Gaussian 09 GINC-KIMIK2035 CBGUSER 000029251 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:15,17,13,11,9,7,5,3,2,4,6,8,10,12,14,16,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29258.inp" -scrdir="/scratch/" chk=000029251.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029251 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 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 1 1 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 1.0078250 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 16 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 17 47 48 49 1.2304 1.5318 1.5314 1.0969 1.0971 1.5321 1.0967 1.097 1.5339 1.0967 1.0969 1.5301 1.0967 1.0966 1.5341 1.0972 1.0975 1.5327 1.0971 1.097 1.5315 1.0967 1.0969 1.5316 1.0969 1.0969 1.534 1.0968 1.097 1.5307 1.0968 1.097 1.5295 1.0974 1.0976 1.521 1.0965 1.0965 1.5197 1.0957 1.0957 1.0946 1.0945 1.0945 1.5062 1.0926 1.0934 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 1 1 14 16 16 16 47 47 48 2 2 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 14 17 17 47 48 49 48 49 49 113.2132 109.3068 109.0573 109.3165 108.9461 106.7991 112.5704 109.3694 109.0331 109.578 109.1923 106.9366 113.3344 109.4549 109.0387 109.1591 108.8452 106.7992 111.3982 109.6235 109.501 109.3422 109.7182 107.1615 115.3855 108.8025 108.5504 108.9066 108.4091 106.4207 113.1982 109.3254 109.2432 109.0062 109.0599 106.808 113.3016 109.0137 109.0155 109.4125 109.0787 106.8135 113.2704 109.1645 109.0781 109.212 109.105 106.8073 113.3691 109.4177 108.9628 109.0072 109.0732 106.8012 113.1817 109.2225 109.1122 109.2041 109.1262 106.7946 114.2609 109.1356 108.7743 109.2768 108.9132 106.1677 113.4315 109.3367 109.3517 108.8958 108.7613 106.8526 113.5022 109.6937 109.4384 107.6476 107.9904 108.4328 110.8864 110.3456 110.8652 108.1756 108.2977 108.1733 122.6257 120.9576 116.3781 109.5655 109.7436 109.5714 109.0617 110.2049 108.6768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 1 1 1 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 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 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 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 1 17 1 17 1 17 47 48 49 47 48 49 176.4772 -61.4647 55.146 -61.408 60.6501 177.2608 55.0163 177.0744 -66.3148 -177.7607 60.136 -56.3611 60.1299 -61.9734 -178.4705 -56.2374 -178.3406 65.1623 -176.7508 -55.594 61.7022 61.3091 -177.534 -60.2379 -55.5104 65.6465 -177.0574 175.7495 -61.5368 53.8828 -61.9825 60.7311 176.1507 54.2413 176.955 -67.6254 -179.1786 -57.4587 59.0918 59.5005 -178.7796 -62.2291 -57.758 63.9619 -179.4876 -177.5536 60.3608 -55.8942 59.7882 -62.2974 -178.5524 -55.611 -177.6966 66.0484 -178.8759 59.2076 -57.1587 59.2252 -62.6913 -179.0576 -57.0436 -178.9601 64.6736 179.5732 57.6688 -58.767 -58.5638 179.5317 63.096 57.9492 -63.9553 179.609 179.4446 -58.6672 57.7354 -58.6655 63.2228 179.6254 57.7425 179.6307 -63.9667 176.1459 -61.1927 54.227 -61.7208 60.9406 176.3602 54.5479 177.2093 -67.3711 -178.8677 59.3875 -57.2846 59.2338 -62.5111 -179.1831 -57.1664 -178.9112 64.4167 -177.5 -57.0509 61.7948 59.9155 -179.6355 -60.7897 -55.6573 64.7918 -176.3625 60.2027 -179.957 -60.1332 -177.8065 -57.9663 61.8575 -61.7099 58.1304 177.9542 1.2652 -176.4943 -120.3335 61.9069 122.7832 -54.9763 -113.9625 5.7605 125.0151 63.8372 -176.4399 -57.1852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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= 13861 NPrTT= 67614 LenC2= 9573 LenP2D= 29562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00131 0.00188 0.00296 0.00316 0.00325 0.00334 0.00345 0.00348 0.00349 0.00353 0.00359 0.00379 0.00455 0.00484 0.02719 0.03423 0.03426 0.03434 0.03436 0.03440 0.03441 0.03444 0.03451 0.03464 0.03535 0.03564 0.03728 0.04046 0.04714 0.04720 0.04787 0.04788 0.04795 0.04796 0.04798 0.04800 0.04803 0.04805 0.04817 0.04885 0.05065 0.05532 0.05612 0.06875 0.07125 0.08319 0.08386 0.08430 0.08437 0.08452 0.08453 0.08454 0.08457 0.08460 0.08461 0.08466 0.08486 0.09568 0.12112 0.12242 0.12252 0.12271 0.12273 0.12288 0.12295 0.12297 0.12299 0.12300 0.12307 0.12351 0.13194 0.14906 0.15967 0.15988 0.16013 0.16083 0.16167 0.20220 0.21178 0.21844 0.21907 0.21908 0.21909 0.21909 0.21911 0.21921 0.21964 0.22006 0.22121 0.23385 0.23691 0.25210 0.29019 0.29052 0.29065 0.29178 0.29199 0.29242 0.29273 0.29296 0.29348 0.29380 0.29471 0.29783 0.29994 0.31248 0.31908 0.33655 0.33925 0.33968 0.33983 0.34001 0.34007 0.34011 0.34016 0.34019 0.34021 0.34023 0.34024 0.34027 0.34032 0.34033 0.34036 0.34037 0.34045 0.34052 0.34055 0.34059 0.34068 0.34071 0.34119 0.34189 0.34217 0.34289 0.34295 0.34322 0.34456 0.34519 0.36145 0.85675 RFO step: Lambda=-2.49887234D-09. 1 2 0.00052440 0.00000017 0.00000007 0.00000003 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 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 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 2.38087 2.92033 2.92035 2.09820 2.09824 2.92040 2.09812 2.09814 2.92031 2.09801 2.09805 2.92038 2.09823 2.09820 2.92010 2.09827 2.09835 2.92065 2.09815 2.09816 2.92036 2.09751 2.09768 2.92046 2.09827 2.09829 2.91884 2.09879 2.09891 2.92152 2.09824 2.09825 2.90977 2.09309 2.09091 2.91806 2.09631 2.09633 2.89391 2.10224 2.09847 2.09105 2.08947 2.09104 2.88563 2.09390 2.08137 2.08807 1.97818 1.90689 1.90687 1.90699 1.90708 1.85370 1.97921 1.90674 1.90682 1.90675 1.90668 1.85342 1.97904 1.90686 1.90676 1.90672 1.90684 1.85341 1.97830 1.90702 1.90689 1.90695 1.90694 1.85360 1.97750 1.90668 1.90660 1.90747 1.90762 1.85389 1.97921 1.90681 1.90689 1.90672 1.90664 1.85335 1.97867 1.90765 1.90727 1.90612 1.90669 1.85325 1.97856 1.90684 1.90694 1.90688 1.90689 1.85356 1.97120 1.90507 1.90502 1.91392 1.91093 1.85398 1.97882 1.90807 1.90810 1.90574 1.90555 1.85337 1.96604 1.91702 1.92149 1.90615 1.90365 1.84550 1.97182 1.90473 1.90464 1.91241 1.91245 1.85406 1.99846 1.92274 1.93981 1.86980 1.89306 1.83123 1.93631 1.94775 1.93633 1.88159 1.87749 1.88160 2.13174 2.11876 2.03265 1.90555 1.92595 1.94886 1.88938 1.86967 1.92258 3.14084 -1.01106 1.00960 -1.01135 1.11993 3.14059 1.00976 3.14104 -1.12148 3.14083 1.00962 -1.01107 1.00989 -1.12132 3.14118 -1.01139 3.14058 1.11990 3.14070 -1.01138 1.00970 1.00943 3.14054 -1.12157 -1.01116 1.11995 3.14102 3.14046 -1.01174 1.00933 -1.01144 1.11955 3.14062 1.00922 3.14021 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0.00009 0.00007 0.00007 0.00008 0.00006 0.00008 0.00010 0.00008 0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 -0.00004 -0.00005 -0.00003 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 -0.00003 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00026 -0.00026 -0.00022 -0.00025 -0.00025 -0.00021 -0.00027 -0.00027 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00055 -0.00063 -0.00063 -0.00057 -0.00065 -0.00065 -0.00059 -0.00068 -0.00068 -0.00017 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 0.00053 0.00054 0.00061 0.00062 0.00057 0.00058 0.00059 0.00058 0.00063 0.00058 0.00057 0.00062 2.38087 2.92033 2.92036 2.09820 2.09824 2.92040 2.09812 2.09813 2.92031 2.09800 2.09805 2.92038 2.09823 2.09820 2.92010 2.09827 2.09835 2.92065 2.09815 2.09816 2.92037 2.09751 2.09768 2.92046 2.09827 2.09829 2.91885 2.09879 2.09891 2.92152 2.09825 2.09825 2.90981 2.09308 2.09090 2.91806 2.09631 2.09633 2.89390 2.10225 2.09845 2.09105 2.08947 2.09104 2.88565 2.09389 2.08137 2.08807 1.97820 1.90689 1.90685 1.90698 1.90707 1.85371 1.97919 1.90675 1.90683 1.90676 1.90667 1.85343 1.97900 