Gaussian 09 GINC-KIMIK2068 CBGUSER 000270456 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 374.2384999999997 0 1 AuxInfo=1/0/N:13,14,12,29,28,27,26,24,25,9,11,10,8,21,20,16,17,15,18,23,22,19,7,4,3,2,5,6,1/E:(1,2)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:50OO1O1O1O1O1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s1s8;s8;s10;s10;;s15;;s7s15s17;s1s2s17;;s20;s3s15s20;s4s16s21;s16;s17s24;s20;s21;s26;s27s28;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19702.inp" -scrdir="/scratch/" chk=000270456.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 000270456 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 16 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 20 20 20 21 21 24 24 25 26 26 27 27 28 28 29 11 19 19 22 23 7 7 18 9 11 12 30 10 31 32 13 14 33 34 35 36 37 38 39 40 41 42 43 44 16 18 22 23 24 18 19 25 21 22 26 23 27 25 45 46 28 47 29 48 29 49 50 1.4714 1.3633 1.2065 1.2083 1.211 1.214 1.2114 1.5073 1.5378 1.5364 1.5321 1.1225 1.5434 1.1071 1.1109 1.5343 1.5339 1.1217 1.1036 1.106 1.0983 1.0955 1.0943 1.0952 1.0956 1.0938 1.0942 1.0999 1.0945 1.4064 1.4016 1.5113 1.5064 1.3989 1.4053 1.5028 1.3992 1.4075 1.4924 1.3969 1.4912 1.3973 1.3976 1.0976 1.095 1.4028 1.0946 1.4025 1.0943 1.395 1.0914 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 9 9 9 11 11 12 8 8 8 10 10 31 9 9 9 13 13 14 1 1 1 8 8 34 8 8 8 36 36 37 10 10 10 39 39 40 10 10 10 42 42 43 16 16 18 15 15 23 18 18 19 7 7 15 1 1 2 21 21 22 20 20 23 3 3 15 4 4 16 16 16 25 17 17 24 20 20 28 21 21 29 26 26 29 27 27 28 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 19 6 18 18 11 12 30 12 30 30 10 31 32 31 32 32 13 14 33 14 33 33 8 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 22 22 23 24 24 19 25 25 15 17 17 2 17 17 22 26 26 23 27 27 15 20 20 16 21 21 25 45 45 24 46 46 28 47 47 29 48 48 29 49 49 28 50 50 117.6495 127.1281 116.4434 116.4116 112.4503 110.5337 108.4005 110.2252 106.5038 108.5585 114.2591 109.1588 109.6651 109.3178 109.0673 104.9595 111.8067 109.4827 108.5353 110.3581 108.6275 107.9292 109.2218 101.5864 109.5609 112.758 112.4293 110.711 110.9421 111.4886 111.851 107.3711 107.4388 107.5265 111.5302 110.9442 111.768 107.2298 107.6307 107.5167 112.0433 111.2643 111.3191 107.1632 107.6275 107.1752 118.8126 118.7806 122.3658 121.3146 120.6317 118.0431 122.0712 119.8213 118.097 120.3574 118.9797 120.6573 124.2875 108.3745 127.261 120.4977 120.1084 119.3719 120.4618 119.9381 119.5999 121.6784 122.6273 115.6593 121.0789 122.8889 116.0023 120.0634 119.3851 120.5509 119.9311 119.7471 120.3214 119.7425 119.7288 120.5279 119.8294 119.6177 120.5526 120.1947 119.6073 120.1972 120.1793 119.6522 120.1682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 11 11 5 5 6 6 11 11 11 12 12 12 30 30 30 9 9 9 12 12 12 30 30 30 9 9 9 11 11 11 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 14 14 14 33 33 33 9 9 9 13 13 13 33 33 33 18 18 22 22 16 16 22 22 16 16 18 18 15 15 24 24 15 15 23 23 19 19 25 25 18 18 25 25 18 18 19 19 22 22 26 26 21 21 26 26 21 21 22 22 20 20 27 27 20 20 23 23 16 16 45 45 20 20 47 47 21 21 48 48 26 26 49 49 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 11 11 11 19 19 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 19 19 19 19 25 25 25 25 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 8 34 35 2 17 15 17 15 17 10 31 32 10 31 32 10 31 32 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 13 14 33 13 14 33 13 14 33 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 23 24 23 24 7 17 7 17 3 20 3 20 4 21 4 21 25 45 25 45 7 15 7 15 1 2 1 2 24 46 24 46 23 27 23 27 3 15 3 15 28 47 28 47 4 16 4 16 29 48 29 48 17 46 17 46 29 49 29 49 28 50 28 50 27 50 27 50 -105.494 135.1861 18.0587 -6.8505 176.1439 -116.9349 63.9192 64.4512 -114.6948 62.0343 -175.2346 -60.7558 -174.3098 -51.5788 62.9001 -55.4427 67.2884 -178.2328 64.4917 176.6351 -57.3458 -59.3358 52.8076 178.8267 -176.9116 -64.7682 61.2509 -65.831 53.7874 174.2226 59.0995 178.7179 -60.8469 175.3978 -64.9837 55.4514 62.6929 -174.6911 -57.1089 -59.9517 62.6643 -179.7535 -174.1929 -51.5769 66.0053 59.7157 179.1846 -60.8245 -62.3998 57.0692 177.0601 179.4634 -61.0677 58.9232 -64.6594 55.2878 174.7614 58.8151 178.7623 -61.7641 177.3794 -62.6735 56.8001 175.565 -3.2283 -6.7107 174.496 -176.6392 2.4923 5.7224 -175.1461 -151.681 26.2212 25.9581 -156.1397 166.5045 -15.4302 -14.672 163.3933 1.5101 -178.2236 -177.3219 2.9445 0.3009 -178.8424 179.0992 -0.0441 -125.8365 57.2722 55.3453 -121.546 -1.7197 178.078 177.126 -3.0763 1.8861 -177.9569 -179.8282 0.3288 153.879 -24.0012 -24.4193 157.7005 0.4706 -179.2081 178.7756 -0.9031 -164.0224 17.9508 15.821 -162.2057 -0.8447 178.9598 179.311 -0.8845 0.993 -178.8035 -179.2765 0.927 -0.755 179.5718 178.9211 -0.7521 0.5629 -179.6415 -179.2397 0.5559 0.2391 -179.5554 179.9103 0.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 300 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 50 50 50 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= 23436 NPrTT= 120967 LenC2= 18802 LenP2D= 57381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.94D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00239 0.00282 0.00293 0.00323 0.00347 0.00492 0.00660 0.00840 0.01053 0.01345 0.01457 0.01503 0.01628 0.01661 0.01696 0.01784 0.02045 0.02052 0.02076 0.02085 0.02088 0.02099 0.02105 0.02112 0.02120 0.02124 0.02805 0.03146 0.03344 0.03519 0.03601 0.03981 0.04429 0.04603 0.04666 0.04835 0.04952 0.05122 0.05320 0.05358 0.05466 0.05487 0.05511 0.05528 0.05547 0.05568 0.07276 0.08218 0.09000 0.11599 0.12569 0.13782 0.15825 0.15914 0.15949 0.15983 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16012 0.16025 0.16057 0.16071 0.16636 0.17023 0.17326 0.19427 0.22001 0.22513 0.22559 0.22926 0.23049 0.23825 0.24071 0.24482 0.24666 0.24718 0.24823 0.24938 0.25003 0.25023 0.25068 0.25560 0.25600 0.27229 0.28447 0.28734 0.28917 0.29067 0.29246 0.29539 0.29897 0.30778 0.30927 0.31225 0.31420 0.32127 0.32510 0.32718 0.32804 0.32841 0.33058 0.33189 0.33514 0.33801 0.33885 0.33963 0.34175 0.34209 0.34255 0.34277 0.34290 0.34308 0.34324 0.34358 0.34389 0.34434 0.34648 0.34675 0.35980 0.39140 0.40658 0.41592 0.42356 0.43346 0.44475 0.45245 0.45587 0.45651 0.45812 0.45882 0.46475 0.49706 0.54298 0.73711 0.89704 0.98458 1.00167 1.01339 RFO step: Lambda=-2.19558583D-08. 1 2 0.00110459 0.00000042 0.00000022 0.00000004 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 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 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2.11162 2.05606 2.10054 2.12654 2.05604 2.09924 2.06097 2.12297 2.10732 2.06195 2.11389 2.09735 2.06440 2.12143 2.09650 2.06469 2.12200 2.09703 2.09298 2.09318 2.09499 2.09479 2.09340 -1.88604 2.31675 0.26784 -0.07171 3.08758 -1.78366 1.34271 1.39566 -1.76115 1.12630 -3.02944 -1.03610 -2.96381 -0.83636 1.15698 -0.89258 1.23486 -3.05498 1.13092 3.13473 -0.97873 -1.06331 0.94051 3.11023 -3.09378 -1.08997 1.07976 -1.06748 1.02173 3.11822 1.14281 -3.05117 -0.95468 3.13826 -1.05572 1.04077 1.13959 -2.99272 -0.95528 -0.98536 1.16551 -3.08023 -2.98463 -0.83376 1.20368 1.05273 3.13474 -1.05252 -1.08809 0.99391 3.08984 -3.13445 -1.05245 1.04348 -1.02555 1.07710 -3.11575 1.13889 -3.04164 -0.95130 -3.08126 -0.97861 1.11172 3.09816 -0.04105 -0.07983 3.06415 -3.11435 0.04300 0.06429 -3.06154 -2.99419 0.12303 0.10969 -3.05628 -3.13423 -0.00438 0.00503 3.13488 0.00665 -3.13118 -3.13265 0.01271 0.03494 -3.12213 -3.13630 -0.01018 -2.74304 0.41632 0.42849 -2.69534 -0.02572 3.12510 3.08688 -0.04548 0.00256 -3.12859 3.13095 -0.00020 3.03194 -0.08533 -0.09658 3.06934 0.00491 -3.13617 3.13370 -0.00738 -3.10972 0.04380 0.02148 -3.10818 -0.00453 3.13593 -3.13582 0.00465 0.02753 -3.12357 -3.11796 0.01412 -0.00491 3.13744 3.13616 -0.00468 0.00457 -3.13847 -3.13586 0.00429 0.00015 -3.14000 3.14099 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.004744 0.001105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.817013e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 