Gaussian 09 GINC-KIMIK2069 CBGUSER 000182678 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 372.2424999999997 0 1 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9722.inp" -scrdir="/scratch/" chk=000182678.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 9 10 10 12 8 19 15 21 19 20 8 10 11 30 9 31 13 14 32 12 15 16 33 34 35 36 37 38 17 18 39 18 20 40 23 22 22 24 41 42 43 44 25 26 27 45 28 46 29 47 29 48 49 1.4815 1.3965 1.4988 1.3634 1.4578 1.3812 1.3861 1.4024 1.2084 1.2147 1.5407 1.5637 1.4937 1.1123 1.5626 1.112 1.5198 1.5159 1.0987 1.4207 1.3907 1.3996 1.0953 1.1001 1.0988 1.0996 1.0953 1.0999 1.4101 1.3924 1.0869 1.4103 1.4796 1.0976 1.4863 1.4736 1.3435 1.4723 1.0916 1.1027 1.1028 1.102 1.4057 1.4035 1.3959 1.0905 1.3975 1.0963 1.4001 1.0893 1.398 1.09 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 9 10 8 15 8 8 8 10 10 11 3 3 3 7 7 9 1 1 1 8 8 13 1 1 1 2 2 7 7 7 12 2 2 11 9 9 9 33 33 34 9 9 9 36 36 37 4 4 11 12 12 18 15 15 18 16 16 17 3 3 5 6 6 17 4 4 22 20 20 21 19 19 19 42 42 43 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 12 19 21 10 11 30 11 30 30 7 9 31 9 31 31 8 13 14 13 14 14 2 7 32 7 32 32 12 15 15 11 16 16 33 34 35 34 35 35 36 37 38 37 38 38 11 17 17 18 39 39 18 20 20 17 40 40 5 23 23 17 22 22 22 24 24 21 41 41 42 43 44 43 44 44 25 26 26 27 45 45 28 46 46 29 47 47 29 48 48 28 49 49 111.9034 108.4749 118.4832 117.8651 104.4064 112.8129 110.8382 102.7901 112.8407 112.6403 105.1631 108.9204 109.4481 106.1063 113.5793 113.221 104.7236 107.3128 104.1507 111.1223 114.8403 113.726 106.8875 109.1329 108.3557 106.3992 103.7486 121.3609 109.5791 132.8844 117.5356 112.7193 123.9374 123.3356 112.309 110.5226 112.011 107.6522 108.1169 105.9281 110.6592 111.843 111.2006 108.019 106.7693 108.1501 116.2209 122.8712 120.906 117.1736 120.6904 122.1354 119.384 119.8676 120.7483 121.6628 120.3859 117.9513 121.8497 108.5917 129.5585 123.1278 123.0775 113.7943 122.7832 108.6493 128.5664 122.8035 115.3667 121.8233 112.6269 110.7097 110.8967 107.4333 107.8511 107.0876 119.4923 120.3184 120.1859 119.6736 120.1318 120.1945 119.7127 120.2735 120.0138 120.1578 119.86 119.9822 120.1465 119.5099 120.3428 120.1214 119.8625 120.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 12 12 12 10 10 19 19 19 8 8 21 21 15 15 10 10 10 11 11 11 30 30 30 8 8 8 11 11 11 30 30 30 8 8 10 10 30 30 3 3 3 7 7 7 31 31 31 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 13 13 13 7 7 15 15 7 7 12 12 2 2 11 11 4 4 11 11 12 12 39 39 15 15 20 20 15 15 18 18 3 3 3 5 5 5 6 6 17 17 4 4 24 24 4 4 22 22 21 21 26 26 21 21 25 25 24 24 45 45 24 24 46 46 25 25 47 47 26 26 48 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 9 9 10 10 10 10 10 10 12 12 8 8 8 19 19 15 15 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 13 14 2 7 32 1 7 32 11 16 7 9 31 5 23 11 17 22 24 3 9 31 3 9 31 3 9 31 1 2 32 1 2 32 1 2 32 12 15 12 15 12 15 1 13 14 1 13 14 1 13 14 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 16 2 16 4 17 4 17 18 39 18 39 18 20 18 20 17 40 17 40 16 40 16 40 6 22 6 22 42 43 44 42 43 44 21 41 21 41 20 41 20 41 25 26 25 26 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 49 18.9947 -99.1817 139.9387 103.2087 -11.4759 -145.5427 -117.7514 -1.2382 127.8493 0.0665 -178.9489 -129.0399 117.5858 -6.6813 -0.7947 179.1154 179.227 -0.2753 0.7229 -178.9293 -103.1022 12.234 137.2498 146.0423 -98.6215 26.3943 18.6736 134.0098 -100.9745 -1.1222 -116.1221 125.8765 116.8349 1.8349 -116.1664 -121.5681 123.432 5.4306 110.0115 -69.6312 -1.8439 178.5133 -123.5772 56.7801 94.0636 -150.3818 -19.5265 -18.6907 96.8639 -132.2809 -143.927 -28.3724 102.4829 -174.8514 -54.6144 63.2506 71.2067 -168.5562 -50.6913 -60.224 60.0131 177.878 51.9948 172.4789 -66.4939 165.92 -73.5959 47.4313 -64.4955 55.9886 177.0159 1.2103 -179.7674 -179.0849 -0.0627 0.5299 -179.9573 -179.0905 0.4223 178.5479 -1.1705 -0.3651 179.9165 179.1324 -0.8031 -0.3472 179.7173 0.4452 -179.6321 -179.8408 0.0819 -0.1056 179.9699 179.8293 -0.0952 -178.8568 1.358 1.2087 -178.5766 4.5994 -115.704 125.572 -175.4997 64.1969 -54.5271 179.2446 -1.6696 -0.97 178.1158 -0.0549 -179.0828 179.5236 0.4957 -138.1733 42.5003 42.2007 -137.1257 -178.9243 1.2079 0.403 -179.4648 178.7888 -1.2076 -0.5329 179.4707 -0.0129 179.883 179.8548 -0.2492 0.2731 -179.4075 -179.7305 0.5889 -0.2465 179.6708 179.8577 -0.225 0.1156 -179.8016 179.7935 -0.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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= 23005 NPrTT= 119010 LenC2= 19607 LenP2D= 60463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.04D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00170 0.00221 0.00368 0.00534 0.00782 0.00977 0.01239 0.01528 0.01641 0.01703 0.01784 0.01831 0.01941 0.01982 0.01990 0.02024 0.02038 0.02065 0.02083 0.02098 0.02102 0.02108 0.02114 0.02120 0.02122 0.02143 0.02219 0.02568 0.03135 0.03396 0.03910 0.04109 0.04291 0.04506 0.04746 0.05093 0.05479 0.05518 0.05699 0.05749 0.05795 0.05850 0.06561 0.07125 0.07355 0.07769 0.08493 0.08889 0.09273 0.11208 0.11432 0.14823 0.14919 0.15491 0.15807 0.15868 0.15968 0.15983 0.15996 0.15998 0.16000 0.16001 0.16004 0.16010 0.16023 0.16078 0.16156 0.16300 0.16717 0.18596 0.19326 0.21383 0.21952 0.22017 0.22527 0.23265 0.23411 0.24369 0.24450 0.24729 0.24837 0.24936 0.25003 0.25171 0.25308 0.26199 0.26817 0.27675 0.28813 0.29839 0.30131 0.30977 0.31155 0.32334 0.32386 0.32586 0.33227 0.33361 0.33466 0.33578 0.33667 0.33727 0.33784 0.33870 0.33951 0.33990 0.34034 0.34200 0.34242 0.34297 0.34637 0.34760 0.34811 0.34859 0.34892 0.35094 0.35179 0.35558 0.37069 0.37762 0.38628 0.41362 0.41643 0.41829 0.43064 0.43537 0.44574 0.45139 0.45328 0.45537 0.45858 0.46302 0.46547 0.46984 0.47793 0.50191 0.53974 0.61610 0.87183 0.99220 RFO step: Lambda=-8.00491232D-09. 1 2 3 0.00326574 0.00002607 0.00000000 0.00002522 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.86497 2.69285 2.88500 2.63857 2.81873 2.64828 2.66195 2.66981 2.36688 2.41379 2.93240 2.96903 2.86267 2.08330 2.94307 2.08229 2.91599 2.89513 2.07659 2.66645 2.65329 2.67171 2.08823 2.08423 2.08301 2.08471 2.08736 2.08012 2.69049 2.65497 2.06457 2.68780 2.80654 2.06921 2.85552 2.77156 2.60311 2.79139 2.06438 2.08066 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-1.67037 0.36969 2.53074 2.64646 -1.59666 0.56439 0.42041 2.46046 -1.66166 -0.07416 -2.17739 2.07582 2.05170 -0.05153 -2.08150 -2.12317 2.05678 0.02681 2.01893 -1.15819 0.04481 -3.13231 -2.06639 1.03967 1.47403 -2.75513 -0.52107 -0.51818 1.53584 -2.51329 -2.69271 -0.63868 1.59537 -3.00646 -0.92908 1.16703 1.30088 -2.90492 -0.80881 -0.96484 1.11254 -3.07453 1.15699 -3.04460 -0.93336 3.12194 -1.07965 1.03159 -0.92953 1.15206 -3.01989 -0.02070 3.10880 -3.13217 -0.00268 0.04744 -3.08897 -3.13216 0.01462 3.11942 -0.01495 -0.00877 3.14004 3.13226 -0.01375 -0.01478 3.12240 0.00856 -3.13217 -3.14037 0.00209 0.00284 -3.13958 -3.13428 0.00648 -3.13333 0.01771 0.00374 -3.12841 0.60157 -1.47138 2.74075 -2.57088 1.63935 -0.43170 