Gaussian 09 GINC-KIMIK2032 CBGUSER 000115831 EM64L-G09RevD.01 29-Aug-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:14,12,13,9,17,16,15,8,11,10,7,4,6,3,2,5,1/E:(2,3)/CRV:5.3,6.3/rA:45OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s6s7;s2;s5;s5;s3;s3;s6;s10;s11;s15s16;s4;s4;s7;s7;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15055.inp" -scrdir="/scratch/" chk=000115831.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 000115831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 5 43 4 5 7 9 4 6 12 13 18 19 10 11 8 14 22 8 20 21 23 24 25 26 27 15 28 29 16 30 31 32 33 34 35 36 37 38 39 40 17 41 42 17 44 45 1.4321 0.971 1.5487 1.5296 1.5399 1.5393 1.5572 1.561 1.5502 1.542 1.0981 1.0979 1.5365 1.5411 1.5381 1.5344 1.0998 1.526 1.0963 1.0971 1.0977 1.0953 1.0934 1.0888 1.0943 1.5334 1.0949 1.0918 1.5027 1.0915 1.0972 1.0947 1.0958 1.0964 1.0959 1.0908 1.0962 1.0934 1.0959 1.0946 1.4983 1.0966 1.0964 1.3398 1.0864 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 7 4 4 4 6 6 12 2 2 2 3 3 18 1 1 1 2 2 10 3 3 3 8 8 14 2 2 2 8 8 20 6 6 6 7 7 23 2 2 2 25 25 26 5 5 5 15 15 28 5 5 5 16 16 30 3 3 3 32 32 33 3 3 3 35 35 36 6 6 6 38 38 39 10 10 10 17 17 41 11 11 17 15 15 16 1 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 43 5 7 9 7 9 9 6 12 13 12 13 13 3 18 19 18 19 19 2 10 11 10 11 11 8 14 22 14 22 22 8 20 21 20 21 21 7 23 24 23 24 24 25 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 17 44 44 16 45 45 109.1634 108.1396 110.2033 112.3096 108.5226 106.7223 110.7785 109.8064 106.6973 111.3151 109.7954 112.4826 106.5256 117.6378 110.1112 109.1128 107.979 105.9501 105.299 107.4885 109.0811 107.9033 111.0564 110.4117 110.7798 112.3203 114.2254 107.4618 109.1163 106.7466 106.5255 113.5036 111.048 111.1559 106.5698 107.4754 106.7342 111.9141 109.3185 110.7175 108.2428 110.5829 105.8442 110.4389 116.1714 112.9119 103.2498 104.6758 108.3692 112.0208 112.0155 113.3245 105.5661 105.8644 107.5351 113.4908 113.9537 110.0107 105.0442 106.2346 107.6224 112.0271 111.3346 110.9285 107.5797 107.1345 107.6139 111.157 112.8576 111.3077 107.8968 106.8453 106.4636 111.7189 110.3144 111.8199 107.0357 108.4049 107.3301 113.17 110.1348 108.9266 108.5563 109.2112 106.631 123.4099 117.4799 119.1097 123.1807 117.5898 119.2294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 43 43 43 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 7 7 7 6 6 6 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 14 14 14 22 22 22 3 3 3 8 8 8 22 22 22 2 2 2 20 20 20 21 21 21 5 5 5 28 28 28 29 29 29 5 5 30 30 31 31 10 10 41 41 42 42 11 11 44 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 2 10 11 3 18 19 3 18 19 3 18 19 1 10 11 1 10 11 1 10 11 8 20 21 8 20 21 8 20 21 25 26 27 25 26 27 25 26 27 2 18 19 2 18 19 2 18 19 8 14 22 8 14 22 8 14 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 7 23 24 7 23 24 7 23 24 38 39 40 38 39 40 38 39 40 6 23 24 6 23 24 6 23 24 17 41 42 17 41 42 17 41 42 17 44 17 44 17 44 16 45 16 45 16 45 15 45 15 45 171.9767 -67.52 52.8947 165.4225 -70.3288 44.7757 46.9479 171.1966 -73.6989 -77.0801 47.1686 162.2731 -56.9975 -176.2445 60.464 62.5424 -56.7046 -179.996 -178.0305 62.7225 -60.569 -49.9922 -170.0301 71.3017 -168.2317 71.7304 -46.9379 74.9163 -45.1216 -163.7898 76.7166 -166.1747 -40.0939 -164.9461 -47.8374 78.2434 -46.9911 70.1176 -163.8015 -47.3636 -172.6722 74.9163 -166.2996 68.3918 -44.0197 77.8635 -47.4452 -159.8567 50.3721 175.3262 -66.7357 167.3848 -67.6611 50.277 -74.1819 50.7722 168.7102 -175.3371 64.1453 -55.6683 65.7198 -54.7979 -174.6115 -56.3345 -176.8521 63.3343 45.4944 -75.8874 164.473 169.2138 47.8319 -71.8077 -70.4481 168.1701 48.5305 61.7586 -56.6509 -178.5383 -179.9529 61.6376 -60.2498 -56.8729 -175.2825 62.8301 -77.8466 161.9695 41.0154 164.9479 44.764 -76.1901 41.496 -78.6879 160.358 -56.5004 -176.4066 67.3683 175.784 55.8778 -60.3473 61.0335 -58.8727 -175.0978 56.6116 175.5409 -65.0947 -176.7533 -57.8241 61.5404 -61.86 57.0692 176.4337 56.5387 177.0728 -67.4054 179.0868 -60.379 55.1427 -66.7951 53.739 169.2607 42.5322 -79.1766 164.2093 164.7013 42.9924 -73.6217 -81.4507 156.8404 40.2263 -13.1772 166.5373 111.9374 -68.3481 -134.1859 45.5286 -13.542 166.3455 109.0487 -71.0638 -135.0591 44.8284 -1.4347 178.6795 178.8552 -1.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 11762 LenP2D= 38553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.32D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00231 0.00240 0.00311 0.00419 0.00510 0.00546 0.00583 0.00692 0.00809 0.01038 0.01278 0.01368 0.01797 0.01977 0.02120 0.03007 0.03567 0.03618 0.03754 0.03933 0.04228 0.04408 0.04457 0.04624 0.04783 0.04859 0.04940 0.05024 0.05156 0.05183 0.05316 0.05341 0.05366 0.05466 0.05478 0.05488 0.05516 0.05550 0.05562 0.05752 0.06014 0.06386 0.06647 0.07211 0.07382 0.08171 0.08296 0.08323 0.08503 0.08661 0.09138 0.09326 0.09395 0.09765 0.09779 0.10329 0.11750 0.12952 0.13727 0.14513 0.14845 0.15419 0.15585 0.15930 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16047 0.16058 0.16156 0.16993 0.17932 0.18165 0.19417 0.20592 0.21967 0.25133 0.26206 0.26888 0.27542 0.27671 0.27819 0.27854 0.28202 0.28528 0.28597 0.28899 0.29253 0.30019 0.31306 0.32074 0.32221 0.33699 0.33900 0.33941 0.33959 0.34005 0.34030 0.34055 0.34084 0.34106 0.34113 0.34132 0.34136 0.34153 0.34166 0.34232 0.34281 0.34311 0.34327 0.34415 0.34516 0.34520 0.34677 0.34962 0.35220 0.35275 0.35325 0.36448 0.37249 0.52847 0.55465 RFO step: Lambda=-4.27589454D-07. 