20 20 20 21 21 24 24 25 26 26 27 27 28 28 29 11 19 19 22 23 7 7 18 9 11 12 30 10 31 32 13 14 33 34 35 36 37 38 39 40 41 42 43 44 16 18 22 23 24 18 19 25 21 22 26 23 27 25 45 46 28 47 29 48 29 49 50 1.5025 1.3894 1.2516 1.2679 1.2708 1.2842 1.2782 1.5009 1.5533 1.5419 1.5475 1.1114 1.5541 1.1102 1.1096 1.5479 1.5479 1.1087 1.1033 1.1033 1.1048 1.1048 1.1065 1.1078 1.1057 1.1064 1.1081 1.1053 1.1058 1.4275 1.4205 1.5027 1.5036 1.4137 1.4182 1.504 1.4186 1.4248 1.4935 1.4168 1.4877 1.417 1.4029 1.0937 1.0924 1.4092 1.0944 1.4086 1.0944 1.4187 1.0949 1.0949 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 9 9 9 11 11 12 8 8 8 10 10 31 9 9 9 13 13 14 1 1 1 8 8 34 8 8 8 36 36 37 10 10 10 39 39 40 10 10 10 42 42 43 16 16 18 15 15 23 18 18 19 7 7 15 1 1 2 21 21 22 20 20 23 3 3 15 4 4 16 16 16 25 17 17 24 20 20 28 21 21 29 26 26 29 27 27 28 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 19 6 18 18 11 12 30 12 30 30 10 31 32 31 32 32 13 14 33 14 33 33 8 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 22 22 23 24 24 19 25 25 15 17 17 2 17 17 22 26 26 23 27 27 15 20 20 16 21 21 25 45 45 24 46 46 28 47 47 29 48 48 29 49 49 28 50 50 117.5125 126.5108 116.3466 117.1017 112.8754 111.2213 108.5749 111.0972 104.7434 107.98 116.8244 107.8304 108.6893 108.1018 109.0747 105.7646 111.9842 109.6426 108.7296 110.6577 108.6192 107.0583 110.1305 104.086 108.2521 111.1312 112.529 110.3403 110.7316 110.5682 111.5526 108.0294 107.8926 107.9328 110.6353 110.6554 112.4665 107.7032 107.8077 107.3811 110.8449 111.1125 110.9937 108.2969 107.7934 107.661 118.1951 120.0301 121.7408 121.6079 120.4252 117.9668 121.759 118.6078 119.6113 120.092 118.2101 121.6919 124.6403 110.4492 124.9022 121.6945 119.6442 118.6571 120.7144 119.8798 119.4031 121.1929 120.9888 117.8032 120.3525 121.8417 117.8022 120.2769 118.085 121.6378 120.7409 118.1407 121.1162 120.1693 118.2818 121.5489 120.1202 118.2983 121.5815 120.1511 119.9187 119.9303 120.0343 120.0228 119.9428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 11 11 5 5 6 6 11 11 11 12 12 12 30 30 30 9 9 9 12 12 12 30 30 30 9 9 9 11 11 11 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 14 14 14 33 33 33 9 9 9 13 13 13 33 33 33 18 18 22 22 16 16 22 22 16 16 18 18 15 15 24 24 15 15 23 23 19 19 25 25 18 18 25 25 18 18 19 19 22 22 26 26 21 21 26 26 21 21 22 22 20 20 27 27 20 20 23 23 16 16 45 45 20 20 47 47 21 21 48 48 26 26 49 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 11 11 11 19 19 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 18 18 18 18 19 19 19 19 25 25 25 25 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 8 34 35 2 17 15 17 15 17 10 31 32 10 31 32 10 31 32 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 13 14 33 13 14 33 13 14 33 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 23 24 23 24 7 17 7 17 3 20 3 20 4 21 4 21 25 45 25 45 7 15 7 15 1 2 1 2 24 46 24 46 23 27 23 27 3 15 3 15 28 47 28 47 4 16 4 16 29 48 29 48 17 46 17 46 29 49 29 49 28 50 28 50 27 50 27 -108.0416 132.7597 15.3655 -4.1054 176.9004 -102.2126 76.9134 79.9597 -100.9143 64.5099 -173.5934 -59.3832 -169.8335 -47.9369 66.2733 -51.1594 70.7373 -175.0526 64.8303 179.6377 -56.0459 -60.8931 53.9143 178.2307 -177.2305 -62.423 61.8933 -61.1699 58.5324 178.6515 65.4695 -174.8282 -54.7091 179.7993 -60.4984 59.6207 65.3345 -171.4324 -54.695 -56.4204 66.8127 -176.4499 -170.9693 -47.7362 69.0012 60.3061 179.5953 -60.3148 -62.3522 56.937 177.027 -179.6 -60.3108 59.7792 -58.7523 61.7198 -178.5111 65.2594 -174.2685 -54.4994 -176.537 -56.0649 63.7042 177.4986 -2.3591 -4.5881 175.5542 -178.4399 2.4652 3.6844 -175.4105 -171.5324 7.0639 6.3051 -175.0987 -179.5673 -0.2449 0.2938 179.6162 0.3884 -179.4024 -179.4744 0.7348 2.0163 -178.8724 -179.6902 -0.579 -157.1482 23.8608 24.5751 -154.4159 -1.4779 179.0495 176.8531 -2.6195 0.1463 -179.2537 179.3904 -0.0096 173.7025 -4.8968 -5.5489 175.8519 0.2802 -179.6894 179.5472 -0.4223 -178.1772 2.511 1.2256 -178.0861 -0.261 179.6741 -179.6689 0.2662 1.5757 -178.9675 -178.641 0.8158 -0.2813 179.7611 179.6872 -0.2703 0.2617 -179.8207 -179.6712 0.2464 0.0095 -179.9081 179.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2384999999997 AuxInfo=1/0/N:13,14,12,29,28,27,26,24,25,9,11,10,8,21,20,16,17,15,18,23,22,19,7,4,3,2,5,6,1/E:(1,2)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:50OO1O1O1O1O1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s1s8;s8;s10;s10;;s15;;s7s15s17;s1s2s17;;s20;s3s15s20;s4s16s21;s16;s17s24;s20;s21;s26;s27s28;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273283 0.000000 6.151447 5.794249 0.000000 6.904100 7.352001 5.219260 0.000000 3.731028 3.266709 3.324160 6.893867 0.000000 4.911639 3.592348 2.926720 6.546284 2.171764 0.000000 3.944669 3.112656 2.787421 6.130485 1.214029 1.211351 0.000000 2.452325 3.681723 7.398295 9.061974 4.378024 6.110306 5.147360 0.000000 3.008573 3.478432 6.527867 9.070320 3.313378 5.141832 4.265446 1.537818 0.000000 3.743224 3.273741 6.987790 9.827894 3.667930 5.020452 4.456748 2.587895 1.543374 0.000000 1.471389 2.746419 7.339013 8.367234 4.504116 5.818228 4.932668 1.536366 2.555349 3.119672 0.000000 2.909370 4.725440 7.455705 8.746741 4.837602 6.756309 5.646050 1.532067 2.522878 3.923830 2.516968 0.000000 4.819375 4.499255 8.499015 11.263816 5.180842 6.498432 5.987119 3.114222 2.548610 1.534305 3.799270 4.460853 0.000000 4.754963 3.883056 6.408481 9.992889 3.272405 4.420109 4.093533 3.913169 2.512740 1.533866 4.468348 5.032846 2.518786 0.000000 4.632420 4.495404 2.379477 3.624494 3.381232 3.015865 2.524302 6.501802 6.066602 6.606683 6.019663 6.567450 8.120576 6.518419 0.000000 4.909625 5.112347 3.574588 2.370475 4.600610 4.314232 3.805665 7.030951 6.876906 7.524123 6.373545 6.945463 8.988365 7.644240 1.406426 0.000000 2.325724 2.431040 4.316785 5.021332 2.994045 3.352514 2.509869 4.501096 4.412117 4.927448 3.713772 4.809932 6.324543 5.333774 2.438868 2.796608 0.000000 3.474484 3.159304 2.942353 4.783739 2.318558 2.315989 1.507331 5.265641 4.791058 5.243133 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4.965869 3.092276 2.914528 6.752846 2.288212 0.000000 4.228068 2.752686 2.643959 6.206260 1.284172 1.278153 0.000000 2.495943 3.774286 8.157908 9.111275 5.442493 6.618303 5.816536 0.000000 3.067880 3.594164 7.365709 9.128220 4.460066 6.004690 5.126060 1.553347 0.000000 3.873851 3.452288 7.405424 9.958962 4.323477 5.680426 5.043878 2.647015 1.554067 0.000000 1.502496 2.812554 7.674897 8.438246 5.180287 5.838784 5.218583 1.541937 2.579263 3.223553 0.000000 2.989447 4.864294 8.654600 8.815469 6.216211 7.522842 6.575520 1.547487 2.558868 3.983165 2.547560 0.000000 5.004172 4.720857 8.911988 11.426673 5.820296 7.058820 6.529996 3.218009 2.571449 1.547947 3.974357 4.525534 0.000000 4.830917 4.011319 6.779636 10.038333 3.733447 5.398151 4.737091 3.968129 2.535433 1.547912 4.541469 5.088329 2.546129 0.000000 4.830507 4.412365 2.416432 3.704173 3.343483 3.183116 2.531549 6.890003 6.503114 6.928096 6.229317 7.150308 8.456664 6.781171 0.000000 4.999548 5.164537 3.689667 2.409666 4.592832 4.468837 3.826759 7.189117 7.046786 7.708651 6.490738 7.188094 9.204572 7.746309 1.427472 0.000000 2.377567 2.445961 4.323588 5.079369 3.122392 3.313216 2.505305 4.613543 4.545772 5.091349 3.784020 4.995701 6.524222 5.429987 2.479087 2.840973 0.000000 3.677981 3.007422 2.911986 4.852910 2.369124 2.373704 1.500943 5.676099 5.276757 5.597135 4.976096 6.140298 7.107926 5.559089 1.420518 2.443699 1.418198 0.000000 1.389440 1.251598 5.306325 6.544609 3.250334 3.579381 2.920028 3.446055 3.485372 3.876490 2.473209 4.185902 5.206546 4.506539 3.863379 4.344184 1.504017 2.553184 0.000000 7.387139 6.828195 2.405873 3.692889 5.103740 4.751230 4.451144 9.364505 8.830477 9.184007 8.784818 9.547981 10.727387 8.758683 2.565581 2.919172 5.044104 3.881678 6.408815 0.000000 7.503278 7.334244 3.694768 2.413061 6.008056 5.686267 5.299138 9.596916 9.252035 9.795718 8.975370 9.591342 11.334724 