3.13933 -0.04043 -0.01168 3.09174 0.00074 -3.10179 3.12175 0.01923 -2.72237 0.43656 0.43827 -2.68598 -3.11706 0.05060 0.00745 -3.10807 3.11561 -0.00280 -0.00884 -3.12724 -0.00166 -3.13477 3.11396 -0.01916 0.00446 -3.12635 3.12309 -0.00773 -0.00282 3.14022 3.13026 -0.00989 0.00142 3.14156 3.13208 -0.01095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.029083 0.003266 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.701656e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 9 10 10 12 8 19 15 21 19 20 8 10 11 30 9 31 13 14 32 12 15 16 33 34 35 36 37 38 17 18 39 18 20 40 23 22 22 24 41 42 43 44 25 26 27 45 28 46 29 47 29 48 49 1.5161 1.425 1.5267 1.3963 1.4916 1.4014 1.4086 1.4128 1.2525 1.2773 1.5518 1.5711 1.5149 1.1024 1.5574 1.1019 1.5431 1.532 1.0989 1.411 1.4041 1.4138 1.105 1.1029 1.1023 1.1032 1.1046 1.1008 1.4237 1.4049 1.0925 1.4223 1.4852 1.095 1.5111 1.4666 1.3775 1.4771 1.0924 1.101 1.1056 1.1 1.4229 1.4217 1.409 1.0953 1.4105 1.0929 1.4158 1.0954 1.4141 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 9 10 8 15 8 8 8 10 10 11 3 3 3 7 7 9 1 1 1 8 8 13 1 1 1 2 2 7 7 7 12 2 2 11 9 9 9 33 33 34 9 9 9 36 36 37 4 4 11 12 12 18 15 15 18 16 16 17 3 3 5 6 6 17 4 4 22 20 20 21 19 19 19 42 42 43 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 12 19 21 10 11 30 11 30 30 7 9 31 9 31 31 8 13 14 13 14 14 2 7 32 7 32 32 12 15 15 11 16 16 33 34 35 34 35 35 36 37 38 37 38 38 11 17 17 18 39 39 18 20 20 17 40 40 5 23 23 17 22 22 22 24 24 21 41 41 42 43 44 43 44 44 25 26 26 27 45 45 28 46 46 29 47 47 29 48 48 28 49 49 110.2556 107.6412 117.8906 118.9797 103.9786 116.2725 108.7729 103.1992 112.2582 112.0183 106.1351 110.1307 108.5639 105.5411 113.7429 112.5113 102.7645 110.0068 105.7165 111.2728 114.9463 111.5413 112.0449 108.3384 108.2093 106.1494 104.2761 117.8364 109.7782 131.7873 118.4059 113.1429 123.8464 123.0068 110.0943 109.1084 112.6425 108.547 108.2116 108.1387 109.4961 110.4644 110.6615 108.3665 108.6741 109.1254 117.261 122.043 120.6953 117.2632 120.5849 122.1506 118.8363 119.9476 121.2155 121.7853 121.353 116.8617 123.3004 110.4128 126.2614 122.8202 122.6258 114.5516 121.0945 112.3237 126.5728 123.3763 117.0568 119.5313 110.9946 109.2717 109.7425 107.7521 110.625 108.3863 120.2526 120.6204 119.1196 120.3718 119.9875 119.624 120.2524 120.3484 119.3859 120.2509 119.67 120.0773 120.3699 119.1207 120.5066 119.6335 120.1039 120.2625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 10 10 19 19 19 8 8 21 21 15 15 10 10 10 11 11 11 30 30 30 8 8 8 11 11 11 30 30 30 8 8 10 10 30 30 3 3 3 7 7 7 31 31 31 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 13 13 13 7 7 15 15 7 7 12 12 2 2 11 11 4 4 11 11 12 12 39 39 15 15 20 20 15 15 18 18 3 3 3 5 5 5 6 6 17 17 4 4 24 24 4 4 22 22 21 21 26 26 21 21 25 25 24 24 45 45 24 24 46 46 25 25 47 47 26 26 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 9 9 10 10 10 10 10 10 12 12 8 8 8 19 19 15 15 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 13 14 2 7 32 1 7 32 11 16 7 9 31 5 23 11 17 22 24 3 9 31 3 9 31 3 9 31 1 2 32 1 2 32 1 2 32 12 15 12 15 12 15 1 13 14 1 13 14 1 13 14 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 16 2 16 4 17 4 17 18 39 18 39 18 20 18 20 17 40 17 40 16 40 16 40 6 22 6 22 42 43 44 42 43 44 21 41 21 41 20 41 20 41 25 26 25 26 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 28.2006 -90.379 149.0645 101.506 -15.2608 -144.0829 -115.6678 2.4087 127.5296 -0.8372 179.8625 -132.4186 113.8088 -9.7822 0.0732 178.3437 -179.5788 0.122 0.2635 -178.7151 -95.7249 21.1681 144.9796 151.6131 -91.4939 32.3176 24.0692 140.9621 -95.2263 -4.2328 -124.7396 118.9505 117.5641 -2.9427 -119.2527 -121.6342 117.859 1.5491 115.6673 -66.3627 2.559 -179.471 -118.4059 59.564 84.4684 -157.8438 -29.8433 -29.6833 88.0044 -143.995 -154.269 -36.5812 91.4193 -172.2559 -53.2309 66.8684 74.535 -166.4399 -46.3406 -55.2779 63.7471 -176.1536 66.3067 -174.4252 -53.4631 178.8908 -61.8411 59.1211 -53.2436 66.0244 -173.0134 -1.1817 178.1253 -179.4609 -0.154 2.7146 -176.9905 -179.4573 0.8377 178.7305 -0.8568 -0.5022 179.9105 179.4626 -0.7902 -0.8467 178.9006 0.49 -179.4605 -179.9296 0.1199 0.1629 -179.8845 -179.581 0.3715 -179.5271 1.0142 0.214 -179.2446 35.4245 -83.2703 158.0119 -146.3683 94.937 -23.7809 179.8728 -2.3148 -0.6674 177.145 0.0408 -177.72 178.8643 1.1034 -155.9648 25.0272 25.1243 -153.8837 -178.5967 2.8953 0.4261 -178.0819 178.5155 -0.1543 -0.5037 -179.1734 -0.0971 -179.6094 178.4163 -1.096 0.2536 -179.1286 178.9361 -0.446 -0.1588 179.9243 179.3514 -0.5654 0.0807 179.9974 179.4542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2424999999997 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326539 0.000000 3.170462 4.540033 0.000000 5.253009 4.674900 4.042861 0.000000 4.993192 6.106791 2.264775 3.902378 0.000000 7.948892 6.377500 7.903505 4.116338 7.681371 0.000000 2.413838 2.452532 2.382040 3.023373 3.911906 6.228268 0.000000 2.411065 3.435318 1.457826 3.394281 2.726047 6.840511 1.540727 0.000000 1.481464 3.245491 2.458527 4.762164 3.804467 7.703719 2.480209 1.562619 0.000000 1.396489 1.498842 3.252808 4.470837 5.122922 7.099757 1.563655 2.453089 2.385049 0.000000 3.336147 2.318044 3.653168 2.357730 4.602571 4.803778 1.493739 2.527794 3.359943 2.389650 0.000000 3.244473 1.363415 4.658923 3.652518 5.813965 5.019943 2.381550 3.420543 3.675544 2.323915 1.420656 0.000000 2.417581 3.436107 3.739381 5.006639 4.472125 7.241434 3.338077 2.542302 1.519829 3.226395 3.607019 3.633304 0.000000 2.364462 4.566395 2.712659 5.965387 3.991471 9.143857 3.704564 2.594197 1.515884 3.519343 4.797266 5.155769 2.542003 0.000000 4.652690 3.593428 4.372256 1.386115 4.704013 3.621550 2.644389 3.357763 4.415798 3.772783 1.390729 2.403990 4.459638 5.816211 0.000000 4.502021 2.438923 5.970329 4.218500 6.877553 4.262343 3.725202 4.673378 4.879155 3.678735 2.482416 1.399572 4.501834 6.376333 2.833434 0.000000 5.613930 4.130753 5.741616 2.455898 5.948618 2.372625 3.888020 4.619336 5.463477 4.735029 2.436614 2.772237 5.196961 6.929765 1.410111 2.447312 0.000000 5.531259 3.665585 6.400456 3.724805 6.909410 2.871234 4.286437 5.139278 5.637126 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5.278862 4.742785 4.214174 0.000000 4.994250 6.312859 2.336679 4.148745 0.000000 8.092010 6.487347 8.166155 4.191218 8.135498 0.000000 2.430623 2.476603 2.432965 3.061710 4.034135 6.321748 0.000000 2.401538 3.543210 1.491608 3.416388 2.800010 7.014950 1.551757 0.000000 1.516079 3.345638 2.499885 4.685343 3.831693 7.752962 2.475578 1.557408 0.000000 1.424994 1.526678 3.211874 4.523552 5.191104 7.214141 1.571143 2.460548 2.413505 0.000000 3.383202 2.342911 3.778318 2.401565 4.850097 4.881500 1.514860 2.604569 3.342184 2.418720 0.000000 3.348311 1.396272 4.758207 3.690227 6.074384 5.098101 2.394237 3.532391 3.727511 2.360580 1.411026 0.000000 2.506066 3.492596 3.831363 4.762614 4.590364 7.121808 3.251029 2.559378 1.543077 3.217675 3.447273 3.584659 0.000000 2.429807 4.710645 2.810304 5.917439 