Gaussian 09 GINC-KIMIK2019 CBGUSER 000264858 EM64L-G09RevD.01 5-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 306.2075999999998 0 1 AuxInfo=1/0/N:23,24,21,22,20,18,19,9,10,14,15,11,12,6,7,8,13,16,17,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)(23,24)/CRV:5.3,6.3,7.3,10.3,11.3,17.3,18.3,19.3,21.1,22.1/rA:53OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s8;s13;s13;s1s3s11;s2s4s12;s14;s15;s18s19;s1;s2;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1752.inp" -scrdir="/scratch/" chk=000264858.chk nprocshared=4 mem=7GB #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 000264858 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 16 16 16 16 14 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 21 17 22 16 17 6 7 8 9 25 26 10 27 28 13 29 30 11 31 32 12 33 34 16 35 36 17 37 38 14 15 18 39 19 40 20 41 20 42 43 23 44 45 24 46 47 48 49 50 51 52 53 1.3735 1.4649 1.3773 1.4621 1.2115 1.2094 1.499 1.5005 1.5002 1.5409 1.1188 1.1098 1.5377 1.1138 1.1102 1.511 1.1128 1.117 1.5311 1.1091 1.1075 1.5298 1.1136 1.1117 1.5035 1.1089 1.1182 1.5029 1.1126 1.112 1.4032 1.4029 1.3966 1.0909 1.398 1.0876 1.3991 1.0887 1.398 1.0885 1.0876 1.5139 1.1088 1.1048 1.5146 1.1045 1.1053 1.0959 1.101 1.0963 1.0961 1.1005 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 16 17 6 6 7 5 5 5 9 9 25 5 5 5 10 10 27 5 5 5 13 13 29 6 6 6 11 11 31 7 7 7 12 12 33 9 9 9 16 16 35 10 10 10 17 17 37 8 8 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 1 1 1 23 23 44 2 2 2 24 24 46 21 21 21 48 48 49 22 22 22 51 51 52 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 7 8 8 9 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 15 15 18 39 39 19 40 40 3 11 11 4 12 12 20 41 41 20 42 42 19 43 43 23 44 45 44 45 45 24 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 118.6868 118.3712 111.8222 110.7335 111.3607 109.9984 109.6684 113.2461 108.2397 109.6214 105.8831 108.7452 108.2159 113.0987 109.4858 110.5513 106.6603 111.2389 112.6546 107.6906 110.7126 108.0006 106.2638 112.8473 108.4265 110.2367 109.8801 108.6357 106.6292 111.2056 110.3149 109.8044 110.1678 110.1296 105.0446 112.7127 110.9503 109.2855 109.6529 108.29 105.6717 110.8604 110.8058 111.1269 108.582 110.0173 105.2785 120.6804 119.6705 119.6283 120.1048 119.4353 120.4554 120.0321 120.3424 119.6255 122.0387 108.0827 129.8671 121.7636 108.1677 130.0682 120.1998 119.8436 119.9566 120.2389 119.7955 119.9657 119.7955 120.0813 120.1232 110.3028 108.2105 100.5703 113.083 113.4774 110.3815 109.895 108.4953 100.8576 112.6613 113.2905 110.9153 111.2412 110.8868 111.7251 107.4976 107.9724 107.3218 111.4846 111.1224 111.5659 107.4749 107.7952 107.1826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 22 22 17 17 17 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 29 29 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 35 35 36 36 10 10 37 37 38 38 8 8 15 15 8 8 14 14 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 44 44 44 45 45 45 2 2 2 46 46 46 47 47 47 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 21 21 21 17 17 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 11 23 44 45 4 12 24 46 47 9 25 26 9 25 26 10 27 28 10 27 28 13 29 30 13 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 14 15 14 15 14 15 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 1 3 1 3 1 3 2 4 2 4 2 4 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 3.1527 -175.7265 -74.2066 49.9731 165.7173 -1.5935 178.1666 -77.59 45.9906 162.5709 146.5012 27.5676 -90.4566 -88.672 152.3944 34.3701 -72.4996 168.65 50.7139 163.0228 44.1725 -73.7637 168.1212 -66.8914 49.9591 -66.7907 58.1967 175.0472 -55.4686 -177.4282 66.1925 64.3369 -57.6227 -174.002 179.3866 57.427 -58.9523 -173.4029 64.0512 -51.258 -55.3527 -177.8987 66.7922 61.8694 -60.6766 -175.9858 -43.492 138.1735 -169.5609 12.1047 74.4829 -103.8515 -57.521 179.0666 62.9364 63.6163 -59.7961 -175.9263 179.9177 56.5052 -59.625 -179.079 60.2836 -56.3981 -56.4482 -177.0856 66.2327 58.9647 -61.6726 -178.3543 172.2151 -6.5471 -63.6547 117.5831 51.1883 -127.5739 153.6576 -26.609 -84.3954 95.3381 30.3354 -149.9311 -178.328 2.4341 0.0072 -179.2307 178.1475 -1.7592 -0.2047 179.8886 0.1897 -179.8453 179.4198 -0.6152 0.2065 -179.8336 -179.8861 0.0738 -0.1886 179.8242 179.8464 -0.1408 -0.0097 179.9775 -179.9696 0.0176 -172.9929 67.4299 -52.2462 65.6826 -53.8946 -173.5707 -61.034 179.3887 59.7126 -171.7681 68.3636 -51.1891 67.1219 -52.7465 -172.2992 -59.8127 -179.6811 60.7662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17394 LenP2D= 52424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 9.47D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00101 0.00168 0.00246 0.00328 0.00383 0.00419 0.00568 0.00581 0.00754 0.00798 0.00820 0.00909 0.01170 0.01493 0.01850 0.02063 0.02083 0.02098 0.02104 0.02109 0.02112 0.02115 0.02119 0.02138 0.02393 0.03521 0.03701 0.03842 0.04020 0.04425 0.04569 0.04632 0.04770 0.04777 0.04942 0.05092 0.05191 0.05258 0.05359 0.05411 0.05468 0.05559 0.05591 0.05670 0.05705 0.05832 0.05866 0.06378 0.06986 0.08374 0.08506 0.09232 0.09430 0.09570 0.09610 0.10167 0.11652 0.11732 0.12126 0.12416 0.12917 0.13061 0.13254 0.13278 0.13578 0.13772 0.13849 0.15718 0.15967 0.15976 0.15999 0.16000 0.16000 0.16002 0.16010 0.16015 0.16037 0.16370 0.19266 0.19800 0.20912 0.21793 0.21973 0.22005 0.22018 0.22316 0.22377 0.22642 0.23205 0.23546 0.23749 0.24539 0.24661 0.24976 0.25159 0.25729 0.26243 0.27377 0.28959 0.29450 0.29629 0.29991 0.30655 0.31009 0.31425 0.31608 0.31794 0.31863 0.31939 0.32021 0.32155 0.32232 0.32306 0.32362 0.32426 0.32464 0.32510 0.32600 0.32683 0.32769 0.32790 0.32813 0.32960 0.33111 0.33181 0.33204 0.33516 0.33644 0.33665 0.33984 0.33991 0.34094 0.34149 0.34499 0.34766 0.34967 0.35019 0.35090 0.35158 0.36825 0.38251 0.41641 0.41695 0.45053 0.45616 0.45748 0.46797 0.49932 0.50380 0.82452 0.87558 1.00505 RFO step: Lambda=-7.46559035D-09. 