Gaussian 09 GINC-KIMIK2123 CBGUSER 000071202 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2917999999998 0 1 AuxInfo=1/0/N:10,11,23,24,17,18,19,20,12,13,14,15,22,21,6,7,8,9,16,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:48SO1NNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s5;s6;s7;s8;s9;s1s2s3;s12;s13;s14s17;s15s18;s1;s4s21;s4;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19274.inp" -scrdir="/scratch/" chk=000071202.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071202 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 32 16 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 31.9720718 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 21 21 21 22 22 23 23 23 24 24 24 16 21 16 8 9 16 22 23 24 6 7 10 11 8 12 9 13 14 15 25 26 27 28 29 30 17 31 18 32 19 33 20 34 19 35 20 36 37 38 22 39 40 41 42 43 44 45 46 47 48 1.7763 1.8058 1.2271 1.4327 1.4317 1.399 1.4598 1.4634 1.4633 1.5301 1.5302 1.5486 1.5519 1.4044 1.4158 1.4047 1.416 1.4139 1.414 1.0974 1.0957 1.0957 1.0953 1.0974 1.0953 1.3922 1.0876 1.3923 1.0875 1.3945 1.0876 1.3946 1.0872 1.3829 1.0854 1.3829 1.0855 1.0858 1.0858 1.5236 1.093 1.0957 1.0977 1.0987 1.0961 1.0971 1.0943 1.0961 1.0958 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 9 22 22 23 6 6 6 7 7 10 5 5 8 5 5 9 3 3 6 3 3 7 5 5 5 25 25 26 5 5 5 28 28 29 6 6 17 7 7 18 8 8 19 9 9 20 1 1 2 12 12 19 13 13 20 14 14 17 15 15 18 1 1 1 22 22 39 4 4 4 21 21 41 4 4 4 43 43 44 4 4 4 46 46 47 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 9 16 16 23 24 24 7 10 11 10 11 11 8 12 12 9 13 13 6 14 14 7 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 2 3 3 19 35 35 20 36 36 17 37 37 18 38 38 22 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 100.3071 119.2909 120.6938 119.9246 110.5525 110.5541 110.3536 112.8683 108.5199 108.555 108.5449 108.5281 109.8003 121.9255 119.511 118.5631 121.935 119.4982 118.5568 121.8389 119.694 118.4599 121.8497 119.6298 118.5017 111.0805 112.2466 112.2421 107.3127 107.3184 106.3266 112.4969 110.9978 112.5123 107.3388 105.8122 107.3363 121.9974 120.5807 117.4215 121.9995 120.593 117.406 121.906 121.2548 116.8368 121.8848 121.5934 116.518 122.4289 112.3375 125.1213 119.385 120.2227 120.3902 119.3987 120.2175 120.383 119.6385 120.0775 120.2834 119.6554 120.0769 120.2677 110.3459 105.6442 109.2895 112.1854 110.5057 108.723 109.8493 109.1363 110.7988 109.1452 110.4215 107.4341 112.6083 110.2798 111.988 107.4571 109.4867 104.6252 112.19 110.5837 110.6105 108.3604 108.3812 106.5125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 9 9 16 16 8 8 16 16 8 8 9 9 23 23 23 24 24 24 22 22 22 24 24 24 22 22 22 23 23 23 7 7 10 10 11 11 6 6 10 10 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 3 3 6 6 3 3 7 7 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 12 12 35 35 13 13 36 36 1 1 1 39 39 39 40 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 21 21 21 8 8 8 8 9 9 9 9 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 2 3 22 39 40 6 14 6 14 7 15 7 15 1 2 1 2 21 41 42 21 41 42 43 44 45 43 44 45 46 47 48 46 47 48 8 12 8 12 8 12 9 13 9 13 9 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 14 3 14 17 31 17 31 3 15 3 15 18 32 18 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 14 37 14 37 15 38 15 38 4 41 42 4 41 42 4 41 42 3.6727 -179.9983 178.4413 -60.0877 56.7316 5.7542 -173.2595 -177.7127 3.2737 -4.8792 176.7198 178.5605 0.1595 93.7889 -89.9995 -89.6999 86.5117 -58.4863 -178.1122 63.7859 179.0141 59.3882 -58.7137 -50.2499 -170.2708 73.6572 72.3667 -47.6541 -163.7261 62.2644 -58.8381 -176.5876 -60.3514 178.5461 60.7966 -2.5359 177.2071 117.8163 -62.4408 -122.891 56.852 3.3851 -177.7754 -116.9527 61.8868 123.7557 -57.4049 -61.5237 58.6257 178.3227 61.4778 -178.3729 -58.6759 179.9681 -59.8825 59.8145 -58.7935 61.5027 -178.1937 178.1938 -61.51 58.7936 59.6931 179.9893 -59.7072 -1.9115 177.1139 178.3432 -2.6314 -178.2423 1.5163 1.5093 -178.7321 0.1844 178.6028 -178.6657 -0.2472 -179.1253 0.418 -0.2465 179.2967 -178.8363 0.578 2.1168 -178.4689 179.0588 -1.6789 0.6043 179.8666 0.2828 179.7538 -179.4831 -0.0122 0.3999 -179.925 -179.1572 0.5179 -0.3318 179.4093 -179.7707 -0.0296 -0.4593 179.6459 -179.7571 0.3482 -0.8752 179.3843 179.6548 -0.0858 -0.0463 179.8482 -179.7209 0.1736 -179.9854 -60.3649 57.5186 62.51 -177.8696 -59.986 -58.9984 60.6221 178.5056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16113 LenP2D= 49316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.78D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00234 0.00289 0.00457 0.00521 0.00728 0.00803 0.00835 0.00910 0.01229 0.01379 0.01524 0.01597 0.01652 0.01817 0.01986 0.02023 0.02037 0.02040 0.02052 0.02070 0.02207 0.02215 0.02223 0.02232 0.02249 0.02258 0.02334 0.02433 0.03080 0.04767 0.05151 0.05281 0.05390 0.05411 0.05495 0.05587 0.05688 0.05761 0.05856 0.06255 0.07008 0.07088 0.07343 0.07530 0.08286 0.09053 0.11305 0.12632 0.13159 0.14008 0.14687 0.15381 0.15701 0.15850 0.15854 0.15946 0.15955 0.15996 0.15999 0.16001 0.16007 0.16018 0.16028 0.16046 0.16083 0.16109 0.16153 0.16235 0.16352 0.16524 0.17552 0.17846 0.18453 0.19655 0.20131 0.21503 0.22003 0.22055 0.22448 0.22715 0.22887 0.23161 0.24178 0.25010 0.25371 0.26165 0.27175 0.27522 0.27961 0.29626 0.30686 0.31357 0.33833 0.33877 0.33947 0.33977 0.34050 0.34069 0.34095 0.34133 0.34161 0.34168 0.34192 0.34251 0.34322 0.34380 0.34443 0.34607 0.34828 0.35108 0.35227 0.35234 0.35295 0.35306 0.35340 0.35350 0.35615 0.35680 0.36649 0.36724 0.37509 0.38802 0.40112 0.40701 0.41299 0.41867 0.43184 0.43784 0.45468 0.45539 0.46043 0.47077 0.47633 0.47888 0.49950 0.58643 0.77111 RFO step: Lambda=-2.72458272D-08. 1 2 3 0.00457230 0.00001699 0.00000000 0.00001013 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.56328 3.57844 2.37519 2.73520 2.74695 2.64929 2.79896 2.79364 2.78840 2.91389 2.91958 2.96634 2.92065 2.68684 2.67127 2.68968 2.67196 2.67020 2.66788 2.08383 2.08835 2.08819 2.08652 2.08785 2.08624 2.67041 2.06642 2.67039 2.06718 2.66518 2.06690 2.66693 2.06228 2.66963 2.06997 2.66892 2.07014 2.06936 2.06976 2.91171 2.08103 2.08166 2.08909 2.11008 2.11489 2.08815 2.08370 2.11631 2.08723 2.08906 1.68639 2.00816 2.16730 2.09944 1.97203 1.98562 1.95724 1.86494 1.89561 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-0.00002 0.00004 0.00006 0.00000 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00441 -0.00411 -0.00407 -0.00436 -0.00405 -0.00401 -0.00408 -0.00378 -0.00374 3.56330 3.57854 2.37523 2.73521 2.74697 2.64928 2.79886 2.79362 2.78828 2.91390 2.91957 2.96634 2.92065 2.68684 2.67127 2.68965 2.67196 2.67019 2.66787 2.08383 2.08835 2.08819 2.08651 2.08785 2.08624 2.67041 2.06642 2.67039 2.06718 2.66518 2.06690 2.66693 2.06229 2.66963 2.06997 2.66893 2.07014 2.06936 2.06976 2.91182 2.08103 2.08165 2.08908 2.11001 2.11491 2.08816 2.08371 2.11631 2.08723 2.08908 1.68619 2.00813 2.16738 2.09936 1.97188 1.98628 1.95752 1.86492 1.89562 1.96027 1.89596 1.95975 1.88567 2.05637 2.16697 2.05985 2.06470 