3.900072 9.180049 3.792840 2.604869 1.532037 3.636227 4.832383 5.241201 2.542489 0.000000 4.695676 3.640024 4.528477 1.408644 4.993155 3.696534 2.664741 3.421548 4.368319 3.811846 1.404059 2.418121 4.245050 5.798668 0.000000 4.631560 2.479395 6.105931 4.257503 7.206110 4.322309 3.751346 4.816160 4.951435 3.730347 2.482590 1.413806 4.473853 6.462059 2.849540 0.000000 5.701125 4.193899 5.924581 2.477791 6.303696 2.427683 3.924024 4.731802 5.461362 4.795434 2.457506 2.802197 5.030733 6.935905 1.423748 2.470226 0.000000 5.647799 3.719928 6.570492 3.757194 7.276965 2.918112 4.319863 5.279774 5.679303 4.735947 2.826802 2.406763 5.106090 7.198162 2.450191 1.404948 1.422321 0.000000 4.392663 5.883879 1.401407 4.476811 1.252498 8.590181 3.590987 2.478811 3.511994 4.575446 4.726662 5.872523 4.636193 3.499361 5.154354 7.140520 6.551354 7.403217 0.000000 7.081361 5.678070 6.927738 2.914044 6.895083 1.277322 5.180322 5.828861 6.681597 6.209853 3.811266 4.287283 6.191536 8.088179 2.518710 3.830154 1.485159 2.533418 7.325806 0.000000 6.662842 6.025008 5.445927 1.412803 4.918065 3.666311 4.474183 4.730350 5.977643 5.921782 3.695594 4.848596 5.897651 7.148236 2.430787 5.119787 2.848672 4.269975 5.462069 2.504293 0.000000 7.408270 6.392855 6.623402 2.429757 6.197921 2.408875 5.310714 5.730871 6.811651 6.601258 4.210118 5.070051 6.490071 8.087672 2.807205 4.952251 2.483325 3.810909 6.755082 1.466648 1.377508 0.000000 5.323890 6.929836 2.392588 5.695900 2.467986 9.875004 4.682992 3.791175 4.695299 5.501139 5.951758 7.061205 5.977941 4.406873 6.426811 8.380810 7.844198 8.695692 1.511075 8.599354 6.616888 7.956333 0.000000 7.397827 7.133207 5.582938 2.400696 4.560477 4.958113 5.226193 5.198864 6.566673 6.772589 4.797683 6.082556 6.658202 7.515440 3.716005 6.513710 4.317835 5.735819 5.236872 3.899209 1.477142 2.550352 6.213746 0.000000 8.794893 8.412929 6.908038 3.689119 5.778973 5.339517 6.567078 6.606309 7.988705 8.108640 6.075623 7.305213 8.058580 8.918944 4.904602 7.600303 5.263278 6.674755 6.469586 4.513023 2.514870 3.059656 7.294924 1.422928 0.000000 6.963424 7.176889 4.732606 2.793447 3.335732 6.135030 4.990844 4.605846 5.990274 6.545342 4.950315 6.327993 6.263463 6.702878 4.181356 7.009726 5.102852 6.460897 4.114601 4.989835 2.518405 3.779411 5.029493 1.421669 2.452493 0.000000 9.665276 9.534413 7.442245 4.830637 6.024522 6.720417 7.503605 7.365440 8.775519 9.071857 7.212200 8.509375 8.950551 9.530102 6.142082 8.909251 6.621502 8.040291 6.764313 5.911554 3.807754 4.451310 7.385484 2.457123 1.409012 2.827309 0.000000 8.040187 8.467826 5.489525 4.189091 3.752210 7.367216 6.176171 5.646613 7.010891 7.711399 6.297001 7.690077 7.380622 7.503149 5.583867 8.413433 6.495800 7.865010 4.571142 6.282706 3.810276 4.972548 5.167078 2.455837 2.824861 1.410485 2.446232 0.000000 9.336192 9.564959 6.830343 5.036774 5.164035 7.624907 7.341638 6.959956 8.352133 8.902841 7.312898 8.683750 8.658276 8.903364 6.432057 9.274072 7.154368 8.568128 5.942695 6.677062 4.318644 5.249817 6.427885 2.841711 2.449423 2.450738 1.415771 1.414134 0.000000 3.202743 3.227081 2.408064 3.139874 4.062915 6.645511 1.102434 2.173565 3.342751 2.235176 2.182284 3.144159 4.297989 4.446319 3.042658 4.428114 4.344873 4.880585 3.455017 5.469798 4.485789 5.434211 4.292819 5.066746 6.318938 4.811996 7.175873 5.897124 6.999861 0.000000 3.360071 4.214704 2.117926 2.861946 2.308092 6.502667 2.235856 1.101903 2.225711 3.391297 2.766608 3.871438 2.683330 3.151011 3.135202 4.971029 4.407876 5.162213 2.512992 5.303571 4.016083 5.046157 3.998024 4.399531 5.817212 3.773804 6.560193 4.846696 6.158120 2.796800 0.000000 2.053486 2.089421 3.619912 5.246349 5.809181 7.938583 2.299653 3.267330 3.282756 1.098882 3.228892 3.092415 4.247835 4.251666 4.585340 4.377060 5.548237 5.436885 5.007759 6.952146 6.635788 7.336958 5.674536 7.433103 8.716719 7.199378 9.643230 8.302080 9.464337 2.502462 4.272736 0.000000 3.463648 4.527432 4.086111 4.870997 4.261028 7.262240 3.928037 2.927293 2.184921 4.186341 4.076484 4.429368 1.105043 2.756712 4.593377 5.218883 5.365201 5.623838 4.571112 6.330915 5.842314 6.464622 5.964583 6.450794 7.822045 5.957722 8.621583 6.979096 8.256366 4.900026 2.676089 5.218104 0.000000 2.684816 3.701760 4.651867 5.790423 5.564082 7.821070 4.051609 3.497107 2.170666 3.614780 4.241196 4.052667 1.102926 2.808439 5.135904 4.819264 5.780659 5.620273 5.526755 6.990841 6.924796 7.426890 6.774726 7.740205 9.133915 7.365460 10.044303 8.472958 9.755350 5.107863 3.759526 4.542351 1.792459 0.000000 2.847203 2.961402 4.194686 4.139745 4.945820 6.094576 2.975169 2.741542 2.214889 3.075794 2.700300 2.722164 1.102280 3.515566 3.400785 3.454863 4.019366 4.019893 5.048157 5.216644 5.235813 5.666937 6.448035 6.185167 7.551084 6.021304 8.568759 7.260905 8.447931 4.063241 2.752000 4.164066 1.788155 1.785616 0.000000 2.707725 4.960388 3.875142 6.779228 4.956651 9.741381 4.557991 3.542683 2.166165 4.090569 5.474049 5.636863 2.727671 1.103181 6.503731 6.762743 7.520899 7.609456 4.595671 8.723907 8.010485 8.852867 5.435364 8.469558 9.881655 7.710542 10.534913 8.537747 9.934212 5.302728 4.081211 4.668394 2.997480 2.541462 3.772453 0.000000 3.410405 5.521267 3.010390 5.924724 3.364486 9.264404 4.316630 2.883892 2.179576 4.483869 5.255362 5.840730 2.845723 1.104581 6.006943 7.003440 7.151585 7.567960 3.251922 8.158013 7.023156 8.007530 4.221604 7.231610 8.601723 6.303084 9.105994 6.981833 8.387823 4.930846 3.065171 5.176529 2.612221 3.261168 3.833418 1.790259 0.000000 2.614378 5.006565 2.522631 6.264379 3.959530 9.774424 3.921704 2.864340 2.179189 3.711534 5.196359 5.660585 3.498672 1.100751 6.228904 6.979355 7.461497 7.760728 3.244912 8.633553 7.535809 8.568354 3.814231 7.807810 9.184723 6.923898 9.723084 7.630181 9.029888 4.337372 3.593032 4.066729 3.799554 3.772561 4.364885 1.790608 1.796796 0.000000 5.028744 2.756147 6.912649 5.349411 8.148242 5.011087 4.572317 5.632599 5.539661 4.218481 3.465416 2.182728 4.992090 6.992312 3.941815 1.092523 3.469440 2.191142 8.026240 4.722773 6.193789 5.944715 9.238190 7.599617 8.665900 8.096683 9.986993 9.499659 10.365852 5.265972 5.880701 4.746327 5.808641 5.112043 4.033904 7.144533 7.618704 7.515824 0.000000 6.659888 4.648148 7.655692 4.624346 8.270286 2.570053 5.414464 6.350409 6.696496 5.773435 3.920860 3.417684 6.000019 8.202928 3.424313 2.184889 2.151600 1.094981 8.456160 2.702746 4.889728 4.145260 9.761395 6.364733 7.152303 7.226427 8.547845 8.610656 9.202198 5.955190 6.180403 6.441887 6.465419 6.434043 4.898944 8.560240 8.551402 8.806490 2.556079 0.000000 8.473462 7.475657 7.556434 3.415312 6.905972 2.654549 6.375925 6.722314 7.815507 7.689154 5.301790 6.140496 7.449572 9.041715 3.899076 5.933212 3.472229 4.704857 7.559025 2.191357 2.138778 1.092424 8.716789 2.806108 2.809540 4.145799 4.131346 5.132040 5.132861 6.459039 5.969050 8.420525 7.332768 8.385995 6.645492 9.815369 8.884934 9.534375 6.881424 4.860164 0.000000 5.017825 6.824328 2.512810 6.354696 3.287648 10.480772 4.810613 3.981083 