Gaussian 09 GINC-KIMIK2027 CBGUSER 000232830 EM64L-G09RevD.01 15-Dec-2017 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 360.3045999999997 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,8,9,18,20,19,21,12,13,10,11,16,17,14,15,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:53SO1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s1s9;s8;s9;s2s4s12;s3s5s13;s6;s7;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31222.inp" -scrdir="/scratch/" chk=000232830.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 000232830 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 32 16 16 14 14 14 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 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 R54 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 10 11 14 15 6 14 40 7 15 41 16 42 17 43 10 12 28 29 11 13 30 31 32 33 34 35 14 36 37 15 38 39 18 20 19 21 22 44 23 45 24 46 25 47 26 48 27 49 26 50 27 51 52 53 1.8132 1.8195 1.2122 1.2101 1.4236 1.4258 1.0306 1.4174 1.4286 1.0296 1.4429 1.0352 1.4405 1.0341 1.5222 1.5358 1.1111 1.1094 1.5222 1.5343 1.1124 1.1111 1.1105 1.1107 1.1131 1.1077 1.5213 1.1125 1.1065 1.5197 1.1067 1.1137 1.4082 1.4062 1.4093 1.4062 1.3965 1.086 1.3957 1.0862 1.3962 1.0866 1.397 1.0914 1.3984 1.0893 1.3984 1.0896 1.399 1.0984 1.3984 1.0968 1.0869 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 14 7 7 15 4 4 16 5 5 17 10 10 10 12 12 28 11 11 11 13 13 30 1 1 1 8 8 32 1 1 1 9 9 34 8 8 8 14 14 36 9 9 9 15 15 38 2 2 4 3 3 5 6 6 18 7 7 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 4 4 4 5 5 5 6 6 6 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 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 11 14 40 40 15 41 41 16 42 42 17 43 43 12 28 29 28 29 29 13 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 4 12 12 5 13 13 18 20 20 19 21 21 22 44 44 23 45 45 24 46 46 25 47 47 26 48 48 27 49 49 26 50 50 27 51 51 24 52 52 25 53 53 104.5113 116.0791 115.4878 117.5532 116.4184 116.1235 117.8901 115.6024 108.0971 113.6485 117.1583 108.6565 114.1163 111.4552 110.2202 110.7543 108.8512 109.8046 105.5731 112.6397 110.272 110.6092 108.3269 109.5418 105.1577 110.9263 105.8391 111.3832 111.4441 111.639 105.3322 108.8686 110.9474 106.6609 111.8631 111.6278 106.7508 110.4293 110.2509 110.2481 107.9348 112.9181 104.8869 111.0429 111.0135 109.3041 112.7508 107.5476 104.8936 123.6729 123.1252 112.9552 123.6578 123.4516 112.6895 118.814 120.5537 120.4163 117.7589 121.5322 120.4486 119.1968 120.8225 119.971 119.2426 120.8032 119.9325 119.4899 121.1427 119.2962 119.3123 121.0782 119.5632 120.6424 119.4794 119.8782 120.5878 119.5226 119.8892 120.3933 118.9658 120.6289 120.5131 119.7784 119.6884 119.8509 120.1935 119.9536 119.8538 120.2936 119.8456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 14 14 40 40 6 6 40 40 15 15 41 41 7 7 41 41 4 4 42 42 5 5 43 43 12 12 12 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 11 11 11 30 30 30 31 31 31 8 8 36 36 37 37 9 9 38 38 39 39 6 6 20 20 6 6 18 18 7 7 21 21 7 7 19 19 16 16 44 44 17 17 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 51 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 11 11 11 6 6 6 6 14 14 14 14 7 7 7 7 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 8 32 33 9 34 35 16 42 16 42 2 12 2 12 17 43 17 43 3 13 3 13 18 20 18 20 19 21 19 21 1 32 33 1 32 33 1 32 33 14 36 37 14 36 37 14 36 37 1 34 35 1 34 35 1 34 35 15 38 39 15 38 39 15 38 39 2 4 2 4 2 4 3 5 3 5 3 5 22 44 22 44 24 46 24 46 23 45 23 45 25 47 25 47 26 48 26 48 27 49 27 49 26 50 26 50 27 51 27 51 24 52 24 52 25 53 25 53 22 52 22 52 23 53 23 53 -75.5587 163.4208 49.4508 106.5239 -16.9954 -132.8885 -124.8261 106.5258 18.6739 -109.9743 -15.439 170.1171 -158.1653 27.3908 -109.7301 119.1301 35.8976 -95.2421 -12.752 172.2506 -157.7566 27.246 -140.8783 44.4404 -15.015 170.3037 -150.0701 35.7678 -21.4929 164.345 -178.6433 -60.9886 56.4916 -57.6641 59.9905 177.4708 58.7933 176.4479 -66.0718 -67.7461 51.4419 166.7807 170.4782 -70.3338 45.0049 55.3612 174.5491 -70.1121 168.833 -68.1952 51.3529 47.686 170.6578 -69.7941 -68.2076 54.7642 174.3123 70.5424 -55.7326 -170.965 -167.2075 66.5175 -48.715 -53.0118 -179.2869 65.4807 76.1516 -109.3695 -44.4315 130.0474 -159.9001 14.5788 83.3874 -101.6032 -151.3054 23.704 -36.16 138.8494 -173.8054 5.0616 0.8834 179.7504 173.517 -3.3933 -1.0788 -177.9891 -172.4705 5.8372 1.7578 -179.9345 171.5047 -6.0069 -2.5023 179.9861 -0.5946 179.4944 -179.4714 0.6176 -0.5059 179.262 -178.8286 0.9392 0.9836 -177.7612 177.9514 -0.7934 2.0062 -176.3539 179.5559 1.1959 0.5043 179.9856 -179.5851 -0.1038 0.0161 179.0526 -179.7509 -0.7144 -0.6994 179.8181 178.0244 -1.4581 -0.7756 -179.8165 177.5859 -1.4549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 318 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= 23871 NPrTT= 119960 LenC2= 21016 LenP2D= 64215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 7.80D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00094 0.00229 0.00285 0.00376 0.00417 0.00522 0.00614 0.00719 0.00833 0.01051 0.01088 0.01245 0.01446 0.01673 0.01832 0.01939 0.01997 0.02021 0.02048 0.02070 0.02084 0.02103 0.02105 0.02116 0.02118 0.02127 0.02132 0.02138 0.02159 0.02185 0.02256 0.02305 0.02505 0.02784 0.03399 0.03516 0.03930 0.04215 0.04414 0.04756 0.04853 0.04938 0.05079 0.05315 0.05466 0.05762 0.06107 0.07119 0.08304 0.08504 0.08860 0.08997 0.09354 0.11488 0.11716 0.12408 0.12544 0.12591 0.13464 0.13711 0.13955 0.14518 0.15059 0.15437 0.15747 0.15918 0.15969 0.15990 0.15998 0.16001 0.16006 0.16014 0.16037 0.16134 0.16633 0.20676 0.20911 0.21570 0.21844 0.21883 0.21986 0.21999 0.22037 0.22398 0.22669 0.23012 0.23426 0.23793 0.24016 0.24287 0.24713 0.24940 0.25106 0.25289 0.25836 0.27108 0.28722 0.29263 0.29617 0.29982 0.30174 0.31395 0.31674 0.32231 0.32350 0.32350 0.32379 0.32506 0.32545 0.32599 0.32868 0.32926 0.32966 0.33036 0.33764 0.33972 0.34209 0.34701 0.34875 0.34901 0.35132 0.35165 0.35225 0.35320 0.35439 0.36386 0.38690 0.40572 0.40993 0.41148 0.41370 0.41571 0.41814 0.42048 0.42244 0.42678 0.42769 0.42954 0.43186 0.44812 0.45123 0.45325 0.45793 0.45981 0.46129 0.46341 0.50708 0.52653 0.83731 0.90356 0.96528 2.39841 RFO step: Lambda=-9.90693488D-09. 1 2 0.00091660 0.00000022 0.00000028 0.00000027 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 R54 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 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2.07920 2.09421 2.11351 2.07686 2.09282 2.10910 2.07989 2.09415 2.07606 2.10294 2.10418 2.07737 2.10281 2.10297 -1.22315 2.95386 0.94929 1.70512 -0.43636 -2.43951 -2.01560 0.53099 1.35253 -2.38406 0.06870 -3.04489 2.97196 -0.14162 -2.06099 0.44650 1.27193 -2.50376 0.01684 -3.12574 2.95812 -0.18445 -3.09469 -0.01400 0.67428 -2.52822 3.02667 -0.16989 0.54785 -2.64871 -3.07444 -1.04188 1.06652 -0.97390 1.05867 -3.11612 1.08093 3.11350 -1.06129 -1.26691 0.83165 2.87246 2.91071 -1.27392 0.76690 0.87844 2.97700 -1.26537 -2.92297 -0.83439 1.27642 1.22534 -2.96927 -0.85846 -0.82126 1.26732 -2.90506 1.08734 -1.05957 -3.11881 -3.05655 1.07972 -0.97952 -1.02745 3.10883 1.04959 1.08846 -2.08225 -1.02537 2.08711 -3.06615 0.04633 0.84631 -2.29428 2.99096 -0.14963 -1.23447 1.90813 3.07625 -0.04786 -0.00604 -3.13016 -3.06066 0.12522 0.01925 -3.07805 3.08933 -0.05635 0.00121 3.13871 -3.08095 0.09110 0.00484 -3.10629 -0.01159 -3.13821 3.11243 -0.01419 -0.00904 3.13358 3.13668 -0.00389 -0.01523 3.12520 3.08203 -0.06073 -0.00321 -3.13372 3.10808 -0.02243 0.01568 -3.12417 -3.14099 0.00234 0.01062 -3.13922 -3.13201 0.00133 -0.00220 3.13766 3.14057 -0.00277 -0.00445 -3.13779 3.12597 -0.00737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004709 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.750235e-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 R54 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 10 11 14 15 6 14 40 7 15 41 16 42 17 43 10 12 28 29 11 13 30 31 32 33 34 35 14 36 37 15 38 39 18 20 19 21 22 44 23 45 24 46 25 47 26 48 27 49 26 50 27 51 52 53 1.9001 1.897 1.2688 1.2732 1.4033 1.3942 1.0224 1.4056 1.3855 1.0228 1.4184 1.025 1.4229 1.0275 1.5396 1.558 1.1069 1.1055 1.5424 1.5536 1.1057 1.1031 1.1054 1.1018 1.1042 1.1043 1.5278 1.1076 1.1074 1.5308 1.108 1.1071 1.4234 1.4214 1.4222 1.4197 1.4093 1.0967 1.4078 1.096 1.414 1.0939 1.4129 1.0949 1.4169 1.096 1.4167 1.0961 1.415 1.0968 1.4124 1.0962 1.0948 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 14 7 7 15 4 4 16 5 5 17 10 10 10 12 12 28 11 11 11 13 13 30 1 1 1 8 8 32 1 1 1 9 9 34 8 8 8 14 14 36 9 9 9 15 15 38 2 2 4 3 3 5 6 6 18 7 7 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 4 4 4 5 5 5 6 6 6 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 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 11 14 40 40 15 41 41 16 42 42 17 43 43 12 28 29 28 29 29 13 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 4 12 12 5 13 13 18 20 20 19 21 21 22 44 44 23 45 45 24 46 46 25 47 47 26 48 48 27 49 49 26 50 50 27 51 51 24 52 52 25 53 53 99.7566 121.7049 115.8606 121.1153 122.4351 115.9141 120.7233 120.0034 112.5063 