1 2 3 0.00183111 0.00000174 0.00000000 0.00000104 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 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1.88982 1.93895 1.99207 1.85117 1.92931 1.86416 1.88107 1.97984 1.91479 1.89011 1.90240 1.90295 1.87061 1.96116 1.90156 1.91531 1.89962 1.93486 1.84748 1.93348 1.94789 1.95657 1.86562 1.86801 1.88804 1.94928 1.92411 1.90433 1.90953 1.89370 1.88139 1.96165 1.92496 1.90529 1.91122 1.90350 1.85397 1.95122 1.93731 1.92909 1.88669 1.87552 1.88133 1.92602 1.97325 1.93267 1.87926 1.87648 1.87244 1.96041 1.92375 1.94247 1.87615 1.88346 1.87420 1.95538 1.92295 1.91208 1.91959 1.91032 1.83997 2.15793 2.03893 2.08620 2.14159 2.05360 2.08799 2.85480 -1.30017 0.73785 2.85319 -1.26377 0.74357 0.78783 2.95406 -1.32178 -1.32823 0.83799 2.84533 -1.09927 3.12102 0.95035 0.96635 -1.09655 3.01596 3.05813 0.99523 -1.17544 -0.83256 -2.96456 1.28233 -2.88567 1.26551 -0.77078 1.30630 -0.82571 -2.86200 1.14532 -3.06121 -0.94007 -3.05220 -0.97554 1.14560 -0.96585 1.11081 -3.05124 -0.83197 -3.01522 1.26911 -2.89615 1.20378 -0.79507 1.34526 -0.83799 -2.83684 0.90147 3.09711 -1.11782 2.92255 -1.16500 0.90325 -1.28266 0.91297 2.98123 -3.07718 1.09781 -0.98879 1.15069 -0.95750 -3.04410 -0.97521 -3.08340 1.11318 0.80117 -1.30463 2.87677 2.95203 0.84624 -1.25555 -1.22682 2.95057 0.84878 0.93892 -1.18787 3.03238 2.97286 0.84607 -1.21687 -1.09196 3.06444 1.00150 -1.22384 2.92123 0.89051 3.03419 0.89607 -1.13465 0.81240 -1.32572 2.92674 -1.03113 -3.13771 1.13011 3.02192 0.91534 -1.10003 0.98011 -1.12647 3.14135 0.96928 3.06089 -1.14478 -3.11322 -1.02160 1.05592 -1.08188 1.00973 3.08725 1.00519 3.11288 -1.14514 -3.13912 -1.03143 0.99374 -1.10248 1.00521 3.03038 0.78593 -1.35712 2.90947 2.92110 0.77806 -1.23854 -1.31376 2.82637 0.80978 -0.27917 2.84499 1.86669 -1.29233 -2.39454 0.72962 -0.21837 2.91800 1.92658 -1.22023 -2.34293 0.79345 -0.03710 3.10981 3.12237 -0.01390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000024 0.007375 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.629700e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 5 43 4 5 7 9 4 6 12 13 18 19 10 11 8 14 22 8 20 21 23 24 25 26 27 15 28 29 16 30 31 32 33 34 35 36 37 38 39 40 17 41 42 17 44 45 1.4951 0.9923 1.566 1.5891 1.5629 1.554 1.5681 1.5704 1.5567 1.5558 1.1097 1.1078 1.5573 1.5564 1.5485 1.5461 1.1132 1.5435 1.1081 1.1057 1.1089 1.1096 1.1014 1.1047 1.1061 1.548 1.104 1.1062 1.5214 1.1083 1.1062 1.1053 1.1066 1.1073 1.1068 1.1035 1.1057 1.105 1.1066 1.1061 1.5176 1.1101 1.1078 1.361 1.0989 1.0989 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 4 4 4 5 5 7 4 4 4 6 6 12 2 2 2 3 3 18 1 1 1 2 2 10 3 3 3 8 8 14 2 2 2 8 8 20 6 6 6 7 7 23 2 2 2 25 25 26 5 5 5 15 15 28 5 5 5 16 16 30 3 3 3 32 32 33 3 3 3 35 35 36 6 6 6 38 38 39 10 10 10 17 17 41 11 11 17 15 15 16 1 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 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107.788 110.3494 113.0711 110.7342 107.6749 107.5089 107.277 112.323 110.2231 111.3045 107.4903 107.9145 107.3779 112.0377 110.1994 109.5475 109.9679 109.4507 105.4224 123.6384 116.8392 119.5149 122.6999 117.6638 119.6356 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 43 43 43 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 7 7 7 6 6 6 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 14 14 14 22 22 22 3 3 3 8 8 8 22 22 22 2 2 2 20 20 20 21 21 21 5 5 5 28 28 28 29 29 29 5 5 30 30 31 31 10 10 41 41 42 42 11 11 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 10 11 3 18 19 3 18 19 3 18 19 1 10 11 1 10 11 1 10 11 8 20 21 8 20 21 8 20 21 25 26 27 25 26 27 25 26 27 2 18 19 2 18 19 2 18 19 8 14 22 8 14 22 8 14 22 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 7 23 24 7 23 24 7 23 24 38 39 40 38 39 40 38 39 40 6 23 24 6 23 24 6 23 24 17 41 42 17 41 42 17 41 42 17 44 17 44 17 44 16 45 16 45 16 45 15 45 15 163.6518 -74.4269 42.3144 163.4529 -72.4335 42.5737 45.0857 169.1993 -75.7935 -76.123 47.9907 162.9978 -62.8774 178.9318 54.5765 55.518 -62.6728 172.9719 175.3255 57.1347 -67.2206 -47.6816 -169.827 73.5019 -165.3773 72.4774 -44.1938 74.8386 -47.3068 -163.9779 65.611 -175.4181 -53.853 -174.8541 -55.8832 65.6819 -55.343 63.6279 -174.807 -47.6147 -172.7038 72.7841 -165.881 69.0299 -45.4821 77.1318 -47.9573 -162.4694 51.6398 177.4325 -64.0667 167.4447 -66.7626 51.7382 -73.5122 52.2805 170.7813 -176.3197 62.8928 -56.6623 65.911 -54.8765 -174.4316 -55.8758 -176.6633 63.7816 45.9111 -74.7498 164.8256 169.1572 48.4963 -71.9283 -70.2918 169.0474 48.6227 53.7797 -68.071 173.7387 170.3294 48.4787 -69.7116 -62.5556 175.5937 57.4034 -70.0837 167.4182 51.0444 173.841 51.3429 -65.0309 46.5613 -75.9368 167.6894 -59.1012 -179.7896 64.742 173.1338 52.4454 -63.023 56.1407 -64.5477 179.9839 55.5133 175.3478 -65.62 -178.4059 -58.5714 60.4608 -62.0084 57.8261 176.8583 57.6076 178.3589 -65.6085 -179.8557 -59.1044 56.9282 -63.1646 57.5866 173.6192 45.0095 -77.7752 166.6734 167.3555 44.5708 -70.9805 -75.3068 161.9085 46.3571 -16.0237 162.9746 106.9255 -74.0761 -137.2351 41.7632 -12.4859 167.2162 110.4298 -69.868 -134.2055 45.4967 -2.1213 178.1822 178.9058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 208.17059999999992 