9.538422 2.947318 2.561376 5.235549 4.366751 6.711097 1.424816 0.000000 6.180321 5.426456 1.267920 4.239643 3.635104 3.368859 2.964819 8.077904 7.481497 7.741427 7.507748 8.405340 9.278911 7.319600 1.502659 2.538230 3.860309 2.553769 5.105814 1.493525 2.548877 0.000000 6.451896 6.649542 4.233427 1.270750 5.834277 5.618399 5.089493 8.616424 8.466618 9.162114 7.951283 8.496538 10.668597 9.118656 2.558933 1.503564 4.343515 3.839685 5.845894 2.531545 1.487713 2.969375 0.000000 4.137064 4.858928 4.872572 2.812769 5.020365 5.027115 4.315890 6.386542 6.520246 7.353161 5.631259 6.240896 8.766385 7.657112 2.465763 1.413669 2.452565 2.815183 3.820999 4.332232 3.841727 3.837161 2.500550 0.000000 2.744774 3.659384 5.120163 4.215554 4.420759 4.565721 3.804430 5.069089 5.300147 6.118685 4.236210 5.064713 7.479076 6.591673 2.843959 2.442638 1.418571 2.439300 2.526430 5.205840 5.003610 4.344513 3.799470 1.402920 0.000000 8.654848 7.886590 2.832344 4.868027 5.865549 5.453433 5.317370 10.541219 9.882280 10.114248 10.005395 10.786959 11.645175 9.522816 3.855889 4.335781 6.316326 5.049953 7.602998 1.416799 2.456491 2.503494 3.824610 5.748991 6.591127 0.000000 8.849379 8.741482 4.863098 2.858132 7.372921 7.008756 6.685267 10.946887 10.619444 11.195276 10.334134 10.861283 12.735545 10.909000 4.363975 3.859573 6.617232 5.782800 8.103125 2.459623 1.417031 3.840152 2.508236 5.007075 6.270642 2.831524 0.000000 9.835501 9.200802 4.240153 5.096224 7.250930 6.813403 6.692194 11.775101 11.165371 11.467664 11.231082 11.922166 13.005182 10.889198 5.014288 5.200527 7.492433 6.306165 8.846766 2.449440 2.829792 3.803628 4.317415 6.576029 7.588550 1.409159 2.448948 0.000000 9.922469 9.580642 5.080860 4.265843 7.910960 7.492850 7.281521 11.959692 11.500018 11.960861 11.379846 11.956492 13.508091 11.522883 5.219504 5.009761 7.622107 6.614693 9.067099 2.833770 2.448566 4.326932 3.803893 6.265353 7.451900 2.450856 1.408617 1.418690 0.000000 3.414472 4.457491 9.120554 10.178011 6.299834 7.397015 6.696224 1.111397 2.178980 2.829437 2.117786 2.166037 2.824888 4.292394 7.926342 8.252535 5.610850 6.667128 4.331909 10.413544 10.672353 9.097697 9.691726 7.429305 6.085263 11.572513 12.030040 12.826798 13.036566 0.000000 4.005333 4.675687 8.003832 9.721028 5.142365 6.905108 5.953427 2.168312 1.110213 2.172521 3.511841 2.678528 2.764288 2.807253 7.229679 7.735981 5.427167 6.097297 4.506597 9.446091 9.857163 8.142712 9.092155 7.222688 6.084338 10.461731 11.188399 11.717719 12.049905 2.557871 0.000000 2.707979 3.210898 6.374615 8.133119 3.601941 5.283817 4.275235 2.179176 1.109633 2.184836 2.809576 2.839335 3.516290 2.666036 5.486008 6.042179 3.698972 4.329177 2.904613 7.767671 8.186098 6.445493 7.436291 5.609252 4.481994 8.824828 9.545354 10.091258 10.415227 3.089029 1.770099 0.000000 3.465873 2.585857 7.032475 9.614433 4.024968 4.971224 4.510740 2.856424 2.179641 1.108694 2.857654 4.325224 2.172839 2.152228 6.501845 7.313970 4.589225 5.106984 3.258430 8.813805 9.433196 7.349858 8.797144 6.965524 5.696617 9.759922 10.848076 11.125393 11.619933 3.084331 3.084304 2.564808 0.000000 2.069217 3.639734 8.492028 8.683300 6.173463 6.641550 6.085579 2.195775 3.538703 4.226605 1.103298 2.761662 4.756722 5.608689 6.849526 6.926785 4.373932 5.681594 3.205659 9.411024 9.468401 8.211293 8.335080 5.903929 4.538065 10.686436 10.784711 11.858719 11.903811 2.475835 4.345176 3.817319 3.856196 0.000000 2.124415 2.332918 7.582720 8.904524 4.989081 5.417836 4.994125 2.213252 2.838094 2.905673 1.103298 3.524654 3.594075 4.228655 6.370941 6.817073 3.996538 5.020729 2.515134 8.899889 9.223978 7.550129 8.309316 6.104875 4.711193 10.048152 10.611257 11.325677 11.580735 2.492590 3.869454 3.148851 2.226460 1.811289 0.000000 2.696181 4.695502 7.905781 7.806509 5.717218 7.066396 6.030683 2.196764 2.824125 4.332606 2.849730 1.104819 5.170356 5.216327 6.308356 6.257565 4.320231 5.430511 3.812251 8.634650 8.615425 7.567958 7.510811 5.323162 4.255251 9.889811 9.854671 10.978347 10.963073 3.094465 3.005276 2.656500 4.617454 3.159951 3.866756 0.000000 4.016667 5.716096 9.265744 9.568252 6.755430 8.277900 7.276798 2.194663 2.800426 4.211977 3.508085 1.104788 4.544254 5.189985 7.907840 7.980737 5.890372 6.929917 5.114991 10.215720 10.290869 9.080816 9.245798 7.099464 5.995251 11.407722 11.539355 12.538009 12.598761 2.510565 2.459421 3.213241 4.793806 3.764903 4.375719 1.787943 0.000000 3.315724 5.383105 9.390728 9.059350 7.068263 8.160605 7.284409 2.208448 3.530884 4.831401 2.777247 1.106542 5.224106 6.061665 7.702109 7.591388 5.460702 6.728718 4.658108 10.133042 10.061398 9.044316 8.864708 6.496184 5.327009 11.426935 11.298482 12.521270 12.463299 2.520465 3.714670 3.848242 5.038556 2.531494 3.802195 1.787811 1.788242 0.000000 5.646943 5.596310 9.431342 11.903375 6.348686 7.830247 7.190131 3.595916 2.832382 2.198201 4.664767 4.630208 1.107818 2.819844 9.021270 9.739634 7.170355 7.733234 5.948853 11.227101 11.824436 9.808235 11.166772 9.303863 8.060845 12.124653 13.203271 13.465904 13.965411 3.180631 2.567691 3.792967 3.100333 5.417275 4.482146 5.297918 4.381362 5.388227 0.000000 5.755112 5.061930 9.143812 12.067810 6.078331 7.142957 6.778824 4.221287 3.532459 2.196884 4.756800 5.595510 1.105728 2.775571 8.911670 9.773272 7.090813 7.543732 5.761853 11.104651 11.813216 9.627296 11.239213 9.432998 8.158486 11.939374 13.220269 13.325818 13.919001 3.814166 3.779801 4.356192 2.520056 5.534729 4.166904 6.209677 5.649269 6.266068 1.787421 0.000000 4.857957 4.856472 9.502261 11.596637 6.454958 7.504596 7.012124 2.928166 2.859705 2.220148 3.589951 4.238910 1.106354 3.526341 8.809656 9.439537 6.676833 7.440659 5.269537 11.193314 11.701622 9.760957 10.922917 8.854929 7.506375 12.192133 13.104470 13.536190 13.957327 2.217579 3.142448 3.898878 2.544036 4.164347 3.231490 5.043818 4.332290 4.731646 1.789116 1.782563 0.000000 5.460599 4.969870 7.327484 10.478665 4.395700 6.288566 5.512698 4.288274 2.777839 2.201019 5.158187 5.177308 2.847179 1.108060 7.367836 8.275979 6.115314 6.243074 5.294822 9.244515 10.000966 7.862635 9.591997 8.183102 7.173692 9.979112 11.335063 11.310324 11.933796 4.573771 2.595161 2.953062 3.086773 6.191274 5.015754 5.311591 5.049469 6.211284 2.671636 3.187713 3.872827 0.000000 4.524111 3.545127 5.685438 9.103756 2.664356 4.496788 3.746843 4.222769 2.805079 2.202294 4.585473 5.231745 3.513338 1.105252 5.772673 6.800040 4.665887 4.611064 3.972105 7.672620 8.486452 6.239223 8.135756 6.839023 5.881042 8.419739 9.848930 9.785526 10.433075 4.783809 3.226322 2.478156 2.474863 5.687889 4.328089 5.132799 5.457724 6.223388 3.853628 3.772590 4.386003 1.793972 0.000000 5.628919 4.444306 7.116841 10.793447 4.159429 5.550714 5.113910 4.823114 3.508929 2.201192 5.257350 6.061924 2.761878 1.105785 7.375655 8.446914 6.132108 6.142457 5.169998 9.250986 10.135563 7.791563 9.812439 8.442697 7.383477 9.914121 11.503858 11.303254 12.034748 4.999050 3.801772 3.714582 2.523783 6.298351 4.746638 6.254350 6.175025 6.983196 3.122718 2.530927 3.784683 1.788689 1.784914 0.000000 4.798013 5.805405 5.812269 2.439947 6.093264 6.093986 5.409320 6.983681 7.267795 8.216094 6.245992 6.641212 9.579740 8.599062 3.442626 2.156484 3.452960 3.908510 4.709015 4.922901 4.137005 4.692675 2.658620 1.093702 2.184965 6.319191 5.076449 6.961675 6.432579 8.005558 7.914375 6.398909 7.861388 6.363403 6.822365 5.700604 7.486175 6.761153 10.084035 10.301875 9.596907 9.077708 7.820107 9.425928 0.000000 2.374644 3.900077 6.186958 4.878183 5.182882 5.400847 4.663991 4.622385 5.159785 6.109978 3.748132 4.463160 7.337279 6.811105 3.936004 3.439682 2.160391 3.420974 2.699472 6.272137 5.977781 5.436028 4.678048 2.178381 1.092361 7.666596 7.182397 8.629325 8.418657 5.578463 5.924155 4.502181 5.716573 3.825258 4.385605 3.724011 5.452075 4.536352 7.906089 8.091997 7.216995 7.364981 6.247797 7.645062 2.541161 0.000000 8.798730 7.783927 2.478594 5.818537 5.539735 5.128090 5.094411 10.557666 9.776316 9.856745 10.063607 10.928966 11.358653 