1 2 0.00076706 0.00000034 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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1.93227 1.89501 1.80797 1.94312 1.95611 1.92412 1.91045 1.93392 1.93913 1.88808 1.88724 1.90372 1.91561 1.93326 1.93572 1.88803 1.88871 1.90132 0.02638 -3.10575 -1.41438 0.74836 2.76828 -0.01276 3.13895 -1.50797 0.63012 2.67530 2.57554 0.48182 -1.55727 -1.42824 2.76122 0.72214 -1.30824 2.88439 0.84778 2.70279 0.61224 -1.42438 2.81242 -1.30229 0.71739 -1.18751 0.98096 3.00064 -0.96556 -3.09184 1.15671 1.13635 -0.98994 -3.02457 -3.13883 1.01806 -1.01657 3.13338 1.00918 -1.02227 -1.07314 3.08584 1.05439 0.96053 -1.16367 3.08807 -0.60730 2.57546 -2.80369 0.37906 1.47391 -1.62652 -1.07002 3.10280 1.04554 1.03514 -1.07523 -3.13249 3.06923 0.95886 -1.09840 -3.09451 1.06291 -0.98514 -0.95283 -3.07860 1.15654 1.07558 -1.05019 -3.09823 2.82618 -0.30561 -1.32134 1.83005 0.68802 -2.44378 -3.07785 0.07430 -0.91849 2.23367 1.06375 -2.06728 -3.09477 0.06029 0.00623 -3.12190 3.09106 -0.05189 -0.01030 3.12993 0.00141 -3.14083 3.12919 -0.01305 0.00674 -3.14144 -3.13349 0.00152 -0.00509 3.14146 3.13715 0.00052 0.00105 3.13769 -3.13395 0.00269 -3.05284 1.14949 -0.96979 1.10687 -0.97399 -3.09326 -1.04946 -3.13031 1.03360 -3.06364 1.13588 -0.97759 1.10975 -0.97392 -3.08739 -1.05453 -3.13820 1.03152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003554 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.344148e-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 R53 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 21 17 22 16 17 6 7 8 9 25 26 10 27 28 13 29 30 11 31 32 12 33 34 16 35 36 17 37 38 14 15 18 39 19 40 20 41 20 42 43 23 44 45 24 46 47 48 49 50 51 52 53 1.393 1.501 1.3985 1.4965 1.256 1.2538 1.4863 1.4861 1.4809 1.5481 1.1025 1.1181 1.5429 1.1064 1.1209 1.5278 1.1207 1.1084 1.542 1.1067 1.1077 1.5399 1.1049 1.1054 1.522 1.1083 1.1035 1.5205 1.1073 1.1088 1.4179 1.4171 1.4124 1.0957 1.4139 1.0977 1.4151 1.0962 1.4139 1.0961 1.096 1.5307 1.1025 1.1015 1.5313 1.1043 1.1018 1.1062 1.1025 1.1043 1.106 1.1029 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 16 17 6 6 7 5 5 5 9 9 25 5 5 5 10 10 27 5 5 5 13 13 29 6 6 6 11 11 31 7 7 7 12 12 33 9 9 9 16 16 35 10 10 10 17 17 37 8 8 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 1 1 1 23 23 44 2 2 2 24 24 46 21 21 21 48 48 49 22 22 22 51 51 52 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 7 8 8 9 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 14 15 15 18 39 39 19 40 40 3 11 11 4 12 12 20 41 41 20 42 42 19 43 43 23 44 45 44 45 45 24 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 116.887 116.7394 113.7705 112.4968 113.3299 113.5942 108.6358 111.2405 107.8057 108.831 106.4311 112.1429 107.5841 111.4891 108.9427 109.7584 106.7221 113.9601 111.9694 107.1205 108.9628 108.5187 105.9311 113.3176 107.7546 110.4428 109.9081 108.2139 107.0238 111.9476 110.67 108.7087 108.9139 110.141 106.3062 113.232 110.3676 110.333 107.7806 108.0225 106.8597 112.733 111.5194 110.9393 108.0823 107.681 105.5445 121.0342 120.1697 118.7551 120.6257 118.4249 120.9448 120.7801 119.4746 119.7452 123.3139 110.4795 126.204 123.0885 110.3033 126.6054 120.2618 119.8058 119.9324 120.0855 119.8903 120.0232 119.4891 120.2857 120.2245 111.1657 108.4096 103.0443 112.3142 112.1816 109.2719 110.712 108.5765 103.5891 111.332 112.0756 110.244 109.4566 110.808 111.1033 108.1802 108.1303 109.0765 109.7551 110.7685 110.9071 108.177 108.215 108.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 16 22 22 17 17 17 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 29 29 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 35 35 36 36 10 10 37 37 38 38 8 8 15 15 8 8 14 14 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 44 44 44 45 45 45 2 2 2 46 46 46 47 47 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 16 16 21 21 21 17 17 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 11 23 44 45 4 12 24 46 47 9 25 26 9 25 26 10 27 28 10 27 28 13 29 30 13 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 14 15 14 15 14 15 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 1 3 1 3 1 3 2 4 2 4 2 4 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 1.5119 -177.9434 -81.0131 42.9035 158.6367 -0.7358 179.8411 -86.3914 36.1125 153.2926 147.5529 27.5897 -89.2404 -81.8464 158.1905 41.3603 -74.9458 165.2781 48.589 154.8673 35.0912 -81.5978 161.1221 -74.6344 41.0846 -68.054 56.1895 171.9085 -55.3257 -177.1525 66.2691 65.107 -56.7198 -173.2982 -179.842 58.3312 -58.2472 179.5352 57.8304 -58.5667 -61.4851 176.8101 60.4129 55.0353 -66.6695 176.9334 -34.7214 147.6366 -160.565 21.793 84.5263 -93.1157 -61.3255 177.7541 59.8817 59.2895 -61.6309 -179.5033 175.8388 54.9185 -62.9539 -177.3133 60.8872 -56.4557 -54.6052 -176.4046 66.2525 61.6133 -60.1862 -177.529 161.9443 -17.4916 -75.6838 104.8803 39.4436 -139.9923 -176.3406 4.2615 -52.6177 127.9844 60.9585 -118.4394 -177.3171 3.4504 0.3575 -178.8749 177.1032 -2.9743 -0.5921 179.3304 0.0813 -179.9561 179.2943 -0.7432 0.3878 -179.9902 -179.5345 0.0875 -0.2921 179.9922 179.7454 0.0297 0.0596 179.7755 -179.5618 0.154 -174.9125 65.8624 -55.5661 63.4209 -55.8042 -177.2327 -60.1259 -179.351 59.2205 -175.5312 65.0827 -56.0109 63.5853 -55.8008 -176.8944 -60.4179 -179.804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 306.2075999999998 AuxInfo=1/0/N:23,24,21,22,20,18,19,9,10,14,15,11,12,6,7,8,13,16,17,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)(23,24)/CRV:5.3,6.3,7.3,10.3,11.3,17.3,18.3,19.3,21.1,22.1/rA:53OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s8;s13;s13;s1s3s11;s2s4s12;s14;s15;s18s19;s1;s2;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548543 0.1365707 0.1048208 -10.02370 -10.01101 -9.95305 -9.92965 -9.91921 -9.91154 -9.90702 -9.90681 -9.90562 -9.89919 -9.89817 -9.89774 -9.89717 -9.89646 -9.89334 -9.89016 -9.88911 -9.88560 -9.87276 -1.02616 -1.01190 -0.94385 -0.92953 -0.83216 -0.77806 -0.73098 -0.72033 -0.70033 -0.69177 -0.67976 -0.67375 -0.64224 -0.62765 -0.59981 -0.58377 -0.56363 -0.54413 -0.53657 -0.52503 -0.50149 -0.49186 -0.47005 -0.46274 -0.45331 -0.44357 -0.43460 -0.42605 -0.42076 -0.41599 -0.41454 -0.40744 -0.40468 -0.39887 -0.39196 -0.38956 -0.37991 -0.37849 -0.37143 -0.36719 -0.35884 -0.35620 -0.34728 -0.34705 -0.34245 -0.33152 -0.32526 -0.32245 -0.31691 -0.31229 -0.31029 -0.30587 -0.30158 -0.29978 -0.29483 -0.29074 -0.28782 -0.28113 -0.27347 -0.26965 -0.25461 -0.24051 -0.22891 -0.22454 -0.21685 -0.21365 -0.16547 -0.03484 -0.03295 -0.03063 -0.02492 0.06746 0.07810 0.07893 0.08768 0.09105 0.09280 0.10138 0.10525 0.10734 0.11031 0.11817 0.12236 0.12334 0.12583 0.13297 0.13707 0.14035 0.14352 0.14638 0.14859 0.15337 0.15522 0.15696 0.16204 0.17094 0.17475 0.17695 0.17884 0.18359 0.18446 0.18960 0.19060 0.19504 0.19927 0.20289 0.20594 0.21172 0.21225 0.21817 0.22506 0.22693 0.22908 0.23725 0.23781 0.24374 0.24548 0.25488 0.25930 0.26425 0.26645 0.27031 0.27664 0.27892 0.28410 0.28704 0.29398 0.29750 0.30093 0.30526 0.31014 0.31809 0.32017 0.32237 0.33231 0.33856 0.34156 0.34591 0.34767 0.35553 0.35777 0.36618 0.37588 0.37857 0.38275 0.39076 0.39692 0.40086 0.40787 0.41346 0.41655 0.42123 0.42840 0.43636 0.43852 0.44852 0.45169 0.45595 0.46370 0.46698 0.47080 0.48953 0.49572 0.50843 0.51939 0.52714 0.52947 0.53679 0.54146 0.55299 0.55705 0.56453 0.57073 0.60093 0.60514 0.61582 0.63375 0.65497 0.65688 0.67088 0.67390 0.70137 0.73380 0.74295 0.75499 0.76051 0.77573 0.78425 0.80555 0.81393 0.82264 0.84091 0.85031 0.86017 0.88358 0.88533 0.89714 0.90285 0.90669 0.90851 0.91641 0.92494 0.92692 0.93679 0.94354 0.96955 0.97844 0.99448 1.00691 1.01079 1.01381 1.02545 1.03640 1.03667 1.05793 1.07303 1.08889 1.09174 1.10220 1.10533 1.11572 1.12174 1.12317 1.13516 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-0.00061 -0.00015 0.00071 0.00038 -0.00030 -0.00033 0.00011 0.05747 -0.01539 0.02106 -0.00038 0.00417 -0.00251 0.01591 0.00458 -0.00379 0.00201 0.00023 0.00003 -0.00090 0.00079 0.00642 -0.00327 -0.00244 -0.00327 -0.00532 -0.00157 -0.03593 0.09357 -0.00856 0.02370 -0.05797 0.06865 -0.05256 0.01427 0.00421 0.01919 -0.00855 -0.00280 0.00285 0.03745 -0.05381 0.00849 0.01054 -0.02460 -0.01838 -0.00674 -0.01649 0.00197 -0.03569 0.01013 0.00428 -0.01146 -0.01239 -0.00296 0.01697 0.02432 -0.02034 -0.07893 -0.00364 0.00866 -0.00534 -0.00702 -0.02653 -0.01439 -0.01581 0.03579 0.00762 -0.01078 0.00544 -0.00285 -0.00265 -0.01693 0.00955 0.03112 -0.00879 0.01456 0.00681 -0.00637 -0.00380 0.00207 0.00222 -0.01023 -0.00523 -0.00263 -0.01622 -0.00132 0.01550 0.00606 -0.01395 0.02454 0.02595 -0.03857 0.00155 -0.01396 -0.01002 0.02746 0.00513 -0.01474 0.00219 -0.01638 0.01893 0.01543 0.02902 -0.06033 -0.02721 -0.00532 -0.01847 -0.02005 0.00840 -0.05370 -0.00446 0.02427 0.01076 -0.00407 -0.01105 -0.00165 0.00214 -0.00783 0.02705 0.10588 0.02497 -0.08807 -0.11295 -0.05023 -0.04594 -0.12147 0.03509 0.00913 -0.03911 0.08220 0.07425 -0.04628 0.00449 0.01217 -0.03900 0.03397 -0.01631 -0.01197 0.09852 0.07732 -0.15174 -0.02131 -0.02255 0.30215 0.09923 0.67473 0.42342 0.54050 0.31731 0.28423 0.14484 -0.04994 -0.36708 0.32867 -0.16204 -0.13562 0.13501 -0.05814 0.16040 -0.10908 -0.27781 -0.06344 -0.12515 0.17121 -0.09304 0.28715 -0.11431 0.25163 -0.47098 -0.05770 0.09467 -0.08337 -0.04112 -0.06877 0.03449 0.03754 0.02092 -0.00239 0.00119 -0.01283 0.00577 -0.05765 -0.10900 0.01927 0.02320 -0.00032 0.00011 -0.00303 0.02506 -0.00203 0.00026 -0.00072 -0.00014 0.00076 0.01132 -0.00153 -0.00020 0.00002 -0.00037 0.00001 -0.00006 -0.00019 -0.00003 0.00004 -0.00029 -0.00270 0.00320 0.00193 0.00027 -0.00018 0.00001 0.00022 0.00000 -0.00002 -0.00061 0.00001 0.00085 -0.00008 -0.00004 -0.00004 0.00001 -0.00013 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00423 0.00001 0.00003 -0.00306 0.00017 -0.00198 -0.00026 0.00045 0.00004 0.00218 0.00017 0.00312 -0.00232 0.00260 -0.00045 -0.00663 -0.00275 -0.00982 -0.00795 -0.00610 -0.00069 0.00894 -0.00478 0.00371 -0.03827 0.00002 -0.01563 -0.02346 -0.01695 -0.01761 0.00533 0.01186 -0.00364 -0.00663 -0.00064 0.00785 0.01012 0.00933 -0.02072 0.00689 0.00001 0.00466 -0.03064 -0.03431 -0.01501 0.14135 0.00742 0.00035 0.01466 -0.03250 -0.02664 -0.05309 -0.00079 -0.04206 -0.00425 -0.03232 0.05662 -0.01765 0.06724 0.06056 0.04279 -0.00004 -0.01597 0.02459 0.01445 0.03422 -0.00077 -0.00085 0.00141 0.00067 -0.03360 -0.00586 -0.00331 0.00700 0.26434 -0.11817 0.19732 -0.09514 -0.07193 0.21269 0.12290 0.17936 -0.01908 -0.68854 -0.26126 0.31183 -0.03562 0.08243 0.31071 -0.12423 -0.05462 -0.02247 -0.07649 0.02614 -0.30555 0.98531 -0.20181 0.24935 -0.58306 1.13449 -0.82856 0.13534 -0.02343 0.37419 -0.23429 0.10969 0.07729 0.38136 -0.87792 0.15476 -0.12230 -0.34015 -0.36689 -0.13963 -0.27709 -0.01643 -0.02764 -0.18797 -0.04483 -0.38742 -0.11364 -0.28484 -0.25470 0.36177 -0.10388 -0.22536 -0.07687 0.01838 -0.00739 -0.01067 -0.02368 -0.03386 0.10603 -0.00348 0.17292 0.01942 -0.06229 0.04435 0.03669 -0.09159 0.03029 -0.16038 -0.02998 -0.12996 -0.03516 -0.03865 0.07237 0.36866 0.03987 -0.15170 -0.06586 -0.08317 -0.13523 -0.02281 0.12144 0.00477 -0.09118 0.19964 0.24866 -0.34068 -0.04598 -0.21065 0.08964 0.16363 -0.02423 0.02379 0.07287 -0.01149 -0.04464 0.01296 0.05190 -0.00737 -0.04671 0.02041 0.03487 -0.05030 0.01328 -0.08211 -0.03944 0.04769 -0.04471 0.07984 0.04317 -0.08981 -0.02510 0.03865 -0.02837 -0.09344 0.08321 -0.02916 -0.20596 -0.04273 0.27944 0.09683 -0.09891 -0.35480 -0.64511 -1.02216 0.53384 -0.23508 0.35703 0.03524 -0.17900 0.33891 -0.07286 0.14768 -0.12737 -0.36196 0.34538 0.04496 0.00046 -0.48883 -0.11301 -0.98035 -0.70432 -0.78770 -0.47845 -0.46194 -0.40019 0.16721 0.71155 -0.83460 0.63983 0.36666 -0.33949 0.01177 -0.35523 0.17466 0.72870 0.42188 -0.11161 -0.22926 -0.06246 -0.25578 0.12821 -0.25372 0.39288 0.02230 0.02041 0.06583 0.00044 0.09527 -0.08492 0.06277 0.08559 -0.02902 0.01394 -0.04375 -0.05701 -0.18081 0.24238 0.00456 -0.01273 0.00303 0.00465 0.00850 -0.12701 0.01302 -0.00307 0.00788 0.00188 -0.00748 -0.13342 0.01859 -0.00183 0.00091 0.00525 -0.00005 -0.00121 -0.00441 0.00441 -0.00019 0.00115 -0.01276 -0.01879 -0.00598 0.00129 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.3569 1.6393 -0.6018 1.7824 -130.9008 -140.1242 -141.2315 5.3395 4.7512 -0.9873 6.5181 -2.7053 -3.8127 5.3395 4.7512 -0.9873 91.5568 -26.2262 5.6627 -29.7653 32.8020 -6.8016 -26.5703 -3.7946 20.6528 -7.5958 -8119.1992 -4264.0096 -1349.2359 498.5109 -155.5815 343.8273 165.5180 -229.8466 190.1776 -1931.7233 -1618.5715 -945.0816 35.7770 -52.6668 75.4653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:23,24,21,22,20,18,19,9,10,14,15,11,12,6,7,8,13,16,17,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)(23,24)/CRV:5.3,6.3,7.3,10.3,11.3,17.3,18.3,19.3,21.1,22.1/rA:53OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s8;s13;s13;s1s3s11;s2s4s12;s14;s15;s18s19;s1;s2;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2262416 0.1355690 0.1012009 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= 286 287 288 288 288 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17211 LenP2D= 51644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.02D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 283 285 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.10729144530 -1095.14916305636 -0.041871611061 -1095.45288110300 -0.303718046637 -1094.38291382512 1.069967277873 -1095.51866365544 -1.135749830315 -1095.62874624865 -0.110082593210 -1095.63061394314 -0.001867694491 -1095.63068794238 -0.000073999241 -1095.63070118209 -0.000013239709 -1095.63086949808 -0.000168315989 -1095.63087295900 -0.000003460921 -1095.63087076698 0.000002192016 -1095.63087428933 -0.000003522352 -1095.63087435072 -0.000000061388 -1095.63087435242 -0.000000001703 -1095.63087435253 -0.000000000111 -1095.63087435261 -0.000000000073 -1095.63087435258 0.000000000025 -1095.63087435 18 1.091160252741e+03 -6.826259958744e+03 2.504557833235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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. 1.40425450e-01 6.44968718e-01 -2.36767530e-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 51 52 53 8 8 8 8 7 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 1 1 1 1 1 1 1 1 -0.013643123 0.001625868 0.016066558 -0.003518020 0.010673082 -0.017318597 0.033720325 -0.008908351 -0.058109503 0.006735202 -0.040443808 0.052743728 -0.004607843 0.004283527 -0.020212453 0.009388799 0.000370400 0.004947476 -0.003513942 -0.002694335 0.014620585 0.003523790 -0.011061620 0.007954489 -0.002574565 -0.007663318 -0.005434827 -0.000847802 -0.003203692 0.000837839 -0.014672777 0.003756963 0.001165021 -0.008745980 -0.000228123 -0.004036975 0.000281997 -0.005614638 -0.010237687 0.003957489 -0.005905532 0.004156017 -0.001096695 0.000313091 -0.002573451 -0.029165443 0.003345277 0.049428473 -0.007916026 0.036940147 -0.045939379 0.002556466 -0.000423438 0.009452681 -0.006520371 0.008146254 -0.003730793 -0.003702408 0.007857430 0.005781002 0.004305243 0.008656918 0.001990553 0.006872104 -0.000509999 -0.007501158 0.005291791 -0.007701240 -0.004518399 0.000955735 0.002720456 0.010115552 -0.011452217 0.000653303 0.002683190 -0.003901304 0.002180198 -0.002225595 0.001242717 -0.004586833 -0.000387092 0.000005942 -0.001479071 -0.005156485 0.000689923 0.001566177 -0.002567081 0.004573219 0.001910939 -0.002040834 -0.000420833 0.000494399 -0.000130203 -0.000180151 0.000129629 -0.000183482 -0.000471350 0.007532482 0.000205948 -0.001843641 0.002614327 -0.003762589 0.002439631 0.000204522 -0.001012301 0.005006659 -0.006068622 -0.004072403 0.000724350 -0.002244455 0.000860805 0.002567512 -0.001120430 0.005126916 0.002075344 -0.002377162 -0.000312855 -0.000571046 -0.000942849 -0.006272464 0.001019756 0.000099446 0.004978529 -0.002870240 0.004138906 -0.001812973 -0.001865221 0.004381530 0.003233031 0.001719416 -0.003129467 0.005476328 0.007236610 0.000635840 -0.002224816 0.002975721 0.000556050 0.001157517 0.005400254 -0.001764741 0.004952565 0.005852724 