Gaussian 09 GINC-KIMIK2033 CBGUSER 000297140 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.24839999999983 0 1 AuxInfo=1/0/N:21,14,18,19,16,17,10,9,12,8,11,20,7,13,15,6,4,5,2,3,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s6s7;s6;s7s9;s6;s7;s4s11s12;s6;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30383.inp" -scrdir="/scratch/" chk=000297140.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 000297140 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 32 16 16 14 14 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 31.9720718 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 2 3 5 15 5 13 36 8 9 11 14 8 10 12 22 23 24 10 25 26 27 28 13 29 30 13 31 32 33 34 35 16 17 18 37 19 38 20 39 20 40 21 41 42 43 1.4533 1.4423 1.7448 1.7158 1.3723 1.3044 1.0297 1.5519 1.5577 1.5508 1.5266 1.5433 1.5511 1.5433 1.107 1.1006 1.0978 1.544 1.1009 1.1008 1.1015 1.1013 1.5143 1.1097 1.1092 1.5123 1.1078 1.1096 1.096 1.0957 1.0955 1.3996 1.4007 1.3956 1.0964 1.3937 1.0972 1.4052 1.0879 1.4069 1.088 1.4922 1.099 1.1014 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 8 8 8 9 9 11 8 8 8 10 10 12 6 6 6 7 7 23 6 6 6 10 10 25 7 7 7 9 9 27 6 6 6 13 13 29 7 7 7 13 13 31 4 4 11 6 6 6 33 33 34 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 20 41 41 42 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 3 5 15 5 15 15 13 4 36 36 9 11 14 11 14 14 10 12 22 12 22 22 7 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 11 12 12 33 34 35 34 35 35 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 21 21 41 42 43 42 43 43 118.6874 101.3585 110.2275 109.6496 110.7366 104.9502 123.2143 112.1029 120.6922 120.6012 103.3424 107.7787 112.8333 110.0287 112.379 110.2012 103.5542 108.7962 112.2874 110.7127 111.552 109.7802 100.719 111.6487 112.9742 111.5651 113.3026 106.7254 105.6624 111.3642 111.0362 111.5021 110.9372 106.4274 105.6631 110.5753 111.72 110.9862 111.4454 106.5319 112.5333 109.9 109.8918 108.3641 110.5242 105.3678 111.9839 109.006 109.7093 111.0814 108.795 106.0899 115.0042 126.6358 118.3377 111.5014 111.6618 111.6377 107.0679 107.2471 107.4666 120.3403 119.7835 119.8758 120.1684 120.0381 119.7935 120.2357 119.8882 119.8753 120.0817 119.8016 120.1168 120.0353 119.889 120.0757 119.6019 120.2482 120.1459 112.5119 110.6125 112.5404 106.9652 106.8896 106.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2 2 3 3 15 15 2 2 3 3 5 5 13 13 5 5 9 9 9 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 11 11 11 10 10 10 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 10 10 10 22 22 22 6 6 6 25 25 25 26 26 26 6 6 29 29 30 30 7 7 31 31 32 32 1 1 17 17 1 1 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 15 15 15 15 15 15 5 5 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 4 36 4 36 4 36 16 17 16 17 16 17 1 36 11 12 7 23 24 7 23 24 7 23 24 10 25 26 10 25 26 10 25 26 13 29 30 13 29 30 13 29 30 33 34 35 33 34 35 33 34 35 6 23 24 6 23 24 6 23 24 9 27 28 9 27 28 9 27 28 13 