9.140665 4.164741 4.939375 6.507690 5.143812 7.658847 2.161989 3.437851 2.674161 4.691275 6.337100 6.999606 1.094356 3.925630 2.190228 3.452855 11.550325 10.348877 8.750828 9.506449 10.821556 10.011399 10.091385 11.517105 11.635195 11.836709 11.566332 11.973843 9.602554 8.041869 9.431118 7.030693 8.090862 0.000000 9.133337 9.260546 5.816934 2.513243 8.126567 7.787095 7.418734 11.263766 11.060121 11.745259 10.634256 11.056621 13.270191 11.563837 4.973238 4.178908 7.015923 6.364851 8.517715 3.440268 2.162444 4.708762 2.686905 5.098173 6.454558 3.925670 1.094436 3.451673 2.190146 12.349260 11.616582 10.000201 11.405524 10.991010 10.991342 10.028188 11.745224 11.408540 13.729090 13.815301 13.573339 11.975145 10.532039 12.217553 4.929978 7.258534 5.019567 0.000000 10.803234 10.046238 4.896168 6.169134 7.955253 7.496551 7.454869 12.688830 12.005302 12.231707 12.169909 12.879356 13.755952 11.558819 5.985177 6.267078 8.459893 7.217714 9.769703 3.440956 3.924698 4.675892 5.412305 7.653131 8.630875 2.173400 3.439601 1.094910 2.182103 13.728137 12.537458 10.938387 11.898830 12.832926 12.219565 11.948688 13.468266 13.513334 14.204138 14.023325 14.335289 11.961600 10.454204 11.908356 8.055684 9.683128 2.527920 4.358781 0.000000 10.943010 10.656251 6.151760 4.929012 8.999967 8.567810 8.375734 12.990664 12.551848 13.040911 12.412041 12.935310 14.588540 12.599319 6.288044 5.985594 8.662470 7.691017 10.120931 3.928677 3.441036 5.421768 4.680760 7.176818 8.417380 3.441219 2.174032 2.182242 1.094914 14.073411 13.082702 11.463138 12.707961 12.906537 12.635628 11.923562 13.567950 13.417902 15.033533 15.008632 15.033066 12.989523 11.509258 13.115864 7.235130 9.348984 4.359351 2.529671 2.511502 0.000000 0.3674772 0.0819230 0.0719519 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= 314 314 315 315 315 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 23436 NPrTT= 120967 LenC2= 18450 LenP2D= 55967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.46D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 309 309 309 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1354.51546252502 -1354.63046916733 -0.115006642304 -1353.29790118976 1.332567977570 -1352.52491159856 0.772989591194 -1352.52491741145 -0.000005812891 -1350.11404937804 2.410868033411 -1353.03191182360 -2.917862445564 -1325.93660006951 27.095311754092 -1351.75580475468 -25.819204685169 -1354.88211048189 -3.126305727212 -1353.75707442198 1.125036059915 -1354.95214186038 -1.195067438406 -1355.09501813741 -0.142876277027 -1355.22263534263 -0.127617205216 -1355.22363328510 -0.000997942478 -1355.22553671106 -0.001903425955 -1355.22568387846 -0.000147167404 -1355.22570420382 -0.000020325351 -1355.22570996365 -0.000005759832 -1355.22571067657 -0.000000712920 -1355.22571075658 -0.000000080008 -1355.22571092022 -0.000000163647 -1355.22571097769 -0.000000057471 -1355.22571099491 -0.000000017217 -1355.22571099812 -0.000000003212 -1355.22571099844 -0.000000000313 -1355.22571099837 0.000000000066 -1355.22571100 27 1.350600265091e+03 -8.682736436385e+03 3.217360250908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 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. 9.87757701e-01 -1.07716003e+00 -6.33648752e-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 50 8 8 8 8 8 8 7 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 1 0.003829863 -0.014106669 0.006431192 -0.015917397 0.061276879 -0.029017643 -0.031318898 0.047696215 0.059397993 0.028620297 -0.072790118 -0.021989013 -0.070084560 -0.010725707 0.065605855 0.037267373 0.084402034 -0.034396616 0.034416713 -0.068188145 -0.029542280 -0.009446260 -0.003464579 0.001379561 0.005081505 0.002573168 -0.002367746 0.003425335 0.001650633 -0.003444058 -0.010891130 -0.004173624 -0.005063339 0.001521530 -0.003368211 0.002422793 0.000039596 0.000600981 -0.002982405 0.006868551 0.002283213 -0.003614098 0.006182537 0.009884856 0.003718833 0.008665490 -0.003993181 0.000183672 -0.009916448 0.009853054 0.002660071 -0.000395116 -0.004340533 -0.002885553 0.026007029 -0.042660361 0.021804184 -0.010038878 0.000944877 0.000044881 -0.005458512 -0.006617886 -0.003553790 0.025305677 -0.043059753 -0.055571145 -0.026399491 0.066142107 0.019261338 -0.000781402 -0.012427593 -0.007345733 0.000605985 -0.010713434 -0.004221274 0.001590105 0.011148019 0.007555290 0.010908241 -0.006930363 -0.003407805 0.000778689 0.013115043 0.006686490 0.010708602 -0.008472565 -0.005426175 0.007426886 -0.001573855 -0.000497289 -0.002610847 -0.000138209 0.000518464 -0.003010680 -0.000929899 -0.000359864 -0.002630918 0.002123713 0.008358584 -0.007038977 0.001434279 0.001194914 0.000142888 -0.002433456 0.000294628 0.004212216 0.000301226 0.000065427 -0.003095646 0.001746421 0.005162964 -0.003132809 -0.007024408 -0.003163882 -0.001920233 0.000047129 0.007969523 -0.001505949 0.005568147 -0.003711548 -0.004805171 -0.005079784 -0.004219931 -0.004541355 -0.000286983 0.007857123 0.001728467 -0.000388416 0.000211701 -0.002618911 0.006529384 -0.003964219 0.000654045 0.002487656 0.001581306 -0.000124860 0.001707709 0.000618497 -0.001229088 -0.000706746 -0.000082523 -0.001314766 -0.000792739 -0.000167206 0.001658282 0.001766606 0.000445957 0.002582401 0.000103865 -0.000436107 0.084402034 0.020189739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.26325774081 -1355.26327504521 -0.000017304394 -1355.26327220275 0.000002842459 -1355.26327514386 -0.000002941114 -1355.26327518767 -0.000000043811 -1355.26327522386 -0.000000036184 -1355.26327522491 -0.000000001050 -1355.26327522500 -0.000000000095 -1355.26327522497 0.000000000032 -1355.26327522 9 1.348843484951e+03 -8.557923380696e+03 3.156263638347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 402653184 MDV= 402427075 LenX= 402427075 LenY= 402316410 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.781363 -14.220203 -10.054958 -10.023073 -10.021750 -10.006073 -9.977579 -9.975235 -9.968143 -9.962268 -9.957150 -9.955589 -9.954964 -9.950808 -9.945426 -9.945133 -9.942183 -9.941131 -9.915038 -9.890027 -9.887973 -9.887355 -9.874720 -9.863834 -1.119611 -1.027250 -0.981777 -0.978982 -0.966258 -0.951928 -0.847223 -0.821320 -0.771917 -0.758945 -0.746949 -0.726332 -0.719852 -0.702690 -0.674117 -0.659149 -0.638653 -0.618520 -0.609254 -0.607867 -0.599945 -0.572270 -0.553790 -0.539694 -0.526346 -0.517975 -0.504569 -0.487718 -0.485317 -0.479476 -0.473702 -0.456242 -0.452599 -0.450182 -0.444591 -0.441073 -0.425112 -0.421852 -0.417643 -0.413252 -0.411533 -0.399698 -0.397971 -0.391948 -0.385890 -0.382545 -0.381390 -0.379952 -0.368008 -0.366678 -0.358959 -0.348302 -0.344224 -0.338790 -0.338211 -0.334486 -0.324772 -0.320016 -0.314037 -0.304292 -0.296711 -0.288571 -0.279630 -0.274694 -0.270577 -0.269547 -0.266852 -0.264026 -0.262912 -0.261788 -0.258463 -0.249187 -0.241074 -0.240220 -0.233244 -0.162418 -0.132400 -0.123372 -0.098460 -0.077163 -0.049568 -0.019325 -0.004796 0.025679 0.046606 0.061752 0.077641 0.083012 0.090450 0.095610 0.103504 0.105407 0.107401 0.110273 0.114879 0.118566 0.119951 0.126923 0.130103 0.134796 0.136581 0.140348 0.143688 0.151799 0.155016 0.160370 0.162928 0.169071 0.170212 0.177033 0.179973 0.183403 0.190254 0.190987 0.193491 0.196908 0.201112 0.206087 0.207500 0.214586 0.216204 0.219356 0.224087 0.226526 0.233335 0.235767 0.244231 0.245775 0.249787 0.252558 0.260232 0.262441 0.267984 0.271295 0.274028 0.278406 0.285985 0.287314 0.294382 0.301240 0.305461 0.307784 0.311344 0.313981 0.317272 0.324676 0.326980 0.330314 0.336025 0.341160 0.341530 0.344428 0.347338 0.349455 0.351767 0.353227 0.359041 0.360464 0.367282 0.375761 0.381692 0.385277 0.389306 0.394467 0.398948 0.401656 0.413067 0.424661 0.428651 0.433686 0.437186 0.442745 0.447927 0.455116 0.462290 0.470437 0.472215 0.476842 0.483683 0.487245 0.490738 0.501605 0.506705 0.516621 0.521050 0.532271 0.534268 0.540142 0.548453 0.562387 0.582026 0.583524 0.591385 0.594207 0.600705 0.605310 0.613630 0.620013 0.630792 0.651782 0.660137 