0.002128505 0.002182301 0.000123973 0.000892953 -0.001583231 -0.002177456 -0.002378337 0.005421502 0.006278107 -0.000135223 0.000449856 -0.000582047 -0.002263079 0.000962131 -0.000660296 0.004039743 -0.003592971 0.058109503 0.011238825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.65054832590 -1095.65056174374 -0.000013417838 -1095.65056175868 -0.000000014940 -1095.65056177880 -0.000000020124 -1095.65056180595 -0.000000027149 -1095.65056180753 -0.000000001582 -1095.65056180760 -0.000000000070 -1095.65056180763 -0.000000000025 -1095.65056181 8 1.090161246528e+03 -6.739291749278e+03 2.461665086172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802277 -18.789400 -18.760173 -18.746703 -13.986024 -10.027845 -10.014653 -9.956208 -9.937168 -9.922512 -9.914831 -9.912235 -9.910816 -9.909978 -9.903679 -9.902348 -9.902046 -9.901354 -9.900283 -9.896508 -9.895073 -9.893283 -9.889180 -9.880880 -1.004004 -0.990621 -0.927451 -0.913727 -0.836164 -0.771001 -0.727534 -0.716936 -0.698617 -0.689638 -0.679874 -0.668998 -0.644191 -0.629068 -0.598024 -0.581799 -0.563336 -0.541975 -0.538468 -0.525751 -0.500335 -0.491814 -0.473145 -0.459736 -0.449584 -0.440300 -0.432988 -0.423235 -0.420220 -0.416975 -0.412866 -0.406963 -0.402159 -0.395088 -0.388630 -0.386886 -0.378031 -0.375793 -0.369655 -0.366483 -0.359335 -0.354360 -0.348772 -0.348167 -0.337569 -0.333769 -0.327762 -0.319513 -0.318465 -0.313507 -0.312029 -0.305578 -0.302695 -0.302043 -0.293703 -0.291489 -0.290816 -0.285549 -0.278333 -0.275331 -0.254546 -0.242140 -0.227818 -0.222115 -0.215517 -0.213340 -0.161431 -0.044424 -0.035215 -0.034097 -0.033153 0.052999 0.065123 0.074634 0.081289 0.087218 0.092201 0.097803 0.100874 0.103070 0.107057 0.115277 0.118231 0.120800 0.124191 0.129133 0.133390 0.137893 0.141878 0.143824 0.144010 0.150351 0.152074 0.155720 0.159569 0.166568 0.167567 0.173926 0.175454 0.180830 0.181633 0.184594 0.186810 0.188833 0.191468 0.195352 0.200998 0.205414 0.208485 0.212325 0.215489 0.217552 0.223601 0.228292 0.235973 0.237944 0.240363 0.244713 0.254883 0.260396 0.261229 0.264388 0.268765 0.271446 0.281828 0.283332 0.287569 0.292559 0.294742 0.298511 0.304478 0.308554 0.313692 0.319795 0.323863 0.332368 0.335714 0.340499 0.344903 0.354025 0.357308 0.363532 0.367468 0.371601 0.376578 0.386295 0.386960 0.395622 0.401314 0.406925 0.409682 0.412231 0.420833 0.426273 0.429629 0.437266 0.440527 0.442420 0.451823 0.461844 0.463531 0.479602 0.488464 0.499127 0.507277 0.509431 0.515055 0.523428 0.529271 0.537784 0.540085 0.545928 0.560948 0.571407 0.591074 0.602165 0.621003 0.637760 0.642917 0.652202 0.672568 0.691221 0.716984 0.727536 0.732485 0.754828 0.761729 0.769707 0.792612 0.809789 0.813885 0.828359 0.841758 0.856197 0.869462 0.876100 0.889132 0.896299 0.902294 0.906177 0.911566 0.918747 0.919644 0.922524 0.935626 0.953999 0.971016 0.984223 0.989561 1.004994 1.012575 1.014896 1.025304 1.031685 1.044635 1.067567 1.075626 1.079021 1.087381 1.095813 1.100853 1.102977 1.115991 1.126819 1.134928 1.141531 1.152614 1.163680 1.173202 1.190688 1.203618 1.217555 1.225776 1.246238 1.263385 1.295420 1.309887 1.323872 1.352853 1.360438 1.379718 1.419135 1.438846 1.505317 1.510388 1.601844 1.688799 1.727215 1.745731 1.766084 22.328820 22.400119 22.416671 22.485755 22.506983 22.533496 22.547248 22.561379 22.568351 22.611503 22.619569 22.636575 22.643822 22.650047 22.675683 22.678659 22.688689 22.708627 22.786592 31.565150 41.513335 41.542615 41.549812 41.574281 29.115819 29.115652 29.116835 29.116818 22.049172 15.957312 15.957395 15.959723 15.959365 15.957170 15.958222 15.955743 15.958034 15.955306 15.955988 15.955836 15.956258 15.954989 15.955670 15.954356 15.956921 15.957908 15.956900 15.956835 2.486033 2.486456 2.815108 2.813541 1.704737 1.495231 1.448775 1.463708 1.505296 1.542937 1.537512 1.605155 1.526526 1.560299 1.575869 1.575632 1.548678 1.429058 1.413939 1.469480 1.399639 1.688820 1.688377 1.060534 1.227509 1.199963 1.150824 1.203124 1.240492 1.576175 1.380928 1.424276 1.364964 1.393702 1.404412 1.501801 1.335766 1.619905 1.247462 1.201182 1.270659 1.268149 1.276237 1.285009 1.344878 1.299832 1.425180 1.204984 1.480534 1.283492 1.231729 1.361868 1.341015 1.285086 1.367637 1.632814 1.620136 1.408742 1.369147 1.839327 2.320787 2.328463 2.410633 1.128523 1.295944 2.296417 1.695347 2.248032 1.414671 1.484637 2.086708 2.185419 1.989985 1.234988 1.387482 1.204647 1.115990 1.224413 1.292510 1.370086 1.382774 1.244769 1.196949 1.161685 1.207359 1.261218 1.168563 1.184919 1.323590 1.258533 1.302462 1.495113 1.274558 1.081469 1.119751 1.408119 1.163949 1.115746 1.189945 1.285919 1.175331 1.335754 1.393115 1.351838 1.441080 1.336849 1.254709 1.681538 1.589688 1.507266 1.354643 1.680423 1.510385 1.486998 1.417278 1.422395 1.248616 1.419623 1.213720 1.426456 1.646147 1.478702 1.395139 1.410208 1.319046 1.453410 1.425110 1.520555 1.445168 1.450574 1.511813 1.774911 1.501069 1.598369 1.394346 1.867814 1.618478 1.668966 1.583704 1.650798 1.918665 1.796212 2.018087 1.877692 1.855275 1.831369 2.240856 2.145006 2.092242 1.830014 1.999049 1.854958 2.069436 2.117466 2.048900 2.301931 2.313083 2.241042 1.926369 1.928769 2.158497 1.754294 2.068074 2.225341 2.695902 2.502015 2.524025 1.896784 2.083870 2.102520 2.068664 2.167984 1.815127 2.193766 2.002225 1.931358 2.621295 2.734163 2.157061 2.120534 1.953596 2.345585 2.794879 2.603885 2.502561 2.408619 2.572049 2.521885 2.509476 2.699036 2.637669 2.650175 2.625004 2.674277 2.783995 