AuxInfo=1/0/N:14,12,13,9,17,16,15,8,11,10,7,4,6,3,2,5,1/E:(2,3)/CRV:5.3,6.3/rA:45OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s6s7;s2;s5;s5;s3;s3;s6;s10;s11;s15s16;s4;s4;s7;s7;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388921 0.000000 4.138145 2.657201 0.000000 2.793849 1.548708 1.557181 0.000000 1.432089 1.529554 3.929940 2.492595 0.000000 4.365858 3.029030 1.560996 2.551237 4.333499 0.000000 2.855972 1.539890 3.020861 2.533176 2.491442 2.539009 0.000000 4.163978 2.564019 2.574170 2.942066 3.869811 1.538145 1.525992 0.000000 3.719891 1.539334 3.347526 2.564765 2.462523 3.870941 2.534294 3.200318 0.000000 2.418756 2.527676 5.157207 3.873835 1.536503 5.276618 2.915189 4.401705 2.943642 0.000000 2.404710 2.521622 4.469740 2.941873 1.541062 5.300708 3.869093 5.074640 2.909752 2.532949 0.000000 4.808375 3.930613 1.550249 2.493041 4.921122 2.545400 4.346581 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2.504948 3.099805 3.081254 1.770026 0.000000 4.639943 2.200518 3.151203 2.882397 3.535855 3.573463 2.755189 2.862440 1.101382 4.052163 4.182351 4.631099 2.774982 4.549876 5.573080 5.559876 6.094353 3.103537 3.908424 2.913591 3.814682 4.391617 3.813388 2.268407 0.000000 4.125743 2.213690 4.400003 3.549933 2.789049 4.697273 2.836803 3.695682 1.104731 2.672823 3.505873 5.822700 4.406031 5.902058 4.158987 4.570645 4.824706 3.749641 4.324639 2.523872 3.743852 5.241019 4.473307 3.399079 1.771978 0.000000 4.235226 2.220736 3.727877 2.811614 2.877681 4.608325 3.526912 4.165602 1.106116 3.488637 2.885709 4.914982 3.538466 5.812408 4.804551 4.204500 4.943699 2.497960 3.722931 3.747457 4.357210 5.196178 5.185952 3.881729 1.774710 1.790846 0.000000 2.788068 2.800926 5.384572 4.258545 2.198650 5.227617 2.691752 4.167887 3.272949 1.103957 3.492985 6.595046 6.103172 6.617185 2.179360 3.922791 3.477328 4.814383 4.380807 2.151071 2.782924 5.223632 4.541136 4.532635 4.067161 2.756906 3.979782 0.000000 3.427825 2.950505 5.629139 4.328234 2.185631 5.927721 3.634724 5.011555 2.790527 1.106237 2.721620 6.821822 6.049742 7.346193 2.169519 3.088006 2.902423 4.472813 4.663211 3.261103 4.027393 6.111251 5.659767 5.106812 3.791564 2.160456 3.043754 1.785648 0.000000 3.425228 2.817157 4.687861 3.247411 2.201675 5.644873 4.295684 5.385190 2.770682 2.901680 1.108280 5.475515 5.026935 7.069711 3.611970 2.160625 3.172021 2.746145 3.598155 4.588933 4.679522 5.848896 6.349948 5.486751 3.766808 3.100709 2.171260 3.862596 2.664126 0.000000 2.623075 2.906441 4.163782 2.672009 2.185791 5.153832 4.267883 5.290097 3.639308 3.477915 1.106223 4.536744 4.937522 6.607774 3.938546 2.153215 3.326664 2.245450 2.499851 4.890417 4.305964 5.077274 6.221119 5.685012 4.511458 4.236114 3.295828 4.341163 3.779534 1.771286 0.000000 5.886739 4.868681 2.218762 3.488411 5.988617 2.872593 5.102762 4.349003 5.553979 7.396674 6.314262 1.105349 2.730093 2.885594 8.501727 7.688504 8.581707 3.753373 3.620697 6.142037 5.268248 3.092288 5.017255 4.642409 5.221349 6.594672 5.722817 7.495260 7.775175 6.492345 5.627942 0.000000 4.482793 4.160812 2.209755 2.758660 4.914477 2.771079 4.428178 4.142981 5.258562 6.381758 5.260588 1.106648 3.489293 3.479639 7.271802 6.474151 7.291652 3.198130 2.352969 5.535586 4.277631 2.414406 4.802302 4.780585 5.262557 6.231861 5.473397 6.536464 6.948058 5.711014 4.509105 1.790601 0.000000 5.112208 4.250620 2.204221 2.698081 5.083102 3.528452 4.997732 4.745866 4.917090 6.592087 5.021823 1.107326 2.778148 4.183663 7.571345 6.339262 7.388923 2.506796 2.795061 6.037411 5.176037 3.678929 5.642985 5.035794 4.870230 6.000712 4.802296 6.941553 6.906014 5.166141 4.197326 1.783925 1.788732 0.000000 5.606218 3.642038 2.200673 2.746301 4.898137 3.542247 4.498185 4.104491 3.414261 6.082090 4.941501 2.832494 1.106757 4.124465 7.388439 6.438549 7.423336 2.397246 3.679631 5.239055 5.210924 4.342012 5.140727 3.787494 2.977358 4.473826 3.209053 6.365419 6.011326 4.581145 4.582641 3.182572 3.850930 2.652641 0.000000 5.586998 3.310614 2.232411 3.009645 4.850046 2.794787 3.621446 2.874302 2.924967 5.753529 5.388124 3.494376 1.103470 3.226528 7.224110 6.893756 7.618351 3.232832 4.022042 4.176382 4.516427 3.843861 3.803283 2.228837 2.044616 3.799583 3.251816 5.738403 5.685744 5.079028 5.312880 3.715458 4.378978 3.838710 1.784420 0.000000 6.352760 4.457903 2.204789 3.542728 5.909769 2.943913 4.753867 3.799141 4.457184 7.068682 6.289440 2.656242 1.105694 2.839014 8.435472 7.803445 8.669768 3.671153 4.308435 5.537559 5.395829 3.855994 4.602930 3.477110 3.747633 5.442819 4.613948 7.111083 7.139166 6.099813 5.909287 2.408640 3.690248 2.997978 1.784322 1.779024 0.000000 6.349149 5.206606 2.870629 4.326513 6.522471 2.215665 4.767914 3.522280 5.881206 7.667911 7.310556 2.829209 3.336705 1.104969 8.884906 8.695697 9.329662 5.011218 4.519800 5.652546 4.927543 2.543171 3.740890 3.831655 5.330276 6.733258 6.414631 7.438327 8.105627 7.531356 6.877191 2.241948 3.110925 3.843627 4.293069 3.802735 2.878339 0.000000 6.235437 5.115599 3.564667 4.746436 6.427429 2.190368 4.180471 2.778704 5.783481 7.282668 7.527913 4.105430 4.096298 1.106564 8.521878 8.845710 9.240908 5.655477 4.955847 4.834186 4.315429 2.485127 2.482486 3.162075 5.209542 6.401733 6.570680 6.808197 7.760348 7.792005 7.326556 3.846289 4.223306 5.176662 5.183028 4.121502 3.912637 1.783368 0.000000 6.497851 4.803934 2.933393 4.330034 6.319822 2.203795 4.280704 2.810331 5.064880 7.239618 7.205971 3.659584 2.778728 1.106146 