 6.429112 7.761805 8.936129 8.076460 10.202023 9.460252 10.439773 2.525285 2.529461 4.188343 3.786821 4.353839 4.365794 3.798259 5.054734 5.063378 0.000000 5.877943 4.490230 3.379670 2.196741 2.196108 3.985751 2.785482 2.788578 4.342444 1.108828 3.505817 3.505863 5.569713 6.727019 8.010811 6.819984 9.171337 8.153224 9.238090 2.521306 2.521724 5.032255 2.566805 3.796526 3.800027 2.575441 5.056981 5.062211 1.784720 0.000000 5.870537 4.493182 3.380764 2.197272 3.986011 2.196326 2.789939 4.343422 2.786708 3.505523 1.108857 3.506061 5.581766 6.754345 7.746688 7.186697 8.940547 8.464828 9.262681 2.522469 5.032579 2.521537 3.801925 2.575644 5.062079 5.058492 2.571918 3.798596 3.790610 4.361185 0.000000 6.508471 5.394889 3.994389 2.192586 3.367558 2.197501 3.502645 4.339243 3.506159 2.780859 1.108451 2.787748 6.436182 7.776524 8.799046 8.261842 10.081657 9.620301 10.453194 2.525100 4.190510 2.529493 4.354883 3.792175 5.064511 5.057689 3.795937 4.366466 2.564533 3.790737 1.784484 0.000000 5.690056 5.419195 3.991784 3.372129 2.196316 2.195444 4.334992 3.505195 3.504071 2.788452 2.788601 1.108566 6.064907 7.565439 8.437334 8.306860 9.823195 9.713674 10.400483 4.199413 2.524824 2.524227 5.055224 5.059725 3.801894 4.362947 4.361794 3.802803 2.577803 3.797904 3.798366 2.579788 0.000000 4.186587 4.531050 3.364003 3.980745 2.194128 2.192631 4.325506 2.779034 2.777752 3.504035 3.503304 1.107735 4.818474 6.326404 7.026184 7.262196 8.432381 8.631795 9.152115 5.029980 2.521269 2.519864 5.045377 5.049948 2.575695 3.795342 3.794199 2.576216 3.797219 4.358043 4.357156 3.798327 1.785940 0.000000 3.225952 1.022227 2.148411 4.010382 4.549751 4.493110 2.475564 3.280082 3.200114 4.711216 4.655765 5.125232 2.067112 2.557069 3.885992 2.576906 4.860250 3.897423 4.867472 4.598495 5.394881 5.312589 2.492901 2.414247 3.697302 3.288735 3.150695 3.624109 5.781866 4.747999 4.652265 5.736324 6.131507 5.426301 0.000000 2.539570 3.966748 5.095441 7.612040 6.981784 6.661658 6.364145 5.597883 5.192638 7.951787 7.671508 7.042547 2.660246 2.160970 1.094941 3.428818 2.191064 3.919548 3.450535 8.499627 7.517147 7.001486 6.629662 6.392891 4.998005 5.884464 5.210698 4.533112 8.938447 8.190411 7.716587 8.688080 8.127397 6.598406 4.382179 0.000000 4.027899 2.692838 4.014209 5.846457 6.081755 6.506933 4.329040 4.642727 5.188080 6.290486 6.701467 6.905140 2.825597 2.192090 3.447363 1.097074 3.921722 2.168622 3.436192 6.322247 6.696770 7.349685 3.892027 4.346567 4.856457 4.231649 5.202550 5.382747 7.394542 6.026667 6.744907 7.751043 7.933185 7.080741 2.125321 4.339210 0.000000 4.934799 5.822622 7.183217 9.626902 9.243231 8.996901 8.216271 7.764716 7.469497 10.062085 9.835439 9.456480 4.681927 3.445968 2.174743 3.921140 1.095584 3.440754 2.180351 10.385320 9.772615 9.370177 8.286620 8.091513 7.271539 7.827324 7.319582 6.950333 11.109534 10.147372 9.757238 10.902986 10.555879 9.082714 5.874019 2.528213 5.017190 0.000000 5.819661 5.011996 6.429284 8.266686 8.549933 8.851132 6.729609 7.074634 7.436485 8.772839 9.065630 9.321993 4.753630 3.448490 3.920643 2.176585 3.441238 1.095719 2.179628 8.658793 9.123225 9.602692 6.279196 6.562870 7.145220 6.641615 7.285594 7.504683 9.874093 8.461968 8.976317 10.137950 10.373686 9.408234 4.421361 5.014955 2.490550 4.347415 0.000000 6.170375 6.209151 7.695885 9.887425 9.876771 9.892260 8.354920 8.342754 8.361269 10.392773 10.406530 10.393177 5.447168 3.935417 3.442000 3.442267 2.182618 2.180029 1.095753 10.444163 10.431237 10.456134 8.142850 8.152913 8.117412 8.121465 8.153579 8.134346 11.493809 10.252966 10.276300 11.506630 11.495022 10.244610 5.883859 4.360316 4.338233 2.513956 2.511169 0.000000 C17H21NO 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 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,15,16,10,11,12,7,8,9,4,5,6,14,13,3,2,1/E:(2,3)(4,5)(6,7,8)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,19.1/rA:40O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0879898 0.1844835 0.1753496 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= 12246 NPrTT= 61887 LenC2= 10942 LenP2D= 35785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.00D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.964836904940 -788.895120055050 0.069716849890 -789.199585805585 -0.304465750535 -789.165075284224 0.034510521361 -789.327563773757 -0.162488489533 -789.360832933237 -0.033269159479 -789.361337862845 -0.000504929608 -789.361610218499 -0.000272355654 -789.361635731686 -0.000025513187 -789.361637814485 -0.000002082799 -789.361545407178 0.000092407307 -789.361545944219 -0.000000537041 -789.361545853439 0.000000090780 -789.361545997071 -0.000000143631 -789.361546013748 -0.000000016677 -789.361546014373 -0.000000000625 -789.361546014451 -0.000000000078 -789.361546014452 -0.000000000002 -789.361546014 18 7.851832594902e+02 -4.706278421221e+03 1.696304317644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606193. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.28D+02 1.04D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.14D+02 2.53D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.51D-01 8.61D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 8.08D-05 8.57D-04. 72 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.33D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.19D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.07D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 558 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.912 -2.556 172.539 4.652 3.398 125.700 373.774 -4.739 360.058 12.197 3.051 210.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3527.200S Wed May 3 07:01:25 2017 -18.72221 -14.01933 -9.99366 -9.94286 -9.92078 -9.91764 -9.91480 -9.91439 -9.91167 -9.90822 -9.90081 -9.89670 -9.89391 -9.89373 -9.88556 -9.88555 -9.88113 -9.87955 -9.87928 -0.93429 -0.84174 -0.78485 -0.77709 -0.70178 -0.69263 -0.68858 -0.68119 -0.67601 -0.60127 -0.59523 -0.58021 -0.55289 -0.53621 -0.52652 -0.52005 -0.49931 -0.48490 -0.46344 -0.43697 -0.42413 -0.40670 -0.39985 -0.39879 -0.39527 -0.39126 -0.37990 -0.37550 -0.36174 -0.35744 -0.35559 -0.34820 -0.34400 -0.34058 -0.33620 -0.32052 -0.31455 -0.30448 -0.28943 -0.28723 -0.28267 -0.28162 -0.27719 -0.25918 -0.24382 -0.24048 -0.23363 -0.22928 -0.20687 -0.19117 -0.06698 -0.04434 0.01190 0.05798 0.06948 0.09714 0.10192 0.10451 0.10898 0.11493 0.11579 0.11917 0.12655 0.12930 0.13424 0.13949 0.14222 0.14464 0.15458 0.15812 0.16029 0.16462 0.16641 0.17600 0.19453 0.19541 0.19952 0.19977 0.20125 0.20711 0.20844 0.21467 0.21688 0.22808 0.22891 0.23494 0.23746 0.24017 0.25992 0.26215 0.27206 0.27477 0.27701 0.27961 0.28694 0.29092 0.30186 0.30491 0.30648 0.31212 0.33348 0.33573 0.34141 0.34463 0.35511 0.36377 0.36818 0.37083 0.37868 0.38914 0.39357 0.39974 0.40076 0.40798 0.40882 0.41696 0.41992 0.43880 0.45149 0.45507 0.45946 0.46396 0.46784 0.47541 0.49113 0.49457 0.49633 0.50959 0.51120 0.51881 0.52172 0.53666 0.54148 0.54604 0.56145 0.57783 0.59252 0.61629 0.62232 0.65413 0.66709 0.67698 0.68380 0.70473 0.71751 0.72277 0.73744 0.74742 0.79369 0.81026 0.82308 0.82670 0.83744 0.87641 0.88695 0.90586 0.91580 0.93463 0.94362 0.95398 0.95882 0.98124 0.98616 1.01003 1.03864 1.04463 1.05218 1.05616 1.06800 1.08315 1.11685 1.13478 1.14349 1.15634 1.16470 1.17995 1.20055 1.20674 1.22307 1.23495 1.24281 1.24593 1.26402 1.28505 1.30437 1.32652 1.38197 1.38581 1.44565 1.47770 1.48802 1.50332 1.60304 1.73296 22.29446 22.47094 22.50405 22.54978 22.59386 22.59733 22.60163 22.60552 22.66643 22.67221 22.67594 22.68300 22.68498 22.69320 22.69983 22.71086 22.77111 31.57212 41.59072 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 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.286270 -0.491668 0.460728 -0.086071 -0.092997 -0.092319 -0.595228 -0.525614 -0.518540 -0.450592 -0.450601 -0.451183 0.155441 0.250184 -0.354833 -0.373197 -0.224221 -0.237630 -0.228930 0.197937 0.198670 0.198387 0.208576 0.204082 0.263497 0.196831 0.193609 0.263931 0.197797 0.192635 0.192401 0.197496 0.193256 0.202569 0.306307 0.272503 0.223473 0.230900 0.227699 0.230985 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 N C C C C C C C C C C C C C C C C C -0.286270 -0.185361 0.460728 0.111866 0.105673 0.106067 -0.182570 -0.065286 -0.061000 -0.060160 -0.060704 -0.055358 0.155441 0.250184 -0.082330 -0.149724 0.006680 -0.009930 0.002054 0.00000 1.13267220e-01 1.33297000e+00 -4.38250885e-01 2.45912313e+02 -2.55580553e+00 1.72539455e+02 4.65203659e+00 3.39822703e+00 1.25699912e+02 -13.5445 -0.0010 -0.0009 -0.0009 6.5286 22.5632 39.1360 45.9868 63.1421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1658 41.0618 62.9114 96.1550 145.9352 174.3500 224.8255 271.0691 288.4342 301.5919 350.1003 382.3239 391.3767 395.0911 402.6917 411.2983 427.7835 434.6122 447.5022 484.4927 517.7842 587.1155 615.1367 638.5464 640.4028 670.0896 690.2899 704.5121 717.9348 769.9742 792.3405 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