118.1046 118.974 112.8544 117.4629 113.0364 108.8069 110.4259 108.3027 108.6238 107.4752 112.4373 109.9676 109.5571 109.5191 108.2537 106.9401 113.334 103.8237 108.4255 111.1133 111.5852 108.161 113.2302 106.1603 105.9621 111.5296 111.5094 108.0836 112.7354 109.512 108.8384 107.9825 110.3927 107.2278 109.99 110.7382 108.9914 110.9584 108.6417 107.4422 121.1004 124.5444 114.3337 121.6161 123.2725 115.1114 118.2427 122.1192 119.5474 118.0542 122.2562 119.6156 120.1016 119.6793 120.2115 119.8342 119.7777 120.3877 119.5874 120.1349 120.2287 119.7997 120.3394 119.8381 120.7061 119.2758 120.0126 120.8807 119.1292 119.99 121.0955 118.9956 119.9088 120.8422 119.1688 119.9859 118.9493 120.4901 120.5605 119.0247 120.4823 120.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 14 14 40 40 6 6 40 40 15 15 41 41 7 7 41 41 4 4 42 42 5 5 43 43 12 12 12 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 11 11 11 30 30 30 31 31 31 8 8 36 36 37 37 9 9 38 38 39 39 6 6 20 20 6 6 18 18 7 7 21 21 7 7 19 19 16 16 44 44 17 17 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 11 11 11 6 6 6 6 14 14 14 14 7 7 7 7 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 8 32 33 9 34 35 16 42 16 42 2 12 2 12 17 43 17 43 3 13 3 13 18 20 18 20 19 21 19 21 1 32 33 1 32 33 1 32 33 14 36 37 14 36 37 14 36 37 1 34 35 1 34 35 1 34 35 15 38 39 15 38 39 15 38 39 2 4 2 4 2 4 3 5 3 5 3 5 22 44 22 44 24 46 24 46 23 45 23 45 25 47 25 47 26 48 26 48 27 49 27 49 26 50 26 50 27 51 27 51 24 52 24 52 25 53 25 53 22 52 22 52 23 53 23 -70.0842 169.2423 54.3884 97.6862 -25.0089 -139.7816 -115.4914 30.4104 77.4925 -136.6057 3.94 -174.4496 170.2803 -8.1092 -118.0536 25.5994 72.9072 -143.4398 0.9658 -179.0925 169.4907 -10.5676 -177.3187 -0.8005 38.6361 -144.8457 173.4151 -9.728 31.4039 -151.7391 -176.1577 -59.7017 61.1009 -55.8057 60.6503 -178.5471 61.9267 178.3828 -60.8147 -72.5922 47.6474 164.5772 166.7684 -72.992 43.9378 50.3297 170.5693 -72.5009 -167.4695 -47.8042 73.1358 70.2111 -170.1236 -49.1836 -47.0507 72.6146 -166.4454 62.3047 -60.7013 -178.6881 -175.1227 61.8713 -56.1156 -58.8632 178.1309 60.144 62.3705 -119.3037 -58.7442 119.5816 -175.6719 2.6539 48.5074 -131.4332 171.3839 -8.5567 -70.7138 109.3456 176.2669 -2.7337 -0.3434 -179.3441 -175.3738 7.1659 1.1003 -176.36 177.0114 -3.223 0.0687 179.8344 -176.5279 5.2099 0.2815 -177.9807 -0.6647 -179.8083 178.3306 -0.813 -0.5192 179.5438 179.7166 -0.2204 -0.8725 179.058 176.5853 -3.4841 -0.189 -179.5524 178.082 -1.2814 0.8965 -179.0022 -179.9662 0.1351 0.6091 -179.8631 -179.4545 0.0734 -0.1238 179.7748 179.9462 -0.1551 -0.2522 -179.78 179.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.3045999999997 AuxInfo=1/0/N:26,27,22,24,23,25,8,9,18,20,19,21,12,13,10,11,16,17,14,15,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:53SO1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s1s9;s8;s9;s2s4s12;s3s5s13;s6;s7;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2098667 0.1559328 0.1230433 -14.04405 -14.03958 -10.00809 -10.00462 -9.94158 -9.93777 -9.92739 -9.91872 -9.91335 -9.91304 -9.91230 -9.91172 -9.89593 -9.89557 -9.89489 -9.89405 -9.89357 -9.88925 -9.88743 -9.88453 -9.88301 -9.88189 -7.67100 -5.69450 -5.68878 -5.67954 -0.98955 -0.98627 -0.92159 -0.91751 -0.79048 -0.78657 -0.76854 -0.75341 -0.74547 -0.73070 -0.69903 -0.67395 -0.66884 -0.66208 -0.65357 -0.64205 -0.59527 -0.56444 -0.55014 -0.55002 -0.54299 -0.53850 -0.53244 -0.52925 -0.52688 -0.49138 -0.48779 -0.47494 -0.46693 -0.45647 -0.45234 -0.43586 -0.42638 -0.42050 -0.41943 -0.40607 -0.39554 -0.39202 -0.38665 -0.38503 -0.38087 -0.37945 -0.37738 -0.37290 -0.36857 -0.35932 -0.35734 -0.34897 -0.33961 -0.33824 -0.32815 -0.32313 -0.32040 -0.31917 -0.31375 -0.30737 -0.30365 -0.29604 -0.29238 -0.28944 -0.26988 -0.26264 -0.26126 -0.24515 -0.24058 -0.22259 -0.21639 -0.21220 -0.20965 -0.18402 -0.18039 -0.17259 -0.03505 -0.03358 -0.03007 -0.02225 -0.01675 -0.01324 0.02108 0.03261 0.04062 0.05960 0.06180 0.06568 0.06950 0.08074 0.09249 0.09929 0.10878 0.11089 0.11291 0.11535 0.11793 0.12605 0.12776 0.13226 0.13456 0.13897 0.14300 0.14751 0.14848 0.15010 0.15414 0.15742 0.15897 0.16274 0.17322 0.17909 0.18392 0.18503 0.19544 0.19770 0.20091 0.21004 0.21606 0.21668 0.22199 0.22889 0.23366 0.23932 0.24519 0.24751 0.25292 0.25578 0.26052 0.26940 0.27846 0.28174 0.28670 0.29526 0.30163 0.30620 0.30960 0.31180 0.31467 0.32300 0.32809 0.33400 0.33697 0.34338 0.34616 0.35050 0.35858 0.36197 0.36431 0.36704 0.37350 0.37900 0.38254 0.38782 0.39054 0.39497 0.39661 0.39855 0.40065 0.40509 