4.609500 5.323372 6.218479 7.171842 6.025453 4.132169 6.901063 8.549395 8.321189 9.030384 2.165134 9.214682 7.404049 8.705317 1.101036 7.142682 8.272483 6.021637 8.432364 6.246455 7.512407 4.453454 4.439047 5.353564 6.135876 6.685391 6.587768 5.060383 4.134471 3.317835 9.317742 10.117334 9.532282 0.000000 5.796288 7.103382 2.843432 5.568526 3.022946 9.742815 4.785726 4.205481 5.321689 5.712006 5.994648 7.156834 6.607893 5.265381 6.377589 8.446400 7.782677 8.691308 2.146747 8.469035 6.416476 7.766151 1.105611 5.944082 6.912881 4.851920 6.965917 4.933888 6.068953 4.160828 4.412254 5.775251 6.671895 7.456540 6.931559 6.313077 5.176791 4.661097 9.334573 9.743021 8.494390 1.782407 0.000000 6.204360 7.896157 3.307965 6.345261 2.657219 10.506312 5.634039 4.592657 5.415679 6.490170 6.827563 7.976344 6.588801 4.945147 7.191046 9.263884 8.585892 9.506361 2.148575 9.235752 7.123764 8.480960 1.100024 6.541308 7.532646 5.233656 7.442126 5.109638 6.331302 5.306213 4.620044 6.723972 6.411149 7.381605 7.124071 5.931856 4.542938 4.418870 10.143730 10.552429 9.156972 1.809862 1.788760 0.000000 9.306243 8.644998 7.668595 4.049580 6.723898 4.788737 7.024218 7.247685 8.595506 8.512961 6.337984 7.447516 8.570496 9.640996 5.062366 7.555541 5.142974 6.498245 7.365836 4.164441 2.734794 2.786898 8.228331 2.186844 1.095282 3.447443 2.170403 3.919875 3.438788 6.793376 6.497142 9.107490 8.397229 9.613678 7.945693 10.567247 9.391093 9.941065 8.579565 6.830260 2.262195 9.166914 7.812502 8.534716 0.000000 5.958920 6.382400 3.739436 2.483096 2.377854 6.256324 4.144393 3.575405 4.930859 5.658651 4.275986 5.654717 5.266293 5.610350 3.749249 6.473600 4.854912 6.110218 3.175023 5.041098 2.745903 4.063473 4.276562 2.187598 3.447954 1.092881 3.920035 2.167175 3.435608 4.077448 2.723877 6.355141 4.974145 6.366276 5.120621 6.619308 5.222871 5.851042 7.538323 6.972825 4.646010 5.206429 4.267914 4.563733 4.358913 0.000000 10.727543 10.507345 8.510673 5.798573 7.095532 7.235862 8.527317 8.445265 9.860362 10.090695 8.180909 9.444289 10.012755 10.625376 7.059081 9.764105 7.416745 8.819143 7.823236 6.566218 4.684036 5.122518 8.375120 3.447063 2.170973 3.922644 1.095372 3.440359 2.181436 8.167242 7.647398 10.637391 9.680060 11.102415 9.597937 11.629716 10.196386 10.810676 10.827072 9.241271 4.616685 9.426558 7.902612 8.397126 2.492695 5.015397 0.000000 7.990566 8.728852 5.246505 4.826133 3.288041 8.272484 6.356031 5.612570 6.899116 7.822102 6.699667 8.094119 7.383146 7.170034 6.174674 8.941803 7.209864 8.526665 4.122954 7.145788 4.682463 5.907470 4.547647 3.441911 3.919898 2.166141 3.443262 1.095120 2.184345 6.082561 4.863607 8.388087 6.925598 8.446555 7.426577 8.209164 6.564213 7.227404 10.010638 9.336988 6.141234 5.645046 4.421114 4.301448 5.014957 2.479707 4.352255 0.000000 10.198121 10.558058 7.546841 6.102981 5.766630 8.682325 8.275173 7.811727 9.184461 9.821755 8.339419 9.723181 9.544465 9.611671 7.504452 10.350383 8.248989 9.661668 6.533550 7.760159 5.414232 6.323643 6.833468 3.937333 3.441448 3.443670 2.181930 2.182156 1.095624 7.894487 7.028708 10.351009 9.095187 10.633926 9.404891 10.649386 9.035687 9.685319 11.442538 10.296715 6.146069 7.928676 6.461200 6.586095 4.341684 4.339047 2.514285 2.522234 0.000000 0.1996431 0.1510761 0.0927453 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= 321 322 322 322 322 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 23005 NPrTT= 119010 LenC2= 19461 LenP2D= 59797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.22D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 321 322 322 322 322 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1337.58320429606 -1337.02403270213 0.559171593932 -1337.63019325773 -0.606160555596 -1337.96290313868 -0.332709880949 -1338.03544606574 -0.072542927064 -1338.09158776384 -0.056141698100 -1338.09801502806 -0.006427264221 -1338.09972564484 -0.001710616776 -1338.09983020671 -0.000104561872 -1338.09986992302 -0.000039716311 -1338.09987443818 -0.000004515156 -1338.09977820056 0.000096237620 -1338.09979961510 -0.000021414545 -1338.09979596781 0.000003647291 -1338.09980004020 -0.000004072386 -1338.09980018254 -0.000000142341 -1338.09980018621 -0.000000003671 -1338.09980018643 -0.000000000219 -1338.09980018642 0.000000000010 -1338.09980019 19 1.333296217349e+03 -8.745349197430e+03 3.263118926329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36293020e-02 2.44514505e+00 6.48218124e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012632459 0.015751726 0.006617890 0.016426068 -0.009765953 0.007705182 0.009310986 0.001247491 0.012302453 -0.001455845 0.002110335 -0.000765191 -0.043107756 -0.010911949 -0.050355070 -0.019061239 -0.081521831 -0.020109804 -0.001944598 -0.001428345 0.009270914 0.000850394 0.001943085 -0.001604270 -0.002235994 -0.001464237 -0.004178080 0.005968413 -0.004691049 0.002990051 0.012536534 -0.018974900 -0.000063999 -0.017750246 0.004373167 0.001036819 0.002955188 -0.007444474 -0.009938656 0.002569449 0.011257074 -0.001448939 0.008405533 0.003363560 0.000026829 0.004970430 -0.004690638 -0.001035636 -0.004198326 -0.003208292 -0.001302260 -0.001800002 -0.010456899 -0.002832969 0.033403169 0.013093164 0.037387258 0.014586706 0.071976341 0.018382184 -0.000658367 0.031484704 0.007043471 -0.006083622 -0.026662211 -0.005043049 -0.002848482 0.018951454 0.010649453 -0.001130225 -0.012995072 -0.000573999 -0.003837442 -0.006619622 0.000749300 0.012392980 0.002799985 -0.005277841 -0.009693315 -0.001487517 0.004546260 0.004579427 0.008517331 -0.004208413 -0.008437918 0.008328605 0.001400178 0.002784053 0.000115086 -0.006981066 0.005786150 0.001193024 0.003588058 -0.005142056 0.002466331 0.003090351 -0.004393757 0.003368603 -0.003627186 0.002963182 0.002130125 0.000508650 -0.003104665 -0.002353592 0.001276848 0.001811495 -0.003761037 -0.002280860 -0.003423206 0.002258684 -0.005189321 -0.000844030 -0.000597582 0.001205897 0.003240811 -0.002158558 -0.000021986 -0.001650270 0.002005423 0.000285291 -0.002042103 0.003520582 -0.000140208 -0.000432063 -0.003369636 -0.002655657 -0.002590972 -0.000655259 -0.001216261 -0.001895090 0.000163595 -0.002294051 -0.000126549 -0.003031852 0.001500097 -0.003066034 0.000009214 0.000605691 -0.003638199 -0.000416376 0.002152901 0.001183774 0.002953924 -0.001572171 -0.002764827 0.003284269 0.000394919 0.081521831 0.013453322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1338.12421790272 -1338.12421407665 0.000003826070 -1338.12421788445 -0.000003807800 -1338.12412444518 0.000093439276 -1338.12413680767 -0.000012362498 -1338.12412113309 0.000015674581 -1338.12413822458 -0.000017091490 -1338.12413914559 -0.000000921003 -1338.12413914648 -0.000000000889 -1338.12413914704 -0.000000000566 -1338.12413914703 0.000000000015 -1338.12413914717 -0.000000000146 -1338.12413915 12 1.331808962492e+03 -8.659603114305e+03 3.221083687448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.064254 -0.054343 -0.049048 -0.021101 0.019873 0.028299 0.033927 0.042938 