31 32 13 31 32 13 31 32 7 27 28 7 27 28 7 27 28 4 12 4 12 4 12 4 11 4 11 4 11 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 21 19 21 18 21 18 21 41 42 43 41 42 43 -177.3021 31.0557 56.4257 -95.2165 -62.5527 145.8051 -173.6429 6.1568 -40.2876 139.5121 77.9579 -102.2424 -166.2678 -14.5966 -178.9986 2.7596 43.2842 -75.2452 164.4522 -73.1837 168.287 47.9843 164.9136 46.3843 -73.9184 -26.3906 -147.618 93.971 88.4737 -32.7537 -151.1647 -148.3253 90.4473 -27.9637 54.2803 -66.5799 177.9076 -57.7339 -178.5941 65.8935 177.7989 56.9387 -58.5737 -57.8643 61.8642 -177.8047 58.5045 178.233 -61.4359 -178.3911 -58.6626 61.6685 -43.9681 74.6221 -164.903 73.8303 -167.5795 -47.1046 -164.4449 -45.8547 74.6202 28.0177 -92.1514 149.3786 -88.4372 151.3938 32.9237 148.9923 28.8233 -89.6467 -54.4322 -177.7524 66.4776 58.7321 -64.5881 179.6419 -177.6716 59.0082 -56.7618 -0.8728 119.0265 -122.4113 120.2652 -119.8355 -1.2734 -121.2991 -1.3999 117.1623 147.7993 -33.8036 -90.4641 87.933 24.5243 -157.0786 -148.3457 33.4646 -26.2036 155.6067 90.2167 -87.973 179.4275 -0.6217 -0.3719 179.5788 -179.4075 0.2744 0.3931 -179.925 0.0985 -179.915 -179.8524 0.1341 -0.1404 179.8717 -179.8223 0.1898 0.154 179.4245 -179.8325 -0.562 -0.1331 -179.4043 179.8548 0.5836 150.366 -90.073 29.5341 -30.3675 89.1935 -151.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13183 LenP2D= 40842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.28D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00160 0.00247 0.00374 0.00379 0.00615 0.01006 0.01243 0.01267 0.01480 0.01621 0.01860 0.02015 0.02075 0.02094 0.02105 0.02126 0.02171 0.02190 0.02276 0.02515 0.02732 0.03755 0.04007 0.04325 0.04367 0.04604 0.04808 0.05043 0.05118 0.05460 0.05499 0.05538 0.05581 0.05665 0.06332 0.06515 0.06575 0.06979 0.07141 0.07212 0.07298 0.07654 0.07880 0.08086 0.08969 0.09082 0.09473 0.09547 0.09659 0.09992 0.10557 0.10850 0.11533 0.12501 0.13306 0.13809 0.14859 0.15909 0.15970 0.15983 0.15996 0.16001 0.16005 0.16014 0.16030 0.16059 0.16368 0.16854 0.17519 0.18787 0.20657 0.22045 0.22535 0.23385 0.23921 0.24793 0.24864 0.24968 0.25232 0.25452 0.25907 0.26159 0.26539 0.27870 0.29039 0.29566 0.30083 0.31693 0.32492 0.32665 0.32734 0.32919 0.32957 0.33347 0.33514 0.33531 0.33548 0.33607 0.33614 0.33690 0.33778 0.33847 0.33989 0.34055 0.34102 0.34165 0.34191 0.34430 0.35052 0.35060 0.40825 0.41557 0.42055 0.43073 0.44975 0.45124 0.45376 0.46370 0.48522 0.63043 0.93330 1.01464 RFO step: Lambda=-5.32942865D-08. 1 2 3 0.00149715 0.00000184 0.00000000 0.00000162 0.00000005 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.07979 3.07421 3.68746 3.54080 2.62439 2.48878 1.97521 2.94195 2.96024 2.95062 2.90956 2.92720 2.95043 2.94338 2.08870 2.09353 2.09140 2.96643 2.08822 2.09016 2.08883 2.08808 2.86968 2.10041 2.08781 2.87983 2.09305 2.09931 2.09055 2.09168 2.09120 2.65026 2.65359 2.67056 2.06798 2.66610 2.06847 2.68220 2.07091 2.68663 2.07153 2.86816 2.08729 2.09216 