2.820540 2.896293 2.769989 2.914813 2.914481 2.839891 2.868289 2.789924 2.863301 2.773512 2.814085 2.909597 2.941135 2.843167 2.825376 2.922853 2.842817 2.951395 2.851946 2.779217 2.786005 2.720681 2.621741 2.696515 2.641371 2.753283 2.643710 2.712418 2.695670 2.655906 2.770212 2.700276 2.694639 2.739446 2.844394 2.707352 2.669772 2.775500 2.727350 2.874961 2.968070 2.787798 2.943746 2.790677 2.827461 2.867991 2.977141 2.892460 2.910052 3.070133 3.762974 5.037613 5.275931 5.240472 5.256536 57.407579 57.405770 57.405037 57.406504 57.407220 57.405946 57.408733 57.406212 57.411105 57.380387 57.397528 57.381690 57.394792 57.398124 57.385445 57.382423 57.384476 57.389574 57.381725 80.071531 105.849424 105.843794 105.843918 105.841094 1.090161246528D+03 PT18837.900S Mon Mar 5 22:25:18 2018 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13233 0.85932 0.94553 0.89078 1.07090 1.23713 1.13685 0.24033 0.45642 0.29199 1.13236 0.85930 0.94959 0.88187 0.99881 1.21910 1.22280 0.15347 0.41895 0.41777 1.13242 0.85923 0.96721 0.85042 1.22883 1.03602 1.15707 0.34161 0.37561 0.29949 1.13242 0.85924 0.96959 0.83899 1.29017 1.06732 1.06526 0.42182 0.32216 0.25518 1.15952 0.83072 0.83470 0.80715 0.88536 0.89825 1.19127 0.05166 0.06669 0.41339 1.17432 0.81417 0.72808 0.65395 0.94968 0.79892 0.88194 0.20308 0.03314 0.14646 1.17435 0.81414 0.72933 0.65070 0.85288 0.85771 0.91398 0.05945 0.12707 0.18325 1.17431 0.81408 0.72867 0.69545 0.80847 0.91755 0.91662 0.08797 0.16520 0.20537 1.17429 0.81421 0.72506 0.61810 0.90700 0.89381 0.86045 0.18016 0.15820 0.06718 1.17425 0.81418 0.72219 0.62483 0.86456 0.88855 0.92056 0.06898 0.09729 0.18246 1.17422 0.81413 0.72414 0.65172 0.85062 0.93954 0.90425 0.10755 0.20095 0.14055 1.17420 0.81415 0.72188 0.66112 0.86740 0.90868 0.92232 0.10125 0.16223 0.19804 1.17438 0.81393 0.75850 0.37629 0.81483 0.86902 0.91267 0.10457 -0.05998 -0.22698 1.17435 0.81397 0.75233 0.53825 0.82131 0.89460 0.91432 0.21416 0.17522 0.06449 1.17436 0.81403 0.75175 0.53966 0.81711 0.87961 0.93468 0.20534 0.12009 0.23414 1.17458 0.81388 0.81035 0.21567 0.93413 0.72601 0.80758 0.03576 0.16028 0.04443 1.17459 0.81386 0.80928 0.22871 0.89124 0.76130 0.81454 0.04455 0.11180 0.10076 1.17439 0.81411 0.75517 0.51415 0.80716 0.87721 0.93759 0.16001 0.03071 0.16435 1.17439 0.81412 0.75575 0.50730 0.81439 0.88853 0.91828 0.21743 0.15547 -0.02177 1.17439 0.81414 0.75499 0.52194 0.81294 0.88945 0.91980 0.18025 0.14020 0.04305 1.17440 0.81413 0.75084 0.60687 0.67568 0.93614 0.98009 0.04083 0.09847 0.20428 1.17441 0.81421 0.75237 0.58924 0.69746 0.96586 0.92710 0.07010 0.14617 0.12561 1.17419 0.81438 0.72715 0.66918 0.91225 0.88231 0.94156 0.19607 0.14080 0.23793 1.17419 0.81439 0.72807 0.66879 0.93273 0.90894 0.89374 0.22692 0.18058 0.15785 0.50738 0.23879 0.51716 0.28933 0.51217 0.26737 0.51613 0.29243 0.51510 0.28290 0.51061 0.26948 0.51110 0.27838 0.51537 0.28260 0.51033 0.25561 0.50877 0.26052 0.50647 0.25198 0.49898 0.24077 0.50481 0.25516 0.50509 0.25304 0.51558 0.22744 0.52078 0.23904 0.51978 0.25049 0.52008 0.25203 0.51992 0.24921 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1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13242 0.85926 0.95075 0.90410 1.04523 1.22930 1.13696 0.24465 0.44909 0.32163 1.13242 0.85926 0.95194 0.89883 1.01540 1.16875 1.22703 0.20205 0.36606 0.44232 1.13252 0.85916 0.97254 0.86437 1.23542 1.03176 1.11331 0.36669 0.37348 0.31776 1.13251 0.85918 0.97302 0.86246 1.26333 1.08356 1.03499 0.41963 0.30379 0.31621 1.15936 0.83091 0.82260 0.77682 0.89576 0.90265 1.21800 0.04669 0.05401 0.43128 1.17433 0.81419 0.72956 0.64827 0.95232 0.79564 0.88405 0.20287 0.03167 0.14989 1.17434 0.81417 0.72942 0.64724 0.85534 0.86650 0.90455 0.05593 0.13168 0.16940 1.17431 0.81411 0.72849 0.68859 0.81131 0.91910 0.91353 0.08860 0.16563 0.19496 1.17430 0.81422 0.72542 0.62399 0.90493 0.89681 0.85406 0.17389 0.15680 0.06592 1.17426 0.81419 0.72433 0.62210 0.85924 0.89652 0.91363 0.05693 0.13372 0.16397 1.17424 0.81414 0.72578 0.65401 0.84121 0.94434 0.90212 0.10369 0.19514 0.13678 1.17423 0.81416 0.72332 0.65573 0.85267 0.92171 0.91492 0.09253 0.17761 0.18581 1.17442 0.81397 0.75773 0.39706 0.83453 0.84808 0.89326 0.03714 -0.01731 -0.18615 1.17438 0.81399 0.75168 0.55700 0.85013 0.86920 0.89350 0.22150 0.17110 0.06493 1.17439 0.81406 0.75049 0.55763 0.83669 0.85843 0.91799 0.18806 0.12836 0.22361 1.17469 0.81393 0.81013 0.24986 0.91836 0.71878 0.78228 0.04162 0.16186 0.05688 1.17469 0.81391 0.80820 0.25728 0.87405 0.77326 0.77138 0.06435 0.08484 0.13285 1.17442 0.81413 0.75475 0.52645 0.83033 0.85380 0.91882 0.12925 0.06672 0.16456 1.17442 0.81415 0.75536 0.52050 0.83944 0.86410 0.89871 0.20208 0.16014 -0.00756 1.17442 0.81417 0.75484 0.53400 0.83176 0.86726 0.90347 0.13967 0.16048 0.06615 1.17445 0.81416 0.75141 0.60899 0.65451 0.92883 0.98940 0.05101 0.10154 0.18845 1.17444 0.81421 0.75089 0.60440 0.69638 0.97758 0.89934 0.08214 0.15706 0.10642 1.17423 0.81440 0.72697 0.67681 0.91150 0.87622 0.93065 0.19821 0.14072 0.22557 1.17423 0.81441 0.72814 0.67326 0.92689 0.91876 0.87200 0.21837 0.20359 0.13346 0.51515 0.23818 0.51431 0.29564 0.51527 0.26415 0.51247 0.30642 0.51218 0.28913 0.51367 0.26019 0.51033 0.27036 0.51512 0.28680 0.51377 0.25586 0.51092 0.26581 0.50685 0.25771 0.50563 0.23693 0.50659 0.24599 0.50573 0.25163 0.51268 0.23174 0.51634 0.25217 0.51630 0.25852 0.51639 0.25967 0.51608 0.25719 0.50873 0.23131 0.51627 0.26734 0.51052 0.25737 0.51601 