0.052518 0.072580 0.077328 0.081497 0.090510 0.092710 0.096183 0.101317 0.105136 0.111406 0.114474 0.117691 0.120983 0.124133 0.126762 0.130641 0.131461 0.133218 0.142779 0.144063 0.147137 0.154688 0.156775 0.163392 0.163950 0.168982 0.178316 0.182153 0.186639 0.189475 0.191701 0.194102 0.196083 0.201875 0.204567 0.213582 0.221678 0.225435 0.227059 0.231645 0.235306 0.247337 0.250592 0.254576 0.260677 0.264220 0.264766 0.272431 0.276320 0.278187 0.285173 0.288464 0.291658 0.296252 0.299848 0.306163 0.312950 0.315887 0.324047 0.325414 0.331773 0.333029 0.335240 0.338858 0.344183 0.346765 0.354022 0.357223 0.358517 0.360812 0.366186 0.371214 0.373508 0.377543 0.381162 0.382179 0.390863 0.393515 0.398439 0.404149 0.410667 0.418212 0.421014 0.425611 0.428218 0.435734 0.438954 0.444452 0.449240 0.454324 0.456802 0.461552 0.466258 0.482821 0.488043 0.494531 0.502750 0.514781 0.523067 0.524345 0.544349 0.553841 0.558042 0.571019 0.574887 0.582393 0.587892 0.591160 0.599325 0.611282 0.615596 0.622221 0.636083 0.641631 0.660697 0.673073 0.677453 0.683587 0.699629 0.707878 0.723569 0.758143 0.773272 0.775684 0.798268 0.805869 0.816620 0.820708 0.838263 0.842742 0.854772 0.865328 0.870949 0.876336 0.889349 0.892445 0.913366 0.919106 0.931071 0.935084 0.950761 0.955327 0.961168 0.965498 0.973678 0.981400 0.987616 1.003425 1.012346 1.015645 1.038436 1.046272 1.059318 1.062863 1.076050 1.087815 1.102464 1.106238 1.115296 1.122486 1.134425 1.143444 1.158333 1.169856 1.174538 1.184420 1.193079 1.204613 1.213715 1.224131 1.252391 1.263632 1.277897 1.293995 1.301278 1.343740 1.350397 1.387890 1.422846 1.423604 1.477642 1.501429 1.669793 1.687891 1.715021 1.760791 1.787883 1.870464 22.267632 22.352824 22.393799 22.442751 22.477604 22.511877 22.527404 22.554816 22.559570 22.588480 22.589900 22.602377 22.608769 22.632172 22.647470 22.656462 22.670530 22.679293 22.690862 22.723451 22.735959 22.775533 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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85925 0.95157 0.91340 1.14543 1.19769 1.06221 0.35939 0.36087 0.23150 1.13244 0.85918 0.95596 0.91140 1.11509 1.01216 1.27199 0.30988 0.21504 0.44486 1.13241 0.85926 0.94854 0.91629 1.17080 1.03753 1.20802 0.34911 0.22930 0.42144 1.13230 0.85936 0.94480 0.90827 0.99502 1.19562 1.25262 0.17984 0.37385 0.44881 1.13252 0.85917 0.97297 0.86958 1.08528 1.24570 1.04859 0.32689 0.42590 0.29434 1.13254 0.85917 0.97412 0.86686 1.31840 1.05038 0.99469 0.44731 0.23933 0.36471 1.17428 0.81393 0.72345 0.63280 0.86066 0.87956 0.90834 0.08791 0.03106 0.21169 1.17447 0.81384 0.74476 0.61775 0.96280 0.71481 0.86360 0.15919 -0.01093 0.08565 1.17458 0.81382 0.75244 0.47436 0.76785 0.89567 0.81415 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0.81397 0.74349 0.57166 0.94354 0.89702 0.80618 0.20926 0.02437 0.25298 1.17416 0.81433 0.72726 0.71791 0.95308 0.88099 0.91439 0.22130 0.16289 0.19378 1.17432 0.81384 0.75106 0.46715 0.90753 0.90684 0.80125 -0.17998 -0.16012 0.19870 1.17438 0.81400 0.75228 0.56319 0.90386 0.94149 0.76575 0.06596 0.17019 0.23025 1.17438 0.81387 0.75313 0.58549 0.95901 0.90124 0.74877 0.18987 0.02256 0.22247 1.17441 0.81412 0.75431 0.53223 0.93405 0.90911 0.76278 0.15773 -0.03471 0.23632 1.17441 0.81408 0.75516 0.53849 0.90836 0.93975 0.75660 -0.02484 0.15462 0.23208 1.17444 0.81413 0.75730 0.53670 0.92156 0.92389 0.75052 0.05932 0.07493 0.22507 0.50772 0.19234 0.50715 0.20970 0.51699 0.23140 0.50787 0.27325 0.50725 0.24925 0.51175 0.23988 0.50847 0.25553 0.50835 0.27223 0.50799 0.24524 0.51015 0.22788 0.50806 0.20494 0.50822 0.23174 0.50435 0.24168 0.50119 0.24394 0.50445 0.24686 0.51603 0.24200 0.51063 0.20332 0.51545 0.25254 0.51437 0.24175 0.51537 0.25160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.213726 -0.228015 -0.272693 -0.290481 -0.260934 -0.247502 -0.323688 -0.125946 0.333167 -0.110706 0.110148 0.210029 -0.717213 -0.734839 0.029400 -0.376093 0.240475 -0.392654 0.316001 0.088195 0.272436 -0.436755 -0.760089 0.319408 -0.381355 -0.370784 -0.240356 -0.248708 -0.237846 0.299935 0.283151 0.251609 0.218884 0.243499 0.248373 0.236000 0.219418 0.246777 0.261974 0.287004 0.260037 0.253967 0.254867 0.248691 0.241975 0.286048 0.232009 0.243883 0.233025 0.00000 -4.73296088e-02 2.46847498e+00 5.67106284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1203 6.2742 1.4414 6.4388 -164.0157 -173.6148 -166.0769 -8.0416 -6.3752 1.5615 3.8868 -5.7124 1.8255 -8.0416 -6.3752 1.5615 -184.3528 166.4019 37.4173 65.7501 24.1614 17.2325 33.1928 1.4762 48.8337 4.5073 -7872.0885 -6236.4282 -766.1385 -167.5631 19.8834 -483.2149 38.4665 165.9216 19.8700 -2335.1287 -1513.1866 -1184.1027 -23.7509 -6.0129 20.4634 0 -1338.1241391 4.267E-9 6.74E-6 2.8897545,-4.2469936,1.3572392,-5.9787405,-4.7398321,1.1609254 C01 [X(C23H20O6)] -0.0473296 2.468475 0.5671063 @ -0.000002674 -0.000001337 -0.000000405 -0.000000787 -0.000000173 0.000001621 -0.000015329 0.000008359 -0.000009784 0.000001160 -0.000000352 0.000003088 -0.000009868 0.000000982 -0.000020560 0.000004047 0.000004045 0.000007373 0.000005264 0.000002921 0.000001801 0.000006253 0.000007416 -0.000007374 0.000000684 0.000001326 -0.000002375 -0.000000872 0.000014164 -0.000000686 0.000001274 -0.000003390 0.000006320 0.000004625 0.000001803 0.000006046 -0.000000730 -0.000000802 -0.000002894 -0.000005350 -0.000000606 -0.000001356 0.000001921 0.000002255 -0.000002311 0.000000666 0.000000489 0.000003149 0.000000591 -0.000001707 0.000004478 0.000003728 0.000002139 0.000005328 0.000004665 -0.000018375 0.000025439 0.000003611 -0.000010422 0.000002128 0.000002609 -0.000006999 0.000001561 -0.000000366 0.000000389 0.000002842 -0.000024524 -0.000014596 0.000034660 -0.000003381 0.000002535 0.000000316 -0.000000888 -0.000003416 -0.000002569 0.000001495 -0.000004043 0.000000387 -0.000002536 0.000000919 0.000001342 -0.000000829 -0.000001486 -0.000004085 -0.000001765 -0.000005469 0.000000052 -0.000000477 0.000000531 0.000000170 0.000001075 0.000003361 -0.000000346 0.000000705 0.000003377 0.000001093 0.000000466 -0.000002866 -0.000000559 -0.000000168 -0.000000379 0.000001116 0.000001506 0.000001738 0.000000498 -0.000000834 0.000002595 -0.000001672 -0.000000706 -0.000000973 -0.000005264 0.000000952 0.000000664 -0.000004354 0.000002390 0.000002000 0.000005211 0.000003215 0.000000062 0.000005873 0.000003474 -0.000001375 0.000003254 0.000004076 0.000012289 -0.000018201 0.000003633 0.000003408 -0.000016909 0.000011245 0.000010163 -0.000018149 0.000002551 -0.000001194 0.000003178 -0.000001475 -0.000000890 -0.000000450 0.000000024 -0.000003012 -0.000000224 -0.000002802 -0.000002775 -0.000003805 -0.000001544 -0.000003296 -0.000003994 372.2424999999997 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000182678 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 372.2424999999997 0 1 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11325.inp" -scrdir="/scratch/" chk=000182678-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000059 