2.08467 2.12855 1.76809 1.91878 1.96512 1.88843 1.75809 2.10354 1.92404 1.79100 2.05543 1.78031 1.87892 1.98590 1.91928 1.97408 1.91919 1.78837 1.91692 1.96600 1.93724 1.95569 1.89820 1.77899 1.92565 1.96924 1.92723 1.97811 1.88383 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0.00047 -0.00019 -0.00050 -0.00005 -0.00037 -0.00015 -0.00047 0.00022 0.00014 0.00023 0.00015 -0.00009 -0.00010 -0.00010 -0.00011 -0.00020 -0.00008 -0.00012 0.00000 -0.00006 -0.00001 -0.00005 -0.00001 0.00006 0.00014 -0.00007 0.00001 0.00007 0.00000 0.00003 -0.00005 0.00559 0.00573 0.00560 0.00567 0.00581 0.00568 3.07977 3.07418 3.68745 3.54086 2.62450 2.48874 1.97526 2.94192 2.96022 2.95062 2.90958 2.92720 2.95041 2.94339 2.08870 2.09354 2.09140 2.96649 2.08822 2.09017 2.08883 2.08809 2.86969 2.10040 2.08781 2.87988 2.09306 2.09931 2.09056 2.09170 2.09121 2.65030 2.65357 2.67053 2.06798 2.66616 2.06847 2.68225 2.07092 2.68659 2.07153 2.86817 2.08728 2.09217 2.08473 2.12863 1.76816 1.91864 1.96509 1.88848 1.75804 2.10347 1.92401 1.79097 2.05537 1.78025 1.87897 1.98586 1.91930 1.97411 1.91919 1.78834 1.91693 1.96603 1.93720 1.95567 1.89825 1.77906 1.92564 1.96920 1.92726 1.97806 1.88383 1.84976 1.94036 1.91525 1.95675 1.93105 1.87135 1.83731 1.91792 1.94898 1.92909 1.96025 1.87103 1.96453 1.88772 1.94261 1.90214 1.89612 1.86791 1.93096 1.91217 1.90357 1.92044 1.92029 1.87549 2.04469 2.17907 2.05881 1.93578 1.94441 1.94074 1.88210 1.88057 1.87747 2.06236 2.06207 2.15851 2.05160 2.10059 2.13085 2.05239 2.10264 2.12795 2.11561 2.08157 2.08600 2.11507 2.08216 2.08594 2.07312 2.10846 2.10157 1.94611 1.93386 1.94855 1.86968 1.88660 1.87562 2.92525 0.72182 0.62308 -1.58035 -1.38467 2.69508 -2.70641 0.41194 -0.34334 2.77501 1.72115 -1.44368 -2.88378 -0.83821 -3.12110 -0.01793 0.77933 -1.26796 2.90660 -1.24045 2.99545 0.88683 2.91125 0.86396 -1.24466 -0.46458 -2.59502 1.62097 1.52555 -0.60488 -2.67208 -2.60454 1.54821 -0.51899 0.96751 -1.13496 3.10102 -0.95852 -3.06099 1.17499 3.13977 1.03729 -1.00992 -0.99978 1.09692 -3.09209 1.02114 3.11783 -1.07117 -3.10889 -1.01220 1.08198 -0.79675 1.24937 -2.91792 1.26306 -2.97401 -0.85810 -2.90139 -0.85527 1.26063 0.49958 -1.57796 2.63131 -1.54581 2.65983 0.58592 2.61136 0.53382 -1.54009 -0.96359 -3.08389 1.15089 1.00149 -1.11881 3.11597 -3.12248 1.04040 -1.00800 -0.01935 2.05072 -2.14378 2.10058 -2.11254 -0.02385 -2.09451 -0.02444 2.06424 2.43498 -0.67092 -1.75406 1.42324 0.27544 -2.83046 -2.45008 0.65280 -0.33467 2.76822 1.72855 -1.45175 3.12246 -0.00093 0.00550 -3.11790 -3.12143 -0.00168 -0.00446 3.11530 0.00257 -3.13793 3.12562 -0.01488 -0.00466 3.13365 -3.12408 0.01423 -0.01117 3.12165 3.12933 -0.02104 0.01225 -3.12061 -3.12605 0.02428 2.42941 -1.77291 0.31705 -0.72110 1.35977 -2.83346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.007411 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.786049e-07 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 1 1 1 1 4 4 