0.26035 0.50729 0.27725 0.50851 0.23889 0.50916 0.27090 0.50710 0.27623 0.50864 0.24393 0.50865 0.26334 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 51 52 53 O O O O N 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 H H H H H H H H -0.273380 -0.264075 -0.266996 -0.248686 -0.138075 -0.382776 -0.348564 -0.498625 -0.390343 -0.358904 -0.491441 -0.512701 0.447277 -0.367413 -0.449706 0.271612 0.245177 -0.233228 -0.221327 -0.246204 -0.262743 -0.262870 -0.675266 -0.663103 0.246668 0.190050 0.220587 0.181117 0.198695 0.226133 0.219314 0.198075 0.230373 0.223274 0.235433 0.257435 0.247427 0.242641 0.255583 0.231495 0.225187 0.223938 0.226728 0.259959 0.216387 0.232109 0.223635 0.215465 0.252601 0.219937 0.216673 0.247429 0.228009 0.00000 1.69051684e-01 8.33588804e-01 -5.21479143e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4297 2.1188 -0.1325 2.1660 -128.3468 -143.4282 -139.4617 7.9229 7.0344 -1.6346 8.7321 -6.3493 -2.3828 7.9229 7.0344 -1.6346 81.4892 -16.9501 14.6332 -28.7555 48.6018 -1.2189 -16.8197 -4.9284 36.2266 -11.4479 -7919.7891 -4783.8087 -1514.2002 440.7720 -63.0106 293.2405 186.1057 -185.8134 223.1769 -1944.6820 -1636.5721 -1034.2290 48.6750 -33.8912 41.3798 0 -1095.6505618 5.001E-9 5.292E-6 6.4921029,-4.7205267,-1.7715763,5.8905161,5.2298877,-1.2152757 C01 [X(C19H29N1O4)] 0.1690517 0.8335888 -0.0521479 @ -0.000002292 -0.000010157 -0.000006866 -0.000006024 0.000003978 -0.000000081 0.000003622 -0.000003787 -0.000014295 -0.000003116 0.000002451 -0.000003745 -0.000002721 -0.000009122 0.000002466 -0.000001087 -0.000004630 -0.000004194 0.000006255 0.000008779 0.000000755 -0.000002191 0.000001504 0.000000607 0.000017013 0.000010252 0.000001021 0.000007924 0.000012158 -0.000007253 -0.000010212 0.000005836 -0.000020586 -0.000018571 -0.000011274 -0.000004259 0.000002823 -0.000002967 -0.000005741 -0.000001394 -0.000004619 0.000001992 -0.000000056 0.000002854 0.000000758 0.000004851 0.000010737 0.000025918 0.000012034 -0.000002068 0.000011197 -0.000000875 -0.000000244 0.000002067 -0.000001606 0.000001571 -0.000000236 -0.000001445 0.000000731 0.000001235 -0.000005435 0.000002897 -0.000000856 0.000005194 0.000004116 0.000004618 0.000004553 0.000009426 0.000004758 -0.000001244 0.000000042 -0.000006248 0.000001218 0.000004188 0.000003650 -0.000000525 -0.000001814 -0.000002459 0.000002182 0.000003159 -0.000003455 -0.000003625 -0.000003021 0.000006466 -0.000002401 -0.000001735 0.000000632 0.000002764 -0.000000741 -0.000000862 -0.000002003 -0.000003399 0.000000304 -0.000002014 -0.000000298 -0.000000318 -0.000001221 -0.000005065 -0.000001050 -0.000007197 0.000000045 -0.000000179 -0.000000204 -0.000004529 -0.000000348 0.000000356 -0.000006796 0.000004169 0.000003802 0.000001502 0.000002214 0.000002997 0.000004460 0.000001847 -0.000000381 -0.000000640 -0.000000657 0.000000077 -0.000001236 -0.000000870 -0.000000501 -0.000001344 0.000001131 -0.000001190 -0.000000216 0.000000244 -0.000001125 -0.000000941 0.000001256 0.000001760 -0.000003426 -0.000000173 0.000000236 0.000000362 -0.000002949 0.000001813 0.000000883 0.000001478 0.000000169 0.000000001 0.000001887 0.000002553 -0.000006699 0.000000039 -0.000000994 0.000000770 -0.000003027 -0.000001545 -0.000002489 -0.000001630 0.000000928 0.000000429 0.000004735 -0.000001288 -0.000000660 0.000001200 -0.000000641 0.000000784 0.000003693 306.2075999999998 AuxInfo=1/0/N:23,24,21,22,20,18,19,9,10,14,15,11,12,6,7,8,13,16,17,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)(23,24)/CRV:5.3,6.3,7.3,10.3,11.3,17.3,18.3,19.3,21.1,22.1/rA:53OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s8;s13;s13;s1s3s11;s2s4s12;s14;s15;s18s19;s1;s2;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000264858 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:23,24,21,22,20,18,19,9,10,14,15,11,12,6,7,8,13,16,17,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)(23,24)/CRV:5.3,6.3,7.3,10.3,11.3,17.3,18.3,19.3,21.1,22.1/rA:53OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s8;s13;s13;s1s3s11;s2s4s12;s14;s15;s18s19;s1;s2;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3230.inp" -scrdir="/scratch/" chk=000264858-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 000264858 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 16 16 16 16 14 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000167 0.000046 0.095984 0.023772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.679453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2091.8148217445 298 692 298 91 91 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 53 53 53 1.00e+00 60 F C19H29NO4 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 0 0 0 306.2075999999998 AuxInfo=1/0/N:23,24,21,22,20,18,19,9,10,14,15,11,12,6,7,8,13,16,17,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)(23,24)/CRV:5.3,6.3,7.3,10.3,11.3,17.3,18.3,19.3,21.1,22.1/rA:53OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9;s10;s8;s13;s13;s1s3s11;s2s4s12;s14;s15;s18s19;s1;s2;s21;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2262416 0.1355690 0.1012009 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= 20503 NPrTT= 102969 LenC2= 17211 LenP2D= 51644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.02D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 284 284 284 284 284 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.12702258707 -1095.07763467017 0.049387916899 -1095.41382011475 -0.336185444577 -1095.35185245108 0.061967663669 -1095.59791513142 -0.246062680337 -1095.64933456375 -0.051419432334 -1095.65026869081 -0.000934127058 -1095.65044586631 -0.000177175506 -1095.65047504868 -0.000029182368 -1095.65043118797 0.000043860716 -1095.65042941456 0.000001773401 -1095.65043351167 -0.000004097105 -1095.65043604247 -0.000002530800 -1095.65043711879 -0.000001076322 -1095.65043713379 -0.000000015001 -1095.65043713391 -0.000000000118 -1095.65043713396 -0.000000000049 -1095.65043713399 -0.000000000032 -1095.65043713 18 1.090161934929e+03 -6.739292645334e+03 2.461665451526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523264 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= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 2.93D+02 5.39D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.25D+02 2.83D+00. 