0.086880 0.021990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2768.5863342396 330 776 330 103 103 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 0 372.2424999999997 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.448353 0.000000 3.088039 4.590168 0.000000 5.278862 4.742785 4.214175 0.000000 4.994250 6.312859 2.336679 4.148745 0.000000 8.092010 6.487347 8.166155 4.191217 8.135497 0.000000 2.430623 2.476603 2.432965 3.061710 4.034135 6.321747 0.000000 2.401538 3.543210 1.491609 3.416388 2.800010 7.014949 1.551757 0.000000 1.516079 3.345638 2.499885 4.685343 3.831693 7.752961 2.475578 1.557408 0.000000 1.424994 1.526678 3.211874 4.523553 5.191103 7.214140 1.571143 2.460548 2.413505 0.000000 3.383203 2.342911 3.778318 2.401565 4.850097 4.881499 1.514860 2.604569 3.342184 2.418721 0.000000 3.348311 1.396273 4.758208 3.690227 6.074383 5.098101 2.394238 3.532391 3.727511 2.360581 1.411026 0.000000 2.506067 3.492597 3.831363 4.762615 4.590364 7.121808 3.251029 2.559378 1.543077 3.217676 3.447274 3.584659 0.000000 2.429807 4.710644 2.810303 5.917439 3.900071 9.180048 3.792840 2.604869 1.532037 3.636226 4.832383 5.241201 2.542488 0.000000 4.695677 3.640024 4.528477 1.408643 4.993154 3.696533 2.664741 3.421547 4.368318 3.811847 1.404058 2.418122 4.245051 5.798668 0.000000 4.631561 2.479396 6.105931 4.257503 7.206110 4.322308 3.751346 4.816159 4.951435 3.730348 2.482590 1.413806 4.473853 6.462059 2.849541 0.000000 5.701126 4.193900 5.924581 2.477791 6.303697 2.427682 3.924025 4.731802 5.461363 4.795435 2.457506 2.802198 5.030734 6.935906 1.423749 2.470226 0.000000 5.647799 3.719928 6.570492 3.757194 7.276964 2.918112 4.319863 5.279774 5.679303 4.735948 2.826802 2.406763 5.106090 7.198162 2.450191 1.404947 1.422321 0.000000 4.392662 5.883878 1.401407 4.476812 1.252498 8.590180 3.590986 2.478811 3.511994 4.575446 4.726662 5.872522 4.636193 3.499360 5.154354 7.140519 6.551355 7.403217 0.000000 7.081362 5.678071 6.927738 2.914044 6.895083 1.277322 5.180322 5.828860 6.681597 6.209853 3.811266 4.287283 6.191537 8.088179 2.518710 3.830154 1.485159 2.533419 7.325805 0.000000 6.662842 6.025008 5.445927 1.412802 4.918065 3.666311 4.474183 4.730350 5.977643 5.921781 3.695593 4.848596 5.897651 7.148235 2.430787 5.119786 2.848672 4.269976 5.462069 2.504292 0.000000 7.408270 6.392855 6.623402 2.429757 6.197921 2.408875 5.310714 5.730871 6.811651 6.601258 4.210118 5.070051 6.490072 8.087672 2.807205 4.952251 2.483325 3.810910 6.755082 1.466648 1.377508 0.000000 5.323890 6.929836 2.392588 5.695901 2.467986 9.875004 4.682993 3.791175 4.695299 5.501139 5.951759 7.061206 5.977941 4.406873 6.426811 8.380811 7.844199 8.695693 1.511076 8.599354 6.616888 7.956333 0.000000 7.397827 7.133207 5.582938 2.400696 4.560477 4.958114 5.226193 5.198864 6.566673 6.772590 4.797683 6.082557 6.658203 7.515439 3.716005 6.513710 4.317835 5.735820 5.236872 3.899209 1.477143 2.550352 6.213746 0.000000 8.794894 8.412930 6.908039 3.689119 5.778973 5.339517 6.567078 6.606309 7.988705 8.108640 6.075623 7.305213 8.058581 8.918944 4.904601 7.600302 5.263278 6.674756 6.469587 4.513022 2.514871 3.059655 7.294925 1.422928 0.000000 6.963424 7.176889 4.732606 2.793446 3.335732 6.135029 4.990844 4.605846 5.990274 6.545342 4.950314 6.327993 6.263463 6.702878 4.181355 7.009725 5.102852 6.460897 4.114601 4.989834 2.518404 3.779410 5.029494 1.421668 2.452493 0.000000 9.665277 9.534414 7.442245 4.830637 6.024522 6.720417 7.503605 7.365441 8.775519 9.071857 7.212200 8.509376 8.950552 9.530102 6.142082 8.909251 6.621502 8.040291 6.764313 5.911553 3.807754 4.451310 7.385485 2.457124 1.409012 2.827309 0.000000 8.040187 8.467826 5.489525 4.189091 3.752210 7.367216 6.176171 5.646613 7.010891 7.711399 6.297001 7.690077 7.380623 7.503148 5.583867 8.413433 6.495800 7.865010 4.571142 6.282705 3.810276 4.972547 5.167078 2.455836 2.824861 1.410486 2.446231 0.000000 9.336192 9.564959 6.830343 5.036774 5.164034 7.624907 7.341637 6.959956 8.352133 8.902841 7.312897 8.683750 8.658277 8.903364 6.432056 9.274072 7.154368 8.568128 5.942695 6.677061 4.318644 5.249817 6.427885 2.841710 2.449423 2.450738 1.415771 1.414133 0.000000 3.202743 3.227081 2.408063 3.139875 4.062914 6.645510 1.102435 2.173565 3.342751 2.235177 2.182284 3.144159 4.297990 4.446319 3.042658 4.428115 4.344874 4.880586 3.455016 5.469798 4.485789 5.434210 4.292819 5.066746 6.318938 4.811995 7.175873 5.897124 6.999860 0.000000 3.360071 4.214704 2.117927 2.861946 2.308092 6.502666 2.235856 1.101903 2.225711 3.391297 2.766608 3.871439 2.683330 3.151011 3.135202 4.971029 4.407877 5.162213 2.512992 5.303571 4.016083 5.046157 3.998024 4.399531 5.817212 3.773804 6.560193 4.846696 6.158120 2.796801 0.000000 2.053486 2.089420 3.619912 5.246349 5.809181 7.938582 2.299653 3.267330 3.282756 1.098882 3.228892 3.092415 4.247835 4.251666 4.585340 4.377059 5.548237 5.436885 5.007759 6.952146 6.635787 7.336958 5.674537 7.433103 8.716719 7.199378 9.643231 8.302080 9.464336 2.502462 4.272736 0.000000 3.463648 4.527432 4.086111 4.870997 4.261028 7.262240 3.928037 2.927292 2.184921 4.186341 4.076484 4.429368 1.105042 2.756712 4.593377 5.218883 5.365202 5.623838 4.571112 6.330915 5.842315 6.464622 5.964584 6.450794 7.822045 5.957722 8.621583 6.979096 8.256366 4.900026 2.676089 5.218104 0.000000 2.684816 3.701760 4.651867 5.790422 5.564081 7.821069 4.051609 3.497106 2.170666 3.614779 4.241196 4.052666 1.102925 2.808439 5.135903 4.819263 5.780659 5.620271 5.526754 6.990841 6.924795 7.426890 6.774726 7.740205 9.133915 7.365459 10.044303 8.472958 9.755349 5.107862 3.759526 4.542351 1.792458 0.000000 2.847204 2.961402 4.194687 4.139745 4.945820 6.094575 2.975169 2.741542 2.214889 3.075794 2.700300 2.722163 1.102280 3.515566 3.400785 3.454863 4.019366 4.019892 5.048156 5.216644 5.235813 5.666937 6.448035 6.185167 7.551084 6.021304 8.568759 7.260905 8.447931 4.063241 2.752001 4.164066 1.788156 1.785615 0.000000 2.707725 4.960388 3.875142 6.779228 4.956651 9.741380 4.557991 3.542682 2.166165 4.090569 5.474049 5.636863 2.727670 1.103182 6.503731 6.762742 7.520899 7.609456 4.595670 8.723907 8.010484 8.852866 5.435364 8.469558 9.881655 7.710541 10.534913 8.537747 9.934212 5.302728 4.081210 4.668394 2.997479 2.541462 3.772453 0.000000 3.410405 5.521267 3.010390 5.924723 3.364485 9.264403 4.316629 2.883892 2.179576 4.483868 5.255362 5.840730 2.845723 1.104581 6.006943 7.003439 7.151585 7.567959 3.251921 8.158012 7.023156 8.007529 4.221604 7.231610 8.601723 6.303084 9.105994 6.981833 8.387823 4.930846 3.065170 5.176529 2.612220 3.261168 3.833417 1.790259 0.000000 2.614378 5.006565 2.522631 6.264379 3.959529 9.774424 3.921704 2.864340 2.179189 3.711533 5.196359 5.660585 3.498672 1.100750 6.228904 6.979355 7.461497 7.760728 3.244912 8.633553 7.535809 8.568354 3.814231 7.807810 9.184722 6.923898 9.723084 7.630181 9.029888 4.337371 3.593032 4.066729 3.799554 3.772561 4.364886 1.790609 1.796796 0.000000 5.028744 2.756147 6.912649 5.349411 8.148241 5.011086 4.572317 