0.40887 0.41197 0.41636 0.42305 0.42520 0.43207 0.43624 0.44197 0.44938 0.45025 0.45762 0.45921 0.46516 0.47536 0.48801 0.49674 0.49918 0.50390 0.50848 0.51142 0.52204 0.52605 0.53242 0.54071 0.55200 0.55881 0.56249 0.57260 0.57644 0.59792 0.60381 0.61134 0.62283 0.62878 0.64394 0.64849 0.65032 0.65555 0.66276 0.67009 0.67867 0.68555 0.69112 0.70518 0.71434 0.71858 0.73013 0.74192 0.75002 0.75303 0.76498 0.77522 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 -0.5397 0.1380 0.8011 0.9757 -144.4384 -158.5393 -184.6772 -0.7585 7.4787 2.1093 18.1132 4.0124 -22.1256 -0.7585 7.4787 2.1093 -36.3575 -210.4712 50.7310 -15.2544 -28.7563 25.6960 -8.2311 -63.5088 49.4747 8.0529 -3962.7033 -6429.3606 -2875.2043 37.9542 234.7419 -157.6161 783.0823 180.0223 654.2858 -1538.6603 -1197.0788 -1540.4714 145.8556 49.5349 30.8128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.3045999999997 AuxInfo=1/0/N:26,27,22,24,23,25,8,9,18,20,19,21,12,13,10,11,16,17,14,15,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:53SO1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s1s9;s8;s9;s2s4s12;s3s5s13;s6;s7;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2006459 0.1310393 0.1079194 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= 317 317 317 317 318 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 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 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= 23871 NPrTT= 119960 LenC2= 20567 LenP2D= 61715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.07D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1543.02464333197 -1542.91189928827 0.112744043707 -1543.41627552676 -0.504376238494 -1543.45853577971 -0.042260252949 -1543.58863710056 -0.130101320845 -1543.59326215674 -0.004625056188 -1543.59372106146 -0.000458904715 -1543.59383430459 -0.000113243132 -1543.59384220384 -0.000007899249 -1543.59393213169 -0.000089927848 -1543.59394061693 -0.000008485242 -1543.59393581790 0.000004799031 -1543.59394156315 -0.000005745254 -1543.59394176793 -0.000000204775 -1543.59394177115 -0.000000003220 -1543.59394177128 -0.000000000130 -1543.59394177131 -0.000000000037 -1543.59394177129 0.000000000025 -1543.59394177 18 1.537967373302e+03 -9.142787464924e+03 3.297645254264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12327542e-01 5.42986466e-02 3.15163899e-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 16 8 8 7 7 7 7 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 1 1 1 1 1 -0.000135702 0.032232552 -0.024205992 -0.018213178 -0.022909521 -0.064183033 0.030182376 -0.025353183 0.057576651 -0.015475143 0.012107045 -0.015191251 0.019025356 0.002381232 0.009878852 0.009921333 -0.012149747 0.018183742 -0.015108419 -0.005353833 -0.015700650 0.006106946 0.004667048 0.007500929 -0.001396053 0.009137683 0.010701314 0.011025466 -0.015571496 -0.007355290 -0.010620643 -0.011810275 0.003214197 0.012615303 0.002310250 0.003278412 -0.008325047 0.009890605 0.010057601 0.032056776 0.014754665 0.069372000 -0.043617537 0.022947310 -0.058853224 0.011987736 0.001031284 -0.018367476 -0.011385979 0.004125384 0.017280975 0.001065629 -0.000880674 -0.001372078 -0.000763912 0.000656033 0.001190916 0.001996085 0.004331610 -0.001249540 -0.000673040 0.003883348 0.001341219 0.000712325 -0.010114430 0.003313642 -0.003433072 -0.009372233 -0.002551267 -0.010671950 0.010521366 0.008995229 0.010378299 0.006885856 -0.009622306 -0.007437373 -0.001812867 0.005309108 0.007333032 -0.004732244 -0.005755795 -0.001955049 -0.001404022 -0.002983566 -0.000077260 -0.000593741 -0.001214530 0.000277770 -0.003846916 -0.002895406 -0.001913939 -0.000087239 -0.002306485 -0.001722551 0.000251031 0.003792476 -0.000400576 0.005156601 0.002354402 0.001590978 0.011473078 -0.001576036 -0.000281006 0.000178765 0.001925074 -0.004560250 -0.000710286 0.000584220 -0.002508000 -0.003244735 0.001817749 0.001247087 -0.002885855 -0.003241887 0.002835271 -0.004520562 -0.002677467 0.005738099 -0.000643032 0.000729577 -0.004732179 0.003163640 -0.000135128 -0.007247170 -0.000220802 -0.001193612 0.007059465 -0.002791414 0.001938502 0.005823873 -0.004140123 -0.002710529 -0.006053732 -0.002025485 0.003759215 0.000751204 0.004502369 -0.002080803 -0.000202147 -0.003728901 0.002380092 0.000159852 -0.004528188 0.001743392 -0.001284833 -0.004199159 -0.000964688 0.003314135 -0.001564772 -0.001466127 -0.001904565 -0.001217153 0.000965646 -0.004331739 -0.001599682 0.003476552 0.003227649 -0.002576188 -0.002807522 0.069372000 