1.90687 1.90676 1.90674 1.90685 1.85342 1.97831 1.90701 1.90690 1.90694 1.90694 1.85361 1.97755 1.90667 1.90659 1.90745 1.90761 1.85389 1.97919 1.90682 1.90689 1.90673 1.90664 1.85336 1.97862 1.90765 1.90729 1.90613 1.90670 1.85325 1.97857 1.90685 1.90693 1.90688 1.90688 1.85357 1.97126 1.90506 1.90501 1.91390 1.91091 1.85398 1.97880 1.90807 1.90810 1.90575 1.90555 1.85337 1.96599 1.91706 1.92148 1.90616 1.90365 1.84553 1.97183 1.90473 1.90464 1.91240 1.91244 1.85406 1.99847 1.92270 1.93980 1.86975 1.89312 1.83126 1.93630 1.94774 1.93634 1.88159 1.87749 1.88160 2.13173 2.11880 2.03262 1.90550 1.92597 1.94882 1.88938 1.86968 1.92263 3.14082 -1.01109 1.00960 -1.01137 1.11991 3.14059 1.00974 3.14102 -1.12149 3.14090 1.00969 -1.01101 1.00996 -1.12125 3.14123 -1.01132 3.14065 1.11995 3.14081 -1.01128 1.00980 1.00954 3.14064 -1.12147 -1.01106 1.12003 3.14111 3.14056 -1.01164 1.00942 -1.01135 1.11965 3.14070 1.00933 3.14032 -1.12181 3.14100 -1.01090 1.00978 1.00986 3.14115 -1.12136 -1.01120 1.12009 3.14077 -3.14157 1.01088 -1.01036 1.01106 -1.11968 -3.14091 -1.01100 3.14144 1.12021 3.14070 1.00963 -1.01134 1.00936 -1.12171 3.14051 -1.01112 3.14099 1.12002 -3.13949 1.00987 -1.00953 -1.00790 3.14146 1.12206 1.01216 -1.12167 -3.14107 3.14070 -1.01181 1.01025 -1.01143 1.11925 3.14132 1.00952 3.14021 -1.12092 -3.13532 -1.00639 1.01898 -1.00646 1.12247 -3.13535 1.02122 -3.13304 -1.10767 3.14096 1.00891 -1.01019 1.00899 -1.12306 3.14102 -1.01037 3.14076 1.12166 -3.09521 -0.98670 1.03539 1.05290 -3.12178 -1.09969 -0.95628 1.15223 -3.10886 1.04161 3.14024 -1.04427 -3.11383 -1.01520 1.08347 -1.08604 1.01259 3.11126 0.17584 -2.95734 -1.96167 1.18833 2.35331 -0.77988 -1.74171 0.33281 2.47736 1.39154 -2.81712 -0.67258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002656 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.116758e-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 R44 R45 R46 R47 R48 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 16 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 17 47 48 49 1.2599 1.5454 1.5454 1.1103 1.1103 1.5454 1.1103 1.1103 1.5454 1.1102 1.1102 1.5454 1.1103 1.1103 1.5452 1.1104 1.1104 1.5455 1.1103 1.1103 1.5454 1.11 1.11 1.5454 1.1104 1.1104 1.5446 1.1106 1.1107 1.546 1.1103 1.1103 1.5398 1.1076 1.1065 1.5442 1.1093 1.1093 1.5314 1.1125 1.1105 1.1065 1.1057 1.1065 1.527 1.108 1.1014 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 1 1 14 16 16 16 47 47 48 2 2 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 14 17 17 47 48 49 48 49 49 113.3413 109.257 109.2553 109.2625 109.2676 106.2095 113.4006 109.2482 109.253 109.2489 109.2446 106.193 113.3908 109.2549 109.2492 109.2473 109.2539 106.1927 113.3483 109.2642 109.257 109.2599 109.2593 106.2035 113.3024 109.2449 109.2403 109.29 109.2987 106.22 113.4001 109.2523 109.257 109.247 109.2423 106.1894 113.3696 109.3002 109.2783 109.2124 109.2456 106.1834 113.3634 109.254 109.2597 109.2561 109.2566 106.2014 112.9417 109.1527 109.1499 109.6598 109.488 106.2253 113.3778 109.3241 109.3262 109.191 109.1799 106.1904 112.6458 109.8374 110.0932 109.2146 109.0714 105.7396 112.9771 109.1328 109.1277 109.573 109.5751 106.2297 114.5035 110.1647 111.143 107.1317 108.4641 104.9216 110.9421 111.5978 110.9434 107.8072 107.572 107.8075 122.1398 121.3961 116.4624 109.1797 110.3487 111.6614 108.2535 107.1243 110.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 1 1 1 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 3 3 3 3 3 3 3 3 3 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 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 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 1 17 1 17 1 17 47 48 49 47 48 179.9571 -57.9296 57.8458 -57.9462 64.1671 179.9425 57.8551 179.9684 -64.2562 179.9563 57.8469 -57.9298 57.8627 -64.2467 179.9766 -57.9485 179.9421 64.1654 179.9489 -57.9477 57.8514 57.836 179.9394 -64.2615 -57.9351 64.1683 179.9674 179.9351 -57.9682 57.8306 -57.9513 64.1454 179.9442 57.8239 179.9206 -64.2807 179.9656 -57.9209 57.8547 57.8598 179.9733 -64.2511 -57.9383 64.1753 179.9509 -180.0029 57.9139 -57.8931 57.9255 -64.1576 -179.9647 -57.931 179.9859 64.1789 179.9454 57.844 -57.9485 57.8289 -64.2725 179.935 -57.9356 179.963 64.1706 -179.8771 57.8639 -57.8399 -57.7451 179.9959 64.2921 57.9948 -64.2641 -179.968 179.9513 -57.9701 57.8854 -57.9485 64.1302 179.9857 57.8435 179.9221 -64.2224 -179.6259 -57.6472 58.3954 -57.6515 64.3272 -179.6302 58.527 -179.4943 -63.4517 179.9637 57.8061 -57.8798 57.811 -64.3466 179.9675 -57.889 179.9534 64.2675 -177.3111 -56.4976 59.3596 60.3589 -178.8276 -62.9705 -54.7566 66.0569 -178.086 59.6896 179.9332 -59.8219 -178.3999 -58.1563 62.0885 -62.2157 58.0279 178.2728 10.0446 -169.4741 -112.4301 68.0512 134.802 -44.7167 -99.8267 19.0359 141.9058 79.6959 -161.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:15,17,13,11,9,7,5,3,2,4,6,8,10,12,14,16,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.182934 0.000000 10.317321 1.531794 0.000000 7.780759 1.531356 2.557459 0.000000 11.683614 2.548564 1.532081 3.920954 0.000000 6.698251 2.560980 3.930686 1.533877 5.107560 0.000000 12.822907 3.902200 2.529643 5.084350 1.530110 6.421719 0.000000 5.231791 3.951518 5.147878 2.593041 6.465044 1.534104 7.669605 0.000000 14.196363 5.104722 3.910187 6.431960 2.556952 7.661763 1.532697 8.997734 0.000000 4.343108 5.118460 6.462294 3.952197 7.660167 2.560824 8.964062 1.531519 10.210594 0.000000 15.362282 6.429903 5.088747 7.642238 3.927451 8.967014 2.559254 10.224301 1.531595 11.509854 0.000000 2.817046 6.467236 7.706146 5.154066 8.997565 3.934609 10.222919 2.561718 11.535942 1.533986 12.773845 0.000000 16.719323 7.660216 6.426670 8.967696 5.113065 10.215392 3.928175 11.538821 2.556279 12.760696 1.530698 14.077871 0.000000 2.416478 7.691475 9.022373 6.490225 10.232235 5.133190 11.529162 3.937723 12.781073 2.573084 14.075455 1.529542 15.329241 0.000000 17.897168 8.965542 7.639578 10.191769 6.440352 11.508094 5.110167 12.770823 3.918916 14.049308 2.551095 15.316703 1.520996 16.614152 0.000000 1.230362 9.000613 10.255745 7.702268 11.537333 6.450524 12.772881 5.109353 14.079211 3.929667 15.323207 2.550060 16.622329 1.519679 17.865010 0.000000 2.385130 10.261963 11.579206 9.037194 12.802125 7.703199 14.088985 6.459300 15.349340 5.143610 16.635545 3.924261 17.895608 2.571350 19.173661 1.506167 0.000000 9.424965 1.096887 2.158841 2.158581 2.798952 2.803882 4.225057 4.260736 5.265653 5.269343 6.659168 6.681701 7.794010 7.802261 9.154879 9.159059 10.360105 0.000000 9.334860 1.097068 2.155771 2.153956 2.745037 2.767948 4.154593 4.191037 5.188032 5.176737 6.568415 6.576613 7.699226 7.709014 9.047630 9.068191 10.262679 1.761334 0.000000 10.385577 2.159536 1.096744 2.811703 2.162457 4.245814 2.779367 5.326562 4.202001 6.708234 5.226007 7.870189 6.617056 9.226619 7.743343 10.396924 11.756972 2.488304 3.060739 0.000000 10.239875 2.155404 1.096992 2.757477 2.157701 4.184750 2.727380 5.216132 4.172747 6.590605 5.167521 7.725885 6.570500 9.099419 7.673902 10.261349 11.620364 3.060072 2.517753 1.762728 0.000000 7.805289 2.160186 2.802370 1.096663 4.239863 2.158606 5.248842 2.855733 6.654101 4.279669 7.775543 5.329683 9.149177 6.710626 10.313665 7.826587 9.204540 2.497995 3.060411 2.610776 3.093312 0.000000 7.733024 2.155050 2.766688 1.096936 4.177428 2.154768 5.154653 2.792588 6.559718 4.212371 7.658994 5.239940 9.032974 6.647851 10.179096 7.762297 9.139347 3.060114 2.507931 3.123897 2.512644 1.761051 0.000000 11.761070 2.758323 2.163013 4.176668 1.096710 