8.629591 8.656155 9.225013 4.996749 4.886029 4.927713 4.793066 3.098697 3.053360 2.622892 4.272703 5.796574 5.691398 6.919332 7.489213 7.227567 6.999373 3.305830 4.235192 4.541946 3.862199 2.720348 2.404997 1.787860 1.783032 0.000000 2.738324 4.345102 6.729818 5.371254 2.970972 6.713144 4.499708 6.022012 5.168263 2.194391 3.657915 7.560237 7.731541 8.196094 1.110130 3.187795 2.164760 5.782843 5.033313 4.328706 4.065673 6.365618 6.363614 6.625354 6.125819 4.851371 5.558653 2.429797 3.077810 4.432852 4.389075 8.576367 7.217774 7.769008 7.859079 7.631080 8.740765 8.830127 8.379769 8.714977 0.000000 3.969326 4.809809 7.456057 6.056008 3.513691 7.573189 5.161819 6.684897 5.111871 2.184292 3.918195 8.461940 8.171053 9.044774 1.107841 3.308340 2.156424 6.285267 5.998939 4.733566 5.076456 7.453818 7.103090 7.033755 6.108736 4.511215 5.368123 2.586042 2.414582 4.305686 4.910505 9.479181 8.315980 8.572099 8.177814 7.908176 9.243435 9.769839 9.296468 9.379519 1.764600 0.000000 0.992338 3.303660 5.052657 3.671357 2.025263 5.301180 3.809832 5.143295 4.558609 2.739927 2.476626 5.544366 6.251603 6.815836 2.627306 2.565624 2.621922 4.042290 3.021515 4.249057 3.252561 4.824536 5.699634 5.885010 5.455367 4.780288 4.807110 3.245503 3.684899 3.555681 2.629503 6.600744 5.094707 5.668339 6.324038 6.463334 7.187407 7.221140 7.175272 7.453385 2.386004 3.724028 0.000000 3.929417 4.855173 6.619133 5.083448 3.542046 7.493282 6.092478 7.381806 5.302030 3.954310 2.243204 7.002011 7.307513 8.995825 3.521134 1.098918 2.129239 4.658592 4.852909 6.396359 6.029420 7.343366 8.216467 7.753612 6.344932 5.471563 4.847752 5.021070 4.088152 2.681507 2.486371 8.094766 6.882340 6.595412 6.860776 7.547131 8.318001 9.322856 9.633759 9.380783 4.122656 4.201136 3.340179 0.000000 4.148161 5.564407 7.850453 6.298439 3.994553 8.316119 6.349573 7.851989 6.079921 3.540438 3.532972 8.471004 8.677629 9.861319 2.249252 2.130474 1.098856 6.239784 5.996297 6.325194 6.114485 8.055576 8.449239 8.310138 7.174587 5.853699 5.974041 4.391454 3.840484 4.111822 4.209259 9.568253 8.215092 8.326321 8.461425 8.709322 9.736611 10.360969 10.274052 10.306168 2.670202 2.521371 3.409764 2.445802 0.000000 1.0003352 0.2710091 0.2546208 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= 222 222 222 222 222 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 12561 NPrTT= 61866 LenC2= 11722 LenP2D= 38264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.14D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 222 222 222 222 222 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -700.232669254637 -700.369369296872 -0.136700042236 -700.710836407059 -0.341467110187 -700.716081327871 -0.005244920811 -700.720377185389 -0.004295857518 -700.720492250186 -0.000115064797 -700.720507615743 -0.000015365557 -700.720692041880 -0.000184426137 -700.720691964746 0.000000077134 -700.720692502996 -0.000000538250 -700.720692832083 -0.000000329087 -700.720692844722 -0.000000012639 -700.720692844802 -0.000000000080 -700.720692844812 -0.000000000010 -700.720692845 14 6.979226085349e+02 -4.388936620747e+03 1.610175837604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.74379160e-01 -1.12522271e-02 -2.43294020e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 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 -0.014256986 0.006757273 0.024846308 -0.003112632 0.001142853 -0.001533744 -0.001175425 -0.004703392 0.000520479 -0.010264327 0.001461932 0.000891229 0.010767463 -0.004387239 -0.021960949 -0.004335583 0.003257121 -0.005929012 -0.008651470 0.007567858 -0.002282276 0.000502245 -0.004372162 0.003241322 -0.020988102 0.000217156 -0.010949743 0.017850262 0.005416385 0.004401535 0.015819447 -0.006924935 0.001682494 0.001192832 0.002569590 0.000286421 -0.004067602 0.002215429 -0.001385918 -0.000866330 -0.002146883 0.001886637 0.002391387 -0.001671928 0.001708215 -0.003243768 -0.006045183 0.000917530 0.010593548 0.007127644 0.001277057 0.000940030 -0.004901065 -0.004774123 0.004779019 0.003799009 0.005265311 0.006357004 0.003414280 -0.003490919 0.004592138 -0.003171728 0.005663440 0.004160855 -0.001655792 0.007880286 -0.003755520 0.005720608 0.002497398 -0.003176256 -0.001142690 -0.008696189 -0.008445097 0.001842609 -0.001664168 0.009605170 0.003890697 0.001858547 0.002068170 -0.006150477 -0.000854254 -0.008086956 0.002464303 0.000667762 -0.004098790 -0.002461818 -0.007035349 -0.008165440 -0.000507643 -0.007480821 -0.008269940 -0.002748303 0.001564098 -0.006872064 0.000246548 -0.001155158 0.002370489 0.001511271 0.006841316 0.002934118 -0.005970592 -0.002093471 0.004144365 -0.005174363 -0.001404345 0.002597541 0.005714409 -0.006009891 -0.006593132 -0.001030682 0.000796576 -0.005545045 -0.005310442 0.002569310 -0.001148498 0.006392683 0.002404962 -0.001811976 -0.000523315 -0.006716654 0.001979319 0.005625314 0.008236574 0.004800040 0.005649413 -0.001001703 0.015161679 -0.004337100 0.007816383 0.002299668 -0.008387279 -0.000444277 0.009024149 -0.000279373 0.001141775 0.024846308 0.006383907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -700.737517052489 -700.737563250121 -0.000046197631 -700.737563020149 0.000000229972 -700.737967971270 -0.000404951121 -700.737968990053 -0.000001018783 -700.737968882878 0.000000107175 -700.737969049197 -0.000000166319 -700.737969052620 -0.000000003422 -700.737969053804 -0.000000001184 -700.737969053844 -0.000000000040 -700.737969053852 -0.000000000008 -700.737969054 11 6.968479519578e+02 -4.349529317284e+03 1.591133039418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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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 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 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 1.13235 0.85941 0.94043 0.93983 1.13986 1.30880 0.98734 0.37947 0.50946 0.29081 1.17440 0.81384 0.71654 0.58914 0.84007 0.86717 0.85009 -0.06773 -0.08361 -0.12590 1.17441 0.81392 0.72036 0.53193 0.85044 0.85471 0.84465 -0.01512 -0.03579 -0.07374 1.17430 0.81402 0.71450 0.71980 0.85666 0.87419 0.92517 0.05980 0.17519 0.26605 1.17456 0.81380 0.73551 0.57060 0.89967 0.88282 0.68745 0.04489 -0.05256 -0.05773 1.17436 0.81409 0.72218 0.57197 0.85768 0.85447 0.89202 -0.03333 0.01915 0.11954 1.17427 0.81411 0.71730 0.68039 0.86498 0.86848 0.93069 0.10134 0.13349 0.22363 1.17429 0.81413 0.71962 0.65193 0.86564 0.88931 0.90137 0.09476 0.16943 0.20222 1.17423 0.81420 0.72002 0.74136 0.92600 0.91637 0.87025 0.24659 0.25074 0.16413 1.17426 0.81413 0.71918 0.66064 0.86311 0.90492 0.90089 0.10444 0.19446 0.17984 1.17424 0.81410 0.72062 0.67331 0.87572 0.88967 0.92153 0.09184 0.12925 0.26001 1.17428 0.81419 0.72455 0.71877 0.91111 0.88992 0.89555 0.23114 0.19940 0.21118 1.17426 0.81423 0.72257 0.72201 0.91197 0.91140 0.87964 0.22071 0.24910 0.16716 1.17424 0.81427 0.72213 0.72507 0.87631 0.91382 0.91704 0.15746 0.24544 0.24562 1.17426 0.81421 0.72165 0.65507 0.88295 0.87971 0.91093 0.12843 0.13052 0.20453 1.17445 0.81413 0.74954 0.52294 0.87905 0.93595 0.76444 0.05888 0.10930 0.22967 1.17446 0.81417 0.75135 0.50925 0.91283 0.89669 0.76800 0.13835 0.00217 0.24878 0.51719 0.28835 0.51041 0.24593 0.51692 0.29843 0.51045 0.23871 0.51579 0.29583 0.51412 0.29630 0.51549 0.29271 0.51513 0.25607 0.51438 0.25735 0.51298 0.28198 0.51560 0.24617 0.51474 0.27125 0.51030 0.26295 0.51144 0.23824 0.51288 0.27774 0.51166 0.27370 0.51111 0.27926 0.51126 0.28399 0.51556 0.27217 0.51279 0.26893 0.51292 0.26833 0.51108 0.27827 0.51259 0.26607 0.50946 0.25640 0.51144 0.26826 0.48509 0.16955 0.51529 0.27807 0.51520 0.27474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 -0.487763 0.425989 0.334216 -0.579684 0.300982 0.007865 -0.508680 -0.482698 -0.823892 -0.515869 -0.550303 -0.770097 -0.773038 -0.791394 -0.502253 -0.238347 -0.216060 0.194465 0.243657 0.184648 0.250832 0.188380 0.189579 0.191808 0.228796 0.228276 0.205037 0.238236 0.214014 0.226754 0.250319 0.209379 0.214641 0.209636 0.204748 0.212269 0.218283 0.218755 0.210654 0.221346 0.234143 0.220303 0.345357 0.206647 0.210061 0.00000 5.90783094e-01 -1.50630449e-01 -2.60104743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5016 -0.3829 -0.6611 1.6848 -103.0484 -105.6671 -109.2327 -0.1802 1.5117 -0.7871 2.9343 0.3157 -3.2500 -0.1802 1.5117 -0.7871 63.6440 -3.0786 12.6835 19.0104 3.8005 17.0135 11.6998 0.3854 2.2213 -3.0233 -4752.5058 -1038.1858 -693.5387 13.6164 33.4834 -40.7609 22.1999 -24.1518 9.7448 -966.1357 -926.2022 -293.8432 -4.6759 -11.9311 -9.8048 0 -700.7379691 4.637E-9 3.977E-5 2.1816115,0.2346935,-2.416305,-0.133971,1.1239146,-0.5852201 C01 [X(C16H28O1)] 0.5907831 -0.1506304 -0.2601047 @ -0.000034138 0.000049718 -0.000155950 -0.000093396 0.000006472 -0.000072251 -0.000047826 0.000025871 0.000053554 0.000086894 -0.000024529 0.000080110 0.000138220 -0.000032384 0.000175156 0.000002259 -0.000051527 -0.000022386 -0.000049353 0.000006114 -0.000003865 0.000000976 0.000042797 0.000028827 -0.000100146 -0.000026028 -0.000097890 0.000039199 0.000097184 0.000005013 0.000064084 -0.000025630 -0.000010075 0.000016381 -0.000012296 0.000001799 -0.000014202 -0.000057569 -0.000055775 -0.000056730 0.000018755 0.000017421 0.000008091 -0.000049887 -0.000006230 0.000024634 0.000110007 0.000020136 -0.000056725 -0.000008143 -0.000018415 0.000027605 -0.000017628 0.000001279 0.000024480 0.000031429 -0.000020425 -0.000024612 -0.000000265 -0.000000325 0.000002507 -0.000008382 0.000031183 0.000003875 -0.000004469 -0.000004529 -0.000007506 -0.000016744 -0.000022366 0.000009377 -0.000016135 0.000021973 0.000032307 -0.000017258 0.000021999 0.000023850 -0.000026533 -0.000004304 0.000017956 0.000025576 -0.000009545 -0.000016111 -0.000019327 -0.000006652 0.000000396 -0.000004240 0.000020500 -0.000002105 0.000000274 0.000032761 -0.000060530 0.000005577 0.000008758 0.000022372 -0.000012491 -0.000005870 0.000006780 0.000002799 -0.000011695 0.000007132 0.000004192 0.000005014 0.000005056 0.000002706 0.000008002 0.000025040 -0.000007492 0.000002984 0.000020010 -0.000016249 0.000010070 0.000004693 -0.000010505 -0.000006860 0.000003352 -0.000023949 -0.000012645 0.000013645 -0.000028984 0.000000708 -0.000033648 0.000029567 -0.000013252 -0.000004587 0.000012755 0.000017931 0.000001853 0.000013773 0.000016101 -0.000016404 0.000008840 -0.000012916 -0.000015006 0.000024239 -0.000007059 208.17059999999992 AuxInfo=1/0/N:14,12,13,9,17,16,15,8,11,10,7,4,6,3,2,5,1/E:(2,3)/CRV:5.3,6.3/rA:45OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s6s7;s2;s5;s5;s3;s3;s6;s10;s11;s15s16;s4;s4;s7;s7;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000115831 