0.013682575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1543.63965183361 -1543.63974508210 -0.000093248489 -1543.63974065948 0.000004422623 -1543.63974774542 -0.000007085940 -1543.63988608181 -0.000138336392 -1543.63989282232 -0.000006740514 -1543.63988893467 0.000003887648 -1543.63989340464 -0.000004469961 -1543.63989355392 -0.000000149282 -1543.63989355532 -0.000000001407 -1543.63989355553 -0.000000000207 -1543.63989355548 0.000000000049 -1543.63989356 12 1.536783685018e+03 -8.931851976769e+03 3.192906182517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74100 1.22742 0.97693 1.00853 1.06663 0.83336 1.79021 1.79769 1.80978 0.21191 0.21145 0.20925 0.59976 0.68618 0.84390 0.28729 0.57096 0.88862 1.13241 0.85925 0.96942 0.83797 1.04042 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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 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 0.74104 1.22735 0.97775 1.00846 1.07022 0.86207 1.78815 1.79769 1.80923 0.21267 0.21178 0.20976 0.56617 0.68066 0.83091 0.30773 0.61443 0.92504 1.13252 0.85919 0.97322 0.85494 1.04776 1.25703 1.07256 0.38260 0.42259 0.26594 1.13249 0.85921 0.96736 0.86976 1.04062 1.29694 1.04593 0.26485 0.45540 0.36370 1.15919 0.83114 0.82969 0.70845 1.18386 0.89088 1.01186 0.45629 0.12895 0.17163 1.15919 0.83113 0.83036 0.70584 1.02141 0.89023 1.17623 0.20309 0.11308 0.43589 1.15915 0.83114 0.82103 0.76391 1.09124 0.87402 1.11802 0.29743 0.13922 0.28302 1.15917 0.83108 0.82175 0.78501 1.20165 0.86808 1.00646 0.39578 0.12209 0.18826 1.17430 0.81421 0.72475 0.62154 0.90050 0.88842 0.86611 0.14686 0.11935 0.06039 1.17432 0.81423 0.72695 0.61220 0.88651 0.89214 0.87162 0.11542 0.16511 0.08324 1.17437 0.81420 0.71831 0.78843 0.86528 0.87687 0.88537 0.21781 0.23073 0.13731 1.17435 0.81423 0.71360 0.80333 0.83292 0.91122 0.88950 0.17283 0.20984 0.16331 1.17426 0.81417 0.72380 0.66478 0.90114 0.85351 0.92289 0.17684 0.08915 0.18810 1.17427 0.81418 0.72487 0.65252 0.89604 0.85616 0.92395 0.15582 0.10189 0.20759 1.17459 0.81409 0.79516 0.23406 0.74348 0.89262 0.83062 0.15001 0.09174 0.02248 1.17457 0.81410 0.79214 0.24354 0.81432 0.89440 0.76341 0.04626 0.07434 0.14059 1.17444 0.81406 0.77083 0.32868 0.80989 0.93023 0.81935 -0.04103 -0.18153 0.14459 1.17444 0.81406 0.77094 0.33437 0.80759 0.90045 0.85332 0.16254 -0.11147 -0.12756 1.17433 0.81414 0.74638 0.55130 0.89466 0.89732 0.83616 0.18401 0.07683 0.23310 1.17433 0.81410 0.74863 0.54793 0.80629 0.88219 0.94277 0.22248 0.06937 0.16627 1.17433 0.81409 0.74799 0.54715 0.85760 0.94991 0.82370 0.09885 0.16729 0.18188 1.17432 0.81417 0.74701 0.51818 0.81875 0.91935 0.89529 0.27712 0.16622 0.02957 1.17443 0.81416 0.75592 0.52372 0.86322 0.93714 0.80042 0.04803 0.13650 0.15783 1.17443 0.81415 0.75695 0.51710 0.77078 0.91779 0.91154 0.24200 0.15311 -0.04307 1.17442 0.81410 0.75347 0.53630 0.87510 0.92098 0.80629 0.14736 0.01151 0.21418 1.17443 0.81415 0.75667 0.51964 0.76892 0.90143 0.92842 0.22057 0.00471 0.11768 1.17438 0.81421 0.75023 0.53185 0.88494 0.90577 0.82223 0.16846 0.01920 0.20844 1.17439 0.81422 0.75178 0.52216 0.79208 0.90009 0.92103 0.22578 0.06907 0.09597 0.51217 0.26904 0.51026 0.22430 0.51317 0.26051 0.51142 0.23735 0.51045 0.25043 0.50621 0.18650 0.51037 0.20712 0.51131 0.24428 0.50728 0.26997 0.51393 0.28463 0.51283 0.28663 0.50756 0.25153 0.49241 0.19088 0.49247 0.19014 0.48800 0.19378 0.48382 0.16519 0.51419 0.25615 0.51230 0.23630 0.50910 0.20068 0.51604 0.25992 0.51603 0.25764 0.51657 0.26120 0.51552 0.24476 0.51652 0.26356 0.51548 0.25446 0.51610 0.25917 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 S O O N N N N 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 H H H H H 0.158863 -0.268351 -0.296249 -0.371936 -0.366445 -0.378159 -0.379336 -0.316442 -0.341754 -0.708675 -0.685125 -0.508635 -0.507271 0.251148 0.242333 0.430477 0.421321 -0.408221 -0.374339 -0.362789 -0.359979 -0.211382 -0.214784 -0.253714 -0.206627 -0.279706 -0.266565 0.218794 0.265439 0.226321 0.251227 0.239120 0.307284 0.282502 0.244408 0.222746 0.201438 0.200541 0.240911 0.316704 0.317393 0.318223 0.350991 0.229654 0.251410 0.290218 0.224039 0.226329 0.222235 0.239718 0.219914 0.230052 0.224729 0.00000 -5.24629538e-01 6.96247302e-02 1.09667250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3335 0.1770 2.7875 3.0951 -149.4601 -165.3039 -172.3689 -10.3985 6.9643 7.9604 12.9175 -2.9263 -9.9913 -10.3985 6.9643 7.9604 -17.5689 -243.7853 42.2538 -36.1209 25.4832 44.0660 -45.1679 -56.1283 52.9645 33.5584 -3876.0595 -7864.1055 -3441.0087 -465.3531 -366.9546 -635.7212 953.6125 -345.2620 911.6447 -1869.8138 -1229.9854 -1971.1514 213.9110 -144.5383 -101.6957 0 -1543.6398936 6.68E-9 4.031E-6 9.6038618,-2.1756008,-7.428261,-7.731011,5.1777497,5.9183429 C01 [X(C20H26N4O2S1)] -0.5246295 0.0696247 1.0966725 @ 0.000003673 0.000005384 -0.000007274 -0.000002783 -0.000002154 -0.000004506 0.000002376 0.000001817 -0.000000139 0.000005533 0.000004013 0.000003171 0.000001877 -0.000011976 0.000003442 -0.000003440 -0.000001287 0.000012897 -0.000002656 0.000001065 -0.000018939 0.000004382 -0.000002171 0.000004888 -0.000005345 0.000001238 0.000000844 0.000000412 -0.000001964 0.000000706 0.000005701 -0.000004465 -0.000002183 -0.000004009 0.000002357 0.000002148 0.000001998 0.000002221 -0.000004518 0.000008820 0.000003077 0.000003093 -0.000001886 0.000002942 -0.000001382 -0.000009393 -0.000005602 -0.000006672 0.000010499 0.000011571 0.000013080 -0.000001653 0.000000157 0.000003748 -0.000001922 -0.000004154 -0.000003235 -0.000005065 0.000000255 0.000003561 -0.000007213 -0.000006323 0.000004703 -0.000004464 0.000000418 0.000001384 -0.000002807 -0.000002666 0.000005646 -0.000002161 0.000007055 0.000006030 0.000002851 0.000001750 -0.000002997 0.000000486 0.000002355 0.000000966 0.000001176 -0.000000822 -0.000000727 0.000000769 -0.000000683 -0.000000850 0.000002788 -0.000002183 -0.000004421 0.000002131 0.000000536 -0.000004367 -0.000001723 0.000001220 -0.000002043 0.000000241 -0.000003033 0.000000150 0.000001147 -0.000003705 0.000000151 0.000003279 -0.000003730 -0.000002345 0.000004819 0.000000321 -0.000001658 -0.000000132 -0.000001631 0.000001216 -0.000000086 0.000000927 0.000001042 -0.000000416 0.000003532 -0.000002920 0.000001178 -0.000000125 -0.000004642 -0.000000692 0.000001485 0.000000486 0.000001725 0.000001226 -0.000003049 -0.000000378 -0.000001931 -0.000000373 -0.000003520 0.000003566 -0.000002021 -0.000001200 -0.000000476 0.000002559 -0.000000365 -0.000000496 0.000004080 -0.000003023 -0.000000920 0.000000203 0.000001797 0.000003541 -0.000002355 -0.000002778 -0.000000534 0.000003379 0.000001399 -0.000000415 0.000001295 -0.000001326 0.000002320 -0.000005213 0.000002847 -0.000001920 0.000001786 -0.000004266 0.000001672 0.000001875 0.000000796 -0.000002654 0.000000302 360.3045999999997 AuxInfo=1/0/N:26,27,22,24,23,25,8,9,18,20,19,21,12,13,10,11,16,17,14,15,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:53SO1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s1s9;s8;s9;s2s4s12;s3s5s13;s6;s7;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000232830 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H26N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.3045999999997 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,8,9,18,20,19,21,12,13,10,11,16,17,14,15,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:53SO1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s1s9;s8;s9;s2s4s12;s3s5s13;s6;s7;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2438.inp" -scrdir="/scratch/" chk=000232830-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 000232830 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 32 16 16 14 14 14 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 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| 0.000147 0.000050 0.121393 0.023777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.026826e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2658.5221627502 330 764 330 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H26N4O2S 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 0 360.3045999999997 AuxInfo=1/0/N:26,27,22,24,23,25,8,9,18,20,19,21,12,13,10,11,16,17,14,15,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:53SO1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s1s9;s8;s9;s2s4s12;s3s5s13;s6;s7;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s5;s6;s7;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2006459 0.1310393 0.1079194 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= 23871 NPrTT= 119960 LenC2= 20567 LenP2D= 61715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.07D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1543.06477340183 -1542.78192940642 0.282843995403 -1543.42937948471 -0.647450078287 -1543.51215006923 -0.082770584516 -1543.63386241454 -0.121712345313 -1543.63901408547 -0.005151670932 -1543.63962410686 -0.000610021392 -1543.63984730288 -0.000223196018 -1543.63987678645 -0.000029483565 -1543.63996136851 -0.000084582060 -1543.63996850837 -0.000007139865 -1543.63996331259 0.000005195779 -1543.63997102126 -0.000007708667 -1543.63997129023 -0.000000268972 -1543.63997129986 -0.000000009632 -1543.63997130028 -0.000000000420 -1543.63997130035 -0.000000000062 -1543.63997130027 0.000000000080 -1543.63997130 18 1.536783129558e+03 -8.931851020021e+03 3.192905756412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 939523232 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= 760000000 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= 2.34D-14 1.00D-09 XBig12= 5.20D+02 8.99D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.52D+02 1.75D+00. 