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 2 3 5 15 5 13 36 8 9 11 14 8 10 12 22 23 24 10 25 26 27 28 13 29 30 13 31 32 33 34 35 16 17 18 37 19 38 20 39 20 40 21 41 42 43 1.6298 1.6268 1.9513 1.8737 1.3888 1.317 1.0452 1.5568 1.5665 1.5614 1.5397 1.549 1.5613 1.5576 1.1053 1.1078 1.1067 1.5698 1.105 1.1061 1.1054 1.105 1.5186 1.1115 1.1048 1.5239 1.1076 1.1109 1.1063 1.1069 1.1066 1.4025 1.4042 1.4132 1.0943 1.4108 1.0946 1.4194 1.0959 1.4217 1.0962 1.5178 1.1045 1.1071 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 5 1 1 4 8 8 8 9 9 11 8 8 8 10 10 12 6 6 6 7 7 23 6 6 6 10 10 25 7 7 7 9 9 27 6 6 6 13 13 29 7 7 7 13 13 31 4 4 11 6 6 6 33 33 34 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 20 20 20 41 41 42 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 3 5 15 5 15 15 13 4 36 36 9 11 14 11 14 14 10 12 22 12 22 22 7 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 11 12 12 33 34 35 34 35 35 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 19 21 21 41 42 43 42 43 43 121.957 101.304 109.938 112.5931 108.1993 100.7312 120.524 110.2395 102.617 117.7672 102.0041 107.6543 113.7835 109.9664 113.1065 109.9614 102.4658 109.8314 112.6437 110.9956 112.0529 108.7591 101.9287 110.3317 112.829 110.4221 113.3371 107.9355 105.9823 111.1749 109.7392 112.1114 110.6397 107.2205 105.2701 109.8896 111.6729 110.5259 112.3115 107.2028 112.5531 108.158 111.3033 108.9874 108.6413 107.0258 110.6295 109.5549 109.0707 110.0365 110.026 107.46 117.1565 124.8531 117.956 110.9131 111.4085 111.193 107.8363 107.7486 107.5712 118.1612 118.1496 123.6747 117.5471 120.3524 122.0918 117.5925 120.4749 121.9203 121.2151 119.265 119.5198 121.1849 119.2987 119.5161 118.7817 120.8116 120.4047 111.5012 110.8026 111.6449 107.1197 108.0956 107.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2 2 3 3 15 15 2 2 3 3 5 5 13 13 5 5 9 9 9 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 11 11 11 10 10 10 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 10 10 10 22 22 22 6 6 6 25 25 25 26 26 26 6 6 29 29 30 30 7 7 31 31 32 32 1 1 17 17 1 1 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 5 5 5 5 5 5 15 15 15 15 15 15 5 5 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 4 36 4 36 4 36 16 17 16 17 16 17 1 36 11 12 7 23 24 7 23 24 7 23 24 10 25 26 10 25 26 10 25 26 13 29 30 13 29 30 13 29 30 33 34 35 33 34 35 33 34 35 6 23 24 6 23 24 6 23 24 9 27 28 9 27 28 9 27 28 13 31 32 13 31 32 13 31 32 7 27 28 7 27 28 7 27 28 4 12 4 12 4 12 4 11 4 11 4 11 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 19 21 19 21 18 21 18 21 41 42 43 41 42 167.641 41.3876 35.7436 -90.5098 -79.2911 154.4555 -154.9727 23.6961 -19.58 159.0889 98.7091 -82.622 -165.2137 -48.0049 -178.8462 -1.03 44.6492 -72.6482 166.5347 -71.0744 171.6282 50.8111 166.8006 49.5032 -71.3139 -26.6138 -148.6761 92.8796 87.411 -34.6513 -153.0956 -149.2281 88.7096 -29.7347 55.4513 -65.0111 177.6895 -54.9043 -175.3667 67.334 179.9132 59.4508 -57.8485 -57.2685 