2.16076 2.05733 2.05270 2.10926 2.11702 2.03935 2.12121 2.12208 1.95334 1.91730 1.91843 1.88547 1.89024 1.89789 1.93050 1.95558 1.92867 1.89367 1.85929 1.89303 2.11439 2.08920 2.07960 2.11443 2.09056 2.07819 2.08848 2.09308 2.10161 2.08368 2.09108 2.10839 2.10939 2.00842 2.16380 2.09396 2.09237 2.09673 2.09370 2.09174 2.09775 2.09156 2.08922 2.10218 2.09491 2.08743 2.10078 1.95331 1.85295 1.84413 1.94575 1.94653 1.91627 1.92131 1.89872 1.95995 1.90404 1.90722 1.87128 1.96747 1.91470 1.92551 1.88961 1.87603 1.88835 1.98258 1.91865 1.91066 1.88712 1.87949 1.88242 -0.08361 2.99999 -1.48612 0.64050 2.67521 0.67209 -2.37232 -2.33115 0.90763 -0.66306 2.44362 2.34602 -0.83048 0.16349 -3.03814 -2.83291 0.24864 -1.42946 2.76823 0.69972 2.59510 0.50961 -1.55890 -1.22047 2.95559 0.87692 1.05277 -1.05435 -3.13303 1.15308 -0.96391 -3.02869 -1.11275 3.05344 0.98867 -0.73440 2.40844 1.30790 -1.83245 -2.89073 0.25211 0.74236 -2.43017 -1.29971 1.81095 2.89901 -0.27352 -0.98894 1.10543 -3.09009 1.03339 3.12776 -1.06776 -3.11958 -1.02520 1.06246 -1.06017 1.05516 -3.11479 3.12065 -1.04720 1.06604 1.03018 -3.13767 -1.02443 0.06781 3.11176 -3.07495 -0.03099 3.13284 -0.01043 -0.00751 3.13240 -0.07991 3.09661 3.09076 -0.01591 -3.08984 0.04714 0.02095 -3.12526 3.09279 -0.04344 0.05199 -3.08425 -3.10726 0.04312 -0.00223 -3.13503 0.02478 -3.13330 -3.11514 0.00996 -0.00795 3.13544 3.13822 -0.00157 -0.03397 3.13005 3.10224 -0.01693 0.01576 -3.13808 -3.13470 -0.00536 -0.00373 3.11527 -3.12879 -0.00980 -0.01084 -3.14008 3.12895 -0.00030 3.06005 -1.14088 0.89990 0.98761 3.06986 -1.17255 -1.16135 0.92091 2.96168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.029500 0.004574 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.747374e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 21 21 21 22 22 23 23 23 24 24 24 16 21 16 8 9 16 22 23 24 6 7 10 11 8 12 9 13 14 15 25 26 27 28 29 30 17 31 18 32 19 33 20 34 19 35 20 36 37 38 22 39 40 41 42 43 44 45 46 47 48 1.8856 1.8936 1.2569 1.4474 1.4536 1.4019 1.4811 1.4783 1.4756 1.542 1.545 1.5697 1.5455 1.4218 1.4136 1.4233 1.4139 1.413 1.4118 1.1027 1.1051 1.105 1.1041 1.1048 1.104 1.4131 1.0935 1.4131 1.0939 1.4104 1.0938 1.4113 1.0913 1.4127 1.0954 1.4123 1.0955 1.0951 1.0953 1.5408 1.1012 1.1016 1.1055 1.1166 1.1192 1.105 1.1026 1.1199 1.1045 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 8 8 9 22 22 23 6 6 6 7 7 10 5 5 8 5 5 9 3 3 6 3 3 7 5 5 5 25 25 26 5 5 5 28 28 29 6 6 17 7 7 18 8 8 19 9 9 20 1 1 2 12 12 19 13 13 20 14 14 17 15 15 18 1 1 1 22 22 39 4 4 4 21 21 41 4 4 4 43 43 44 4 4 4 46 46 47 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 9 16 16 23 24 24 7 10 11 10 11 11 8 12 12 9 13 13 6 14 14 7 15 15 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 2 3 3 19 35 35 20 36 36 17 37 37 18 38 38 22 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 96.6228 115.0592 124.1771 120.2889 112.9892 113.7675 112.1414 106.853 108.6107 112.3142 108.6302 112.2859 108.0415 117.8198 124.1593 118.0209 118.3 123.8015 117.8758 117.6133 120.8492 121.2964 116.8449 121.538 121.586 111.9179 109.8535 109.9174 108.029 108.3031 108.7411 110.6097 112.0463 110.5043 108.4992 106.5299 108.4626 121.1453 119.7021 119.1526 121.1486 119.7804 119.0705 119.6614 119.9242 120.4137 119.3861 119.8093 120.8027 120.8595 115.0675 123.9823 119.9754 119.8841 120.1338 119.9599 119.8476 120.1925 119.8376 119.7039 120.4459 120.0298 119.6007 120.3658 111.9064 106.1644 105.6566 111.5015 111.5175 109.8024 110.1106 108.7676 112.3016 109.0799 109.2695 107.2238 112.7318 109.6929 110.334 108.2679 107.4974 108.1807 113.59 109.9277 109.4746 108.123 107.691 107.8564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 16 16 16 9 9 16 16 8 8 16 16 8 8 9 9 23 23 23 24 24 24 22 22 22 24 24 24 22 22 22 23 23 23 7 7 10 10 11 11 6 6 10 10 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 3 3 6 6 3 3 7 7 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 12 12 35 35 13 13 36 36 1 1 1 39 39 39 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 16 16 21 21 21 8 8 8 8 9 9 9 9 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 2 3 22 39 40 6 14 6 14 7 15 7 15 1 2 1 2 21 41 42 21 41 42 43 44 45 43 44 45 46 47 48 46 47 48 8 12 8 12 8 12 9 13 9 13 9 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 14 3 14 17 31 17 31 3 15 3 15 18 32 18 32 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 14 37 14 37 15 38 15 38 4 41 42 4 41 42 4 41 -4.7623 171.908 -85.1211 36.7405 153.3271 38.5034 -135.9265 -133.582 51.9882 -37.9854 140.0168 134.4337 -47.5641 9.4265 -174.0206 -162.2678 14.2851 -81.7298 158.7929 40.2781 148.911 29.4338 -89.0811 -69.7505 169.5241 50.4422 60.4361 -60.2894 -179.3713 66.0298 -55.2593 -173.5636 -63.7556 174.9553 56.651 -42.0769 137.9941 74.938 -104.991 -165.6258 14.4452 42.5333 -139.2414 -74.4687 103.7566 166.0998 -15.6749 -56.6628 63.3357 -177.0499 59.2088 179.2073 -61.1783 -178.7383 -58.7399 60.8745 -60.7404 60.4593 -178.4615 178.8026 -59.9977 61.0815 59.0276 -179.7727 -58.6935 3.8875 178.291 -176.1791 -1.7756 179.4984 -0.5971 -0.4304 179.4741 -4.5803 177.4185 177.088 -0.9132 -177.0307 2.7046 1.2016 -179.0631 177.2016 -2.4923 2.9784 -176.7154 -178.0344 2.4696 -0.1269 -179.6229 1.4197 -179.5246 -178.4853 0.5703 -0.4559 179.6467 179.807 -0.0904 -1.9464 179.3391 177.7459 -0.9686 0.9038 -179.7989 -179.6053 -0.308 -0.2135 178.4914 -179.2668 -0.5619 -0.6218 -179.9137 179.2752 -0.0167 175.5806 -65.1323 51.7933 56.8352 176.1222 -66.9522 -66.3065 52.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2917999999998 AuxInfo=1/0/N:10,11,23,24,17,18,19,20,12,13,14,15,22,21,6,7,8,9,16,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:48SO1NNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s5;s6;s7;s8;s9;s1s2s3;s12;s13;s14s17;s15s18;s1;s4s21;s4;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.645529 0.000000 2.646025 2.332048 0.000000 4.050815 5.128671 6.479331 0.000000 5.286703 5.185235 2.970767 9.309208 0.000000 4.703381 4.546272 2.479475 8.611211 1.530116 0.000000 4.670261 4.516911 2.479001 8.591866 1.530239 2.550043 0.000000 3.514984 3.251114 1.432666 7.293612 2.566405 1.404423 2.876315 0.000000 3.463051 3.216151 1.431723 7.265381 2.566852 2.877154 1.404677 2.471723 0.000000 5.848332 6.341121 4.015685 9.886234 1.548598 2.498940 2.499431 3.585252 3.579487 0.000000 6.637201 6.056747 4.112360 10.585286 1.551906 2.502186 2.501862 3.625507 3.631609 2.536682 0.000000 5.739533 5.606171 3.755379 9.494775 2.545622 1.415850 3.865439 2.424560 4.292095 3.065217 3.017652 0.000000 5.682015 5.561040 3.754882 9.456996 2.545680 3.865646 1.415984 4.291436 2.424816 3.060644 3.021919 5.073496 0.000000 3.737210 3.391291 2.461399 7.021932 3.846153 2.421578 4.288031 1.413891 3.760674 4.742802 4.738510 2.755749 5.702172 0.000000 3.604098 3.344603 2.459910 6.937133 3.847439 4.291059 2.422450 3.762623 1.414040 4.714353 4.767648 5.705613 2.756324 4.916442 0.000000 1.776294 1.227123 1.399023 5.188821 4.369577 3.752046 3.745447 2.460897 2.450620 