0.662402 0.675878 0.694351 0.711590 0.726839 0.739034 0.748500 0.759668 0.765706 0.776170 0.784378 0.793280 0.805159 0.816902 0.829505 0.840657 0.858272 0.862859 0.883248 0.890848 0.900056 0.909536 0.914513 0.922011 0.924599 0.937213 0.948169 0.955389 0.974197 0.981255 0.982447 0.992492 1.002178 1.020583 1.024399 1.045536 1.052003 1.061166 1.067341 1.073955 1.094229 1.109436 1.117369 1.122811 1.129344 1.139247 1.141170 1.146760 1.159650 1.162241 1.174577 1.199160 1.207830 1.230510 1.246929 1.252487 1.258795 1.270702 1.287996 1.300414 1.309946 1.330293 1.352499 1.389090 1.444793 1.459151 1.468202 1.615169 1.679411 1.704501 1.739987 1.769459 1.804053 22.202653 22.405241 22.466544 22.472097 22.503929 22.540216 22.544923 22.554195 22.573761 22.601183 22.613521 22.634487 22.653061 22.663986 22.673275 22.678388 22.681348 22.693407 22.697410 22.717226 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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 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 N 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|50 H 1S|2S 1.13238 0.85930 0.94658 0.90946 1.01274 1.16123 1.24403 0.21498 0.33604 0.46691 1.13254 0.85910 0.97644 0.87171 1.27810 1.07617 1.01751 0.40141 0.24512 0.35560 1.13256 0.85908 0.97947 0.87721 1.31606 1.06266 0.97629 0.39942 0.22194 0.33973 1.13255 0.85912 0.97829 0.86892 1.31731 1.06813 0.97168 0.41257 0.22528 0.34897 1.13278 0.85874 0.99495 0.93234 0.99990 1.31557 0.96169 0.30930 0.42572 0.23432 1.13280 0.85872 0.99885 0.92615 1.09636 1.17177 1.00529 0.35976 0.33709 0.25539 1.15966 0.83052 0.89040 0.66442 0.96976 0.98654 0.94806 0.24877 0.17653 0.09777 1.17434 0.81411 0.72625 0.55527 0.89724 0.87175 0.84318 0.12834 0.01302 0.01686 1.17432 0.81416 0.72311 0.64980 0.91317 0.85787 0.87965 0.18786 0.04753 0.14547 1.17434 0.81417 0.72349 0.55362 0.85425 0.84903 0.90455 0.00266 0.03043 0.13777 1.17446 0.81405 0.74835 0.64966 0.64079 0.99073 0.93781 0.03634 0.22248 0.12885 1.17425 0.81431 0.72399 0.70321 0.92661 0.87087 0.90747 0.23556 0.15356 0.20637 1.17427 0.81431 0.72476 0.69445 0.87160 0.91444 0.91216 0.14279 0.23618 0.23252 1.17426 0.81427 0.72329 0.71232 0.92046 0.89114 0.89010 0.23173 0.18443 0.18119 1.17432 0.81366 0.74777 0.52455 0.89430 0.91873 0.79918 -0.03038 -0.16130 0.20854 1.17437 0.81368 0.75355 0.50551 0.91153 0.91611 0.77241 -0.08279 -0.27695 0.20593 1.17433 0.81379 0.75401 0.49852 0.89018 0.92367 0.79543 -0.04681 -0.16820 0.20524 1.17438 0.81358 0.76281 0.41244 0.92886 0.80283 0.82689 -0.01146 -0.05982 0.16558 1.17455 0.81378 0.79788 0.25678 0.88418 0.82060 0.75881 0.08002 0.07723 0.15869 1.17434 0.81371 0.75167 0.49257 0.90488 0.91982 0.78613 -0.10138 -0.23799 0.20752 1.17433 0.81371 0.75177 0.49073 0.92069 0.90660 0.78625 -0.05761 -0.27187 0.21072 1.17454 0.81359 0.78383 0.39245 0.92513 0.85047 0.71831 0.22526 0.10615 0.17747 1.17455 0.81359 0.78454 0.39731 0.92182 0.86679 0.70078 0.28063 0.08882 0.18870 1.17437 0.81392 0.75465 0.58135 0.91585 0.96305 0.73696 0.09102 0.18521 0.19716 1.17440 0.81391 0.75538 0.59328 0.94512 0.92328 0.73707 0.09464 0.09099 0.21759 1.17439 0.81396 0.75632 0.56951 0.91620 0.95645 0.73535 0.04665 0.19739 0.19961 1.17439 0.81396 0.75646 0.56498 0.90953 0.96090 0.73733 0.06099 0.18404 0.20070 1.17443 0.81410 0.75874 0.54347 0.92951 0.92421 0.74319 0.06434 0.04325 0.22771 1.17443 0.81410 0.75825 0.54421 0.94584 0.90885 0.74332 0.14942 -0.03420 0.21909 0.51372 0.28001 0.51246 0.29787 0.51367 0.27908 0.51638 0.25045 0.51505 0.26433 0.50954 0.23571 0.50929 0.26334 0.51081 0.27023 0.51132 0.28244 0.51012 0.28545 0.51082 0.27011 0.51363 0.28274 0.51040 0.29646 0.50998 0.23647 0.51114 0.27817 0.50735 0.19213 0.50910 0.20009 0.50874 0.19549 0.50944 0.19850 0.51406 0.23961 0.51417 0.24019 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 50 O O O O O O N 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 H -0.283639 -0.213715 -0.164424 -0.182835 -0.165322 -0.142187 0.027573 -0.040360 -0.392931 -0.044309 -0.343538 -0.716204 -0.717483 -0.723198 0.110619 0.306666 0.159839 0.183916 0.177479 0.288736 0.274671 -0.167199 -0.217525 -0.413532 -0.345657 -0.365830 -0.363272 -0.222944 -0.223316 0.206276 0.189670 0.207252 0.233170 0.220614 0.254755 0.227375 0.218958 0.206243 0.204425 0.219061 0.203625 0.193137 0.253542 0.210693 0.300517 0.290811 0.295774 0.292059 0.246330 0.245635 0.00000 7.45694427e-01 -1.74867024e+00 1.80138097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8954 -4.4447 0.4579 4.8536 -123.5354 -182.4493 -172.3540 18.3023 7.3801 4.6095 35.9109 -23.0031 -12.9078 18.3023 7.3801 4.6095 291.8127 -20.2259 -94.9661 23.1688 17.4424 8.7020 31.3511 -14.9574 -32.6974 -2.3677 -13772.8946 -3007.7844 -975.4887 542.6562 431.9832 286.2815 -180.5845 -18.9712 -211.7982 -3130.0029 -2834.8100 -664.2798 6.0082 61.2508 81.0290 0 -1355.2632752 8.775E-9 1.199E-5 26.6988489,-17.1022521,-9.5965968,13.6073226,5.486954,3.4270198 C01 [X(C22H21N1O6)] 0.7456944 -1.7486702 0.1801381 @ 0.000000979 0.000011169 -0.000007180 0.000003134 0.000015948 -0.000008413 0.000000441 0.000010585 0.000003063 0.000001359 -0.000013803 -0.000005772 0.000023341 -0.000005578 -0.000023021 0.000022232 0.000034403 -0.000035061 -0.000050624 -0.000012605 0.000079750 0.000007305 -0.000002770 -0.000020401 0.000008369 0.000014409 0.000000720 -0.000009479 -0.000006615 0.000000633 -0.000003659 -0.000001411 0.000006670 -0.000004602 0.000006892 -0.000006208 0.000013352 -0.000003158 0.000011243 -0.000003533 0.000001836 0.000012218 0.000009871 0.000000984 0.000001596 -0.000004928 0.000009843 -0.000007860 -0.000012582 0.000025331 -0.000016592 0.000016863 -0.000019652 0.000001458 0.000001905 -0.000021026 0.000026948 -0.000005631 -0.000004064 -0.000000868 -0.000004447 -0.000003505 -0.000000207 -0.000004083 -0.000018299 0.000002874 -0.000000069 0.000011403 -0.000000051 -0.000003104 0.000001973 -0.000014828 0.000001390 -0.000009393 0.000001400 0.000006113 -0.000000190 0.000008484 0.000002235 -0.000003015 -0.000002408 0.000000343 -0.000000019 0.000003839 0.000001972 -0.000007943 0.000000493 -0.000013025 0.000004553 -0.000003964 -0.000002147 -0.000006207 -0.000001603 -0.000000079 -0.000001442 -0.000004326 -0.000001377 0.000005525 0.000015565 -0.000003203 0.000005010 -0.000006214 0.000005160 0.000001829 -0.000002175 -0.000003062 -0.000001727 -0.000009116 -0.000000326 -0.000003049 -0.000009917 0.000001547 0.000002451 -0.000007964 -0.000006174 0.000000910 0.000000043 0.000002674 0.000003179 0.000005608 -0.000001633 -0.000001895 0.000000082 0.000000128 -0.000003362 0.000007980 0.000006877 -0.000002104 0.000005824 0.000004313 -0.000001826 0.000009082 -0.000002460 0.000001918 -0.000007098 -0.000000918 0.000002656 -0.000013186 0.000000777 -0.000003351 0.000007725 -0.000001583 -0.000003279 -0.000004963 0.000000355 -0.000006145 0.000007091 -0.000000304 -0.000005375 -0.000000995 374.2384999999997 AuxInfo=1/0/N:13,14,12,29,28,27,26,24,25,9,11,10,8,21,20,16,17,15,18,23,22,19,7,4,3,2,5,6,1/E:(1,2)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:50OO1O1O1O1O1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s1s8;s8;s10;s10;;s15;;s7s15s17;s1s2s17;;s20;s3s15s20;s4s16s21;s16;s17s24;s20;s21;s26;s27s28;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000270456 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2384999999997 0 1 AuxInfo=1/0/N:13,14,12,29,28,27,26,24,25,9,11,10,8,21,20,16,17,15,18,23,22,19,7,4,3,2,5,6,1/E:(1,2)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:50OO1O1O1O1O1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s1s8;s8;s10;s10;;s15;;s7s15s17;s1s2s17;;s20;s3s15s20;s4s16s21;s16;s17s24;s20;s21;s26;s27s28;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1262.inp" -scrdir="/scratch/" chk=000270456-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 000270456 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 16 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 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| 0.000223 