62.8653 -177.1478 58.526 178.6598 -61.3533 -178.1103 -57.9766 62.0104 -45.6513 71.5809 -167.1864 72.3705 -170.3972 -49.1645 -166.2395 -49.0073 72.2254 28.6297 -90.4017 150.768 -88.5636 152.405 33.5747 149.6255 30.594 -88.2362 -55.2255 -176.7068 65.9261 57.3679 -64.1134 178.5195 -178.9167 59.602 -57.7651 -1.1154 117.4904 -122.8399 120.3466 -121.0476 -1.3779 -120.0163 -1.4105 118.2592 139.4998 -38.4714 -100.5161 81.5127 15.7708 -162.2004 -140.3685 37.4317 -19.1718 158.6283 99.0474 -83.1524 178.8914 -0.0614 0.3018 -178.6511 -178.8397 -0.0905 -0.2499 178.4994 0.1588 -179.7859 179.0921 -0.8525 -0.2638 179.5454 -178.9938 0.8155 -0.6434 178.8494 179.3011 -1.2061 0.6978 -178.7972 -179.1111 1.3939 138.8748 -101.9086 17.8447 -41.6405 77.5761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 AuxInfo=1/0/N:21,14,18,19,16,17,10,9,12,8,11,20,7,13,15,6,4,5,2,3,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s6s7;s6;s7s9;s6;s7;s4s11s12;s6;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453256 0.000000 1.442294 2.490877 0.000000 2.594065 3.708696 3.015392 0.000000 1.744789 2.480929 2.610926 1.372253 0.000000 6.246652 7.301359 6.489517 3.659303 4.838000 0.000000 6.054701 6.703925 6.539715 3.731224 4.341470 2.383437 0.000000 6.745678 7.622247 6.973869 4.216069 5.162335 1.551854 1.543259 0.000000 6.345406 7.253273 6.907256 3.919267 4.890500 1.557676 2.466406 2.439320 0.000000 6.238109 6.884128 6.950529 3.976107 4.592963 2.471634 1.551114 2.430974 1.544028 0.000000 4.913291 6.086120 5.006654 2.379994 3.690709 1.550825 2.920910 2.506594 2.546785 3.239775 0.000000 4.658515 5.297085 5.092906 2.518545 2.959832 2.940018 1.543321 2.509640 3.239807 2.545807 2.598899 0.000000 3.841541 4.825199 4.165660 1.304426 2.354916 2.549112 2.533079 2.917620 3.002116 3.004132 1.514273 1.512342 0.000000 7.385324 8.559365 7.465623 4.857937 6.144085 1.526610 3.782839 2.564651 2.562738 3.782449 2.524020 4.412430 3.883325 0.000000 1.715754 2.603836 2.603154 3.119579 2.744575 6.397381 6.622218 7.226956 6.265557 6.430454 5.146222 5.458637 4.384937 7.379842 0.000000 2.707143 3.892198 3.065557 3.209025 3.421161 5.968799 6.698504 7.024145 5.952751 6.450306 4.698851 5.681065 4.355410 6.706108 1.399577 0.000000 2.700582 2.920991 3.785569 4.241461 3.657519 7.362963 7.424736 8.188309 6.976622 7.034981 6.262177 6.350195 5.433991 8.386790 1.400668 2.423565 0.000000 4.003518 5.023566 4.417015 4.371250 4.658632 6.605484 7.561599 7.828018 6.409320 7.074759 5.513778 6.728748 5.385562 7.167891 2.422728 1.395579 2.798641 0.000000 3.997998 4.311610 4.944249 5.178294 4.834441 7.891018 8.213096 8.889860 7.372594 7.612885 6.897873 7.303324 6.291670 8.764447 2.422898 2.799685 1.393739 2.430404 0.000000 4.518961 5.198916 5.206468 5.238435 5.255138 7.552178 8.281369 8.731205 7.113805 7.636269 6.575055 7.477842 6.276913 8.208200 2.803254 2.426526 2.425838 1.405175 1.406870 0.000000 6.011095 6.649545 6.660470 6.575149 6.684167 8.480118 9.382267 9.762100 7.932867 