5.350480 5.470041 4.884044 4.874051 2.848150 2.828783 0.000000 5.868499 5.690844 4.257594 9.275418 3.842193 2.455986 5.004346 2.825721 5.139872 4.365492 4.309865 1.392217 6.306083 2.400969 6.515135 5.089106 0.000000 5.770790 5.633169 4.256596 9.205242 3.842500 5.005489 2.456169 5.139872 2.825742 4.346383 4.328548 6.307325 1.392263 6.512166 2.401170 5.074206 7.457776 0.000000 4.993881 4.728451 3.752290 8.097805 4.349866 2.821024 5.172749 2.455209 4.925098 5.063771 5.023643 2.395865 6.568707 1.394540 6.182573 4.241491 1.382924 7.544253 0.000000 4.858804 4.671073 3.750893 7.999797 4.350674 5.175210 2.821450 4.926312 2.455136 5.032757 5.054520 6.571641 2.396021 6.181289 1.394596 4.222778 7.546370 1.382863 7.377682 0.000000 1.805823 2.856576 4.043773 2.441887 6.916408 6.243843 6.218559 4.922149 4.885825 7.609826 8.154525 7.215730 7.170059 4.823228 4.727010 2.750286 7.139465 7.061521 6.044391 5.938863 0.000000 2.737817 4.376355 5.310115 1.459792 8.023321 7.369361 7.346872 6.113899 6.079597 8.504954 9.366382 8.275415 8.231796 5.964279 5.859639 4.138451 8.152275 8.070370 7.070087 6.953143 1.523616 0.000000 4.512558 5.094662 6.696223 1.463378 9.574420 9.025304 8.670215 7.704712 7.294652 10.269155 10.759939 10.040812 9.395877 7.592377 6.720492 5.365955 9.941819 8.958128 8.786040 7.655326 2.843048 2.402578 0.000000 5.138770 6.537426 7.701716 1.463335 10.420804 9.738117 9.726417 8.470502 8.449602 10.848555 11.768432 10.575391 10.549974 8.183474 8.106396 6.482631 10.332015 10.275876 9.181210 9.094323 3.749979 2.402565 2.402591 0.000000 5.204905 6.135037 3.827986 9.175872 2.196554 2.763767 2.763944 3.526677 3.516127 1.097372 3.502376 3.417782 3.410147 4.618422 4.567623 5.026935 4.531642 4.499604 5.040383 4.986506 7.004934 7.756636 9.636209 10.047393 0.000000 6.561858 7.041348 4.741719 10.568753 2.209875 2.757030 3.475308 4.014030 4.517235 1.095712 2.805392 2.775999 4.071538 4.954789 5.734978 6.067988 4.027988 5.397447 4.969006 6.107570 8.314542 9.186046 11.048232 11.507670 1.766479 0.000000 6.546217 7.028926 4.742047 10.558652 2.209846 3.474891 2.757941 4.522126 4.009035 1.095747 2.804797 4.074828 2.770999 5.759175 4.926077 6.065773 5.413143 4.006260 6.133897 4.935585 8.302193 9.174360 10.851619 11.501602 1.766573 1.753928 0.000000 7.302925 6.780529 4.830853 11.253173 2.215626 2.765590 3.478883 4.056436 4.562768 2.808361 1.095330 2.727704 4.041195 4.956095 5.782262 6.181553 3.971444 5.382119 4.932526 6.126706 8.837971 10.021622 11.526170 12.414005 3.822870 2.632733 3.160933 0.000000 6.631840 5.616321 3.997318 10.427461 2.198469 2.765966 2.765580 3.593466 3.604103 3.501109 1.097413 3.342131 3.349307 4.607703 4.659414 5.240276 4.436955 4.469009 4.968150 5.022594 7.986234 9.304393 10.513558 11.689381 4.359212 3.818355 3.817981 1.766500 0.000000 7.288302 6.767088 4.830706 11.242975 2.215811 3.479200 2.765363 4.557683 4.061876 2.808701 1.095323 4.038040 2.732425 5.757117 4.983833 6.178811 5.366584 3.991628 6.100158 4.963794 8.825706 10.010238 11.337805 12.407643 3.822939 3.162125 2.632437 1.747370 1.766466 0.000000 6.693357 6.606637 4.651866 10.518135 2.751598 2.180467 4.248110 3.417721 4.956629 2.933960 2.864680 1.087627 5.256261 3.842907 6.356815 5.867291 2.125062 6.587466 3.365136 7.056377 8.233862 9.264892 11.058929 11.572016 3.501202 2.318903 3.810208 2.233151 3.399944 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1.104137 2.804655 4.040818 5.234805 5.973869 6.010755 4.164768 5.452908 5.209369 6.277542 8.062800 8.025531 9.765843 9.981996 3.769646 2.509880 3.101813 0.000000 6.883316 6.763646 4.666286 9.951886 2.211623 2.850218 2.848012 4.109533 4.115500 3.509719 1.104843 2.997839 2.997492 5.128319 5.155106 5.980526 4.297517 4.308157 5.209474 5.231352 8.452381 8.610982 10.099244 10.721235 4.392242 3.773981 3.786761 1.792742 0.000000 6.935416 6.606341 4.899866 9.346192 2.191534 3.520232 2.832721 4.703047 4.225634 2.746208 1.103989 4.042762 2.798245 5.960401 5.231761 5.994985 5.453149 4.153114 6.272735 5.196958 8.253921 8.093833 9.454400 9.940129 3.776279 3.068458 2.525956 1.769614 1.792209 0.000000 5.988606 6.890009 4.623688 9.583805 2.840008 2.173879 4.101383 3.426921 4.872472 3.751177 2.581796 1.093502 4.960887 3.913694 6.181428 5.782947 2.167522 6.251685 3.431793 6.774634 7.787415 8.121346 10.069782 10.323876 4.391313 3.462818 4.562531 2.156426 2.561083 3.644945 0.000000 7.164899 6.068292 4.622432 9.429083 2.837012 4.099494 2.175386 4.859630 3.428111 3.743941 2.575764 4.954201 1.093907 6.143390 3.918114 5.744550 6.232012 2.166952 6.741101 3.431218 8.328180 8.313229 9.222848 10.219326 4.411003 4.536627 3.449175 3.638623 2.552102 2.150043 4.874617 0.000000 2.828949 4.006274 2.717271 6.874098 4.713753 3.456757 4.796503 2.175966 3.961112 5.220596 5.982462 3.913668 6.067424 1.093754 4.710683 2.959557 3.437142 6.590687 2.178810 6.011419 4.457236 5.632974 7.258999 8.083336 4.691358 5.540537 6.199971 6.264120 6.093736 6.865439 5.006692 6.847112 0.000000 4.693768 2.423667 2.730685 6.572752 4.720246 4.840298 3.457127 4.001058 2.171612 5.182875 5.995908 6.118842 3.915567 4.737027 1.091313 2.860183 6.642251 3.439764 6.049912 2.181753 5.220943 5.796888 6.021308 7.851580 4.661438 6.185384 5.447535 6.879643 6.129785 6.256000 6.898596 5.009381 4.547210 0.000000 6.000599 7.516356 5.353680 10.032239 4.786604 3.449602 5.801061 3.908166 6.066932 5.587845 4.982820 2.176983 6.848670 3.436648 7.276830 6.290256 1.095383 7.945504 2.179294 8.135287 7.884488 8.575507 10.675025 10.875134 5.844262 5.263852 6.591124 4.624656 4.830040 6.076804 2.491601 7.000614 4.345093 7.704823 0.000000 7.990202 6.099776 5.358540 9.737317 4.784792 5.815611 3.449797 6.069820 3.906362 5.562928 4.980789 6.861027 2.176654 7.247276 3.439397 6.224605 7.943885 1.095473 8.113042 2.179658 8.812432 8.877812 9.163679 10.662481 5.853491 6.556709 5.204445 6.073187 4.839013 4.609606 7.019591 2.489840 7.649549 4.348576 8.808698 0.000000 4.697211 6.386554 4.656372 8.852804 5.485313 3.945255 6.068734 3.432537 5.729410 6.159611 6.287056 3.442159 7.288036 2.172284 6.706047 5.218126 2.182363 8.087196 1.095060 7.833148 6.462014 7.513746 9.467134 9.884624 5.968152 6.098970 7.239617 6.231326 6.223972 7.349941 4.338283 7.791660 2.506738 6.775304 2.517527 9.073507 0.000000 7.015934 4.656547 4.668348 8.477833 5.487665 6.104004 3.945107 5.755776 3.429191 6.120357 6.293713 7.328152 3.441494 6.706635 2.172180 5.131869 8.120569 2.181343 7.846134 1.095270 7.521958 7.811813 7.709465 9.602420 5.954950 7.208016 6.003990 7.355859 6.253211 6.215603 7.835676 4.337202 6.744677 2.511185 9.111011 2.516933 8.666021 0.000000 2.441238 2.350802 4.095276 2.728696 6.531407 6.183805 6.230371 4.995667 5.052692 6.044560 8.068167 7.252490 7.326681 5.132913 5.207914 2.701298 7.341269 7.442242 6.384339 6.486041 1.101233 2.197876 2.899189 4.173591 4.965690 6.563184 6.564072 8.458132 8.633821 8.479868 8.201453 8.270983 4.534236 4.586280 8.334057 8.446859 6.787428 6.899275 0.000000 2.434167 3.873608 4.997598 2.803895 7.163716 6.600953 7.223571 5.480844 