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:14,12,13,9,17,16,15,8,11,10,7,4,6,3,2,5,1/E:(2,3)/CRV:5.3,6.3/rA:45OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s6s7;s2;s5;s5;s3;s3;s6;s10;s11;s15s16;s4;s4;s7;s7;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26729.inp" -scrdir="/scratch/" chk=000115831-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 000115831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000484 0.000091 0.129967 0.025811 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.294617e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.8103524309 226 520 226 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:14,12,13,9,17,16,15,8,11,10,7,4,6,3,2,5,1/E:(2,3)/CRV:5.3,6.3/rA:45OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s6s7;s2;s5;s5;s3;s3;s6;s10;s11;s15s16;s4;s4;s7;s7;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.452210 0.000000 4.213365 2.709053 0.000000 2.902293 1.565993 1.568095 0.000000 1.495130 1.589144 4.013787 2.552134 0.000000 4.359370 3.080914 1.570437 2.557086 4.409713 0.000000 2.840000 1.562889 3.054697 2.548600 2.566798 2.568838 0.000000 4.151016 2.596786 2.571830 2.932989 3.955058 1.548499 1.543464 0.000000 3.833537 1.554000 3.391008 2.581873 2.566657 3.919926 2.545734 3.214633 0.000000 2.471533 2.635215 5.311672 3.972940 1.557302 5.467951 3.116675 4.623345 3.064420 0.000000 2.463320 2.630190 4.563367 3.006596 1.556429 5.381350 3.974896 5.192325 3.162782 2.523239 0.000000 4.861514 3.965099 1.556682 2.495387 4.962402 2.559563 4.378957 3.926600 4.778778 6.416475 5.237850 0.000000 5.424314 3.417646 1.555795 2.597845 4.861513 2.589217 3.899922 3.211313 3.385674 6.004691 5.236585 2.506864 0.000000 5.881280 4.549799 2.615696 3.967424 5.942010 1.546101 3.925576 2.543310 5.147582 6.941751 6.882340 3.156858 3.052475 0.000000 2.899082 3.997616 6.550846 5.115726 2.569911 6.720192 4.442789 5.984204 4.547652 1.547979 3.024058 7.466238 7.375680 8.227253 0.000000 3.057324 3.980994 6.021459 4.454494 2.557721 6.744192 5.123927 6.484621 4.485935 2.862084 1.521401 6.591698 6.756338 8.272836 2.527299 0.000000 3.218736 4.468732 6.797141 5.249651 2.906616 7.263744 5.296624 6.786863 5.003803 2.542110 2.541873 7.492863 7.605773 8.807286 1.517611 1.361020 0.000000 3.469306 2.198286 2.173274 1.109699 2.880545 3.501572 3.505615 3.912340 2.728230 4.307252 2.743941 2.763783 2.714011 4.769054 5.367658 4.213479 5.230188 0.000000 2.339842 2.153596 2.168331 1.107841 2.574610 2.860773 2.867371 3.405282 3.484784 4.079164 3.023456 2.554238 3.504452 4.292472 4.963884 4.267928 5.015194 1.782446 0.000000 3.374680 2.199641 4.056289 3.508996 2.903090 3.516590 1.108128 2.173434 2.681867 2.866659 4.365903 5.449933 4.673803 4.710620 4.223221 5.355002 5.308689 4.344173 3.883223 0.000000 2.307366 2.179629 3.460599 2.876935 2.644872 2.829907 1.105725 2.172138 3.479266 3.236106 4.103121 4.505673 4.608909 4.200843 4.268903 5.069097 5.128702 3.901063 2.756797 1.781642 0.000000 3.940176 3.349676 2.161765 2.770550 4.366904 1.113234 2.742085 2.152808 4.516126 5.469177 5.378309 2.672952 3.509629 2.163512 6.536876 6.608126 7.058491 3.790344 2.621942 3.751218 2.544774 0.000000 4.725230 3.540034 3.526939 3.953891 4.721882 2.177718 2.171886 1.108877 4.174071 5.194301 6.082373 4.721725 4.179051 2.711572 6.467704 7.273072 7.422226 4.978470 4.260649 2.487506 2.476934 2.500093 0.000000 4.907761 2.908252 2.850317 3.328718 4.402071 2.188624 2.198565 1.109625 2.953899 4.954704 5.516157 4.323198 2.909172 2.809901 6.430182 6.871032 7.224816 4.107581 4.064891 2.504947 3.099804 3.081254 1.770026 0.000000 4.639943 2.200518 3.151204 2.882399 3.535855 3.573464 2.755189 2.862440 1.101382 4.052163 4.182350 4.631100 2.774983 4.549876 5.573079 5.559876 6.094354 3.103538 3.908424 2.913590 3.814682 4.391618 3.813387 2.268408 0.000000 4.125743 2.213690 4.400003 3.549933 2.789049 4.697272 2.836803 3.695681 1.104731 2.672823 3.505872 5.822699 4.406031 5.902058 4.158987 4.570645 4.824706 3.749641 4.324639 2.523871 3.743851 5.241019 4.473307 3.399079 1.771977 0.000000 4.235226 2.220736 3.727877 2.811614 2.877682 4.608325 3.526912 4.165601 1.106116 3.488637 2.885709 4.914982 3.538465 5.812407 4.804551 4.204501 4.943700 2.497961 3.722931 3.747456 4.357209 5.196178 5.185952 3.881729 1.774709 1.790846 0.000000 2.788067 2.800927 5.384572 4.258545 2.198650 5.227617 2.691753 4.167888 3.272949 1.103957 3.492985 6.595046 6.103172 6.617186 2.179359 3.922791 3.477328 4.814383 4.380807 2.151071 2.782924 5.223633 4.541137 4.532635 4.067161 2.756906 3.979782 0.000000 3.427824 2.950505 5.629139 4.328234 2.185630 5.927720 3.634723 5.011555 2.790527 1.106236 2.721620 6.821822 6.049742 7.346193 2.169518 3.088005 2.902423 4.472813 4.663210 3.261103 4.027393 6.111251 5.659767 5.106812 3.791564 2.160457 3.043754 1.785648 0.000000 3.425228 2.817157 4.687861 3.247412 2.201675 5.644873 4.295684 5.385190 2.770682 2.901680 1.108279 5.475515 5.026935 7.069710 3.611970 2.160625 3.172022 2.746145 3.598155 4.588932 4.679522 5.848896 6.349947 5.486751 3.766808 3.100709 2.171261 3.862596 2.664126 0.000000 2.623075 2.906441 4.163782 2.672009 2.185791 5.153832 4.267882 5.290098 3.639307 3.477915 1.106223 4.536745 4.937522 6.607775 3.938546 2.153215 3.326665 2.245450 2.499851 4.890416 4.305964 5.077274 6.221119 5.685012 4.511459 4.236113 3.295828 4.341163 3.779534 1.771286 0.000000 5.886739 4.868680 2.218761 3.488410 5.988617 2.872593 5.102761 4.349003 5.553978 7.396673 6.314261 1.105348 2.730092 2.885594 8.501727 7.688504 8.581707 3.753372 3.620697 