5.181225 2.157686 6.577700 2.794856 7.660285 4.214169 9.035970 5.235548 10.203702 6.613826 11.547466 12.759324 3.106333 2.498910 3.067770 2.523892 4.737823 4.343707 0.000000 11.925986 2.804189 2.161329 4.242759 1.096551 5.278117 2.162372 6.704868 2.787063 7.811260 4.222991 9.203113 5.241147 10.367723 6.634415 11.713684 12.934311 2.607749 3.098536 2.491772 3.063119 4.456870 4.741021 1.764904 0.000000 6.974375 2.807896 4.238147 2.154419 5.270102 1.097210 6.654652 2.155962 7.806670 2.795332 9.168198 4.224314 10.354723 5.247643 11.693642 6.619105 7.785548 2.604417 3.120560 4.438554 4.735114 2.480078 3.055464 5.411521 5.210590 0.000000 6.980366 2.744641 4.171891 2.151357 5.155096 1.097476 6.527656 2.149725 7.660979 2.755183 9.012765 4.190163 10.186695 5.233024 11.516221 6.618669 7.775346 3.075025 2.496664 4.730054 4.351895 3.055693 2.518666 4.994015 5.381483 1.757592 0.000000 12.876081 4.192102 2.744263 5.213795 2.157784 6.624157 1.097132 7.790698 2.155952 9.148244 2.790626 10.348704 4.217698 11.695381 5.241644 12.889282 14.241034 4.419779 4.691776 2.540421 3.024495 5.146075 5.340284 3.062088 2.514169 6.797805 6.902795 0.000000 12.734109 4.165628 2.755948 5.169481 2.156605 6.552841 1.096964 7.690305 2.156520 9.025758 2.774440 10.208725 4.201645 11.556577 5.210625 12.746568 14.088977 4.730613 4.320010 3.120631 2.496472 5.402668 5.004454 2.495847 3.064497 6.955665 6.608466 1.761549 0.000000 5.171396 4.277361 5.321995 2.841073 6.717162 2.156987 7.834961 1.096731 9.216505 2.159838 10.383238 2.793922 11.741594 4.203526 12.929306 5.203272 6.607318 4.489069 4.758528 5.273275 5.442575 2.665213 3.128367 6.998173 6.899607 2.490108 3.053821 7.801913 7.899615 0.000000 5.210415 4.212704 5.233737 2.807491 6.597530 2.157131 7.690317 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AuxInfo=1/0/N:15,17,13,11,9,7,5,3,2,4,6,8,10,12,14,16,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.275074 0.000000 10.404469 1.545371 0.000000 7.846902 1.545383 2.582405 0.000000 11.806399 2.583305 1.545408 3.966182 0.000000 6.782478 2.583133 3.966043 1.545363 5.166437 0.000000 12.971788 3.966256 2.582553 5.164957 1.545399 6.512653 0.000000 5.313430 3.965558 5.164114 2.581710 6.512043 1.545249 7.746665 0.000000 14.356041 5.166736 3.966412 6.512884 2.583432 7.749867 1.545541 9.079266 0.000000 4.394562 5.165858 6.511905 3.965385 7.749161 2.582727 9.079101 1.545388 10.332589 0.000000 15.544362 6.513174 5.165477 7.747880 3.966556 9.080140 2.582924 10.329586 1.545442 11.653594 0.000000 2.867866 6.506574 7.739909 5.157514 9.073289 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5.284995 10.376728 6.688433 11.748452 12.948559 3.136534 2.583938 3.095637 2.535314 4.788149 4.446096 0.000000 11.952023 2.811671 2.180121 4.254187 1.110321 5.284558 2.180143 6.691941 2.812478 7.829031 4.254428 9.204164 5.285586 10.377379 6.688293 11.739110 12.974774 2.583799 3.134095 2.535894 3.095529 4.447047 4.787901 1.775864 0.000000 7.030959 2.812189 4.253944 2.179949 5.285269 1.110355 6.692286 2.180434 7.830128 2.812064 9.210221 4.250671 10.394174 5.270406 11.751128 6.668776 7.850734 2.583683 3.136507 4.445578 4.787811 2.534845 3.095459 5.465683 5.167481 0.000000 7.107929 2.811058 4.253624 2.179923 5.284065 1.110399 6.691943 2.180579 7.829004 2.812261 9.209969 4.252139 10.393119 5.268501 11.750888 6.685406 7.807030 3.133614 2.583251 4.787444 4.446566 3.095375 2.535831 5.167188 5.462355 1.776135 0.000000 12.935836 4.253455 2.811154 5.282644 2.180032 6.690924 1.110295 7.825203 2.180088 9.207345 2.810786 10.380252 4.254284 11.736477 5.275826 12.948881 14.314571 4.445987 4.788015 2.581872 3.134639 5.163711 5.461657 3.095638 2.535394 6.814994 7.042844 0.000000 12.976571 4.253722 2.810712 5.282240 2.180095 6.691247 1.110298 7.824695 2.180030 9.207393 2.811547 10.380221 4.254253 11.735422 5.276538 12.956796 14.290318 4.788214 4.447292 3.132665 2.582161 5.459532 5.163978 2.535997 3.095668 7.043469 6.816187 1.775651 0.000000 5.226135 4.253758 5.282273 2.810687 6.691429 2.180270 7.825665 1.109957 9.208556 2.179255 10.388597 2.800758 11.754450 4.237421 12.952647 5.269539 6.704089 4.447550 4.788363 5.164049 5.459469 2.582210 3.132481 7.043875 6.816882 2.536155 3.096078 7.745919 7.945761 0.000000 5.329472 4.252639 5.281575 2.810213 6.690085 2.180050 7.824941 1.110043 9.207201 2.179748 10.387947 2.803277 11.753114 4.235423 12.952007 5.290914 6.653279 4.787503 4.445553 5.460498 5.162504 3.133529 2.580687 6.814634 7.042557 3.095836 2.536170 7.946562 7.744663 1.775107 0.000000 14.476465 5.284672 4.254265 6.692434 2.811708 7.829258 2.180226 9.209437 1.110357 10.392824 2.180165 11.749839 2.812433 12.948768 4.251126 14.300072 15.547489 5.167576 5.463026 4.447023 4.788054 6.816397 7.043355 3.134190 2.583778 7.751257 7.950378 2.536044 3.095621 9.300570 9.466693 0.000000 14.513568 5.285776 4.254549 6.692822 2.812618 7.830425 2.180307 9.209766 1.110367 10.393757 2.180179 11.750599 2.811623 12.948699 4.250976 14.308049 15.526044 5.465859 5.168044 4.788229 4.446323 7.043720 6.815652 2.584107 3.136537 7.953894 7.751293 3.095722 2.535371 9.468323 9.298498 1.775896 0.000000 4.882159 5.282118 6.689646 4.251566 7.826812 2.809564 9.207344 2.178981 10.390885 1.110631 11.753872 2.184839 12.962797 2.797937 14.307933 4.249173 5.256522 5.461325 5.165010 7.040809 6.813170 4.785743 4.443706 7.748945 7.948921 3.133734 2.581763 9.465017 9.297351 3.094251 2.534326 10.483219 10.333048 0.000000 4.770015 5.282399 6.689554 4.251387 7.827260 2.809356 9.207252 2.178991 10.391346 1.110695 11.753704 2.182668 12.963245 2.802158 14.307749 4.223578 5.321790 5.164996 5.462499 6.812644 7.040448 4.443572 4.785154 7.950772 7.748793 2.581314 3.133615 9.296360 9.464983 2.533967 3.094659 10.332568 10.485523 1.776654 0.000000 15.515625 6.693089 5.284871 7.828112 4.255317 9.209968 2.813098 10.389847 2.181036 11.754896 1.110343 12.952843 2.179803 14.297267 2.802052 15.525592 16.881206 6.817134 7.045372 5.165848 5.463988 7.747686 7.949944 4.789728 4.447675 9.300697 9.469103 2.583976 3.136505 10.329892 10.481250 2.536193 3.096366 11.957892 11.824600 0.000000 15.549409 6.693396 5.284370 7.827705 4.255481 9.210340 2.812471 10.389397 2.181067 11.755071 1.110348 12.952789 2.179663 14.296537 2.802493 15.532199 16.860775 7.045485 6.818770 5.461454 5.166278 7.947572 7.748095 4.449060 4.789717 9.469706 9.302066 3.134186 2.584118 10.480358 10.328777 3.096376 2.536867 11.825896 11.957905 1.775741 0.000000 2.891001 6.689998 7.822476 5.279378 9.206223 4.254218 10.384989 2.808674 11.751449 2.184873 12.955762 1.107613 14.310375 2.172628 15.523764 2.835995 4.203985 7.042722 6.817818 7.941368 7.741835 5.454230 5.160042 9.299911 9.466053 4.789118 4.452630 10.474486 10.323975 3.124094 2.579404 11.956395 11.825452 2.549149 3.100368 13.028933 12.908074 0.000000 2.696280 6.697894 7.831661 5.288583 9.214692 4.260724 10.394113 2.818040 11.760162 2.187295 12.964777 1.106461 14.319219 2.169918 15.532740 2.790548 4.275362 6.823427 7.050639 7.751445 7.951369 5.169610 5.465401 9.474730 9.306928 4.454271 4.795943 10.333312 10.484064 2.587404 3.139217 11.833006 11.965597 3.103170 2.543948 12.917281 13.038038 1.765206 0.000000 17.015917 7.826825 6.690089 9.207540 5.282127 10.390576 4.252000 11.752951 2.809113 12.961898 2.178286 14.306436 1.109317 15.521632 2.182375 16.865285 18.120719 7.748819 7.948418 6.814140 7.041160 9.297765 9.465194 5.460431 5.165022 10.332499 10.482233 4.445125 4.785914 11.824395 11.955001 2.581244 3.131540 13.034370 12.913808 2.533805 3.093410 14.476691 14.376821 0.000000 17.046977 