6.207450 6.535865 8.642275 7.424063 8.467251 5.344832 6.651937 3.739545 7.308167 8.806708 6.335042 7.986823 1.101567 2.198330 3.720277 3.921594 5.476491 6.771410 7.188418 8.815936 9.268191 9.154757 8.361975 9.318467 4.774628 6.145010 8.173138 9.853220 6.572120 8.516276 1.802247 0.000000 3.072407 4.251233 5.181026 2.114126 6.523424 6.377488 6.812313 5.683906 6.160874 5.422282 7.850885 7.264411 7.979820 6.038483 6.816892 4.107763 7.520718 8.501422 6.958364 7.975119 2.170220 1.105500 3.381140 2.523757 4.411231 5.513222 5.852983 7.906714 8.702902 8.156779 7.981393 8.653504 5.892954 6.628829 8.382072 9.484903 7.470927 8.630574 3.097443 2.484179 0.000000 2.957938 2.880876 4.164183 2.166982 5.610828 5.741541 5.571944 5.042289 4.850388 4.588090 6.998435 6.883448 6.596790 5.702315 5.322644 3.072780 7.365106 6.954710 6.842372 6.380756 2.180932 1.116604 2.633569 3.015617 3.523765 5.016151 4.847585 7.279226 7.817807 7.179983 7.597623 7.339936 5.586226 5.161024 8.349994 7.897392 7.517990 6.979427 2.581641 3.104788 1.788843 0.000000 5.194608 4.020473 6.032399 2.171773 7.607050 7.960541 7.174854 7.206098 6.338051 6.649302 8.948907 9.224618 7.868245 7.893944 6.268164 4.873837 9.762199 7.814087 9.160182 7.047857 3.809921 2.854261 1.119153 2.761704 5.676683 7.245665 6.597212 9.392761 9.729638 8.925102 9.928607 8.666886 7.608890 5.897260 10.791028 8.576559 9.806407 7.297393 3.580817 4.531547 3.700197 2.591570 0.000000 5.788518 4.936714 7.109128 2.123071 9.032350 9.165915 8.604253 8.228506 7.604516 8.144678 10.451801 10.365732 9.379310 8.664941 7.455310 5.792239 10.706237 9.263098 9.921299 8.338324 4.031732 3.410600 1.105001 2.708076 7.103760 8.681847 8.226104 10.867743 11.189516 10.530909 11.165365 10.246013 8.185023 6.876102 11.711737 10.053920 10.408774 8.488826 3.698300 4.374374 4.216700 3.706995 1.802450 0.000000 4.386082 3.200722 5.443958 2.129355 7.579327 7.632781 7.059610 6.617373 5.955348 6.889964 9.052566 8.860579 7.881895 7.053869 5.784757 4.123595 9.186038 7.758906 8.366395 6.768337 2.838025 2.661942 1.102645 3.407044 5.834706 7.526167 7.078807 9.538874 9.702226 9.215096 9.707292 8.812031 6.556157 5.158229 10.221201 8.613583 8.879583 6.966898 2.212280 3.470864 3.727960 2.765602 1.791754 1.788068 0.000000 5.640084 5.671453 7.143668 2.180383 8.236704 8.522263 8.287635 7.961687 7.711236 6.941941 9.449725 9.572918 9.149717 8.571242 8.060916 6.049415 10.064214 9.448329 9.602850 8.933164 4.319195 2.848540 2.800059 1.119905 6.029933 7.158622 6.933776 9.601337 10.390816 9.448027 10.170103 9.773488 8.428259 7.867633 10.967146 10.258417 10.206741 9.398893 4.736221 4.695599 2.849287 2.991412 2.644396 3.168409 3.805459 0.000000 5.266024 6.043996 7.370169 2.123248 8.676144 8.654066 8.893301 7.976753 8.230378 7.448636 9.946888 9.542330 9.944795 8.309116 8.707154 6.200912 9.796532 10.347280 9.218403 9.768726 3.871124 2.703484 3.404427 1.104512 6.483198 7.508737 7.685205 9.983587 10.855331 10.127366 10.213512 10.603280 8.075173 8.426616 10.621202 11.257610 9.659774 10.294064 4.526678 3.824868 2.308115 3.418065 3.790433 3.689632 4.236371 1.801017 0.000000 6.202349 6.279622 8.034836 2.118258 9.549746 9.653401 9.501336 8.885659 8.720050 8.380148 10.869771 10.690433 10.410238 9.286787 8.924688 6.769416 11.006514 10.586254 10.350347 9.879450 4.516509 3.419095 2.675506 1.105483 7.381947 8.629486 8.481163 11.054452 11.748127 10.955027 11.397971 11.138030 8.945596 8.526798 11.908830 11.422609 10.813158 10.231132 4.782094 4.575718 3.568278 3.978016 3.071665 2.458676 3.686689 1.796863 1.786294 0.000000 0.3084342 0.1468838 0.1206637 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= 281 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16621 LenP2D= 50909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.07D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 48 MxSgA2= 48. 1 Closed 1 0 1 -1357.37583851994 -1357.16959462559 0.206243894347 -1357.71757614165 -0.547981516060 -1357.78847715743 -0.070901015780 -1357.89724600527 -0.108768847841 -1357.91007268521 -0.012826679935 -1357.91300668847 -0.002934003257 -1357.91327168469 -0.000264996223 -1357.91329084912 -0.000019164432 -1357.91355313729 -0.000262288168 -1357.91355172205 0.000001415242 -1357.91355438504 -0.000002662991 -1357.91355451826 -0.000000133223 -1357.91355467252 -0.000000154258 -1357.91355468263 -0.000000010107 -1357.91355468310 -0.000000000474 -1357.91355468311 -0.000000000004 -1357.91355468310 0.000000000008 -1357.91355468 18 1.353195077848e+03 -7.546133291272e+03 2.650863943161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 4160749568 MDV= 3194376985 LenX= 3194376985 LenY= 3194288928 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.79892677e-01 -3.12875816e-01 7.98350177e-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 16 8 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 -0.015043427 0.004204069 0.038178284 0.011577101 0.002335985 -0.037479135 -0.044061360 -0.000122336 0.010354891 0.005280137 0.003887141 -0.005884863 -0.008108119 -0.000401780 0.001577952 -0.009636443 -0.005439391 0.003155712 -0.010309813 0.003958666 0.003358644 0.013160997 0.004179110 -0.005940244 0.014726205 -0.003485058 -0.001737108 -0.001489978 -0.000412062 0.006392516 -0.004159811 -0.000021785 -0.003482284 -0.001454523 -0.008278848 0.000559195 -0.002176659 0.008124057 0.000467314 0.013067552 0.000024675 -0.002077979 0.011506736 0.000220702 -0.004615607 0.004339325 -0.003940025 0.008562364 -0.015751139 0.008582082 0.004757219 -0.015035710 -0.010391491 0.004536534 0.014452000 0.002644743 -0.004255602 0.014477724 -0.000705542 -0.003948285 0.013736405 -0.000429053 -0.010931069 -0.006120824 0.008932325 -0.003323137 0.010414435 0.002904408 -0.013777171 0.004425847 0.010152363 -0.000929278 0.004650194 0.000255513 0.002062410 -0.002992910 0.006197123 -0.000886066 -0.002339057 -0.006438418 -0.000763991 -0.001653822 0.006507430 0.002451491 0.002466764 0.000126391 -0.004246354 -0.000836346 -0.006631499 0.002419997 -0.005082885 -0.003998806 0.001487259 -0.005545202 0.003456322 0.001297509 0.005466271 -0.003813821 -0.002183681 0.004950300 0.004603553 -0.001904003 -0.003968296 0.005295596 0.001120251 -0.003435397 -0.005652524 0.000932426 0.004072841 0.004750892 -0.001944028 0.004740768 -0.004312708 -0.001443031 0.002795760 -0.002341316 -0.004759028 0.001000748 0.002737475 -0.003172330 0.000236445 0.004543961 0.003633709 -0.003074753 -0.012093785 0.008962070 -0.003347528 -0.013335401 0.005625779 0.005860414 0.001241916 0.000919745 -0.005563484 -0.000198148 -0.002836329 0.002063080 -0.011182107 0.009694438 -0.002517575 0.004429471 0.003830758 0.004237014 -0.000670068 -0.003817862 0.044061360 0.008485503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1357.94820141570 -1357.94901916694 -0.000817751237 -1357.94901478049 0.000004386453 -1357.94902317874 -0.000008398248 -1357.94901706009 0.000006118649 -1357.94901633178 0.000000728309 -1357.94901760972 -0.000001277938 -1357.94901851323 -0.000000903518 -1357.94901860379 -0.000000090552 -1357.94901860575 -0.000000001968 -1357.94901860615 -0.000000000398 -1357.94901860621 -0.000000000053 -1357.94901860619 0.000000000017 -1357.94901861 13 1.351907252480e+03 -7.598447786746e+03 2.678190025898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 4160749568 MDV= 3194376985 LenX= 3194376985 LenY= 3194288928 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 -88.088539 -18.757313 -14.058791 -13.984843 -10.025671 -9.955063 -9.951452 -9.936779 -9.923287 -9.920647 -9.916727 -9.916643 -9.913605 -9.911817 -9.911460 -9.910704 -9.907362 -9.907123 -9.906845 -9.906544 -9.906342 -9.900753 -9.893485 -9.888558 -7.689452 -5.712339 -5.707371 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0.206693 0.213259 0.214751 0.217026 0.227287 0.229288 0.236305 0.241937 0.245199 0.251079 0.256021 0.261101 0.264193 0.268740 0.278296 0.289033 0.294041 0.294526 0.301335 0.313411 0.315726 0.317703 0.330905 0.331818 0.340711 0.343189 0.344678 0.345454 0.349305 0.355293 0.356982 0.359425 0.364688 0.367576 0.372436 0.376212 0.379285 0.383317 0.388521 0.396814 0.401411 0.406137 0.409556 0.413847 0.416244 0.423467 0.429030 0.432172 0.440395 0.443053 0.454293 0.462536 0.465102 0.476686 0.481076 0.488389 0.492586 0.499182 0.512984 0.518380 0.530052 0.533414 0.543171 0.565611 0.578183 0.585251 0.591482 0.608449 0.620954 0.623492 0.624587 0.627323 0.640758 0.657052 0.678531 0.684711 0.691267 0.704996 0.708043 0.723713 0.737289 0.743085 0.762286 0.788581 0.796800 0.817392 0.836917 0.854953 0.867737 0.876403 0.894202 0.913831 0.920352 0.925025 0.933203 0.937017 0.942413 0.951109 0.964575 0.971687 0.977632 1.000451 1.009984 1.016940 1.022349 1.026996 1.042036 1.054508 1.071554 1.083201 1.093464 1.100918 1.106703 1.117848 1.130490 1.134386 1.138000 1.153316 1.171217 1.176628 1.185238 1.192679 1.220927 1.225606 1.235226 1.240242 1.267215 1.270975 1.300421 1.333396 1.345706 1.366159 1.443892 1.468526 1.476381 1.517699 1.558357 1.696278 5.150658 5.183082 5.307431 7.465811 22.292814 22.388770 22.425903 22.503287 22.534644 22.563889 22.574548 22.582937 22.591922 22.598967 22.603641 22.636663 22.645604 22.677240 22.686028 22.694615 22.710753 22.745504 22.787093 22.790187 31.522568 31.550196 41.546418 191.720814 121.096026 29.116840 22.045011 22.050353 15.957706 15.954506 15.954770 15.958658 15.953474 15.953764 15.958811 15.956429 15.953817 15.955393 15.955744 15.954245 15.954498 15.954702 15.955866 15.958087 15.954278 15.957784 15.955844 15.956188 18.392891 17.453394 17.460923 17.471904 2.484492 2.019217 1.749080 1.558441 1.510469 1.448191 1.813673 1.642129 1.650892 1.662553 1.583214 1.800834 1.423267 1.345703 1.583794 1.491388 1.576964 1.698354 1.522799 1.424012 1.398799 1.528426 1.252193 1.330352 1.285372 1.317959 1.259815 1.167222 1.259115 1.744642 1.114444 1.287672 1.159737 1.279037 1.269906 1.352680 1.522150 1.214568 1.544356 1.145098 1.246807 1.118777 1.216738 1.247024 1.233330 1.315737 1.036766 1.326126 1.159994 1.419831 1.261978 1.410000 1.331488 1.487023 1.671580 1.527336 1.474562 1.274818 1.268073 2.050307 1.876865 1.702102 1.671446 1.740224 1.440652 1.489492 1.490943 2.140679 2.175435 2.426365 1.242965 1.647273 1.108176 1.423507 1.556177 1.488360 1.295179 1.164187 1.307522 1.214483 1.200330 1.200650 1.219924 1.203106 1.122583 1.319705 1.154970 1.381332 1.355269 1.458641 1.641915 1.274868 1.180149 1.140935 1.299185 1.564736 1.162956 1.562470 1.189599 1.397016 1.335797 1.400253 1.240745 1.186701 1.261969 1.072269 1.272644 1.365347 1.520643 1.196569 1.183540 1.488837 1.307199 1.396956 1.387453 1.439866 1.670006 1.656210 1.336762 1.759722 1.482641 1.717167 1.288689 1.802723 1.723202 1.680251 1.493694 1.358141 1.449652 1.596442 1.720656 1.690958 1.959319 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74108 1.22728 0.97872 1.00699 1.08179 0.85918 1.79117 1.79520 1.80785 0.21200 0.21152 0.20981 0.60581 0.65485 0.81394 0.40977 0.54442 0.90187 1.13252 0.85916 0.97287 0.86695 1.19936 1.11065 1.06728 0.34403 0.27456 0.38400 1.15914 0.83103 0.80874 0.78478 0.95009 0.96184 1.18282 0.04982 0.13052 0.44583 1.15937 0.83100 0.83064 0.71726 0.98186 1.02263 1.01006 0.16319 0.18950 0.18600 1.17433 0.81382 0.71774 0.60112 0.87501 0.85237 0.85668 0.01388 0.09558 -0.01743 1.17439 0.81377 0.75371 0.41352 0.87251 0.88930 0.82308 -0.02493 -0.08693 -0.01135 1.17439 0.81380 0.75235 0.41477 0.86115 0.89431 0.82972 0.00177 -0.06619 -0.04399 1.17435 0.81385 0.75594 0.38624 0.85169 0.84356 0.88537 0.08863 0.00210 0.02534 1.17436 0.81386 0.75661 0.38546 0.86741 0.81803 0.89010 0.08327 0.00412 0.03142 1.17428 0.81423 0.72461 0.70962 0.89534 0.92693 0.87358 0.18486 0.21506 0.17744 1.17423 0.81425 0.72222 0.73284 0.87630 0.92454 0.91292 0.16027 0.23627 0.23476 1.17436 0.81400 0.75044 0.57366 0.88530 0.89068 0.84789 0.20840 0.02505 0.22635 1.17436 0.81401 0.74998 0.57085 0.87639 0.89338 0.85398 0.21585 0.03060 0.21626 1.17436 0.81399 0.75325 0.54161 0.88530 0.88996 0.84574 0.17857 0.04947 0.19452 1.17437 0.81400 0.75404 0.54610 0.88461 0.89369 0.84221 0.17929 0.03237 0.20106 1.17457 0.81411 0.77943 0.46290 0.84307 0.86620 0.76183 0.11170 0.12499 0.20084 1.17440 0.81411 0.75328 0.54099 0.87188 0.90298 0.83188 0.12880 0.13134 0.11911 1.17440 0.81411 0.75266 0.54048 0.85994 0.91134 0.83668 0.11738 0.14836 0.11443 1.17440 0.81414 0.75421 0.54826 0.85921 0.90424 0.84540 0.05435 0.13192 0.15008 1.17440 0.81413 0.75372 0.55310 0.85364 0.90676 0.84771 0.08102 0.10311 0.15544 1.17440 0.81409 0.72558 0.77902 0.76543 0.93697 0.92174 0.13465 0.24458 0.15777 1.17437 0.81422 0.73530 0.60265 0.81337 0.91842 0.88896 0.08077 0.16931 0.09204 1.17430 0.81434 0.73441 0.69010 0.94433 0.80962 0.92067 0.22120 0.10836 0.19832 1.17431 0.81436 0.73483 0.68320 0.90933 0.94130 0.81984 0.19934 0.22496 0.11674 0.51186 0.24057 0.51058 0.26947 0.51053 0.26869 0.51220 0.26805 0.51004 0.25742 0.51211 0.26667 0.51810 0.23752 0.51823 0.23945 0.51287 0.21347 0.51156 0.20744 0.51584 0.25556 0.51605 0.25714 0.51544 0.25241 0.51552 0.25428 0.50560 0.20322 0.50869 0.22471 0.51526 0.26974 0.51041 0.26766 0.50860 0.29845 0.51354 0.26647 0.51384 0.24830 0.50922 0.30145 0.51400 0.26009 0.51313 0.26412 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 S O 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 0.146764 -0.211381 -0.304608 -0.091518 0.016901 0.382911 0.367916 0.172937 0.175366 -0.695944 -0.788599 -0.396119 -0.395660 -0.326768 -0.321726 -0.139630 -0.268779 -0.269787 -0.236198 -0.243032 -0.654225 -0.289404 -0.615647 -0.618219 0.247573 0.219954 0.220779 0.219752 0.232538 0.221218 0.244380 0.242327 0.273653 0.280997 0.228596 0.226811 0.232156 0.230198 0.291178 0.266600 0.215006 0.221935 0.192943 0.219990 0.237868 0.189334 0.225915 0.222745 0.00000 -7.98277963e-01 3.70844585e-02 6.20429087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0290 0.0943 1.5770 2.5715 -141.5400 -142.4658 -146.2851 -1.3499 -0.3756 -1.2059 1.8903 0.9645 -2.8548 -1.3499 -0.3756 -1.2059 -93.6228 -43.8932 70.9987 -64.1491 -21.7446 75.8433 -13.6227 -12.1278 -4.3897 3.4142 -8067.1859 -3145.7461 -1540.1191 -240.3808 -314.2332 -79.3182 -15.2867 -405.3308 -15.4437 -1798.4499 -1605.1763 -758.0096 -2.7451 -99.0621 -23.3667 0 -1357.9490186 4.228E-9 2.742E-6 1.4053939,0.7170706,-2.1224645,-1.0036111,-0.279276,-0.8965363 C01 [X(C20H24N2O1S1)] -0.798278 0.0370845 0.6204291 @ 0.000005405 0.000002995 0.000001540 0.000001976 0.000000969 -0.000000879 -0.000000748 0.000005476 -0.000001823 0.000004204 0.000011068 -0.000009079 -0.000001887 0.000001505 0.000000977 0.000002760 -0.000000241 -0.000001890 0.000001734 -0.000000003 0.000000016 0.000000321 -0.000003101 0.000002513 -0.000004409 -0.000000951 0.000004060 0.000001173 0.000000857 0.000000930 0.000002183 0.000000054 0.000002746 -0.000000424 0.000001940 0.000001516 -0.000000843 0.000000146 0.000003370 -0.000000787 -0.000001248 0.000001015 -0.000001135 0.000000969 0.000001519 -0.000005711 -0.000007898 -0.000001659 0.000000104 0.000000775 0.000001102 -0.000001565 -0.000000252 0.000003526 -0.000000508 -0.000000136 -0.000000647 -0.000002323 -0.000001318 0.000002052 0.000003297 0.000001565 -0.000002390 -0.000000259 -0.000004450 -0.000004325 0.000002514 -0.000001851 0.000002143 -0.000000494 -0.000004696 -0.000002106 0.000001527 0.000000655 -0.000000317 0.000001359 0.000001418 0.000000662 0.000001330 0.000001236 0.000001633 0.000000953 0.000000365 0.000002342 -0.000000127 0.000001139 0.000003251 0.000000324 0.000001729 0.000002783 0.000001740 0.000001772 0.000000739 0.000000001 0.000001294 0.000003767 -0.000001135 -0.000000205 -0.000001359 -0.000003089 -0.000003053 0.000000470 0.000000391 0.000000228 0.000000236 -0.000001791 0.000000569 0.000003549 0.000000211 -0.000000577 -0.000000437 -0.000001669 -0.000000496 0.000002685 0.000000799 -0.000000918 -0.000004783 0.000000179 -0.000002321 -0.000002029 0.000000776 0.000000958 -0.000003983 -0.000000849 0.000000628 -0.000000068 -0.000005070 -0.000004923 -0.000001786 -0.000000528 0.000000274 -0.000003969 -0.000008172 -0.000005204 0.000003807 0.000003326 0.000004642 -0.000004497 0.000004021 -0.000000779 -0.000003771 0.000000918 -0.000000604 -0.000003148 316.2917999999998 AuxInfo=1/0/N:10,11,23,24,17,18,19,20,12,13,14,15,22,21,6,7,8,9,16,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:48SO1NNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s5;s6;s7;s8;s9;s1s2s3;s12;s13;s14s17;s15s18;s1;s4s21;s4;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000071202 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2917999999998 0 1 AuxInfo=1/0/N:10,11,23,24,17,18,19,20,12,13,14,15,22,21,6,7,8,9,16,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:48SO1NNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s5;s6;s7;s8;s9;s1s2s3;s12;s13;s14s17;s15s18;s1;s4s21;s4;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30270.inp" -scrdir="/scratch/" chk=000071202-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071202 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 32 16 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 31.9720718 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000070 0.067806 0.024335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.732546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2210.4015493964 296 684 296 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2917999999998 AuxInfo=1/0/N:10,11,23,24,17,18,19,20,12,13,14,15,22,21,6,7,8,9,16,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:48SO1NNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s5;s6;s7;s8;s9;s1s2s3;s12;s13;s14s17;s15s18;s1;s4s21;s4;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750750 0.000000 2.785859 2.348412 0.000000 4.182399 4.242124 5.986032 0.000000 4.848798 4.771755 2.814910 7.742106 0.000000 4.173443 4.726879 2.454434 7.731616 1.541961 0.000000 5.028823 4.113324 2.451010 7.636856 1.544973 2.479098 0.000000 3.065893 3.676233 1.447405 6.860703 2.538805 1.421812 2.836913 0.000000 4.145502 2.859780 1.453624 6.753593 2.549078 2.852108 1.423317 2.447511 0.000000 4.461148 4.569677 3.183460 6.740911 1.569721 2.527167 2.529912 3.185441 3.192146 0.000000 6.321355 6.285990 4.319673 9.152832 1.545543 2.564383 2.566457 3.860834 3.868846 2.521003 0.000000 5.034716 6.018171 3.741081 8.802960 2.612204 1.413577 3.724688 2.430673 4.205213 3.539489 2.952016 0.000000 6.367376 5.071881 3.740910 8.630985 2.610886 3.729041 1.413941 4.196435 2.430423 3.528502 2.950081 4.796505 0.000000 3.108931 4.315757 2.487779 7.240994 3.857134 2.470907 4.181280 1.413007 3.643058 4.475336 5.020482 2.820456 5.481820 0.000000 4.920330 2.891907 2.500603 6.994285 3.866231 4.215981 2.474658 3.667892 1.411782 4.453320 5.033127 5.517250 2.824336 4.645327 0.000000 1.885609 1.256894 1.401946 4.682168 3.964965 3.649963 3.618017 2.517982 2.476721 3.857049 5.509257 4.865607 4.819577 3.137296 3.058214 0.000000 5.046495 6.431532 4.258475 9.086330 3.903669 2.461995 4.838408 2.812801 5.009299 4.719029 4.358763 1.413120 5.969218 2.442838 6.228731 5.212618 0.000000 6.904454 5.095434 4.263315 8.825557 3.903614 4.854340 2.462342 5.012654 2.810907 4.696756 4.359314 5.982702 1.413108 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5.543315 7.120815 1.475558 8.525176 8.622380 8.562625 7.909167 7.842777 7.331126 9.830098 9.637190 9.519843 8.348433 8.169006 5.907807 9.979881 9.794166 9.381794 9.158793 3.748700 2.476429 2.450919 0.000000 3.499951 3.637453 2.611670 5.673438 2.229858 2.767088 2.789557 2.904589 2.929583 1.102717 3.501966 3.928987 3.946514 4.128260 4.123380 2.949844 4.888118 4.897604 4.970919 4.966567 4.578407 4.347491 6.001959 6.339224 0.000000 4.744639 5.382256 3.939075 7.091061 2.205348 2.791452 3.494802 3.612624 4.176522 1.105107 2.743900 3.410020 4.477449 4.712531 5.494735 4.549024 4.534139 5.724310 5.086442 6.148824 6.017969 5.732792 7.593151 7.544789 1.786495 0.000000 5.284703 4.973607 3.913375 6.988221 2.206109 3.491756 2.776407 4.155788 3.587598 1.105022 2.762701 4.496859 3.378167 5.500405 4.642743 4.501653 5.750501 4.475485 6.172797 5.006506 6.250089 5.807505 7.158287 7.470514 1.789525 1.796395 0.000000 6.520475 6.895139 4.902242 9.405965 2.192987 2.830285 3.523750 4.221646 4.714010 2.750675 1.104137 2.804656 4.040818 5.234805 5.973869 6.010755 4.164768 5.452907 5.209370 6.277542 8.062800 8.025532 9.765842 9.981996 3.769646 2.509880 3.101813 0.000000 6.883316 6.763646 4.666286 9.951885 2.211624 2.850218 2.848012 4.109533 4.115500 3.509719 1.104844 2.997839 2.997493 5.128320 5.155106 5.980525 4.297516 4.308156 5.209474 5.231353 8.452381 8.610982 10.099244 10.721235 4.392242 3.773981 3.786761 1.792742 0.000000 6.935416 6.606341 4.899866 9.346191 2.191534 3.520232 2.832721 4.703048 4.225634 2.746208 1.103988 4.042762 2.798245 5.960401 5.231761 5.994985 5.453149 4.153113 6.272735 5.196958 8.253921 8.093834 9.454400 9.940129 3.776279 3.068457 2.525957 1.769613 1.792209 0.000000 5.988606 6.890008 4.623688 9.583804 2.840009 2.173879 4.101383 3.426921 4.872472 3.751177 2.581797 1.093502 4.960887 