5.632598 5.539661 4.218482 3.465415 2.182727 4.992090 6.992312 3.941815 1.092523 3.469440 2.191142 8.026239 4.722773 6.193789 5.944715 9.238191 7.599617 8.665899 8.096682 9.986993 9.499659 10.365851 5.265972 5.880701 4.746327 5.808641 5.112042 4.033903 7.144532 7.618703 7.515824 0.000000 6.659888 4.648149 7.655693 4.624346 8.270286 2.570053 5.414465 6.350408 6.696496 5.773436 3.920860 3.417684 6.000020 8.202928 3.424314 2.184889 2.151600 1.094982 8.456160 2.702746 4.889728 4.145260 9.761395 6.364733 7.152303 7.226426 8.547845 8.610656 9.202198 5.955190 6.180403 6.441887 6.465419 6.434042 4.898944 8.560240 8.551402 8.806490 2.556078 0.000000 8.473463 7.475658 7.556434 3.415312 6.905972 2.654549 6.375925 6.722314 7.815507 7.689155 5.301790 6.140497 7.449573 9.041715 3.899076 5.933212 3.472229 4.704858 7.559026 2.191357 2.138779 1.092425 8.716790 2.806109 2.809539 4.145800 4.131347 5.132040 5.132861 6.459040 5.969050 8.420526 7.332768 8.385994 6.645493 9.815369 8.884934 9.534375 6.881424 4.860164 0.000000 5.017825 6.824327 2.512810 6.354696 3.287648 10.480771 4.810612 3.981083 4.609499 5.323371 6.218478 7.171842 6.025452 4.132168 6.901062 8.549394 8.321189 9.030384 2.165134 9.214682 7.404049 8.705316 1.101036 7.142682 8.272484 6.021637 8.432364 6.246455 7.512406 4.453453 4.439046 5.353564 6.135876 6.685390 6.587768 5.060383 4.134471 3.317834 9.317741 10.117334 9.532282 0.000000 5.796289 7.103382 2.843433 5.568527 3.022946 9.742815 4.785726 4.205482 5.321689 5.712006 5.994649 7.156835 6.607894 5.265381 6.377589 8.446400 7.782678 8.691309 2.146748 8.469035 6.416476 7.766151 1.105611 5.944082 6.912881 4.851920 6.965917 4.933888 6.068953 4.160828 4.412254 5.775252 6.671896 7.456540 6.931560 6.313077 5.176791 4.661097 9.334573 9.743022 8.494391 1.782408 0.000000 6.204359 7.896157 3.307964 6.345261 2.657219 10.506311 5.634038 4.592657 5.415678 6.490169 6.827562 7.976344 6.588801 4.945146 7.191045 9.263884 8.585892 9.506361 2.148575 9.235751 7.123763 8.480960 1.100024 6.541308 7.532646 5.233657 7.442126 5.109638 6.331302 5.306212 4.620044 6.723972 6.411148 7.381604 7.124070 5.931855 4.542938 4.418869 10.143729 10.552428 9.156972 1.809862 1.788760 0.000000 9.306243 8.644998 7.668595 4.049580 6.723898 4.788737 7.024218 7.247685 8.595506 8.512961 6.337983 7.447517 8.570496 9.640995 5.062366 7.555541 5.142974 6.498245 7.365835 4.164440 2.734794 2.786898 8.228331 2.186844 1.095281 3.447443 2.170402 3.919874 3.438788 6.793376 6.497141 9.107491 8.397229 9.613677 7.945693 10.567246 9.391092 9.941065 8.579565 6.830260 2.262195 9.166913 7.812502 8.534716 0.000000 5.958920 6.382400 3.739436 2.483096 2.377854 6.256323 4.144393 3.575405 4.930859 5.658650 4.275985 5.654717 5.266293 5.610349 3.749248 6.473600 4.854912 6.110218 3.175023 5.041097 2.745903 4.063472 4.276563 2.187598 3.447955 1.092882 3.920036 2.167175 3.435608 4.077448 2.723877 6.355141 4.974144 6.366275 5.120620 6.619307 5.222870 5.851041 7.538322 6.972825 4.646011 5.206429 4.267915 4.563733 4.358913 0.000000 10.727544 10.507346 8.510674 5.798574 7.095533 7.235862 8.527318 8.445265 9.860363 10.090696 8.180909 9.444290 10.012756 10.625376 7.059081 9.764106 7.416745 8.819143 7.823237 6.566217 4.684036 5.122518 8.375121 3.447064 2.170973 3.922644 1.095372 3.440359 2.181437 8.167242 7.647399 10.637392 9.680060 11.102415 9.597938 11.629716 10.196386 10.810676 10.827072 9.241271 4.616685 9.426559 7.902612 8.397127 2.492695 5.015398 0.000000 7.990567 8.728852 5.246505 4.826133 3.288041 8.272483 6.356032 5.612571 6.899116 7.822102 6.699667 8.094120 7.383146 7.170034 6.174674 8.941803 7.209864 8.526666 4.122954 7.145787 4.682463 5.907469 4.547647 3.441911 3.919899 2.166142 3.443262 1.095121 2.184345 6.082561 4.863607 8.388087 6.925598 8.446555 7.426577 8.209164 6.564213 7.227404 10.010638 9.336988 6.141234 5.645046 4.421114 4.301449 5.014956 2.479707 4.352255 0.000000 10.198121 10.558058 7.546841 6.102980 5.766630 8.682324 8.275172 7.811726 9.184461 9.821755 8.339418 9.723181 9.544465 9.611670 7.504451 10.350382 8.248988 9.661668 6.533550 7.760158 5.414231 6.323642 6.833467 3.937332 3.441448 3.443670 2.181930 2.182155 1.095623 7.894486 7.028707 10.351009 9.095187 10.633925 9.404891 10.649385 9.035687 9.685319 11.442538 10.296715 6.146069 7.928676 6.461200 6.586095 4.341683 4.339047 2.514286 2.522233 0.000000 C23H20O6 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 0 372.2424999999997 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1996431 0.1510761 0.0927453 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= 23005 NPrTT= 119010 LenC2= 19461 LenP2D= 59797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.22D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 321 322 322 322 322 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1337.61061479604 -1336.89359774541 0.717017050629 -1337.65262529049 -0.759027545078 -1338.01295458282 -0.360329292327 -1338.04485453009 -0.031899947270 -1338.11580755981 -0.070953029723 -1338.12174019650 -0.005932636692 -1338.12391016378 -0.002169967282 -1338.12402482985 -0.000114666066 -1338.12405205170 -0.000027221849 -1338.12405473529 -0.000002683590 -1338.12417358544 -0.000118850152 -1338.12419222181 -0.000018636368 -1338.12418910734 0.000003114470 -1338.12419256856 -0.000003461221 -1338.12419268905 -0.000000120492 -1338.12419269404 -0.000000004989 -1338.12419269445 -0.000000000415 -1338.12419269459 -0.000000000133 -1338.12419269470 -0.000000000112 -1338.12419269 20 1.331808649779e+03 -8.659602385484e+03 3.221083208771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 8.96D+02 2.05D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 3.94D+02 2.88D+00. 147 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.50D+00 6.77D-02. 147 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 9.60D-04 3.76D-03. 113 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 1.89D-07 3.17D-05. 17 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 2.37D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 6.28D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 721 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.566 24.449 343.651 -8.261 8.086 151.794 624.140 17.550 705.008 -49.897 32.419 268.