159 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 3.10D-01 4.21D-02. 159 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 7.09D-05 4.68D-04. 80 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 7.65D-09 7.35D-06. 3 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 6.26D-13 5.43D-08. 1 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.01D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 720 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.907 -16.520 211.539 -12.251 -13.364 204.409 364.738 -47.056 344.372 -20.320 -21.897 395.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8263.500S Mon Mar 5 22:59:58 2018 -18.80227 -18.78938 -18.76018 -18.74670 -13.98600 -10.02785 -10.01464 -9.95620 -9.93717 -9.92250 -9.91483 -9.91224 -9.91081 -9.90997 -9.90368 -9.90235 -9.90205 -9.90135 -9.90028 -9.89650 -9.89507 -9.89328 -9.88918 -9.88088 -1.00400 -0.99062 -0.92745 -0.91372 -0.83615 -0.77099 -0.72753 -0.71693 -0.69861 -0.68964 -0.67987 -0.66900 -0.64419 -0.62907 -0.59802 -0.58180 -0.56334 -0.54198 -0.53847 -0.52575 -0.50033 -0.49181 -0.47314 -0.45972 -0.44958 -0.44030 -0.43299 -0.42323 -0.42022 -0.41697 -0.41286 -0.40696 -0.40216 -0.39509 -0.38863 -0.38688 -0.37803 -0.37579 -0.36965 -0.36648 -0.35933 -0.35436 -0.34877 -0.34816 -0.33757 -0.33377 -0.32776 -0.31951 -0.31847 -0.31351 -0.31203 -0.30558 -0.30269 -0.30204 -0.29370 -0.29149 -0.29082 -0.28555 -0.27833 -0.27533 -0.25454 -0.24213 -0.22782 -0.22211 -0.21552 -0.21333 -0.16142 -0.04442 -0.03522 -0.03409 -0.03315 0.05300 0.06512 0.07463 0.08130 0.08722 0.09219 0.09781 0.10087 0.10308 0.10706 0.11529 0.11822 0.12081 0.12419 0.12914 0.13340 0.13789 0.14188 0.14382 0.14401 0.15036 0.15209 0.15573 0.15958 0.16657 0.16757 0.17394 0.17547 0.18083 0.18163 0.18460 0.18681 0.18884 0.19147 0.19536 0.20100 0.20542 0.20848 0.21232 0.21549 0.21756 0.22361 0.22829 0.23598 0.23793 0.24037 0.24470 0.25489 0.26040 0.26123 0.26440 0.26878 0.27145 0.28184 0.28336 0.28757 0.29257 0.29474 0.29850 0.30448 0.30855 0.31370 0.31980 0.32386 0.33238 0.33570 0.34051 0.34489 0.35404 0.35731 0.36355 0.36747 0.37160 0.37659 0.38628 0.38699 0.39564 0.40134 0.40694 0.40970 0.41224 0.42085 0.42627 0.42962 0.43727 0.44052 0.44241 0.45183 0.46184 0.46353 0.47956 0.48846 0.49914 0.50731 0.50943 0.51507 0.52344 0.52926 0.53778 0.54009 0.54594 0.56099 0.57141 0.59108 0.60218 0.62101 0.63775 0.64290 0.65221 0.67266 0.69125 0.71700 0.72755 0.73247 0.75481 0.76177 0.76972 0.79263 0.80980 0.81391 0.82836 0.84175 0.85619 0.86948 0.87610 0.88914 0.89630 0.90230 0.90618 0.91158 0.91876 0.91964 0.92253 0.93562 0.95401 0.97103 0.98422 0.98956 1.00498 1.01257 1.01490 1.02533 1.03168 1.04463 1.06757 1.07563 1.07903 1.08739 1.09581 1.10085 1.10298 1.11599 1.12681 1.13492 1.14153 1.15261 1.16368 1.17320 1.19069 1.20362 1.21755 1.22578 1.24624 1.26338 1.29543 1.30988 1.32387 1.35285 1.36044 1.37972 1.41914 1.43885 1.50532 1.51040 1.60187 1.68880 1.72722 1.74574 1.76608 22.32882 22.40012 22.41668 22.48576 22.50699 22.53350 22.54725 22.56138 22.56836 22.61151 22.61957 22.63658 22.64382 22.65005 22.67569 22.67866 22.68869 22.70863 22.78660 31.56517 41.51334 41.54262 41.54982 41.57429 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 51 52 53 O O O O N 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 H H H H H H H H -0.273377 -0.264041 -0.267052 -0.248623 -0.138026 -0.382639 -0.348626 -0.498461 -0.390498 -0.358779 -0.491271 -0.512743 0.447191 -0.367379 -0.449681 0.271744 0.245034 -0.233233 -0.221350 -0.246206 -0.262845 -0.262840 -0.675144 -0.663025 0.246616 0.190024 0.220589 0.181115 0.198616 0.226096 0.219313 0.198098 0.230341 0.223229 0.235390 0.257375 0.247435 0.242658 0.255613 0.231481 0.225191 0.223949 0.226709 0.259972 0.216406 0.232114 0.223633 0.215430 0.252540 0.219897 0.216657 0.247405 0.227978 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.273377 -0.264041 -0.267052 -0.248623 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.7928 -16.5591 11.0018 17.6890 31.6383 36.3354 40.1211 49.6151 54.5869 68.0118 73.7155 88.7715 95.1951 107.6434 123.7106 145.3212 153.9164 184.2405 194.9485 205.3760 236.5792 242.5374 253.1538 294.4670 309.9295 317.4783 339.0251 349.9730 376.6498 379.2273 405.8893 436.6724 448.9342 471.0909 501.5781 529.4061 555.9235 561.7981 599.3944 616.6055 632.6314 651.7674 705.4038 735.6952 741.1491 750.3745 778.9410 787.5191 803.8665 810.1121 816.4809 821.4163 859.5141 859.9182 863.8736 897.0462 904.4832 911.7892 966.2438 982.8593 989.9548 996.0762 1000.1046 1010.7211 1011.1536 1025.0894 1028.8167 1052.5338 1064.4570 1074.0492 1079.6040 1088.0371 1092.7857 1095.2758 1112.6521 1124.3799 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