3.913694 6.181428 5.782947 2.167522 6.251685 3.431793 6.774634 7.787415 8.121347 10.069781 10.323875 4.391313 3.462818 4.562531 2.156426 2.561083 3.644945 0.000000 7.164899 6.068292 4.622433 9.429083 2.837013 4.099494 2.175386 4.859631 3.428111 3.743941 2.575764 4.954202 1.093907 6.143391 3.918114 5.744550 6.232012 2.166952 6.741102 3.431218 8.328180 8.313230 9.222847 10.219327 4.411003 4.536627 3.449175 3.638623 2.552102 2.150044 4.874618 0.000000 2.828949 4.006274 2.717271 6.874097 4.713753 3.456757 4.796502 2.175966 3.961111 5.220596 5.982463 3.913668 6.067424 1.093754 4.710682 2.959557 3.437142 6.590686 2.178810 6.011419 4.457235 5.632974 7.258998 8.083336 4.691357 5.540537 6.199970 6.264121 6.093735 6.865438 5.006692 6.847112 0.000000 4.693767 2.423667 2.730686 6.572752 4.720245 4.840298 3.457127 4.001058 2.171612 5.182876 5.995909 6.118843 3.915568 4.737027 1.091313 2.860182 6.642250 3.439764 6.049912 2.181753 5.220943 5.796888 6.021308 7.851580 4.661438 6.185384 5.447535 6.879643 6.129785 6.256000 6.898596 5.009382 4.547210 0.000000 6.000598 7.516356 5.353680 10.032239 4.786604 3.449602 5.801061 3.908166 6.066932 5.587844 4.982820 2.176983 6.848670 3.436648 7.276830 6.290256 1.095383 7.945503 2.179294 8.135287 7.884488 8.575508 10.675025 10.875134 5.844262 5.263852 6.591124 4.624656 4.830040 6.076803 2.491601 7.000615 4.345093 7.704823 0.000000 7.990202 6.099775 5.358540 9.737317 4.784792 5.815610 3.449797 6.069820 3.906362 5.562928 4.980788 6.861027 2.176654 7.247276 3.439397 6.224605 7.943885 1.095473 8.113042 2.179658 8.812431 8.877812 9.163678 10.662480 5.853492 6.556709 5.204445 6.073186 4.839013 4.609606 7.019591 2.489840 7.649549 4.348576 8.808697 0.000000 4.697211 6.386554 4.656372 8.852803 5.485313 3.945255 6.068734 3.432536 5.729409 6.159610 6.287057 3.442159 7.288036 2.172284 6.706047 5.218126 2.182363 8.087196 1.095060 7.833148 6.462014 7.513747 9.467133 9.884624 5.968152 6.098971 7.239617 6.231326 6.223972 7.349941 4.338283 7.791660 2.506739 6.775304 2.517527 9.073506 0.000000 7.015933 4.656546 4.668348 8.477833 5.487665 6.104004 3.945107 5.755776 3.429191 6.120357 6.293713 7.328152 3.441494 6.706635 2.172180 5.131868 8.120568 2.181343 7.846134 1.095270 7.521958 7.811813 7.709464 9.602419 5.954950 7.208015 6.003989 7.355859 6.253211 6.215603 7.835676 4.337202 6.744677 2.511185 9.111011 2.516932 8.666021 0.000000 2.441238 2.350802 4.095277 2.728696 6.531407 6.183805 6.230371 4.995667 5.052692 6.044561 8.068168 7.252491 7.326681 5.132913 5.207914 2.701299 7.341270 7.442242 6.384339 6.486040 1.101234 2.197875 2.899189 4.173590 4.965690 6.563184 6.564072 8.458133 8.633822 8.479868 8.201454 8.270983 4.534236 4.586280 8.334058 8.446858 6.787429 6.899275 0.000000 2.434167 3.873608 4.997598 2.803894 7.163715 6.600953 7.223571 5.480843 6.207450 6.535865 8.642275 7.424063 8.467251 5.344831 6.651936 3.739545 7.308166 8.806707 6.335041 7.986822 1.101567 2.198330 3.720277 3.921593 5.476491 6.771409 7.188416 8.815936 9.268190 9.154756 8.361974 9.318467 4.774627 6.145010 8.173138 9.853219 6.572120 8.516275 1.802247 0.000000 3.072407 4.251233 5.181025 2.114126 6.523423 6.377488 6.812313 5.683905 6.160874 5.422282 7.850885 7.264411 7.979819 6.038483 6.816892 4.107764 7.520717 8.501421 6.958363 7.975119 2.170220 1.105501 3.381140 2.523757 4.411231 5.513222 5.852983 7.906714 8.702902 8.156779 7.981392 8.653504 5.892953 6.628829 8.382072 9.484903 7.470927 8.630574 3.097444 2.484179 0.000000 2.957938 2.880877 4.164183 2.166981 5.610828 5.741542 5.571944 5.042289 4.850389 4.588091 6.998435 6.883449 6.596791 5.702315 5.322645 3.072780 7.365106 6.954710 6.842371 6.380756 2.180932 1.116603 2.633568 3.015617 3.523766 5.016151 4.847585 7.279227 7.817807 7.179984 7.597623 7.339937 5.586226 5.161025 8.349994 7.897392 7.517990 6.979427 2.581641 3.104788 1.788843 0.000000 5.194608 4.020473 6.032398 2.171773 7.607050 7.960540 7.174854 7.206097 6.338051 6.649302 8.948907 9.224618 7.868245 7.893943 6.268164 4.873837 9.762198 7.814087 9.160182 7.047856 3.809922 2.854261 1.119153 2.761704 5.676683 7.245665 6.597211 9.392761 9.729638 8.925102 9.928607 8.666886 7.608890 5.897260 10.791028 8.576558 9.806407 7.297392 3.580816 4.531547 3.700197 2.591570 0.000000 5.788517 4.936714 7.109128 2.123071 9.032349 9.165914 8.604253 8.228505 7.604517 8.144678 10.451800 10.365732 9.379310 8.664941 7.455309 5.792239 10.706237 9.263097 9.921299 8.338323 4.031732 3.410599 1.105002 2.708075 7.103760 8.681846 8.226104 10.867743 11.189516 10.530909 11.165365 10.246013 8.185023 6.876102 11.711737 10.053920 10.408774 8.488825 3.698299 4.374374 4.216700 3.706994 1.802450 0.000000 4.386081 3.200723 5.443958 2.129356 7.579327 7.632781 7.059610 6.617373 5.955348 6.889965 9.052567 8.860580 7.881895 7.053869 5.784757 4.123595 9.186038 7.758905 8.366395 6.768337 2.838025 2.661941 1.102645 3.407044 5.834707 7.526167 7.078807 9.538874 9.702226 9.215096 9.707292 8.812031 6.556156 5.158229 10.221201 8.613583 8.879583 6.966898 2.212280 3.470864 3.727961 2.765602 1.791754 1.788068 0.000000 5.640084 5.671454 7.143668 2.180383 8.236703 8.522263 8.287635 7.961686 7.711237 6.941941 9.449725 9.572918 9.149717 8.571242 8.060916 6.049415 10.064214 9.448329 9.602850 8.933163 4.319196 2.848540 2.800059 1.119906 6.029933 7.158622 6.933776 9.601337 10.390816 9.448027 10.170103 9.773488 8.428259 7.867633 10.967146 10.258417 10.206741 9.398892 4.736221 4.695600 2.849288 2.991412 2.644397 3.168408 3.805459 0.000000 5.266024 6.043996 7.370169 2.123248 8.676143 8.654065 8.893301 7.976752 8.230379 7.448636 9.946888 9.542330 9.944795 8.309116 8.707154 6.200912 9.796532 10.347280 9.218403 9.768726 3.871124 2.703484 3.404427 1.104512 6.483198 7.508737 7.685205 9.983588 10.855331 10.127366 10.213512 10.603280 8.075173 8.426616 10.621201 11.257610 9.659774 10.294064 4.526678 3.824868 2.308115 3.418065 3.790433 3.689632 4.236371 1.801017 0.000000 6.202349 6.279622 8.034837 2.118258 9.549746 9.653401 9.501335 8.885658 8.720050 8.380149 10.869771 10.690434 10.410238 9.286787 8.924688 6.769416 11.006514 10.586253 10.350347 9.879450 4.516510 3.419095 2.675506 1.105484 7.381947 8.629486 8.481163 11.054452 11.748127 10.955027 11.397972 11.138031 8.945596 8.526798 11.908830 11.422608 10.813158 10.231131 4.782094 4.575718 3.568278 3.978016 3.071665 2.458675 3.686689 1.796863 1.786295 0.000000 C20H24N2OS 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 0 316.2917999999998 AuxInfo=1/0/N:10,11,23,24,17,18,19,20,12,13,14,15,22,21,6,7,8,9,16,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:48SO1NNCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s5;s5;s6;s7;s8;s9;s1s2s3;s12;s13;s14s17;s15s18;s1;s4s21;s4;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084342 0.1468838 0.1206637 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= 19306 NPrTT= 96716 LenC2= 16621 LenP2D= 50909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.07D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 48 MxSgA2= 48. 