6.142036 5.268248 3.092288 5.017255 4.642408 5.221349 6.594671 5.722816 7.495259 7.775175 6.492344 5.627942 0.000000 4.482793 4.160812 2.209755 2.758660 4.914477 2.771079 4.428178 4.142982 5.258562 6.381758 5.260588 1.106648 3.489293 3.479639 7.271802 6.474151 7.291652 3.198129 2.352969 5.535586 4.277631 2.414406 4.802302 4.780586 5.262558 6.231860 5.473397 6.536464 6.948057 5.711014 4.509105 1.790601 0.000000 5.112209 4.250619 2.204221 2.698080 5.083102 3.528452 4.997732 4.745866 4.917090 6.592087 5.021823 1.107325 2.778148 4.183663 7.571345 6.339262 7.388924 2.506795 2.795061 6.037410 5.176037 3.678929 5.642985 5.035794 4.870231 6.000712 4.802296 6.941553 6.906014 5.166141 4.197326 1.783924 1.788732 0.000000 5.606218 3.642038 2.200673 2.746301 4.898136 3.542248 4.498185 4.104491 3.414261 6.082089 4.941501 2.832494 1.106758 4.124465 7.388439 6.438549 7.423336 2.397246 3.679631 5.239054 5.210923 4.342012 5.140727 3.787495 2.977359 4.473826 3.209052 6.365420 6.011326 4.581145 4.582641 3.182572 3.850930 2.652640 0.000000 5.586998 3.310614 2.232411 3.009645 4.850046 2.794788 3.621447 2.874302 2.924967 5.753529 5.388125 3.494376 1.103470 3.226527 7.224110 6.893756 7.618352 3.232833 4.022043 4.176382 4.516427 3.843861 3.803283 2.228837 2.044617 3.799583 3.251816 5.738404 5.685745 5.079028 5.312880 3.715458 4.378978 3.838710 1.784420 0.000000 6.352760 4.457903 2.204789 3.542728 5.909769 2.943914 4.753868 3.799141 4.457184 7.068682 6.289440 2.656241 1.105695 2.839014 8.435472 7.803446 8.669769 3.671153 4.308435 5.537559 5.395829 3.855994 4.602930 3.477111 3.747634 5.442819 4.613948 7.111083 7.139166 6.099813 5.909287 2.408639 3.690248 2.997977 1.784322 1.779024 0.000000 6.349150 5.206606 2.870629 4.326513 6.522471 2.215665 4.767914 3.522280 5.881206 7.667911 7.310556 2.829209 3.336706 1.104969 8.884906 8.695697 9.329663 5.011218 4.519800 5.652546 4.927543 2.543171 3.740890 3.831655 5.330277 6.733258 6.414631 7.438327 8.105627 7.531356 6.877191 2.241948 3.110925 3.843627 4.293069 3.802735 2.878339 0.000000 6.235438 5.115599 3.564667 4.746436 6.427428 2.190369 4.180471 2.778704 5.783480 7.282667 7.527913 4.105430 4.096298 1.106564 8.521877 8.845710 9.240908 5.655476 4.955848 4.834186 4.315428 2.485127 2.482486 3.162075 5.209543 6.401732 6.570680 6.808198 7.760348 7.792005 7.326556 3.846289 4.223306 5.176661 5.183028 4.121502 3.912637 1.783368 0.000000 6.497851 4.803934 2.933393 4.330034 6.319822 2.203795 4.280705 2.810332 5.064880 7.239618 7.205971 3.659584 2.778728 1.106146 8.629591 8.656155 9.225014 4.996749 4.886029 4.927713 4.793066 3.098697 3.053360 2.622893 4.272704 5.796574 5.691398 6.919333 7.489213 7.227567 6.999373 3.305830 4.235192 4.541946 3.862200 2.720348 2.404998 1.787860 1.783032 0.000000 2.738324 4.345102 6.729818 5.371255 2.970972 6.713143 4.499707 6.022013 5.168264 2.194392 3.657915 7.560238 7.731541 8.196095 1.110130 3.187795 2.164760 5.782843 5.033313 4.328707 4.065673 6.365618 6.363614 6.625354 6.125819 4.851372 5.558654 2.429797 3.077810 4.432853 4.389075 8.576366 7.217774 7.769008 7.859079 7.631080 8.740766 8.830127 8.379769 8.714978 0.000000 3.969325 4.809809 7.456057 6.056008 3.513691 7.573189 5.161819 6.684897 5.111871 2.184292 3.918195 8.461940 8.171053 9.044774 1.107841 3.308340 2.156423 6.285267 5.998938 4.733566 5.076456 7.453818 7.103090 7.033755 6.108736 4.511215 5.368123 2.586042 2.414581 4.305686 4.910505 9.479181 8.315980 8.572099 8.177813 7.908176 9.243435 9.769839 9.296468 9.379519 1.764601 0.000000 0.992338 3.303661 5.052658 3.671358 2.025263 5.301180 3.809831 5.143296 4.558609 2.739928 2.476627 5.544366 6.251603 6.815837 2.627306 2.565624 2.621922 4.042290 3.021515 4.249057 3.252562 4.824537 5.699635 5.885011 5.455368 4.780288 4.807111 3.245503 3.684899 3.555682 2.629504 6.600744 5.094707 5.668339 6.324038 6.463335 7.187408 7.221141 7.175272 7.453385 2.386004 3.724028 0.000000 3.929417 4.855173 6.619133 5.083448 3.542046 7.493281 6.092478 7.381806 5.302030 3.954311 2.243204 7.002011 7.307513 8.995825 3.521135 1.098919 2.129240 4.658592 4.852908 6.396359 6.029420 7.343366 8.216467 7.753612 6.344932 5.471564 4.847753 5.021071 4.088152 2.681507 2.486370 8.094766 6.882340 6.595412 6.860775 7.547132 8.318001 9.322856 9.633759 9.380783 4.122656 4.201136 3.340179 0.000000 4.148160 5.564407 7.850453 6.298438 3.994553 8.316119 6.349573 7.851989 6.079921 3.540439 3.532971 8.471004 8.677628 9.861319 2.249252 2.130473 1.098855 6.239784 5.996296 6.325194 6.114485 8.055576 8.449239 8.310137 7.174586 5.853698 5.974041 4.391453 3.840483 4.111821 4.209258 9.568252 8.215091 8.326321 8.461424 8.709322 9.736611 10.360969 10.274051 10.306168 2.670202 2.521371 3.409764 2.445802 0.000000 C16H28O 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 0 208.17059999999992 AuxInfo=1/0/N:14,12,13,9,17,16,15,8,11,10,7,4,6,3,2,5,1/E:(2,3)/CRV:5.3,6.3/rA:45OCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s6s7;s2;s5;s5;s3;s3;s6;s10;s11;s15s16;s4;s4;s7;s7;s6;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0003352 0.2710091 0.2546208 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= 12561 NPrTT= 61866 LenC2= 11722 LenP2D= 38264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.14D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 223 223 223 223 223 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -700.279035589462 -700.402644211184 -0.123608621722 -700.725355973227 -0.322711762043 -700.730820289633 -0.005464316406 -700.737187995615 -0.006367705982 -700.737385919879 -0.000197924264 -700.737403415425 -0.000017495546 -700.737406695966 -0.000003280540 -700.737916996873 -0.000510300908 -700.737917871409 -0.000000874536 -700.737917828931 0.000000042478 -700.737917927297 -0.000000098365 -700.737917932333 -0.000000005037 -700.737917933241 -0.000000000908 -700.737917933217 0.000000000025 -700.737917933256 -0.000000000040 -700.737917933 16 6.968481443030e+02 -4.349529597731e+03 1.591133183063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861101. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.70D+02 5.32D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.09D+01 1.96D+00. 135 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.54D-02 2.12D-02. 135 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 7.61D-06 2.46D-04. 54 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.27D-10 1.32D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.62D-14 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 597 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.149 -3.862 161.442 -2.162 2.227 140.959 285.224 -16.053 283.195 -9.019 10.440 255.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4270.600S 2017-08-29T02:24:43.000+02:00 -18.74399 -9.94967 -9.90279 -9.90277 -9.90217 -9.89907 -9.89816 -9.89535 -9.88758 -9.88401 -9.87504 -9.87382 -9.87045 -9.87025 -9.86948 -9.86917 -9.86888 -0.91404 -0.75779 -0.74556 -0.70947 -0.68002 -0.67236 -0.65155 -0.62211 -0.60786 -0.59648 -0.57617 -0.55559 -0.53584 -0.51708 -0.47831 -0.46240 -0.44970 -0.44457 -0.41395 -0.40445 -0.39425 -0.38760 -0.38564 -0.38397 -0.37163 -0.36984 -0.36330 -0.34998 -0.34036 -0.33885 -0.33453 -0.32602 -0.32055 -0.31825 -0.31487 -0.30921 -0.30289 -0.29072 -0.28709 -0.28292 -0.27716 -0.27254 -0.26662 -0.25789 -0.24760 -0.23488 -0.23327 -0.21731 -0.20406 -0.01966 0.05552 0.07190 0.08911 0.09824 0.10065 0.10630 0.10872 0.11529 0.12053 0.12113 0.12525 0.12919 0.13073 0.13548 0.13723 0.14068 0.14419 0.15421 0.15760 0.15964 0.16773 0.17129 0.17765 0.18095 0.18186 0.18825 0.19053 0.19355 0.19974 0.20425 0.20663 0.21171 0.21589 0.21884 0.22342 0.22711 0.23608 0.24013 0.25270 0.25595 0.26597 0.27477 0.28154 0.28689 0.29222 0.30474 0.30533 0.31003 0.31707 0.32232 0.32266 0.33326 0.34316 0.35224 0.35607 0.35871 0.36487 0.37251 0.37873 0.38937 0.39096 0.40268 0.40517 0.41081 0.41755 0.42166 0.42983 0.44359 0.44810 0.46059 0.47085 0.47629 0.48562 0.48904 0.51030 0.52064 0.53098 0.53712 0.55174 0.56499 0.57586 0.58088 0.58776 0.60497 0.61845 0.62648 0.63333 0.65089 0.66663 0.70681 0.72266 0.77241 0.81745 0.83168 0.85899 0.86937 0.88530 0.90152 0.90977 0.93044 0.93284 0.95715 0.96982 0.97647 0.99136 1.00100 1.00871 1.01677 1.03056 1.04572 1.06324 1.06489 1.07780 1.08911 1.10550 1.11801 1.12674 1.13055 1.14007 1.15383 1.15622 1.17176 1.19082 1.21033 1.21234 1.22258 1.23877 1.25471 1.27048 1.29186 1.29965 1.31749 1.33762 1.36055 1.37710 1.39268 1.43207 1.45400 1.49806 1.53730 1.55491 1.81172 22.41087 22.50532 22.56464 22.60510 22.61699 22.63477 22.64862 22.67182 22.67877 22.69003 22.69595 22.71021 22.71738 22.73204 22.76727 22.77187 41.59457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 -0.487737 0.425879 0.334020 -0.579467 0.301124 0.007475 -0.508695 -0.482430 -0.823861 -0.516010 -0.550276 -0.770067 -0.772732 -0.791323 -0.502264 -0.238304 -0.216040 0.194432 0.243645 0.184629 0.250815 0.188434 0.189556 0.191766 0.228782 0.228277 0.205030 0.238259 0.214052 0.226714 0.250273 0.209369 0.214637 0.209621 0.204672 0.212232 0.218240 0.218767 0.210662 0.221379 0.234149 0.220301 0.345336 0.206628 0.210052 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 -0.142401 0.425879 0.334020 -0.141390 0.301124 0.195909 -0.073252 -0.101107 -0.161772 -0.063699 -0.073289 -0.136440 -0.137588 -0.140516 -0.047814 -0.031676 -0.005988 0.00000 5.84311804e-01 1.38793036e-01 2.80216982e-01 2.03148889e+02 -3.86241169e+00 1.61442337e+02 -2.16249704e+00 2.22697212e+00 1.40959452e+02 -20.8021 0.0004 0.0007 0.0008 7.6769 13.2967 54.7033 58.9232 102.6867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.6596 58.6970 102.6311 118.9737 136.3171 171.9147 185.3414 194.5396 218.7864 226.0137 236.0052 257.4112 259.5783 276.9513 289.0374 305.5250 316.6256 326.3019 342.7299 370.6258 378.7246 399.1699 413.8993 418.4909 453.3984 477.0688 486.1960 495.6055 518.8232 541.7634 613.9803 663.2280 675.3795 696.5590 764.3859 777.3586 827.9194 840.3490 856.4213 869.6800 897.7179 914.3905 923.4852 926.9909 927.9971 939.9011 954.5106 959.5642 969.2030 974.8570 984.7498 992.5067 1035.9057 1040.5580 1051.7873 1060.6532 1071.6079 1085.8940 1104.8450 1115.1032 1128.5231 1159.0473 1171.0565 1188.7972 1198.9055 1205.7986 1208.9004 1216.6904 1237.8740 1256.5332 1275.0261 1284.2641 1298.5167 1310.7916 1319.6986 1325.8297 1335.2416 1339.6137 1348.9481 1354.4844 1355.7201 1371.9079 1381.3402 1382.9666 1392.1259 1395.3249 1441.2791 1454.8004 1457.6495 1462.3409 1464.2985 1464.8143 1466.5580 1472.2843 1477.4583 1481.9238 1484.2112 1486.8445 1494.0747 1503.8366 1667.4448 2938.1041 2958.0826 2961.8651 2963.4003 2964.5568 2971.3898 2976.3658 2977.2883 2978.8916 2984.1907 2998.3422 3011.2801 3016.6027 3023.8606 3033.3575 3048.9198 3053.9969 3057.8223 3061.7621 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