8.579749 7.647457 8.725785 7.515168 8.974878 4.295375 3.793633 3.791951 2.512664 2.512831 1.492152 0.000000 6.756626 7.234565 7.267451 4.619417 5.019334 3.384289 1.106964 2.214225 3.396008 2.211969 3.984650 2.182544 3.484462 4.663116 7.459358 7.660291 8.196262 8.560059 9.043576 9.217137 10.335682 0.000000 7.815518 8.661241 8.072684 5.281415 6.207592 2.209007 2.200345 1.100584 2.814945 2.800899 3.478132 3.475818 3.989672 2.746684 8.241072 8.007713 9.150933 8.728045 9.789943 9.599679 10.550804 2.498392 0.000000 6.783002 7.683615 6.804010 4.347694 5.284178 2.223328 2.219701 1.097760 3.427070 3.421468 2.688069 2.696358 3.092105 2.971903 7.446451 7.240991 8.521741 8.159100 9.316897 9.158688 10.262418 2.695380 1.764016 0.000000 5.790874 6.737556 6.434049 3.560087 4.515633 2.210816 3.228179 3.363564 1.100885 2.200463 2.619333 3.594870 2.985811 3.085089 5.465024 5.088532 6.103016 5.417896 6.382943 6.068554 6.843294 4.212109 3.877311 4.240596 0.000000 7.399086 8.304484 7.965586 4.998684 5.974051 2.206643 3.230288 2.981798 1.100847 2.193324 3.460015 4.247632 4.088387 2.628258 7.206298 6.812055 7.847699 7.113481 8.113558 7.770139 8.434048 3.983866 2.962314 4.011891 1.763311 0.000000 7.266078 7.823122 8.024691 5.068095 5.610579 3.220120 2.195488 2.952969 2.194438 1.101504 4.240335 3.454250 4.088047 4.301779 7.432535 7.473797 7.939684 8.021010 8.457882 8.500875 9.357901 2.400303 2.919913 3.985539 2.939404 2.332041 0.000000 5.628259 6.136199 6.524088 3.674396 4.031351 3.248343 2.209750 3.364992 2.200029 1.101252 3.616212 2.631298 3.009499 4.620492 5.762443 5.952623 6.213879 6.566727 6.804932 6.973967 7.945353 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0.85827 0.90800 0.22672 0.17961 0.05768 1.17443 0.81400 0.76556 0.36284 0.83484 0.83517 0.90900 -0.01832 0.02143 -0.18402 1.17415 0.81431 0.72436 0.72576 0.92133 0.90696 0.92492 0.21680 0.18426 0.22383 0.51856 0.25759 0.51681 0.25909 0.51829 0.25813 0.51730 0.26304 0.51847 0.25096 0.51808 0.25438 0.51716 0.27209 0.51173 0.26434 0.51015 0.25681 0.51465 0.26967 0.50879 0.25659 0.51515 0.26582 0.51530 0.26854 0.51522 0.26740 0.48198 0.18459 0.50817 0.21403 0.50760 0.20887 0.51811 0.23363 0.51784 0.23320 0.51137 0.25608 0.50773 0.24936 0.51144 0.25630 -2.2058 5.5358 1.6208 6.1756 -117.1738 -144.7682 -130.4170 18.3183 11.8863 -1.2680 13.6125 -13.9818 0.3693 18.3183 11.8863 -1.2680 0.0549 52.6561 126.5469 -32.4786 61.9066 45.9195 -22.3955 14.4552 50.0259 -10.1004 -7453.6091 -2001.0314 -1641.6424 472.8621 -145.9516 367.8728 -389.0402 -77.3218 -399.1796 -1567.8080 -1575.1316 -605.6199 -146.4553 -2.0962 172.5071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:21,14,18,19,16,17,10,9,12,8,11,20,7,13,15,6,4,5,2,3,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s6s7;s6;s7s9;s6;s7;s4s11s12;s6;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629755 0.000000 1.626803 2.847658 0.000000 2.758856 3.986146 3.181283 0.000000 1.951320 2.776774 2.982157 1.388766 