159 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 5.59D-01 5.55D-02. 159 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.39D-04 8.53D-04. 98 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 3.13D-08 1.81D-05. 8 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 3.56D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 1.86D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 745 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.230 -4.113 229.685 10.729 -0.677 253.108 543.279 -3.377 417.907 25.436 -6.193 510.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11907.800S 2017-12-19T22:44:06.000+01:00 -88.06038 -18.74516 -18.73594 -14.07120 -14.06303 -14.04875 -14.04505 -10.01277 -10.00448 -9.95220 -9.94438 -9.92220 -9.91808 -9.91421 -9.90978 -9.90894 -9.90822 -9.90640 -9.90521 -9.90105 -9.90093 -9.89898 -9.89772 -9.89745 -9.89712 -9.89335 -9.89041 -7.66108 -5.68450 -5.67979 -5.66998 -0.97071 -0.96483 -0.91462 -0.91072 -0.79554 -0.79366 -0.75542 -0.75188 -0.73763 -0.72079 -0.68756 -0.67656 -0.66762 -0.66403 -0.65489 -0.63427 -0.59700 -0.57733 -0.56470 -0.55435 -0.54867 -0.54390 -0.53911 -0.53090 -0.51299 -0.49412 -0.48968 -0.47888 -0.47208 -0.45425 -0.44475 -0.43306 -0.42826 -0.41900 -0.41023 -0.39887 -0.39481 -0.39108 -0.38727 -0.38361 -0.37764 -0.37586 -0.37307 -0.36740 -0.36589 -0.35994 -0.34882 -0.34535 -0.34240 -0.32955 -0.32797 -0.32064 -0.31808 -0.31042 -0.30858 -0.30761 -0.30522 -0.30268 -0.29466 -0.28420 -0.27926 -0.27530 -0.25384 -0.23507 -0.23345 -0.22863 -0.21809 -0.21649 -0.20585 -0.17665 -0.17642 -0.17059 -0.04145 -0.03792 -0.03307 -0.02908 -0.02108 -0.01340 0.01838 0.02388 0.04223 0.05032 0.07001 0.07218 0.08896 0.09334 0.09908 0.10339 0.10425 0.10742 0.10924 0.11371 0.11559 0.12275 0.12936 0.13081 0.13639 0.13832 0.14132 0.14219 0.14527 0.14998 0.15283 0.15593 0.16087 0.16406 0.16922 0.17022 0.17418 0.17894 0.18113 0.19234 0.19666 0.20294 0.20672 0.21064 0.21460 0.21839 0.22660 0.23344 0.23469 0.23769 0.24387 0.25472 0.26008 0.26881 0.27408 0.27517 0.28279 0.28649 0.28907 0.29760 0.30124 0.30966 0.31267 0.31832 0.32211 0.32298 0.33215 0.33481 0.33817 0.34407 0.34689 0.35105 0.35303 0.35898 0.36022 0.36501 0.36895 0.37652 0.37742 0.38303 0.38567 0.38751 0.39093 0.39772 0.40143 0.40572 0.41116 0.41544 0.41626 0.41903 0.42068 0.42319 0.43321 0.43854 0.44051 0.44324 0.44780 0.44952 0.46029 0.46550 0.47160 0.47791 0.48061 0.48969 0.49849 0.50217 0.50472 0.51731 0.52767 0.53442 0.54126 0.55560 0.56162 0.56827 0.57412 0.58796 0.59848 0.61114 0.61842 0.62368 0.62886 0.64017 0.64644 0.64912 0.66237 0.66645 0.67125 0.67957 0.68486 0.69501 0.71279 0.71778 0.72481 0.73738 0.75627 0.76943 0.77372 0.79298 0.79545 0.82014 0.82804 0.83336 0.84905 0.85488 0.85827 0.87149 0.87769 0.90398 0.91263 0.91580 0.91952 0.92400 0.94028 0.96338 0.96580 0.97346 0.98528 0.98870 0.99528 1.00393 1.01172 1.02037 1.04357 1.04625 1.05939 1.06261 1.08101 1.08568 1.10773 1.11930 1.12820 1.13909 1.15061 1.17592 1.18525 1.19244 1.21196 1.22948 1.24539 1.27253 1.28040 1.30420 1.31121 1.32400 1.33426 1.35627 1.37895 1.38616 1.41313 1.43085 1.49394 1.50266 1.53473 1.55465 1.69546 1.76180 5.16464 5.18407 5.25491 7.44848 22.28755 22.30619 22.41361 22.41703 22.53327 22.54149 22.54687 22.55702 22.56377 22.57039 22.61101 22.63182 22.64336 22.64838 22.65670 22.67385 22.67793 22.69246 22.77134 22.78782 31.43322 31.43655 31.52192 31.53398 41.55438 41.57602 191.69023 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 S O O N N N N 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 H H H H H 0.158757 -0.268312 -0.296320 -0.371911 -0.366451 -0.378094 -0.379337 -0.316308 -0.341700 -0.708624 -0.685036 -0.508594 -0.507190 0.251078 0.242379 0.430193 0.421028 -0.408060 -0.374382 -0.362602 -0.359882 -0.211397 -0.214697 -0.253701 -0.206642 -0.279740 -0.266492 0.218767 0.265357 0.226295 0.251218 0.239103 0.307291 0.282454 0.244406 0.222712 0.201422 0.200539 0.240901 0.316687 0.317387 0.318250 0.351003 