0.000055 0.079703 0.023971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.529812e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2697.5530408677 332 780 332 104 104 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 50 50 50 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 0 374.2384999999997 AuxInfo=1/0/N:13,14,12,29,28,27,26,24,25,9,11,10,8,21,20,16,17,15,18,23,22,19,7,4,3,2,5,6,1/E:(1,2)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:50OO1O1O1O1O1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s1s8;s8;s10;s10;;s15;;s7s15s17;s1s2s17;;s20;s3s15s20;s4s16s21;s16;s17s24;s20;s21;s26;s27s28;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339666 0.000000 6.493631 5.369190 0.000000 6.942872 7.466931 5.502537 0.000000 4.372339 3.039513 3.096633 6.939046 0.000000 4.965869 3.092276 2.914528 6.752846 2.288211 0.000000 4.228067 2.752686 2.643959 6.206260 1.284172 1.278153 0.000000 2.495942 3.774286 8.157907 9.111275 5.442493 6.618303 5.816536 0.000000 3.067879 3.594163 7.365709 9.128219 4.460066 6.004690 5.126059 1.553348 0.000000 3.873850 3.452288 7.405423 9.958961 4.323477 5.680426 5.043878 2.647015 1.554066 0.000000 1.502495 2.812553 7.674896 8.438246 5.180286 5.838783 5.218583 1.541937 2.579262 3.223552 0.000000 2.989447 4.864293 8.654600 8.815469 6.216211 7.522842 6.575519 1.547486 2.558868 3.983164 2.547559 0.000000 5.004172 4.720857 8.911987 11.426673 5.820296 7.058820 6.529996 3.218010 2.571449 1.547947 3.974357 4.525534 0.000000 4.830917 4.011318 6.779636 10.038332 3.733446 5.398151 4.737091 3.968129 2.535432 1.547912 4.541469 5.088329 2.546129 0.000000 4.830508 4.412365 2.416431 3.704173 3.343483 3.183116 2.531549 6.890003 6.503113 6.928095 6.229317 7.150309 8.456664 6.781170 0.000000 4.999548 5.164537 3.689667 2.409666 4.592832 4.468837 3.826759 7.189117 7.046786 7.708650 6.490738 7.188094 9.204572 7.746308 1.427472 0.000000 2.377567 2.445961 4.323588 5.079370 3.122391 3.313216 2.505304 4.613543 4.545771 5.091348 3.784020 4.995700 6.524222 5.429986 2.479087 2.840973 0.000000 3.677982 3.007422 2.911985 4.852910 2.369123 2.373704 1.500942 5.676099 5.276757 5.597134 4.976096 6.140298 7.107925 5.559089 1.420518 2.443700 1.418198 0.000000 1.389440 1.251597 5.306325 6.544609 3.250334 3.579381 2.920028 3.446054 3.485371 3.876489 2.473208 4.185901 5.206546 4.506538 3.863380 4.344185 1.504017 2.553184 0.000000 7.387140 6.828195 2.405873 3.692889 5.103740 4.751230 4.451144 9.364505 8.830477 9.184006 8.784819 9.547981 10.727387 8.758683 2.565581 2.919172 5.044104 3.881678 6.408816 0.000000 7.503278 7.334245 3.694768 2.413062 6.008056 5.686268 5.299138 9.596916 9.252035 9.795717 8.975370 9.591342 11.334724 9.538422 2.947318 2.561376 5.235550 4.366752 6.711098 1.424816 0.000000 6.180321 5.426456 1.267920 4.239643 3.635103 3.368860 2.964819 8.077904 7.481496 7.741427 7.507748 8.405340 9.278911 7.319600 1.502659 2.538230 3.860309 2.553769 5.105815 1.493525 2.548877 0.000000 6.451896 6.649542 4.233426 1.270751 5.834277 5.618399 5.089492 8.616423 8.466617 9.162113 7.951283 8.496538 10.668596 9.118655 2.558933 1.503564 4.343515 3.839684 5.845894 2.531545 1.487714 2.969375 0.000000 4.137064 4.858928 4.872571 2.812768 5.020365 5.027116 4.315890 6.386542 6.520246 7.353160 5.631259 6.240896 8.766385 7.657112 2.465764 1.413669 2.452565 2.815184 3.821000 4.332232 3.841727 3.837161 2.500550 0.000000 2.744775 3.659384 5.120164 4.215553 4.420759 4.565722 3.804430 5.069089 5.300147 6.118685 4.236211 5.064713 7.479077 6.591673 2.843960 2.442638 1.418571 2.439301 2.526431 5.205840 5.003610 4.344513 3.799469 1.402919 0.000000 8.654849 7.886590 2.832345 4.868028 5.865549 5.453434 5.317370 10.541220 9.882280 10.114248 10.005395 10.786959 11.645175 9.522816 3.855889 4.335780 6.316326 5.049953 7.602999 1.416799 2.456491 2.503495 3.824609 5.748990 6.591127 0.000000 8.849380 8.741483 4.863098 2.858132 7.372921 7.008756 6.685268 10.946888 10.619444 11.195276 10.334134 10.861283 12.735545 10.909000 4.363975 3.859573 6.617233 5.782800 8.103126 2.459623 1.417031 3.840153 2.508237 5.007075 6.270642 2.831524 0.000000 9.835501 9.200802 4.240153 5.096224 7.250930 6.813404 6.692194 11.775101 11.165371 11.467663 11.231082 11.922166 13.005181 10.889198 5.014288 5.200527 7.492433 6.306165 8.846767 2.449440 2.829792 3.803628 4.317415 6.576029 7.588550 1.409159 2.448948 0.000000 9.922469 9.580642 5.080860 4.265843 7.910960 7.492850 7.281521 11.959692 11.500018 11.960860 11.379846 11.956492 13.508091 11.522882 5.219504 5.009761 7.622107 6.614692 9.067099 2.833770 2.448566 4.326931 3.803893 6.265352 7.451900 2.450855 1.408617 1.418690 0.000000 3.414471 4.457490 9.120553 10.178011 6.299834 7.397014 6.696224 1.111397 2.178980 2.829436 2.117785 2.166037 2.824889 4.292394 7.926342 8.252535 5.610850 6.667127 4.331908 10.413544 10.672353 9.097697 9.691725 7.429305 6.085264 11.572513 12.030040 12.826798 13.036566 0.000000 4.005332 4.675686 8.003831 9.721028 5.142364 6.905108 5.953427 2.168311 1.110213 2.172521 3.511840 2.678528 2.764288 2.807252 7.229678 7.735980 5.427167 6.097296 4.506596 9.446091 9.857163 8.142711 9.092154 7.222687 6.084338 10.461731 11.188398 11.717718 12.049904 2.557871 0.000000 2.707978 3.210898 6.374615 8.133119 3.601941 5.283817 4.275235 2.179176 1.109633 2.184835 2.809575 2.839335 3.516289 2.666036 5.486008 6.042178 3.698972 4.329177 2.904613 7.767671 8.186099 6.445493 7.436291 5.609252 4.481994 8.824829 9.545354 10.091259 10.415227 3.089029 1.770099 0.000000 3.465873 2.585856 7.032474 9.614434 4.024968 4.971224 4.510739 2.856424 2.179641 1.108694 2.857654 4.325224 2.172839 2.152229 6.501845 7.313970 4.589224 5.106984 3.258430 8.813805 9.433196 7.349858 8.797143 6.965524 5.696618 9.759922 10.848076 11.125393 11.619933 3.084331 3.084304 2.564808 0.000000 2.069217 3.639733 8.492028 8.683300 6.173463 6.641551 6.085579 2.195775 3.538703 4.226605 1.103299 2.761661 4.756722 5.608689 6.849527 6.926785 4.373933 5.681594 3.205659 9.411025 9.468402 8.211294 8.335080 5.903930 4.538066 10.686437 10.784712 11.858719 11.903811 2.475834 4.345175 3.817319 3.856196 0.000000 2.124415 2.332918 7.582721 8.904524 4.989081 5.417836 4.994126 2.213252 2.838094 2.905673 1.103298 3.524653 3.594075 4.228655 6.370941 6.817073 3.996538 5.020729 2.515133 8.899889 9.223978 7.550129 8.309315 6.104875 4.711194 10.048153 10.611257 11.325677 11.580735 2.492589 3.869454 3.148852 2.226461 1.811288 0.000000 2.696181 4.695501 7.905781 7.806509 5.717218 7.066396 6.030683 2.196763 2.824125 4.332606 2.849730 1.104819 5.170356 5.216327 6.308357 6.257565 4.320231 5.430511 3.812251 8.634650 8.615425 7.567958 7.510811 5.323163 4.255251 9.889811 9.854671 10.978347 10.963073 3.094465 3.005275 2.656500 4.617454 3.159951 3.866756 0.000000 4.016667 5.716095 9.265743 9.568252 6.755429 8.277900 7.276797 2.194663 2.800427 4.211976 3.508085 1.104789 4.544253 5.189985 7.907840 7.980737 5.890371 6.929917 5.114991 10.215720 10.290869 9.080816 9.245798 7.099464 5.995251 11.407722 11.539356 12.538009 12.598761 2.510565 2.459421 3.213241 4.793806 3.764903 4.375719 1.787943 0.000000 3.315724 5.383105 9.390728 9.059350 7.068263 8.160605 7.284409 2.208447 3.530884 4.831400 2.777247 1.106542 5.224106 6.061664 7.702110 7.591388 5.460702 6.728718 4.658108 10.133042 10.061399 9.044316 8.864708 6.496185 5.327010 11.426935 11.298483 12.521270 12.463299 2.520465 3.714669 3.848242 5.038556 2.531494 3.802195 1.787811 1.788242 0.000000 5.646943 5.596310 9.431342 11.903375 6.348686 7.830246 7.190130 3.595917 2.832383 2.198201 4.664767 4.630208 1.107818 2.819844 9.021271 9.739634 7.170355 7.733234 5.948853 11.227101 11.824436 9.808235 11.166772 9.303863 8.060846 12.124653 13.203271 13.465904 13.965410 3.180632 2.567692 3.792967 3.100333 5.417275 4.482146 5.297918 4.381362 5.388227 0.000000 5.755112 5.061929 9.143812 12.067810 6.078331 7.142956 6.778823 4.221287 3.532459 2.196885 4.756800 5.595510 1.105729 2.775571 8.911670 9.773272 7.090812 7.543731 5.761852 11.104651 