1 Closed 1 0 1 -1357.45309261546 -1357.04786476702 0.405227848441 -1357.72249140722 -0.674626640206 -1357.84381430931 -0.121322902082 -1357.92949268920 -0.085678379894 -1357.94722583667 -0.017733147472 -1357.94877841889 -0.001552582223 -1357.94904117032 -0.000262751424 -1357.94907720101 -0.000036030692 -1357.94897309800 0.000104103010 -1357.94897569807 -0.000002600073 -1357.94896899475 0.000006703319 -1357.94898111075 -0.000012115995 -1357.94898172042 -0.000000609670 -1357.94898174724 -0.000000026821 -1357.94898174770 -0.000000000465 -1357.94898174778 -0.000000000074 -1357.94898174782 -0.000000000045 -1357.94898175 18 1.351907518051e+03 -7.598448863475e+03 2.678190814280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 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= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.09D+02 1.06D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.63D+02 2.39D+00. 144 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 5.69D-01 5.66D-02. 144 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.59D-04 9.82D-04. 90 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.62D-08 1.17D-05. 10 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.45D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.41D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 679 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.445 -0.819 278.739 25.227 -3.457 194.348 474.713 -9.126 533.460 92.682 -17.086 363.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9371.100S Thu Jun 8 20:44:14 2017 -88.08849 -18.75729 -14.05879 -13.98485 -10.02565 -9.95507 -9.95143 -9.93679 -9.92329 -9.92063 -9.91673 -9.91664 -9.91361 -9.91182 -9.91147 -9.91070 -9.90736 -9.90712 -9.90684 -9.90654 -9.90634 -9.90075 -9.89349 -9.88856 -7.68941 -5.71230 -5.70733 -5.69956 -0.97150 -0.89012 -0.82973 -0.78663 -0.78396 -0.74362 -0.72240 -0.69082 -0.67951 -0.67681 -0.66630 -0.64242 -0.62911 -0.62514 -0.59210 -0.57740 -0.57019 -0.55286 -0.54301 -0.51481 -0.50941 -0.49574 -0.49143 -0.44136 -0.43720 -0.42933 -0.42572 -0.41782 -0.41319 -0.40959 -0.40006 -0.39531 -0.39328 -0.39181 -0.38970 -0.38208 -0.37242 -0.36686 -0.35886 -0.34509 -0.34240 -0.33900 -0.33654 -0.33461 -0.33062 -0.32854 -0.32374 -0.32149 -0.31561 -0.31303 -0.30589 -0.29905 -0.29759 -0.28995 -0.28661 -0.26850 -0.23429 -0.22833 -0.22213 -0.21870 -0.21362 -0.19550 -0.15522 -0.05873 -0.04677 -0.03967 -0.03382 -0.02155 0.00974 0.02573 0.07489 0.08066 0.08415 0.08805 0.09498 0.09956 0.10991 0.11275 0.11331 0.11562 0.11997 0.12181 0.13078 0.13863 0.14009 0.14319 0.14621 0.14649 0.15171 0.15215 0.15532 0.16155 0.16489 0.17124 0.18026 0.18120 0.18551 0.18837 0.18989 0.19329 0.19650 0.20368 0.20670 0.21328 0.21476 0.21705 0.22728 0.22929 0.23631 0.24195 0.24520 0.25108 0.25603 0.26111 0.26420 0.26875 0.27831 0.28906 0.29403 0.29454 0.30135 0.31341 0.31574 0.31770 0.33092 0.33183 0.34072 0.34320 0.34467 0.34551 0.34932 0.35530 0.35698 0.35943 0.36469 0.36758 0.37244 0.37621 0.37927 0.38332 0.38852 0.39682 0.40139 0.40614 0.40956 0.41381 0.41625 0.42350 0.42903 0.43218 0.44038 0.44307 0.45428 0.46255 0.46509 0.47669 0.48109 0.48838 0.49262 0.49917 0.51301 0.51844 0.53006 0.53342 0.54318 0.56565 0.57821 0.58526 0.59148 0.60847 0.62095 0.62350 0.62459 0.62734 0.64078 0.65706 0.67853 0.68473 0.69126 0.70503 0.70808 0.72372 0.73728 0.74309 0.76229 0.78858 0.79682 0.81740 0.83700 0.85495 0.86774 0.87642 0.89420 0.91385 0.92035 0.92504 0.93320 0.93703 0.94242 0.95112 0.96458 0.97171 0.97763 1.00045 1.00999 1.01695 1.02238 1.02700 1.04201 1.05451 1.07154 1.08320 1.09346 1.10091 1.10671 1.11784 1.13048 1.13439 1.13800 1.15331 1.17123 1.17663 1.18526 1.19268 1.22092 1.22561 1.23523 1.24025 1.26723 1.27097 1.30042 1.33341 1.34570 1.36616 1.44388 1.46853 1.47638 1.51769 1.55839 1.69629 5.15071 5.18310 5.30747 7.46585 22.29281 22.38877 22.42593 22.50328 22.53464 22.56389 22.57455 22.58294 22.59192 22.59896 22.60363 22.63666 22.64560 22.67724 22.68603 22.69462 22.71075 22.74550 22.78709 22.79019 31.52256 31.55020 41.54644 191.72086 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 S O 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 0.146635 -0.211447 -0.304542 -0.091554 0.016571 0.383099 0.368236 0.172909 0.175313 -0.695952 -0.788447 -0.396151 -0.395652 -0.326789 -0.321785 -0.139482 -0.268747 -0.269832 -0.236228 -0.242973 -0.654236 -0.289506 -0.615619 -0.618183 0.247532 0.219982 0.220807 0.219729 0.232525 0.221208 0.244352 0.242306 0.273644 0.281011 0.228580 0.226818 0.232161 0.230182 0.291158 0.266601 0.215042 0.221948 0.192940 0.219989 0.237879 0.189324 0.225900 0.222748 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 S O N N C C C C C C C C C C C C C C C C C C C C 0.146635 -0.211447 -0.304542 -0.091554 0.016571 0.383099 0.368236 0.172909 0.175313 -0.007632 -0.114986 -0.151799 -0.153346 -0.053144 -0.040774 -0.139482 -0.040167 -0.043014 -0.004067 -0.012791 -0.096477 0.147483 0.035189 0.019789 0.00000 7.20550501e-01 -7.61063470e-02 7.06879176e-01 2.90444891e+02 -8.18921596e-01 2.78739490e+02 2.52271083e+01 -3.45689005e+00 1.94348395e+02 -7.9698 -7.0368 -1.1604 -0.0005 0.0007 0.0022 19.3338 23.4442 35.0324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9894 22.9545 34.9368 54.4331 62.2630 75.2952 93.2116 102.3241 131.5993 139.5497 159.3934 179.9120 207.4903 210.6825 220.2967 226.5668 242.4425 253.6725 286.0138 293.5087 310.5667 319.5585 341.9680 346.1809 352.7660 367.0810 407.3442 412.4105 418.0477 421.9755 442.3774 460.7088 478.1756 517.5039 531.3042 556.4482 572.7486 595.8674 609.6310 628.6207 663.2834 681.8036 699.9068 740.4248 747.3159 756.6529 763.8443 766.6576 779.9506 811.6764 816.3659 866.0548 870.9767 904.1306 933.8174 944.6114 946.0333 950.3041 983.3452 985.3521 1003.0568 1006.4574 1022.4373 1038.6841 1041.7987 1042.0670 1063.8900 1068.6923 1081.5358 1089.7637 1112.8544 1124.5694 1126.7198 1131.2493 1148.5889 1163.8051 1177.8367 1179.3368 1223.8223 1229.1461 1245.1782 1254.2909 1265.7122 1268.9588 1272.6388 1297.2279 1303.0661 1308.1422 1360.7365 1374.8308 1376.8114 1387.0023 1397.8499 1419.0480 1424.7674 1441.0808 1441.8860 1444.7189 1460.4423 1461.1729 1462.9665 1468.6951 1469.0989 1474.5220 1477.0055 1486.6344 1487.0169 1487.4329 1501.9366 1580.2553 1591.3726 1599.6389 1604.9691 1620.6793 2854.1687 2868.1025 2896.6983 2983.7760 2988.8140 3016.4584 3027.8408 3039.4580 3047.4893 3075.6825 3077.9430 3083.5751 3087.4461 3092.1042 3098.9951 3127.8659 3132.0182 3133.0233 3148.8663 3150.7168 3162.2056 3166.0910 3172.3036 3194.2029 4.7166 4.4002 2.6505 5.0784 5.2553 4.6592 6.5416 2.4402 3.5535 3.5730 3.1740 3.2891 3.4716 1.1309 1.2081 3.2298 1.3361 2.3117 1.7600 4.0097 3.0730 3.1582 1.7949 2.8661 3.3079 4.3218 2.5059 5.1971 4.6933 4.1111 2.9259 3.4580 5.8214 4.5749 4.0305 4.6523 3.7115 4.1322 6.4586 7.9388 5.8935 5.7935 6.0127 4.0193 1.2570 1.3073 3.4105 1.4336 2.9446 4.4062 4.3922 1.4380 1.4294 2.1985 3.6585 1.5517 1.5566 1.5758 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