7.827518 6.689978 9.207512 5.282705 10.391329 4.251795 11.752888 2.809614 12.962473 2.178231 14.306732 1.109332 15.521372 2.182413 16.871718 18.102107 7.950843 7.748940 7.040897 6.813047 9.465091 9.296651 5.165004 5.462706 10.485279 10.332188 4.785762 4.443799 11.956246 11.821910 3.133718 2.580897 12.913940 13.036370 3.093473 2.533034 14.368378 14.485633 1.774565 0.000000 3.087283 7.813891 9.196761 6.680079 10.378097 5.268860 11.742477 4.244965 12.950115 2.796330 14.301953 2.188485 15.526048 1.112459 16.862953 2.141583 2.891672 7.736517 7.931725 9.291015 9.453678 6.810135 7.030193 10.467909 10.320294 5.152887 5.441281 11.815737 11.944459 4.446749 4.778137 12.904063 13.022999 3.109156 2.571720 14.363145 14.469483 3.098774 2.553040 15.485299 15.584377 0.000000 3.217250 7.850980 9.229618 6.711258 10.414894 5.306375 11.776233 4.271683 12.986764 2.833067 14.336312 2.199441 15.562603 1.110460 16.897667 2.157645 2.739261 7.976096 7.772968 9.487027 9.316433 7.061698 6.830587 10.356882 10.509706 5.489653 5.189753 11.978470 11.844209 4.803137 4.457883 13.063031 12.940968 2.608036 3.163651 14.503992 14.393554 2.548404 3.103176 15.623787 15.521847 1.762634 0.000000 18.156500 9.241787 7.860106 10.422776 6.723756 11.787615 5.316139 12.992375 4.283325 14.345921 2.841993 15.559785 2.197799 16.894885 1.106534 18.140688 19.465122 9.500207 9.332625 7.980616 7.781006 10.513243 10.362824 6.847173 7.074219 11.991734 11.859162 5.494004 5.198846 13.065444 12.943507 4.814452 4.473462 14.403621 14.512640 3.162505 2.614734 15.522806 15.632946 3.108388 2.548678 17.042251 16.983071 0.000000 19.070939 9.946403 8.673600 11.251112 7.364082 12.528910 6.100332 13.829888 4.782586 15.111168 3.540587 16.404066 2.205440 17.677474 1.105700 18.983317 20.270852 10.024374 10.023921 8.790759 8.791021 11.341166 11.341374 7.467846 7.468389 12.591423 12.590523 6.266653 6.266639 13.903760 13.902535 4.941103 4.940199 15.161170 15.161517 3.819373 3.819073 16.469237 16.478240 2.531975 2.531207 17.724943 17.760934 1.787544 0.000000 18.128359 9.242112 7.861277 10.423883 6.724139 11.787903 5.317368 12.993516 4.283659 14.346380 2.843042 15.560599 2.197811 16.896126 1.106529 18.135752 19.483555 9.331524 9.500696 7.781276 7.983926 10.363115 10.516398 7.074694 6.846196 11.858407 11.991765 5.199405 5.497152 12.945322 13.067089 4.472756 4.814591 14.513254 14.402865 2.615435 3.164994 15.624890 15.532711 2.547823 3.108404 16.952064 17.077793 1.785535 1.787544 0.000000 3.020786 10.538918 11.857589 9.304774 13.106571 7.981570 14.421272 6.775419 15.679537 5.448689 16.991183 4.317402 18.255567 3.013975 19.558487 2.161312 1.108042 10.699559 10.484123 12.056324 11.864974 9.557261 9.314703 13.063137 13.236349 8.192188 7.908849 14.584582 14.427095 7.117643 6.790201 15.788352 15.643866 5.342023 5.753828 17.131168 16.997437 4.341816 4.827520 18.346612 18.222302 3.519460 2.771997 19.601349 20.446238 19.718679 0.000000 2.590266 11.207459 12.483247 9.901765 13.787169 8.629894 15.065228 7.321738 16.368046 6.057182 17.647764 4.749876 18.949680 3.514361 20.224062 2.171302 1.101412 11.284051 11.314331 12.530965 12.557558 9.962451 9.996013 13.874801 13.849940 8.728471 8.767973 15.104213 15.126469 7.403125 7.450009 16.421264 16.442577 6.252886 6.197929 17.682188 17.701254 4.942301 4.864470 18.993298 19.011409 3.750173 3.802200 20.308980 21.136316 20.292990 1.790359 0.000000 3.265563 10.344469 11.730414 9.187941 12.918494 7.777070 14.287677 6.677701 15.495866 5.226304 16.853222 4.263627 18.075108 2.753688 19.417747 2.190509 1.104960 10.320652 10.365098 11.864827 11.902999 9.359707 9.407816 12.935779 12.899722 7.744970 7.803918 14.397552 14.429442 6.911854 6.978214 15.480410 15.511047 5.266677 5.179405 16.947477 16.974858 4.720232 4.612149 18.059457 18.085607 2.644696 2.795447 19.560343 20.277669 19.536943 1.780365 1.809073 0.000000 3.7678395 0.0554042 0.0548969 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= 208 210 210 210 210 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 67614 LenC2= 9511 LenP2D= 29322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 202 204 204 206 207 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -702.589941288677 -702.793529044576 -0.203587755899 -703.038806485357 -0.245277440781 -702.208715475472 0.830091009885 -703.051528742428 -0.842813266956 -703.142183743674 -0.090655001246 -703.142938339034 -0.000754595359 -703.143051803189 -0.000113464155 -703.143284258984 -0.000232455795 -703.143284043502 0.000000215482 -703.143284396168 -0.000000352666 -703.143284426560 -0.000000030392 -703.143284432696 -0.000000006136 -703.143284432832 -0.000000000136 -703.143284432830 0.000000000002 -703.143284433 15 7.001496568994e+02 -3.794377377507e+03 1.310315701449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675804. IVT= 185724 IEndB= 185724 NGot= 939524096 MDV= 561337113 LenX= 561337113 LenY= 561281916 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.70400114e-02 -1.16369490e+00 -6.43837997e-02 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 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 1 1 -0.002101043 0.043514470 0.004119709 0.001664682 0.003687853 0.000651625 0.002632187 -0.006879181 -0.001090994 0.004129442 -0.000957161 -0.000296660 -0.000067987 0.008002932 0.000908120 0.000403345 -0.001110280 -0.000606979 -0.003829509 -0.005321587 0.000313191 -0.002880559 -0.000262364 -0.000349341 0.000179518 0.003710897 0.000023676 0.003671163 -0.000051201 0.000459997 0.000346747 -0.003528100 -0.000208129 -0.002976474 0.003165580 0.002012442 0.002556644 -0.000424019 0.000146320 -0.006091606 0.007518325 0.000780086 -0.002943526 0.000445981 -0.000043952 -0.000952636 -0.027838675 -0.006453423 0.004558997 0.002920705 0.003866970 -0.000077841 -0.006134900 0.005690566 -0.000045060 -0.005200280 -0.006489913 -0.000655823 0.004908787 0.006405678 -0.000000466 0.006013225 -0.005525012 -0.000265261 0.005559515 0.006557795 -0.000410124 0.006299935 -0.005749905 0.000745759 -0.005084552 -0.006275610 -0.000611082 -0.005974990 0.005616436 0.000362153 -0.006163732 0.006013135 -0.000675751 -0.005715327 -0.006514696 0.000018878 0.005313557 0.006250608 0.000796043 0.005796536 -0.005802864 0.001391418 0.005535972 0.006252520 -0.000217734 0.006281723 -0.005715182 -0.000582165 -0.005927948 0.005911784 0.000240237 -0.005594244 -0.006382005 -0.001827383 -0.005867003 -0.006498124 -0.000144977 -0.006510684 0.006095868 -0.000535948 0.005613810 0.006389734 0.000434920 0.006016289 -0.005981634 0.000736534 0.004872356 -0.004214444 0.001246452 0.004904713 0.004063443 0.000519504 -0.006113027 0.005701664 0.001716258 -0.005836271 -0.005772542 0.000427759 -0.009078727 0.004336163 0.001343373 -0.008971187 -0.004579621 -0.000692800 0.005270976 -0.005430673 -0.007356980 -0.002266101 -0.000707682 -0.001765326 0.005108547 0.005481949 0.001385998 -0.007389138 -0.005508756 0.004384446 0.003160653 -0.000412714 0.001815601 -0.009422659 0.002561377 0.043514470 0.006064615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.151487858306 -703.151500123612 -0.000012265306 -703.151500194289 -0.000000070678 -703.151500205984 -0.000000011695 -703.151500217733 -0.000000011749 -703.151500218311 -0.000000000578 -703.151500218314 -0.000000000003 -703.151500218 7 6.991861249243e+02 -3.771489354190e+03 1.299473742514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675804. IVT= 185724 IEndB= 185724 NGot= 939524096 MDV= 561337113 LenX= 561337113 LenY= 561281916 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.752857 -9.989375 -9.905811 -9.900193 -9.888622 -9.888172 -9.884236 -9.884155 -9.883615 -9.882477 -9.882184 -9.881723 -9.881612 -9.881474 -9.881396 -9.881292 -9.876139 -0.948063 -0.732242 -0.725204 -0.714123 -0.699140 -0.682742 -0.665831 -0.643537 -0.615748 -0.584641 -0.553186 -0.525813 -0.512182 -0.509390 -0.504015 -0.502463 -0.467831 -0.431554 -0.424236 -0.414848 -0.410283 -0.402037 -0.389151 -0.386143 -0.376779 -0.372324 -0.369020 -0.361036 -0.354803 -0.351386 -0.338431 -0.338031 -0.334392 -0.321868 -0.314769 -0.307427 -0.304143 -0.301770 -0.293384 -0.290682 -0.281852 -0.281253 -0.275481 -0.274178 -0.272534 -0.271604 -0.270080 -0.267819 -0.267245 -0.245545 -0.197027 -0.060294 0.078108 0.083646 0.087944 0.088595 0.090954 0.094118 0.104836 0.111980 0.114061 0.120960 0.127338 0.134682 0.138492 0.141349 0.148090 0.149374 0.151144 0.154423 0.156416 0.158252 0.162200 0.169658 0.170382 0.176584 0.178695 0.181394 0.182490 0.185523 0.191932 0.195458 0.198194 0.199493 0.201547 0.203984 0.205269 0.210220 0.220212 0.223049 0.231021 0.234020 0.237255 0.242222 0.245510 0.249144 0.250071 0.252973 0.260644 0.263620 0.272145 0.280953 0.282214 0.284131 0.298292 0.302753 0.308488 0.310755 0.312198 0.314100 0.316708 0.327769 0.332223 0.335498 0.349254 0.359695 0.362906 0.370392 0.382228 0.383778 0.391693 0.394681 0.395834 0.417387 0.422913 0.426990 0.442344 0.445641 0.458715 0.462601 0.467980 0.486778 0.493248 0.497252 0.507867 0.512561 0.517017 0.521711 0.531466 0.537114 0.553092 0.558783 0.562091 0.577050 0.597914 0.651458 0.659305 0.727075 0.763956 0.776029 0.835002 0.844332 0.855928 0.864026 0.887261 0.894546 0.902187 0.924298 0.942852 0.956999 0.959569 0.966265 0.981542 0.983272 0.995160 0.996573 1.007552 1.009500 1.029407 1.030928 1.035885 1.064033 1.073599 1.086497 1.088589 1.099905 1.112918 1.116593 1.121658 1.134163 1.153637 1.156440 1.168059 1.177404 1.179836 1.184788 1.186621 1.188482 1.201581 1.226705 1.232408 1.250896 1.289463 1.345425 1.355214 1.402432 1.461057 1.523457 1.580385 1.625784 22.423786 22.492713 22.531456 22.560365 22.581878 22.601895 22.613799 22.622127 22.641106 22.657681 22.671506 22.682163 22.689587 22.695779 22.697591 22.698141 41.524211 29.117295 15.957646 15.955977 15.954837 15.958043 15.958024 15.958127 15.958937 15.958060 15.958228 15.958025 15.958516 15.957931 15.958654 15.957772 15.957836 15.957732 2.640696 1.339425 1.335507 1.358392 1.385222 1.399118 1.385072 1.399258 1.427796 1.455314 1.472195 1.437419 1.187306 1.183479 1.266183 1.248621 1.648987 0.840638 0.823959 0.856208 1.244711 0.894082 1.172462 1.139318 1.044849 0.963834 1.168632 1.125865 0.994662 1.322633 1.331812 1.382470 1.055342 1.278864 1.155661 1.389868 1.245166 1.575150 1.212947 1.213368 1.093870 1.198073 1.207257 1.062407 1.396894 1.243353 1.032361 1.018932 1.005218 1.584598 2.305967 2.016339 1.047506 0.989080 1.004458 0.893095 1.007801 0.921969 1.020637 1.124444 1.098744 1.128506 1.050420 1.135930 1.186501 1.107753 1.131651 1.035583 0.939597 0.922681 1.341070 1.106950 1.066807 1.250347 1.101466 1.256536 1.258469 1.033899 0.987753 1.037354 1.180698 1.037250 1.225907 1.152638 1.256529 1.145110 1.157231 1.374088 1.154469 1.345911 1.472593 1.529181 1.480831 1.574316 1.486697 1.591635 1.445423 1.344304 1.345494 1.297113 1.664792 1.391368 1.265473 1.589769 1.145711 1.922738 1.053196 1.026984 1.019913 1.188848 1.396145 1.443043 1.484593 1.827749 1.628869 1.459015 1.801659 1.762223 1.657981 1.791486 1.528799 1.580710 1.482068 2.428138 2.298961 1.766320 2.276217 1.836424 1.865274 1.911539 2.231135 2.424739 1.565863 2.327807 2.631810 3.183056 2.870373 2.666140 1.979865 1.665114 2.127928 1.150771 1.061600 1.953233 2.011050 2.092056 2.233871 1.916571 2.245939 2.601335 3.060925 3.044247 2.231085 3.034563 2.945697 2.736959 2.817024 3.045056 3.072408 3.142795 3.146506 2.367883 3.129113 3.116065 2.472317 3.002763 3.087623 3.102117 3.056850 3.076010 2.470538 2.549670 2.560649 2.572830 2.604638 2.649920 2.558824 2.626494 2.575708 2.750578 2.546408 2.550942 2.538906 2.553294 2.565724 2.552094 2.550315 2.574602 2.587655 2.613693 2.826748 2.556131 2.678503 2.733571 2.877240 2.761087 2.782310 2.810005 2.843131 5.101973 57.415696 57.416876 57.417093 57.417074 57.415618 57.412895 57.385742 57.407322 57.401991 57.394248 57.386121 57.379959 57.375376 57.371857 57.374054 57.372791 105.846583 6.991861249243D+02 PT3783.300S Wed May 3 08:53:56 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 41 42 43 44 45 46 47 48 49 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 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2 C 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 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 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 H 1S|2S|19 H 1S|2S|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 1.13255 0.85915 0.97804 0.86781 1.35533 1.05999 0.94819 0.44803 0.21656 0.34646 1.17431 0.81421 0.72340 0.61908 0.85949 0.87745 0.91379 0.05010 0.14382 0.21072 1.17431 0.81421 0.72343 0.61909 0.85921 0.87751 0.91416 0.04960 0.14312 0.21117 1.17431 0.81421 0.72340 0.61943 0.85892 0.87763 0.91457 0.04953 0.14248 0.21173 1.17431 0.81421 0.72351 0.61873 0.85948 0.87744 0.91380 0.04987 0.14370 0.21002 1.17431 0.81421 0.72334 0.61927 0.85969 0.87750 0.91370 0.05020 0.14433 0.20857 1.17431 0.81421 0.72357 0.61853 0.85919 0.87743 0.91407 0.04885 0.14367 0.20805 1.17431 0.81421 0.72344 0.62009 0.85782 0.87797 0.91619 0.04798 0.14033 0.21355 1.17431 0.81422 0.72386 0.61773 0.85964 0.87740 0.91376 0.04703 0.14349 0.20165 1.17431 0.81421 0.72271 0.62204 0.86051 0.87809 0.91277 0.04846 0.14385 0.19463 1.17432 0.81423 0.72487 0.61176 0.85859 0.87674 0.91365 0.03962 0.13968 0.19979 1.17428 0.81425 0.72354 0.61737 0.84552 0.88501 0.93114 0.04006 0.11054 0.22945 1.17431 0.81428 0.72449 0.60700 0.85295 0.87930 0.91618 0.04865 0.14135 0.19842 1.17428 0.81415 0.72659 0.63925 0.86878 0.89551 0.91195 0.07368 0.16758 0.22736 1.17427 0.81436 0.72500 0.68404 0.88460 0.89806 0.91566 0.17037 0.19670 0.23360 1.17472 0.81391 0.79562 0.35306 0.92976 0.84918 0.64228 0.05189 0.00949 0.16282 1.17421 0.81427 0.72773 0.71319 0.89203 0.92118 0.92031 0.17556 0.21048 0.22248 0.51396 0.29275 0.51396 0.29298 0.51390 0.29233 0.51392 0.29250 0.51387 0.29158 0.51389 0.29203 0.51392 0.29342 0.51392 0.29332 0.51393 0.29334 0.51394 0.29381 0.51381 0.29422 0.51381 0.29430 0.51363 0.28963 0.51368 0.29089 0.51370 0.29709 0.51369 0.29716 0.51399 0.29702 0.51373 0.29832 0.51356 0.29877 0.51356 0.29884 0.51241 0.27723 0.51145 0.26498 0.51421 0.29112 0.51420 0.29118 0.50590 0.25971 0.50816 0.26382 0.51097 0.27941 0.51144 0.27380 0.51096 0.27936 0.50207 0.25851 0.50538 0.23932 0.50705 0.26226 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 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 H H -0.212123 -0.386379 -0.385814 -0.386209 -0.385073 -0.385117 -0.381870 -0.385884 -0.373080 -0.371581 -0.353252 -0.371145 -0.356924 -0.499114 -0.696655 0.217272 -0.771437 0.193293 0.193057 0.193768 0.193583 0.194550 0.194080 0.192663 0.192763 0.192732 0.192249 0.191971 0.191882 0.196738 0.195431 0.189213 0.189140 0.188993 0.187943 0.187667 0.187594 0.210351 0.223571 0.194675 0.194617 0.234383 0.228022 0.209620 0.214752 0.209676 0.239413 0.255306 0.230689 0.00000 -1.11813421e-01 -1.17889550e+00 -2.55907536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2842 -2.9965 -0.6505 3.0794 -114.5074 -115.2170 -107.3393 -23.8035 -5.5471 -1.2639 -2.1528 -2.8625 5.0153 -23.8035 -5.5471 -1.2639 99.2220 -0.3295 -5.4274 -8.1780 -196.9667 -46.8403 24.4687 1.7795 -2.7897 -9.5480 -25126.7478 -468.1484 -214.8679 -1366.6120 -446.9285 20.8304 -15.5449 -84.2915 -9.7181 -4542.9708 -4114.7312 -100.0134 -77.2706 -35.0855 15.3910 0 -703.1515002 8.002E-9 3.436E-6 -1.6005386,-2.1281822,3.7287208,-17.6972883,-4.1241552,-0.9396995 C01 [X(C16H32O1)] -0.1118134 -1.1788955 -0.2559075 @ -0.000004257 -0.000008887 -0.000007721 -0.000002514 -0.000001693 0.000000800 0.000001740 0.000001677 -0.000001204 0.000002875 0.000000742 -0.000000384 -0.000000980 -0.000002031 0.000001570 -0.000001410 0.000000808 0.000000249 -0.000001443 0.000001738 -0.000000747 -0.000002619 -0.000000859 -0.000001437 0.000000722 -0.000000337 0.000002348 0.000000772 -0.000000584 0.000001392 -0.000002286 -0.000000016 -0.000001206 -0.000006454 0.000008799 -0.000007574 0.000002428 0.000001108 0.000001411 0.000004488 -0.000016009 -0.000002337 0.000000174 0.000000330 0.000000877 0.000007588 0.000018132 0.000004518 0.000008704 -0.000004014 -0.000001642 0.000000627 0.000002286 0.000003837 -0.000000400 -0.000002128 0.000002473 0.000000459 0.000002289 -0.000002189 -0.000000851 -0.000002144 -0.000002685 -0.000000127 0.000003424 -0.000003221 -0.000000701 -0.000002806 -0.000003009 0.000000531 -0.000001883 0.000002751 -0.000000610 0.000001975 0.000003888 0.000000112 0.000002032 0.000003510 -0.000000109 -0.000002472 0.000001831 0.000001008 0.000003137 -0.000002035 -0.000000392 -0.000002252 -0.000002765 -0.000000348 0.000002394 -0.000003291 0.000000878 -0.000001802 -0.000002774 -0.000000650 0.000002359 0.000004462 0.000000013 -0.000002300 0.000003003 -0.000000292 -0.000002463 0.000000670 0.000000169 0.000002394 0.000002009 0.000000711 0.000003652 -0.000001330 0.000000934 -0.000001433 -0.000002185 0.000002863 -0.000002563 -0.000001653 -0.000001412 -0.000000700 -0.000003004 -0.000000237 0.000002297 0.000005229 -0.000000719 -0.000002739 0.000003822 0.000001718 0.000006580 0.000002999 -0.000003432 -0.000003241 0.000004006 0.000000294 -0.000000982 -0.000001611 0.000000389 -0.000000164 0.000000998 -0.000000539 0.000003143 -0.000000648 -0.000002474 -0.000003924 0.000000080 0.000000218 0.000000980 -0.000002967 -0.000005161 -0.000001851 0.000000883 208.17059999999992 AuxInfo=1/0/N:15,17,13,11,9,7,5,3,2,4,6,8,10,12,14,16,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000029251 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:15,17,13,11,9,7,5,3,2,4,6,8,10,12,14,16,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30181.inp" -scrdir="/scratch/" chk=000029251-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 000029251 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000059 0.000025 0.159265 0.024045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.525915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.6780069681 234 536 234 68 68 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 0 208.17059999999992 AuxInfo=1/0/N:15,17,13,11,9,7,5,3,2,4,6,8,10,12,14,16,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.275074 0.000000 10.404469 1.545370 0.000000 7.846902 1.545383 2.582404 0.000000 11.806399 2.583305 1.545408 3.966181 0.000000 6.782478 2.583132 3.966042 1.545363 5.166437 0.000000 12.971788 3.966256 2.582554 5.164957 1.545399 6.512653 0.000000 5.313430 3.965558 5.164113 2.581710 6.512043 1.545249 7.746665 0.000000 14.356041 5.166736 3.966412 6.512884 2.583432 7.749867 1.545541 9.079266 0.000000 4.394561 5.165859 6.511905 3.965386 7.749161 2.582728 9.079101 1.545389 10.332590 0.000000 15.544361 6.513174 5.165477 7.747880 3.966555 9.080139 2.582923 10.329586 1.545441 11.653594 0.000000 2.867866 6.506574 7.739909 5.157514 9.073289 3.961120 10.322453 2.575816 11.647297 1.544583 12.905366 0.000000 16.915915 7.750261 6.513405 9.080367 5.166957 10.333390 3.966930 11.653679 2.583525 12.916111 1.546004 14.224757 0.000000 2.446495 7.732581 9.062145 6.495021 10.315878 5.149456 11.636361 3.949202 12.899301 2.566736 14.214084 1.539782 15.482818 0.000000 18.112906 9.074841 7.741977 10.324375 6.507932 11.648647 5.159428 12.906075 3.961768 14.225219 2.576511 15.481842 1.544168 16.787396 0.000000 1.259903 9.068600 10.322148 7.739811 11.643422 6.500375 12.904663 5.158260 14.221311 3.951341 15.487560 2.583029 16.800949 1.531389 18.064044 0.000000 2.433849 10.327612 11.645409 9.071144 12.910499 7.745159 14.222916 6.504383 15.493648 5.163700 16.802438 3.965249 18.076968 2.600190 19.376777 1.527012 0.000000 9.459019 1.110321 2.180086 2.180170 2.812402 2.811634 4.254229 4.253926 5.285541 5.284505 6.692763 6.687291 7.830385 7.813999 9.205454 9.190575 10.407409 0.000000 9.515677 1.110341 2.180081 2.180251 2.811672 2.812392 4.254268 4.253792 5.284901 5.284791 6.692948 6.687919 7.829816 7.812692 9.205652 9.202319 10.374348 1.775939 0.000000 10.360174 2.179941 1.110278 2.810975 2.179983 4.253245 2.810432 5.281834 4.253557 6.690316 5.282409 7.817481 6.691752 9.191094 7.819334 10.378045 11.757892 2.535206 3.095529 0.000000 10.411085 2.180009 1.110286 2.810398 2.179934 4.253348 2.811144 5.281042 4.253645 6.690016 5.283333 7.817321 6.691919 9.189402 7.820264 10.387750 11.728029 3.095576 2.535876 1.775669 0.000000 7.788491 2.179993 2.810413 1.110217 4.253457 2.179878 5.282016 2.810278 6.691211 4.252732 7.825750 5.273745 9.208668 6.674425 10.381935 7.814762 9.215723 2.535910 3.095657 2.581839 3.132487 0.000000 7.856656 2.179937 2.810982 1.110239 4.253356 2.179981 5.282687 2.809395 6.691212 4.252225 7.826566 5.273848 9.208745 6.672084 10.382777 7.827869 9.177601 3.095562 2.535372 3.134466 2.581818 1.775580 0.000000 11.996810 2.812542 2.180223 4.254368 1.110333 5.285487 2.180160 6.691997 2.811879 7.829623 4.254602 9.204758 5.284996 10.376727 6.688434 11.748451 12.948558 3.136534 2.583938 3.095637 2.535314 4.788148 4.446096 0.000000 11.952023 2.811672 2.180121 4.254187 1.110322 5.284558 2.180143 6.691941 2.812478 7.829031 4.254428 9.204164 5.285586 10.377379 6.688293 11.739110 12.974774 2.583798 3.134095 2.535895 3.095529 4.447047 4.787901 1.775864 0.000000 7.030958 2.812189 4.253943 2.179949 5.285268 1.110355 6.692286 2.180434 7.830128 2.812065 9.210220 4.250671 10.394174 5.270406 11.751127 6.668775 7.850734 2.583683 3.136506 4.445578 4.787811 2.534845 3.095459 5.465682 5.167481 0.000000 7.107929 2.811058 4.253623 2.179923 5.284065 1.110398 6.691944 2.180579 7.829004 2.812262 9.209968 4.252139 10.393119 5.268500 11.750888 6.685406 7.807030 3.133614 2.583251 4.787444 4.446566 3.095375 2.535831 5.167188 5.462355 1.776134 0.000000 12.935836 4.253455 2.811155 5.282644 2.180032 6.690924 1.110295 7.825203 2.180088 9.207345 2.810786 10.380253 4.254283 11.736477 5.275826 12.948881 14.314571 4.445987 4.788016 2.581873 3.134639 5.163711 5.461657 3.095638 2.535394 6.814994 7.042844 0.000000 12.976571 4.253722 2.810712 5.282240 2.180095 6.691246 1.110299 7.824695 2.180030 9.207393 2.811548 10.380221 4.254253 11.735421 5.276539 12.956795 14.290318 4.788214 4.447292 3.132665 2.582160 5.459532 5.163978 2.535997 3.095668 7.043469 6.816187 1.775651 0.000000 5.226135 4.253758 5.282273 2.810687 6.691430 2.180271 7.825666 1.109957 9.208556 2.179255 10.388597 2.800758 11.754450 4.237421 12.952648 5.269538 6.704089 4.447551 4.788363 5.164049 5.459469 2.582211 3.132481 7.043875 6.816883 2.536156 3.096079 7.745920 7.945761 0.000000 5.329472 4.252639 5.281575 2.810214 6.690085 2.180051 7.824941 1.110043 9.207201 2.179748 10.387947 2.803277 11.753114 4.235423 12.952007 5.290913 6.653279 4.787503 4.445553 5.460498 5.162504 3.133530 2.580687 6.814634 7.042558 3.095836 2.536170 7.946562 7.744662 