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13423.700S 2017-10-16T23:41:45.000+02:00 -18.84498 -18.82539 -18.80643 -18.78878 -18.78248 -18.73291 -10.05290 -10.02045 -9.99998 -9.99790 -9.98604 -9.98533 -9.98379 -9.98084 -9.95178 -9.93803 -9.93677 -9.92827 -9.92559 -9.92522 -9.92349 -9.92279 -9.92069 -9.92001 -9.91716 -9.91674 -9.91572 -9.90008 -9.89895 -1.02886 -1.02741 -1.00425 -0.95956 -0.94854 -0.92591 -0.80970 -0.79359 -0.76680 -0.74950 -0.73998 -0.71652 -0.70959 -0.68905 -0.68558 -0.68037 -0.64171 -0.63861 -0.61488 -0.59949 -0.57870 -0.55851 -0.55505 -0.54562 -0.53401 -0.52353 -0.50648 -0.48957 -0.48394 -0.47616 -0.46890 -0.45764 -0.45138 -0.43742 -0.43333 -0.42764 -0.42326 -0.42018 -0.41636 -0.40842 -0.40591 -0.39501 -0.38987 -0.38550 -0.38463 -0.37671 -0.37350 -0.37243 -0.36528 -0.36018 -0.35396 -0.35276 -0.35141 -0.34518 -0.34279 -0.33937 -0.33466 -0.32397 -0.32248 -0.31777 -0.31619 -0.30989 -0.30545 -0.29822 -0.29663 -0.27409 -0.26472 -0.25141 -0.24528 -0.23931 -0.23319 -0.21440 -0.21154 -0.19314 -0.10153 -0.06773 -0.06426 -0.05435 -0.04905 -0.02111 0.01984 0.02829 0.03393 0.04293 0.05248 0.07257 0.07733 0.08147 0.09051 0.09270 0.09618 0.10133 0.10513 0.11141 0.11447 0.11769 0.12098 0.12413 0.12676 0.13064 0.13145 0.13322 0.14277 0.14405 0.14714 0.15468 0.15677 0.16339 0.16395 0.16898 0.17831 0.18216 0.18664 0.18947 0.19169 0.19410 0.19607 0.20187 0.20455 0.21358 0.22168 0.22542 0.22703 0.23159 0.23530 0.24733 0.25058 0.25455 0.26068 0.26420 0.26475 0.27242 0.27629 0.27814 0.28517 0.28847 0.29160 0.29626 0.29985 0.30615 0.31292 0.31587 0.32406 0.32540 0.33177 0.33300 0.33524 0.33886 0.34417 0.34677 0.35402 0.35722 0.35850 0.36082 0.36619 0.37117 0.37350 0.37753 0.38116 0.38217 0.39085 0.39351 0.39843 0.40414 0.41067 0.41820 0.42100 0.42559 0.42820 0.43571 0.43897 0.44444 0.44924 0.45433 0.45679 0.46156 0.46627 0.48281 0.48805 0.49453 0.50274 0.51479 0.52312 0.52433 0.54434 0.55384 0.55800 0.57101 0.57489 0.58241 0.58790 0.59114 0.59933 0.61128 0.61559 0.62222 0.63603 0.64161 0.66070 0.67306 0.67746 0.68355 0.69961 0.70788 0.72358 0.75813 0.77327 0.77568 0.79827 0.80586 0.81661 0.82071 0.83826 0.84272 0.85476 0.86531 0.87095 0.87634 0.88933 0.89242 0.91337 0.91911 0.93106 0.93509 0.95075 0.95530 0.96117 0.96549 0.97367 0.98139 0.98761 1.00340 1.01230 1.01562 1.03842 1.04626 1.05931 1.06285 1.07601 1.08779 1.10245 1.10622 1.11528 1.12248 1.13442 1.14345 1.15834 1.16984 1.17450 1.18438 1.19307 1.20461 1.21370 1.22410 1.25238 1.26361 1.27788 1.29398 1.30128 1.34374 1.35041 1.38788 1.42285 1.42365 1.47765 1.50143 1.66980 1.68786 1.71501 1.76077 1.78787 1.87046 22.26763 22.35283 22.39380 22.44274 22.47760 22.51188 22.52739 22.55482 22.55957 22.58848 22.58990 22.60237 22.60876 22.63217 22.64746 22.65645 22.67052 22.67929 22.69086 22.72345 22.73596 22.77553 22.79321 41.50521 41.51491 41.51967 41.53421 41.57463 41.57869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.213695 -0.228028 -0.272642 -0.290388 -0.260972 -0.247471 -0.323734 -0.126338 0.333199 -0.110675 0.110135 0.209991 -0.717121 -0.734735 0.028981 -0.375990 0.240816 -0.392691 0.315974 0.088068 0.272383 -0.436721 -0.760043 0.319441 -0.381445 -0.370734 -0.240308 -0.248705 -0.237882 0.300060 0.283240 0.251637 0.218880 0.243494 0.248373 0.235981 0.219382 0.246763 0.261945 0.287018 0.260056 0.253972 0.254858 0.248701 0.241997 0.286051 0.231997 0.243890 0.233038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.213695 -0.228028 -0.272642 -0.290388 -0.260972 -0.247471 -0.023673 0.156902 0.333199 0.140962 0.110135 0.209991 -0.006374 -0.032610 0.028981 -0.114045 0.240816 -0.105673 0.315974 0.088068 0.272383 -0.176665 -0.002512 0.319441 -0.139449 -0.084682 -0.008311 -0.004816 -0.004845 0.00000 1.90591817e-01 -2.46107521e+00 -5.67734676e-01 3.37565552e+02 2.44487059e+01 3.43651106e+02 -8.26092589e+00 8.08620248e+00 1.51793810e+02 -7.1213 -4.5155 -0.0005 -0.0004 0.0006 8.2289 18.4005 26.9925 38.7647 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 18.1358 26.7773 38.7359 39.5347 51.6822 61.2048 69.1611 76.9085 94.5143 109.3053 124.1534 146.7349 165.5987 178.9320 183.8311 202.4329 225.5926 234.1433 258.4372 265.9146 287.3763 294.5551 314.2433 319.5616 334.3566 350.1143 377.1029 402.6332 419.1742 423.1395 457.6159 487.7016 497.8278 515.5460 527.5037 558.4418 568.6790 591.0328 597.2161 602.9493 613.5439 622.2473 627.1393 642.1203 663.3765 691.6764 701.3515 714.0792 735.1011 746.0185 762.6431 780.7626 783.4072 813.5843 834.0214 841.0306 858.3650 873.0054 875.2061 879.4335 882.3143 926.9045 938.7222 941.8404 951.5973 958.1981 975.3295 984.9282 985.1472 989.6693 998.0449 1004.8525 1008.0883 1017.9445 1031.1623 1041.9214 1044.2486 1053.7820 1088.5223 1121.9678 1127.3261 1168.5935 1173.5726 1189.3696 1191.1313 1195.9829 1200.6871 1205.1088 1238.0766 1248.6197 1249.3158 1257.7298 1278.8856 1281.6350 1286.5348 1315.4723 1321.0367 1333.7810 1337.0044 1379.6918 1383.8151 1385.7982 1394.7845 1397.4835 1436.1230 1445.0665 1452.1773 1454.2614 1455.6052 1463.0986 1469.4291 1473.9600 1479.2563 1485.0054 1551.2508 1580.0156 1587.1977 1611.1536 1613.6108 1633.5936 1643.4095 2995.4277 3001.8676 3006.2101 3050.7197 3081.2661 3091.6094 3097.5944 3099.7777 3107.8381 3109.8064 3121.1095 3130.4672 3140.8173 3142.1559 3153.2709 3155.4332 3166.0367 3182.5718 3183.1127 3183.6496 3.3924 2.6259 4.3724 1.7973 4.1886 4.7547 6.3555 3.9233 4.0074 5.8183 5.4194 5.4268 4.9398 1.2309 2.0970 3.4086 1.6369 6.4959 3.1891 5.6123 5.2487 6.9430 5.9288 4.0297 4.1448 2.8595 5.3817 2.8575 5.4554 3.1163 4.3927 8.8806 4.4636 5.0956 4.1819 6.4201 3.6746 7.4942 5.7509 5.3596 6.3616 4.9473 5.4560 5.3263 6.5337 2.9749 1.9824 6.0908 6.0446 5.5572 4.5150 2.4006 3.7519 5.6434 5.8415 1.4298 1.2797 1.6286 3.0110 3.6723 5.5906 1.8686 1.4305 1.7318 5.7899 3.9037 2.7388 1.3613 1.8052 2.9313 1.7900 1.5229 1.3483 3.6915 2.3371 3.5681 1.8916 2.3040 1.6024 1.8074 1.8754 2.1093 1.0637 1.8815 1.5755 2.1207 2.0913 2.3913 1.8584 1.7155 1.6952 2.3091 3.0556 1.7858 1.9671 1.9450 1.2490 2.1488 1.5233 1.2307 8.2084 1.2376 4.0532 1.4240 2.3746 4.2215 1.0572 1.0539 1.0530 1.1916 2.7850 1.0987 2.3408 1.0631 10.3086 6.6646 7.4432 6.2670 8.1500 9.0548 9.4985 1.0363 1.0365 1.0387 1.0855 1.0869 1.0989 1.0990 1.0938 1.0998 1.0904 1.1001 1.0853 1.0891 1.1024 1.0941 1.0896 1.0987 1.0935 1.0947 1.0960 0.0007 0.0011 0.0039 0.0017 0.0066 0.0105 0.0179 0.0137 0.0211 0.0410 0.0492 0.0688 0.0798 0.0232 0.0418 0.0823 0.0491 0.2098 0.1255 0.2338 0.2554 0.3549 0.3449 0.2425 0.2730 0.2065 0.4509 0.2729 0.5648 0.3287 0.5420 1.2445 0.6518 0.7980 0.6856 1.1796 0.7002 1.5424 1.2085 1.1480 1.4109 1.1286 1.2643 1.2939 1.6941 0.8385 0.5745 1.8299 1.9245 1.8223 1.5472 0.8622 1.3567 2.2009 2.3940 0.5959 0.5555 0.7313 1.3589 1.6734 2.5642 0.9459 0.7427 0.9051 3.0890 2.1117 1.5350 0.7781 1.0322 1.6916 1.0505 0.9060 0.8073 2.2537 1.4641 2.2822 1.2153 1.5074 1.1187 1.3405 1.4043 1.6971 0.8632 1.5681 1.3170 1.7872 1.7763 2.0461 1.6784 1.5758 1.5589 2.1521 2.9445 1.7283 1.9184 1.9831 1.2842 2.2523 1.6044 1.3803 9.2612 1.4003 4.6459 1.6385 2.8856 5.1938 1.3135 1.3132 1.3145 1.5028 3.5431 1.4064 3.0178 1.3812 14.6155 9.8027 11.0477 9.5849 12.5027 14.2370 15.1146 5.4783 5.5031 5.5308 5.9525 6.0797 6.1884 6.2130 6.1924 6.2587 6.2129 6.3137 6.2663 6.3303 6.4130 6.4097 6.3917 6.4888 6.5256 6.5351 6.5447 1.0671 0.7445 1.7966 0.3709 0.2554 0.2751 0.1132 4.2634 2.5959 1.7914 1.3216 0.8277 4.7257 0.1256 0.8442 3.7672 0.5647 1.8613 0.5333 0.9985 0.1955 4.7182 2.2833 4.8003 4.5293 2.0415 5.0713 0.1343 3.2601 4.9381 3.6430 3.0946 10.6325 7.3799 9.7157 1.7863 6.2387 20.8855 0.7900 5.3641 0.3281 8.5326 1.4440 9.9459 44.0316 8.0047 38.1807 12.3327 12.6417 6.7404 3.8147 84.5483 40.0063 83.4957 8.9913 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