11.813216 9.627296 11.239212 9.432998 8.158486 11.939374 13.220269 13.325818 13.919001 3.814166 3.779801 4.356192 2.520056 5.534729 4.166904 6.209677 5.649269 6.266068 1.787421 0.000000 4.857956 4.856472 9.502261 11.596637 6.454958 7.504596 7.012124 2.928166 2.859705 2.220149 3.589951 4.238910 1.106354 3.526341 8.809657 9.439537 6.676833 7.440659 5.269537 11.193314 11.701622 9.760957 10.922916 8.854930 7.506375 12.192133 13.104471 13.536191 13.957327 2.217579 3.142448 3.898878 2.544036 4.164347 3.231490 5.043818 4.332290 4.731646 1.789116 1.782564 0.000000 5.460599 4.969870 7.327484 10.478665 4.395700 6.288565 5.512698 4.288274 2.777839 2.201020 5.158186 5.177309 2.847179 1.108060 7.367836 8.275979 6.115314 6.243074 5.294823 9.244515 10.000967 7.862635 9.591997 8.183102 7.173693 9.979112 11.335063 11.310324 11.933795 4.573772 2.595161 2.953062 3.086774 6.191275 5.015756 5.311591 5.049469 6.211284 2.671636 3.187714 3.872827 0.000000 4.524111 3.545126 5.685437 9.103756 2.664356 4.496788 3.746843 4.222769 2.805079 2.202294 4.585472 5.231744 3.513338 1.105252 5.772673 6.800040 4.665886 4.611064 3.972106 7.672620 8.486452 6.239223 8.135756 6.839023 5.881042 8.419739 9.848930 9.785526 10.433074 4.783810 3.226322 2.478156 2.474863 5.687889 4.328089 5.132798 5.457724 6.223388 3.853628 3.772590 4.386003 1.793973 0.000000 5.628919 4.444306 7.116841 10.793447 4.159428 5.550714 5.113910 4.823114 3.508929 2.201192 5.257349 6.061923 2.761877 1.105785 7.375655 8.446914 6.132107 6.142457 5.169997 9.250986 10.135562 7.791563 9.812438 8.442697 7.383477 9.914121 11.503858 11.303254 12.034748 4.999050 3.801772 3.714583 2.523783 6.298351 4.746639 6.254350 6.175024 6.983196 3.122718 2.530926 3.784683 1.788689 1.784913 0.000000 4.798014 5.805405 5.812268 2.439946 6.093264 6.093986 5.409320 6.983681 7.267795 8.216094 6.245992 6.641212 9.579740 8.599062 3.442626 2.156484 3.452960 3.908511 4.709016 4.922901 4.137005 4.692675 2.658619 1.093702 2.184965 6.319191 5.076449 6.961674 6.432579 8.005558 7.914375 6.398909 7.861388 6.363404 6.822365 5.700604 7.486175 6.761153 10.084035 10.301875 9.596907 9.077708 7.820107 9.425928 0.000000 2.374645 3.900077 6.186958 4.878183 5.182882 5.400847 4.663990 4.622385 5.159785 6.109978 3.748133 4.463160 7.337279 6.811105 3.936005 3.439682 2.160391 3.420975 2.699472 6.272137 5.977781 5.436028 4.678048 2.178381 1.092360 7.666596 7.182397 8.629325 8.418657 5.578463 5.924154 4.502181 5.716573 3.825258 4.385605 3.724012 5.452076 4.536353 7.906090 8.091997 7.216995 7.364982 6.247797 7.645062 2.541161 0.000000 8.798730 7.783927 2.478593 5.818537 5.539735 5.128090 5.094411 10.557666 9.776316 9.856745 10.063606 10.928966 11.358653 9.140665 4.164741 4.939375 6.507690 5.143812 7.658848 2.161989 3.437851 2.674161 4.691275 6.337099 6.999606 1.094356 3.925630 2.190228 3.452855 11.550324 10.348876 8.750828 9.506449 10.821557 10.011399 10.091385 11.517105 11.635195 11.836709 11.566332 11.973843 9.602553 8.041869 9.431118 7.030692 8.090862 0.000000 9.133337 9.260546 5.816934 2.513244 8.126567 7.787095 7.418734 11.263767 11.060121 11.745258 10.634256 11.056622 13.270191 11.563837 4.973239 4.178909 7.015923 6.364851 8.517715 3.440268 2.162444 4.708762 2.686905 5.098173 6.454558 3.925669 1.094436 3.451673 2.190146 12.349260 11.616582 10.000201 11.405524 10.991011 10.991342 10.028189 11.745225 11.408540 13.729091 13.815301 13.573339 11.975145 10.532039 12.217553 4.929977 7.258534 5.019567 0.000000 10.803234 10.046238 4.896167 6.169134 7.955253 7.496550 7.454869 12.688830 12.005301 12.231706 12.169908 12.879355 13.755951 11.558819 5.985176 6.267078 8.459892 7.217714 9.769703 3.440955 3.924698 4.675892 5.412305 7.653130 8.630875 2.173399 3.439600 1.094910 2.182103 13.728137 12.537458 10.938387 11.898829 12.832926 12.219564 11.948688 13.468265 13.513334 14.204137 14.023324 14.335288 11.961599 10.454203 11.908355 8.055684 9.683128 2.527920 4.358781 0.000000 10.943011 10.656251 6.151760 4.929012 8.999967 8.567810 8.375734 12.990664 12.551847 13.040910 12.412041 12.935310 14.588540 12.599318 6.288044 5.985594 8.662470 7.691017 10.120932 3.928677 3.441036 5.421768 4.680760 7.176818 8.417380 3.441218 2.174032 2.182242 1.094915 14.073411 13.082702 11.463138 12.707961 12.906538 12.635628 11.923562 13.567950 13.417902 15.033533 15.008631 15.033066 12.989523 11.509258 13.115864 7.235130 9.348984 4.359351 2.529671 2.511502 0.000000 C22H21NO6 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 0 374.2384999999997 AuxInfo=1/0/N:13,14,12,29,28,27,26,24,25,9,11,10,8,21,20,16,17,15,18,23,22,19,7,4,3,2,5,6,1/E:(1,2)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1,27.1,28.1/rA:50OO1O1O1O1O1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s9;s1s8;s8;s10;s10;;s15;;s7s15s17;s1s2s17;;s20;s3s15s20;s4s16s21;s16;s17s24;s20;s21;s26;s27s28;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674772 0.0819230 0.0719519 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= 23436 NPrTT= 120967 LenC2= 18450 LenP2D= 55967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.46D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 308 309 309 310 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1354.53901070678 -1354.62659549692 -0.087584790137 -1353.58295840841 1.043637088513 -1351.97074074885 1.612217659553 -1351.97093637282 -0.000195623969 -1348.98196940622 2.988966966598 -1351.44865446550 -2.466685059275 -1313.43307506834 38.015579397156 -1343.79243819768 -30.359363129341 -1352.67339664732 -8.880958449641 -1354.80931836560 -2.135921718278 -1355.04478246968 -0.235464104080 -1355.09385873199 -0.049076262312 -1355.16032324196 -0.066464509962 -1355.25224233694 -0.091919094986 -1355.25972533033 -0.007482993386 -1355.26281487709 -0.003089546765 -1355.26309022164 -0.000275344545 -1355.26312429602 -0.000034074384 -1355.26315410752 -0.000029811499 -1355.26317211702 -0.000018009495 -1355.26318655608 -0.000014439063 -1355.26318988316 -0.000003327083 -1355.26319008404 -0.000000200881 -1355.26319015275 -0.000000068706 -1355.26319017157 -0.000000018823 -1355.26319017290 -0.000000001325 -1355.26319017324 -0.000000000340 -1355.26319017321 0.000000000024 -1355.26319017325 -0.000000000034 -1355.26319017 30 1.348844068683e+03 -8.557924997431e+03 3.156264697707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523260 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= 650000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 9.49D+02 1.50D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 4.93D+02 4.44D+00. 150 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.68D+00 9.37D-02. 150 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.09D-03 2.66D-03. 107 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.98D-07 3.36D-05. 23 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.18D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 7.90D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 733 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.542 -7.134 287.332 -24.608 -3.376 157.219 690.528 29.297 705.384 -39.030 -30.282 331.