1.775107 0.000000 14.476464 5.284672 4.254265 6.692434 2.811708 7.829258 2.180225 9.209437 1.110357 10.392825 2.180165 11.749839 2.812432 12.948768 4.251126 14.300071 15.547489 5.167576 5.463026 4.447024 4.788054 6.816397 7.043355 3.134191 2.583778 7.751257 7.950378 2.536044 3.095621 9.300570 9.466693 0.000000 14.513568 5.285776 4.254549 6.692821 2.812618 7.830425 2.180306 9.209766 1.110367 10.393757 2.180179 11.750598 2.811623 12.948699 4.250976 14.308048 15.526044 5.465858 5.168044 4.788229 4.446323 7.043719 6.815652 2.584107 3.136536 7.953893 7.751293 3.095721 2.535371 9.468323 9.298498 1.775895 0.000000 4.882159 5.282118 6.689645 4.251566 7.826811 2.809564 9.207344 2.178981 10.390885 1.110632 11.753871 2.184839 12.962797 2.797937 14.307933 4.249173 5.256522 5.461325 5.165010 7.040809 6.813170 4.785744 4.443706 7.748945 7.948921 3.133734 2.581762 9.465017 9.297350 3.094251 2.534326 10.483219 10.333047 0.000000 4.770015 5.282399 6.689553 4.251387 7.827260 2.809356 9.207252 2.178991 10.391346 1.110696 11.753704 2.182668 12.963245 2.802158 14.307748 4.223578 5.321790 5.164996 5.462498 6.812644 7.040447 4.443572 4.785154 7.950771 7.748792 2.581313 3.133614 9.296360 9.464982 2.533968 3.094659 10.332567 10.485523 1.776655 0.000000 15.515625 6.693089 5.284872 7.828112 4.255317 9.209968 2.813098 10.389847 2.181036 11.754897 1.110343 12.952843 2.179803 14.297267 2.802052 15.525592 16.881206 6.817134 7.045372 5.165848 5.463989 7.747685 7.949944 4.789728 4.447675 9.300697 9.469103 2.583976 3.136505 10.329893 10.481250 2.536194 3.096366 11.957892 11.824600 0.000000 15.549409 6.693396 5.284370 7.827705 4.255481 9.210340 2.812471 10.389397 2.181067 11.755072 1.110348 12.952789 2.179663 14.296537 2.802493 15.532198 16.860775 7.045485 6.818771 5.461454 5.166278 7.947571 7.748095 4.449060 4.789717 9.469705 9.302066 3.134186 2.584118 10.480358 10.328777 3.096377 2.536867 11.825896 11.957905 1.775741 0.000000 2.891001 6.689998 7.822476 5.279379 9.206223 4.254218 10.384990 2.808674 11.751449 2.184872 12.955762 1.107613 14.310375 2.172627 15.523764 2.835995 4.203984 7.042722 6.817818 7.941368 7.741835 5.454231 5.160042 9.299910 9.466053 4.789118 4.452630 10.474487 10.323975 3.124094 2.579404 11.956395 11.825452 2.549149 3.100368 13.028933 12.908074 0.000000 2.696279 6.697895 7.831661 5.288583 9.214692 4.260725 10.394114 2.818040 11.760162 2.187295 12.964777 1.106461 14.319220 2.169918 15.532740 2.790547 4.275361 6.823428 7.050639 7.751445 7.951369 5.169611 5.465402 9.474730 9.306928 4.454272 4.795944 10.333312 10.484064 2.587404 3.139217 11.833006 11.965597 3.103171 2.543949 12.917281 13.038038 1.765206 0.000000 17.015916 7.826825 6.690089 9.207540 5.282126 10.390576 4.252000 11.752950 2.809113 12.961898 2.178287 14.306436 1.109317 15.521631 2.182375 16.865284 18.120719 7.748819 7.948418 6.814140 7.041160 9.297765 9.465194 5.460431 5.165022 10.332499 10.482233 4.445125 4.785914 11.824395 11.955001 2.581244 3.131540 13.034370 12.913807 2.533806 3.093411 14.476691 14.376822 0.000000 17.046977 7.827518 6.689978 9.207512 5.282705 10.391328 4.251795 11.752888 2.809614 12.962474 2.178231 14.306731 1.109332 15.521371 2.182413 16.871717 18.102107 7.950842 7.748940 7.040897 6.813047 9.465091 9.296650 5.165004 5.462706 10.485278 10.332188 4.785762 4.443799 11.956246 11.821910 3.133717 2.580897 12.913939 13.036369 3.093473 2.533034 14.368378 14.485634 1.774565 0.000000 3.087283 7.813891 9.196761 6.680079 10.378098 5.268861 11.742478 4.244965 12.950115 2.796329 14.301952 2.188484 15.526048 1.112459 16.862953 2.141582 2.891672 7.736517 7.931724 9.291014 9.453678 6.810136 7.030194 10.467908 10.320294 5.152887 5.441281 11.815738 11.944458 4.446749 4.778137 12.904063 13.022999 3.109156 2.571720 14.363145 14.469483 3.098773 2.553040 15.485299 15.584377 0.000000 3.217249 7.850980 9.229618 6.711258 10.414895 5.306376 11.776233 4.271683 12.986764 2.833067 14.336312 2.199441 15.562603 1.110459 16.897667 2.157645 2.739261 7.976096 7.772968 9.487027 9.316433 7.061698 6.830588 10.356882 10.509706 5.489653 5.189753 11.978471 11.844209 4.803137 4.457883 13.063032 12.940968 2.608036 3.163651 14.503993 14.393554 2.548403 3.103176 15.623787 15.521847 1.762634 0.000000 18.156500 9.241787 7.860106 10.422775 6.723756 11.787614 5.316138 12.992375 4.283325 14.345921 2.841993 15.559785 2.197799 16.894885 1.106535 18.140687 19.465122 9.500207 9.332625 7.980617 7.781007 10.513243 10.362824 6.847173 7.074218 11.991733 11.859162 5.494004 5.198847 13.065445 12.943507 4.814452 4.473462 14.403621 14.512639 3.162505 2.614734 15.522807 15.632947 3.108388 2.548677 17.042251 16.983072 0.000000 19.070938 9.946402 8.673600 11.251111 7.364082 12.528909 6.100332 13.829887 4.782586 15.111168 3.540587 16.404065 2.205440 17.677474 1.105699 18.983316 20.270852 10.024373 10.023921 8.790759 8.791021 11.341165 11.341374 7.467846 7.468389 12.591423 12.590522 6.266652 6.266639 13.903760 13.902535 4.941102 4.940199 15.161169 15.161517 3.819373 3.819073 16.469237 16.478240 2.531976 2.531207 17.724943 17.760934 1.787544 0.000000 18.128359 9.242112 7.861278 10.423883 6.724139 11.787903 5.317368 12.993516 4.283659 14.346380 2.843042 15.560599 2.197810 16.896126 1.106529 18.135752 19.483555 9.331524 9.500696 7.781277 7.983926 10.363115 10.516398 7.074695 6.846196 11.858407 11.991766 5.199405 5.497153 12.945323 13.067089 4.472756 4.814591 14.513254 14.402865 2.615435 3.164994 15.624890 15.532711 2.547823 3.108404 16.952064 17.077793 1.785535 1.787544 0.000000 3.020787 10.538918 11.857589 9.304774 13.106571 7.981570 14.421272 6.775420 15.679537 5.448689 16.991183 4.317402 18.255566 3.013975 19.558487 2.161313 1.108043 10.699559 10.484123 12.056323 11.864974 9.557262 9.314703 13.063136 13.236350 8.192188 7.908849 14.584582 14.427095 7.117643 6.790201 15.788352 15.643865 5.342023 5.753828 17.131169 16.997437 4.341815 4.827520 18.346612 18.222302 3.519460 2.771997 19.601349 20.446238 19.718679 0.000000 2.590266 11.207459 12.483247 9.901765 13.787169 8.629895 15.065228 7.321739 16.368047 6.057182 17.647764 4.749876 18.949680 3.514362 20.224062 2.171303 1.101413 11.284051 11.314331 12.530965 12.557558 9.962452 9.996014 13.874801 13.849940 8.728472 8.767973 15.104213 15.126468 7.403125 7.450009 16.421264 16.442577 6.252887 6.197930 17.682189 17.701254 4.942301 4.864470 18.993298 19.011409 3.750173 3.802201 20.308980 21.136316 20.292990 1.790360 0.000000 3.265562 10.344468 11.730413 9.187940 12.918493 7.777069 14.287677 6.677701 15.495866 5.226303 16.853221 4.263626 18.075107 2.753688 19.417747 2.190509 1.104959 10.320652 10.365097 11.864826 11.902998 9.359707 9.407816 12.935778 12.899722 7.744970 7.803917 14.397551 14.429441 6.911853 6.978214 15.480410 15.511046 5.266677 5.179405 16.947477 16.974858 4.720231 4.612148 18.059457 18.085607 2.644695 2.795446 19.560342 20.277668 19.536943 1.780364 1.809074 0.000000 C16H32O 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 0 208.17059999999992 AuxInfo=1/0/N:15,17,13,11,9,7,5,3,2,4,6,8,10,12,14,16,1/CRV:16.3,17.1/rA:49O1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.7678402 0.0554042 0.0548969 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 67614 LenC2= 9511 LenP2D= 29322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 204 205 207 207 208 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -702.625628769024 -702.816497540518 -0.190868771495 -703.021721697119 -0.205224156601 -701.960618469062 1.061103228057 -703.032794819754 -1.072176350692 -703.151093602467 -0.118298782713 -703.151423737162 -0.000330134695 -703.151517206090 -0.000093468928 -703.151360703906 0.000156502184 -703.151359931831 0.000000772075 -703.151360971815 -0.000001039983 -703.151361002431 -0.000000030616 -703.151361011231 -0.000000008800 -703.151361011430 -0.000000000199 -703.151361011418 0.000000000012 -703.151361011 15 6.991864901912e+02 -3.771489781628e+03 1.299473923458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676204. IVT= 186124 IEndB= 186124 NGot= 939524096 MDV= 561336713 LenX= 561336713 LenY= 561281516 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= 27495 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= 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384504382. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.65D+02 4.62D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 4.66D+01 2.39D+00. 147 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.71D-02 1.92D-02. 145 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.12D-05 1.36D-03. 50 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.14D-09 3.83D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.34D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 639 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.977 2.366 157.978 -1.036 -0.588 139.234 263.642 -0.569 284.963 -1.397 -4.095 248.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2538S Wed May 3 09:05:01 2017 -18.75286 -9.98937 -9.90581 -9.90019 -9.88862 -9.88817 -9.88423 -9.88415 -9.88361 -9.88247 -9.88218 -9.88172 -9.88161 -9.88147 -9.88139 -9.88129 -9.87614 -0.94806 -0.73224 -0.72520 -0.71412 -0.69914 -0.68274 -0.66583 -0.64353 -0.61575 -0.58464 -0.55318 -0.52581 -0.51218 -0.50939 -0.50402 -0.50246 -0.46783 -0.43155 -0.42423 -0.41484 -0.41028 -0.40203 -0.38915 -0.38614 -0.37678 -0.37232 -0.36902 -0.36103 -0.35480 -0.35138 -0.33843 -0.33803 -0.33439 -0.32187 -0.31477 -0.30743 -0.30414 -0.30177 -0.29338 -0.29068 -0.28185 -0.28125 -0.27548 -0.27418 -0.27253 -0.27160 -0.27008 -0.26782 -0.26725 -0.24554 -0.19703 -0.06030 0.07811 0.08365 0.08794 0.08860 0.09095 0.09412 0.10483 0.11198 0.11406 0.12096 0.12734 0.13468 0.13849 0.14135 0.14809 0.14938 0.15114 0.15443 0.15642 0.15826 0.16220 0.16966 0.17038 0.17658 0.17870 0.18139 0.18249 0.18553 0.19194 0.19546 0.19820 0.19950 0.20155 0.20399 0.20527 0.21022 0.22021 0.22305 0.23102 0.23402 0.23726 0.24222 0.24551 0.24915 0.25008 0.25298 0.26064 0.26362 0.27215 0.28095 0.28221 0.28413 0.29829 0.30275 0.30849 0.31076 0.31220 0.31410 0.31671 0.32777 0.33222 0.33549 0.34925 0.35970 0.36290 0.37039 0.38223 0.38378 0.39169 0.39468 0.39583 0.41739 0.42292 0.42699 0.44234 0.44564 0.45872 0.46261 0.46798 0.48678 0.49325 0.49725 0.50787 0.51256 0.51702 0.52171 0.53147 0.53712 0.55309 0.55879 0.56210 0.57705 0.59791 0.65145 0.65930 0.72708 0.76395 0.77603 0.83501 0.84433 0.85593 0.86403 0.88726 0.89455 0.90219 0.92430 0.94286 0.95701 0.95958 0.96626 0.98155 0.98328 0.99516 0.99658 1.00756 1.00951 1.02942 1.03093 1.03588 1.06403 1.07360 1.08650 1.08859 1.09990 1.11292 1.11659 1.12166 1.13416 1.15364 1.15644 1.16806 1.17741 1.17985 1.18479 1.18662 1.18849 1.20159 1.22671 1.23241 1.25091 1.28948 1.34544 1.35521 1.40244 1.46107 1.52347 1.58039 1.62580 22.42379 22.49272 22.53147 22.56037 22.58189 22.60190 22.61380 22.62214 22.64112 22.65769 22.67152 22.68217 22.68960 22.69579 22.69760 22.69815 41.52421 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 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 H H -0.212134 -0.386323 -0.385759 -0.386155 -0.385018 -0.385058 -0.381817 -0.385830 -0.373024 -0.371536 -0.353205 -0.371078 -0.356849 -0.499112 -0.696679 0.217285 -0.771423 0.193260 0.193034 0.193746 0.193550 0.194528 0.194047 0.192642 0.192730 0.192698 0.192225 0.191949 0.191849 0.196716 0.195397 0.189180 0.189118 0.188971 0.187914 0.187644 0.187564 0.210326 0.223552 0.194652 0.194594 0.234373 0.228016 0.209618 0.214755 0.209676 0.239409 0.255298 0.230684 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 O C C C C C C C C C C C C C C C C -0.212134 -0.000030 0.001536 0.002420 0.000354 -0.000135 0.001981 0.006283 0.005274 0.005350 0.022004 0.062800 0.032397 -0.036722 -0.062630 0.217285 -0.046031 0.00000 1.08490520e-01 -1.19981277e+00 1.28379356e-01 2.38977135e+02 2.36593678e+00 1.57978495e+02 -1.03639151e+00 -5.87696710e-01 1.39233797e+02 -13.3861 -6.0241 -0.0022 0.0013 0.0019 4.0025 9.6974 18.0179 21.1581 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 9.1750 17.7500 20.2935 30.9582 40.3771 51.2344 57.0390 69.2312 84.1890 95.7580 99.9530 101.2659 115.8893 128.7343 132.2190 138.8730 150.2998 153.9829 157.3542 224.0928 229.6696 255.3486 298.8088 357.8288 374.0501 436.6370 442.7904 462.7739 496.0903 498.7412 582.4325 712.8446 718.8818 719.8626 723.4682 732.8777 750.9942 778.3637 811.7065 821.6791 856.2466 886.8159 899.6279 936.6145 943.3684 973.4852 977.1225 984.3804 1004.9268 1007.5492 1023.0233 1033.6137 1041.5129 1056.7744 1068.1211 1079.0390 1080.6745 1081.5926 1082.3384 1093.5660 1123.1949 1123.4810 1165.4038 1180.0189 1194.8643 1197.9568 1215.3767 1222.6242 1237.3374 1245.2310 1258.0627 1266.6898 1274.6381 1276.7593 1281.7976 1285.2284 1288.7015 1290.9975 1293.2096 1298.1098 1298.2244 1309.5703 1327.5512 1342.2092 1350.4709 1351.8546 1353.6032 1355.5721 1357.9967 1368.1012 1386.9704 1428.3513 1443.8214 1456.6463 1458.2634 1458.4573 1460.4994 1461.1024 1463.1051 1463.7374 1467.0939 1471.4306 1475.8910 1476.6687 1480.3172 1484.1487 1487.0963 1488.7457 1635.7088 2947.1177 2947.9448 2948.1592 2949.1935 2950.0327 2950.7148 2951.1536 2953.4158 2957.1251 2961.0860 2964.5296 2967.6931 2971.0876 2979.5534 2980.5977 2982.3582 2984.9543 2988.4360 2990.9418 2994.1191 2996.2724 3001.3821 3010.5489 3019.9512 3028.8508 3036.6600 3042.5868 3056.1733 3066.2889 3067.6316 3070.0525 3118.4231 4.0086 3.5590 2.4176 3.6285 1.7174 3.9859 3.1521 1.6168 2.2069 2.1725 2.1187 1.3516 2.2046 1.8332 4.7459 2.1196 1.9883 2.0609 3.6542 3.5999 1.1155 4.1583 3.2540 3.6458 3.0603 2.9593 3.0878 2.1472 2.9276 3.0703 4.0015 1.1067 1.0575 1.0666 1.0862 1.1202 1.1628 1.2083 1.4410 2.4703 1.2612 1.9074 1.2493 1.5794 1.5406 1.2817 4.0942 4.7536 1.2520 3.0591 3.6897 1.0669 3.3282 3.0402 2.7806 2.0882 2.4008 2.2482 2.1283 2.9153 2.0661 2.2246 1.9601 1.9317 1.6709 1.3169 1.4916 1.3525 1.3763 1.3504 1.2925 1.3447 1.1900 1.0254 1.0627 1.1005 1.3171 1.1223 1.1011 1.1182 1.1095 1.3964 1.4484 1.5071 1.6658 1.6424 1.6850 1.6371 1.7021 1.2405 1.2166 1.0915 1.0665 1.0581 1.0735 1.0730 1.0718 1.0695 1.0619 1.0743 1.0837 1.0859 1.0815 1.0482 1.0893 1.0927 1.0953 1.0947 7.7715 1.0589 1.0583 1.0585 1.0587 1.0593 1.0595 1.0600 1.0594 1.0593 1.0589 1.0584 1.0585 1.0364 1.0383 1.0959 1.0964 1.0971 1.0947 1.0705 1.0958 1.0948 1.1025 1.1040 1.1049 1.1051 1.1049 1.1045 1.1030 1.0950 1.1007 1.0993 1.1005 0.0002 0.0007 0.0006 0.0020 0.0016 0.0062 0.0060 0.0046 0.0092 0.0117 0.0125 0.0082 0.0174 0.0179 0.0489 0.0241 0.0265 0.0288 0.0533 0.1065 0.0347 0.1597 0.1712 0.2750 0.2523 0.3324 0.3567 0.2709 0.4245 0.4500 0.7998 0.3313 0.3220 0.3256 0.3350 0.3545 0.3864 0.4313 0.5594 0.9827 0.5448 0.8838 0.5957 0.8163 0.8078 0.7156 2.3031 2.7139 0.7449 1.8297 2.2752 0.6716 2.1271 2.0004 1.8691 1.4325 1.6519 1.5496 1.4690 2.0541 1.5357 1.6543 1.5685 1.5847 1.4055 1.1135 1.2982 1.1911 1.2415 1.2337 1.2053 1.2712 1.1392 0.9848 1.0287 1.0710 1.2888 1.1020 1.0849 1.1102 1.1018 1.4110 1.5040 1.5997 1.7900 1.7685 1.8190 1.7725 1.8494 1.3680 1.3789 1.3120 1.3099 1.3227 1.3450 1.3448 1.3470 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