0.229601 0.251463 0.290171 0.224035 0.226330 0.222210 0.239703 0.219954 0.230068 0.224710 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 S O O N N N N C C C C C C C C C C C C C C C C C C C C 0.158757 -0.268312 -0.296320 -0.055224 -0.049064 -0.059844 -0.028334 0.167815 0.135813 -0.162231 -0.158176 -0.084460 -0.065750 0.251078 0.242379 0.430193 0.421028 -0.178459 -0.122918 -0.072431 -0.135846 0.014933 0.007513 -0.013998 0.013312 -0.049673 -0.041782 0.00000 -2.90834932e-01 -1.05182879e-01 1.17786684e+00 3.19230031e+02 -4.11296133e+00 2.29685046e+02 1.07287149e+01 -6.76831425e-01 2.53108439e+02 -4.9671 -2.5025 -0.0011 -0.0006 0.0011 8.2908 11.4340 23.0259 27.0103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6943 22.6403 26.9903 37.3132 37.9123 45.1525 52.4355 56.8086 61.4913 71.4607 78.7192 88.8599 105.6925 121.3580 179.3908 187.7801 195.1725 201.8756 211.8552 215.2084 231.8727 244.6785 257.5946 267.5629 285.8456 303.5389 309.0506 386.2136 394.6650 407.2093 407.7691 409.6606 449.1256 470.8425 476.3637 505.5846 509.5652 519.6304 539.1018 586.8870 589.5808 611.6851 613.1663 637.5910 640.6626 658.3193 675.4789 692.6232 694.5298 699.5522 711.6737 745.2714 754.5774 760.2122 774.1760 822.6886 824.5971 829.5847 835.2060 866.7459 870.4834 886.1804 891.9795 907.6398 917.0056 961.8290 963.4881 978.3405 980.4123 981.6080 981.8562 984.0070 992.8258 1011.1968 1020.3059 1025.2910 1030.2189 1048.5356 1065.6667 1083.3715 1084.7937 1111.5469 1129.3944 1146.3802 1161.7875 1169.2175 1170.9321 1179.7143 1184.3952 1187.4261 1190.6738 1237.3149 1241.4023 1255.8036 1262.9169 1275.0996 1288.9469 1291.6475 1305.3677 1319.5115 1322.0541 1326.3642 1335.4032 1336.9557 1365.3749 1381.3478 1383.2284 1425.0647 1427.2832 1440.1199 1447.5275 1449.6102 1450.3504 1456.7278 1457.5620 1465.2007 1482.8388 1484.0480 1487.0842 1507.2854 1517.1360 1589.7142 1590.6062 1604.6970 1607.8724 1621.5772 1621.7631 2980.3348 2981.8862 2994.1985 3010.2927 3017.1763 3018.9381 3041.5401 3041.9842 3058.9342 3070.4344 3094.5766 3103.5025 3121.3860 3123.8055 3126.5902 3129.9206 3142.6768 3145.1014 3151.1341 3162.5970 3167.1886 3172.0072 3465.1514 3504.8456 3519.5918 3525.7573 6.0040 7.0026 5.5229 6.6727 6.1771 5.3473 4.8022 4.5399 4.6510 4.2505 4.4066 4.0089 2.9810 3.7714 3.8453 3.4743 3.6022 4.4156 3.2391 2.0895 3.8071 4.0634 3.2995 3.0352 3.5023 3.2040 3.3999 4.2504 3.7712 2.9151 2.9289 3.0262 1.8305 2.5144 3.0769 2.8228 2.8793 1.3694 1.4073 4.5058 3.4992 6.0995 5.8224 3.0641 4.2266 3.6225 3.5294 2.0419 2.0453 3.3270 2.5219 1.5677 1.6996 1.6367 1.5440 2.2149 3.0511 1.7039 1.3496 2.2635 2.1890 1.4769 1.5039 3.1826 3.4442 1.3642 1.4083 2.2224 2.0067 3.5143 2.1535 1.5135 2.6464 2.2083 2.2147 2.1624 2.1404 2.3445 2.7842 1.6730 1.6545 1.6721 2.5893 1.4784 1.5666 1.0478 1.0556 1.2696 1.1146 1.1084 1.5066 1.5289 1.7917 1.3964 1.2773 1.2241 1.2644 2.2323 2.1567 1.3984 1.4667 1.4003 1.4077 1.3986 1.3050 4.2066 4.0554 2.1544 2.0870 1.0896 1.1246 1.5370 1.1395 1.2572 2.0293 1.1004 1.1926 1.8984 2.3519 1.5700 1.5485 5.8172 6.2241 5.1651 5.8732 6.0594 6.1106 1.0598 1.0594 1.0612 1.0589 1.0635 1.0611 1.1013 1.1002 1.1015 1.1011 1.1048 1.1050 1.0854 1.0842 1.0884 1.0876 1.0939 1.0920 1.0959 1.0964 1.1013 1.0973 1.0776 1.0767 1.0787 1.0786 0.0004 0.0021 0.0024 0.0055 0.0052 0.0064 0.0078 0.0086 0.0104 0.0128 0.0161 0.0187 0.0196 0.0327 0.0729 0.0722 0.0808 0.1060 0.0857 0.0570 0.1206 0.1433 0.1290 0.1280 0.1686 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2.0345 3.3961 9.5148 9.6816 20.6070 1.4237 7.5373 2.1614 1.0316 3.2391 3.4190 1.1848 16.1354 46.2011 5.7271 19.8080 35.6065 58.6835 44.3574 24.1528 18.7268 28.7653 87.5683 80.5074 20.4119 22.5827 2.0742 4.2716 37.9518 18.0159 4.3272 3.9231 24.4035 47.6667 2.4203 9.2967 4.4266 74.1546 114.0624 10.8712 2.8626 12.5986 4.2771 2.6573 3.9645 8.3848 17.0113 7.4114 14.9403 10.6679 0.0132 0.8648 5.0610 2.7804 2.1055 0.2413 0.5685 2.0915 1.6410 3.9014 5.1185 20.5323 15.2055 1.6965 10.7257 3.6977 35.6037 40.4871 8.6453 11.9219 0.8555 1.3406 7.3551 9.2788 9.1989 11.9599 39.6402 21.4600 44.5311 14.9964 2.1321 18.0488 22.1975 2.8551 9.0799 11.2992 9.8971 4.8519 3.0351 0.5005 14.5357 64.2930 15.7321 74.0328 1.1603 19.5812 41.8552 18.1796 34.2387 68.0088 39.7018 25.6237 88.1263 82.1848 35.5469 25.8240 20.3353 151.3768 89.2358 184.3504 51.0260 70.1550 31.2424 24.1214 27.7127 13.1517 36.9419 14.5275 10.0620 36.2171 6.5009 2.7247 32.8903 9.9061 7.8515 4.5705 4.1742 7.6034 25.6332 11.4892 30.1146 20.2934 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