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11490.400S 2018-03-17T02:15:48.000+01:00 -18.82437 -18.80971 -18.80892 -18.78540 -18.78489 -18.78137 -14.22020 -10.05496 -10.02306 -10.02173 -10.00605 -9.97757 -9.97522 -9.96812 -9.96227 -9.95714 -9.95557 -9.95494 -9.95079 -9.94541 -9.94512 -9.94217 -9.94111 -9.91504 -9.89002 -9.88798 -9.88735 -9.87473 -9.86383 -1.11960 -1.02725 -0.98177 -0.97898 -0.96625 -0.95193 -0.84721 -0.82130 -0.77191 -0.75894 -0.74695 -0.72632 -0.71985 -0.70269 -0.67411 -0.65914 -0.63865 -0.61851 -0.60925 -0.60787 -0.59995 -0.57226 -0.55378 -0.53969 -0.52634 -0.51797 -0.50457 -0.48771 -0.48531 -0.47947 -0.47370 -0.45623 -0.45259 -0.45018 -0.44459 -0.44107 -0.42510 -0.42184 -0.41764 -0.41325 -0.41153 -0.39970 -0.39797 -0.39194 -0.38589 -0.38255 -0.38139 -0.37995 -0.36800 -0.36667 -0.35896 -0.34829 -0.34423 -0.33878 -0.33821 -0.33448 -0.32478 -0.32002 -0.31404 -0.30429 -0.29671 -0.28856 -0.27962 -0.27469 -0.27058 -0.26955 -0.26685 -0.26402 -0.26291 -0.26178 -0.25846 -0.24919 -0.24107 -0.24022 -0.23324 -0.16241 -0.13239 -0.12336 -0.09845 -0.07716 -0.04956 -0.01932 -0.00479 0.02569 0.04662 0.06176 0.07764 0.08304 0.09046 0.09562 0.10352 0.10543 0.10741 0.11029 0.11489 0.11857 0.11995 0.12693 0.13010 0.13481 0.13658 0.14035 0.14369 0.15181 0.15504 0.16043 0.16292 0.16907 0.17022 0.17704 0.18002 0.18341 0.19028 0.19100 0.19350 0.19693 0.20111 0.20609 0.20750 0.21462 0.21620 0.21938 0.22415 0.22655 0.23335 0.23576 0.24424 0.24581 0.24980 0.25258 0.26025 0.26247 0.26800 0.27132 0.27403 0.27843 0.28603 0.28734 0.29438 0.30125 0.30546 0.30780 0.31137 0.31402 0.31728 0.32468 0.32702 0.33033 0.33605 0.34120 0.34155 0.34445 0.34737 0.34946 0.35179 0.35323 0.35905 0.36050 0.36729 0.37581 0.38170 0.38532 0.38934 0.39447 0.39894 0.40169 0.41307 0.42467 0.42866 0.43368 0.43715 0.44275 0.44793 0.45513 0.46229 0.47045 0.47220 0.47685 0.48367 0.48726 0.49075 0.50161 0.50671 0.51664 0.52106 0.53230 0.53427 0.54014 0.54847 0.56241 0.58204 0.58354 0.59139 0.59422 0.60070 0.60531 0.61362 0.61999 0.63077 0.65179 0.66016 0.66239 0.67589 0.69436 0.71160 0.72686 0.73904 0.74849 0.75967 0.76570 0.77617 0.78438 0.79327 0.80514 0.81692 0.82951 0.84064 0.85830 0.86286 0.88325 0.89086 0.90006 0.90954 0.91451 0.92201 0.92462 0.93725 0.94817 0.95540 0.97422 0.98126 0.98251 0.99250 1.00219 1.02059 1.02441 1.04557 1.05201 1.06120 1.06733 1.07395 1.09423 1.10945 1.11739 1.12284 1.12936 1.13925 1.14117 1.14676 1.15965 1.16224 1.17458 1.19921 1.20786 1.23050 1.24700 1.25249 1.25880 1.27071 1.28799 1.30041 1.30995 1.33029 1.35250 1.38908 1.44477 1.45914 1.46818 1.61517 1.67941 1.70450 1.73997 1.76947 1.80403 22.20267 22.40525 22.46655 22.47211 22.50394 22.54022 22.54493 22.55421 22.57378 22.60120 22.61352 22.63450 22.65306 22.66399 22.67329 22.67840 22.68136 22.69341 22.69742 22.71724 22.75653 22.77490 31.32483 41.47972 41.50575 41.52222 41.53047 41.55413 41.55889 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 50 O O O O O O N 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 H -0.283647 -0.213699 -0.164380 -0.182890 -0.165279 -0.142192 0.027471 -0.040257 -0.392791 -0.044381 -0.343531 -0.716414 -0.717583 -0.723156 0.110705 0.306912 0.159577 0.184201 0.177441 0.288883 0.274923 -0.167598 -0.217517 -0.413590 -0.345709 -0.365892 -0.363416 -0.222954 -0.223311 0.206226 0.189614 0.207231 0.233199 0.220572 0.254760 0.227456 0.218986 0.206289 0.204450 0.219089 0.203650 0.193137 0.253532 0.210683 0.300550 0.290835 0.295813 0.292074 0.246314 0.245613 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 N C C C C C C C C C C C C C C C C C C C C C C -0.283647 -0.213699 -0.164380 -0.182890 -0.165279 -0.142192 0.027471 0.165969 0.004053 0.188818 0.131801 -0.063682 -0.090394 -0.065805 0.110705 0.306912 0.159577 0.184201 0.177441 0.288883 0.274923 -0.167598 -0.217517 -0.113040 -0.054874 -0.070079 -0.071342 0.023360 0.022302 0.00000 7.81911872e-01 1.66726077e+00 -5.04801497e-01 4.17541530e+02 -7.13428489e+00 2.87332122e+02 -2.46079240e+01 -3.37623277e+00 1.57219020e+02 -7.6530 -4.2998 -0.0003 0.0006 0.0007 5.7040 14.1456 20.4521 23.6616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1055 19.6433 23.4596 35.3408 46.9147 51.1283 66.9565 80.9266 93.7625 115.1546 130.4134 137.2396 153.7131 166.4047 172.4877 183.3974 199.9282 203.5211 214.9448 225.5519 233.0080 246.9232 260.9572 272.8091 296.3118 303.0607 329.8095 350.3612 356.6863 373.2585 397.5143 405.8407 418.0128 424.8530 436.1066 447.5720 457.0046 472.1457 487.2288 520.8336 578.7594 589.4413 605.2236 635.8173 648.8567 672.4548 677.2541 701.8707 712.9854 730.2700 749.2302 762.3569 782.4543 794.3784 808.2286 811.4315 835.1629 849.8179 865.0523 879.1940 895.6550 915.0390 924.5495 936.4469 946.9407 950.7241 957.0463 970.0194 985.5466 999.2079 1013.5491 1017.6850 1021.5989 1036.4069 1085.8029 1090.8296 1105.9392 1112.7042 1134.0493 1152.4367 1162.0650 1170.0917 1173.8402 1180.0359 1192.6618 1217.6008 1224.0660 1236.6966 1251.2014 1253.5655 1278.1315 1287.2812 1306.9171 1316.3701 1321.9561 1336.6394 1352.9317 1356.3305 1376.0493 1378.3682 1388.0390 1388.6397 1396.4185 1403.4250 1407.5603 1440.0730 1453.5150 1459.7512 1462.4897 1469.1336 1471.7981 1473.9446 1476.8531 1480.9374 1483.6816 1489.7507 1535.5817 1550.2096 1563.0521 1594.5772 1598.7172 1615.7105 1626.5914 2957.8832 2963.0703 2965.7628 2967.8123 2978.4103 2986.2829 3016.7318 3029.0390 3054.8096 3061.3272 3067.8376 3071.0186 3075.9455 3084.6754 3099.7208 3141.9858 3155.4292 3165.4439 3165.9397 3175.4109 3188.9357 4.8109 4.5259 3.0948 4.8604 4.9815 8.3647 6.5538 4.7718 7.4338 5.5100 3.5295 5.8121 5.5095 6.3507 3.7571 6.7621 1.1184 2.5679 1.1908 1.9952 3.3352 4.9382 3.1314 5.5569 5.2469 6.9517 2.7338 5.2442 2.9524 10.2203 2.3106 5.7238 4.9486 3.9130 2.0990 4.6260 2.8401 8.1892 5.8440 5.3450 5.7204 3.2668 8.7324 7.2026 7.3666 7.6410 7.3851 5.7934 6.1315 2.6649 5.8972 5.8242 6.1705 3.0134 1.7539 2.7496 4.3589 2.8373 2.7904 1.9186 1.5522 1.3723 1.8143 1.8361 1.7753 5.0162 1.4152 5.9006 1.7517 1.3947 1.3832 1.3743 1.5288 2.0521 2.9979 2.4093 3.0773 1.5852 4.4704 2.0597 1.4995 2.1219 1.0993 1.8785 2.3704 1.5673 2.5813 7.4890 1.3379 1.5165 1.2478 2.4642 3.7197 1.4363 1.5868 1.4128 1.4969 1.2893 8.4881 1.2160 5.7900 1.2346 1.2273 10.3614 12.4499 2.5451 2.9884 1.0701 1.1158 1.0566 2.6316 1.0540 1.0530 1.0576 1.0583 1.0479 10.4038 9.9904 7.5322 7.5715 7.6634 7.8139 10.5483 1.0615 1.0496 1.0621 1.0404 1.0367 1.0819 1.0995 1.0584 1.0987 1.0987 1.0984 1.0987 1.0995 1.0999 1.1089 1.0866 1.0902 1.0946 1.0903 1.1006 1.0959 0.0004 0.0010 0.0010 0.0036 0.0065 0.0129 0.0173 0.0184 0.0385 0.0430 0.0354 0.0645 0.0767 0.1036 0.0659 0.1340 0.0263 0.0627 0.0324 0.0598 0.1067 0.1774 0.1256 0.2437 0.2714 0.3762 0.1752 0.3793 0.2213 0.8389 0.2151 0.5554 0.5095 0.4161 0.2352 0.5460 0.3495 1.0756 0.8174 0.8543 1.1290 0.6687 1.8846 1.7155 1.8273 2.0358 1.9958 1.6815 1.8364 0.8373 1.9504 1.9943 2.2258 1.1204 0.6750 1.0666 1.7913 1.2073 1.2303 0.8738 0.7336 0.6770 0.9137 0.9487 0.9379 2.6713 0.7637 3.2712 1.0025 0.8204 0.8372 0.8386 0.9401 1.2987 2.0824 1.6891 2.2176 1.1564 3.3873 1.6117 1.1931 1.7116 0.8924 1.5412 1.9866 1.3690 2.2787 6.7484 1.2341 1.4041 1.2010 2.4059 3.7433 1.4664 1.6338 1.4872 1.6144 1.3974 9.4696 1.3612 6.5726 1.4027 1.4100 12.0239 14.5328 3.1097 3.7198 1.3434 1.4061 1.3436 3.3587 1.3491 1.3532 1.3666 1.3726 1.3702 14.4540 14.1453 10.8422 11.3429 11.5403 12.0184 16.4433 5.4719 5.4293 5.5042 5.3990 5.4185 5.6847 5.8954 5.7214 6.0411 6.0664 6.0911 6.1050 6.1291 6.1661 6.2773 6.3201 6.3955 6.4621 6.4389 6.5385 6.5661 0.8430 0.5017 0.4812 1.0829 0.4594 1.7675 0.5299 0.9247 5.1046 0.1788 0.8449 0.3098 1.9192 0.9206 0.7175 0.1396 0.1139 1.8071 0.9590 1.5719 0.4993 0.7009 2.5533 2.8054 0.8022 0.7078 8.3574 2.6894 7.0127 19.0901 12.5929 5.7830 1.4200 1.5211 2.9948 6.0868 0.3468 0.5137 10.0767 3.1801 3.9945 2.6936 12.5452 11.2547 12.8171 1.2954 9.7216 6.4975 18.0362 45.7221 6.6284 14.8434 13.7708 0.8317 24.1175 6.1382 18.0368 5.8806 11.5712 9.8956 30.6567 4.4524 1.4114 1.1525 34.7804 74.6039 0.2892 8.2003 14.2120 4.0824 3.2819 0.2068 1.7299 7.1320 64.4065 5.6096 281.0368 16.4262 30.5596 12.7534 39.4180 9.2435 21.1297 11.8409 7.7853 9.4030 204.5037 155.1793 62.7977 105.5224 0.8786 93.7911 347.7940 0.1540 4.4935 0.9056 5.9218 1.1477 1.1955 16.0069 17.1935 16.6480 26.0409 4.5304 154.2505 2.1319 37.1259 1.3162 18.5307 1.8527 5.9025 5.5400 15.3863 5.1128 8.3324 29.7581 50.7874 123.5879 62.0986 12.4187 9.6564 11.2713 128.6649 10.8488 9.0620 48.4809 42.1800 33.4976 7.5460 54.3766 47.5724 18.2814 44.0110 61.6069 45.5282 48.3680 48.9780 10.4056 3.2406 3.6029 1.2727 1.5611 27.6790 0.0851 8 8 8 8 8 8 7 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 1 0.01 0.00 -0.08 0.02 0.03 -0.02 -0.01 0.02 -0.15 0.04 0.00 0.08 -0.05 0.06 -0.12 0.01 -0.03 -0.14 -0.01 0.02 -0.11 -0.02 -0.03 -0.01 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