0.000000 6.410520 7.580117 6.607575 3.662347 4.817004 0.000000 6.162976 6.869918 6.800934 3.701643 4.238538 2.412461 0.000000 6.936099 7.857177 7.259365 4.242239 5.136176 1.556812 1.549005 0.000000 6.390112 7.491398 6.895282 3.836404 4.776435 1.566493 2.488532 2.427341 0.000000 6.250898 7.052301 7.036546 3.882083 4.427065 2.504437 1.561300 2.425110 1.569766 0.000000 5.120693 6.381880 5.129137 2.422030 3.723271 1.561401 2.927937 2.517147 2.561696 3.262116 0.000000 4.800524 5.461852 5.415205 2.520088 2.893845 2.978465 1.557570 2.542138 3.272995 2.570276 2.607339 0.000000 4.015392 5.077744 4.369821 1.317008 2.349700 2.561805 2.533968 2.941282 2.989296 2.993313 1.518570 1.523939 0.000000 7.570567 8.864942 7.535238 4.881048 6.154129 1.539675 3.831352 2.593758 2.591824 3.838051 2.539684 4.460431 3.904649 0.000000 1.873710 2.872198 2.839243 3.453610 2.946188 6.700634 6.713256 7.491039 6.322882 6.352867 5.607131 5.636680 4.711353 7.766024 0.000000 2.821007 4.106752 3.095244 3.800148 3.784993 6.643480 7.142962 7.677006 6.317164 6.682535 5.542615 6.189359 5.005098 7.474335 1.402459 0.000000 2.822267 3.156950 4.094349 4.363100 3.606410 7.424495 7.133864 8.109459 6.798911 6.614159 6.521896 6.171612 5.502592 8.584316 1.404218 2.474399 0.000000 4.133183 5.242882 4.489999 4.932197 4.955924 7.337524 7.945742 8.474412 6.787855 7.238566 6.436104 7.182372 6.026976 8.064404 2.407746 1.413199 2.835902 0.000000 4.132408 4.544528 5.219336 5.372064 4.821389 8.043398 7.937372 8.863270 7.233572 7.176447 7.286482 7.166573 6.440648 9.091250 2.407805 2.836548 1.410838 2.445192 0.000000 4.671120 5.441426 5.400645 5.627549 5.402710 8.011308 8.321840 9.040509 7.233110 7.476391 7.259550 7.633837 6.683635 8.857170 2.797551 2.467951 2.467571 1.419361 1.421703 0.000000 6.188824 6.911046 6.870841 6.986639 6.838879 8.995711 9.414203 10.092899 8.079311 8.400613 8.401875 8.887069 7.952300 9.723880 4.315184 3.858802 3.854638 2.554426 2.551277 1.517766 0.000000 6.845636 7.343831 7.580493 4.585577 4.896213 3.413534 1.105291 2.222476 3.424946 2.226026 3.985634 2.180589 3.480862 4.716868 7.482722 8.040507 7.783516 8.848997 8.618594 9.125395 10.212363 0.000000 7.977181 8.874359 8.342797 5.285142 6.150635 2.202160 2.196436 1.107849 2.760295 2.750716 3.490667 3.506519 4.004799 2.780373 8.432241 8.591467 8.974555 9.291846 9.642975 9.798504 10.756817 2.510753 0.000000 7.079702 7.966220 7.233391 4.460977 5.351754 2.232809 2.232142 1.106719 3.431249 3.432326 2.717813 2.749851 3.162679 2.983575 7.869496 8.069325 8.595830 8.992295 9.461630 9.654033 10.789781 2.694935 1.790890 0.000000 5.798974 7.000003 6.305225 3.455501 4.404288 2.219361 3.258827 3.361982 1.105038 2.234088 2.640383 3.637425 2.974679 3.099332 5.491217 5.366445 5.981833 5.740643 6.313725 6.205363 7.024507 4.248091 3.832853 4.260517 0.000000 7.440429 8.550886 7.931741 4.922887 5.861861 2.201736 3.243548 2.947359 1.106064 2.216206 3.475527 4.277936 4.079713 2.646192 7.240833 7.144513 7.653514 7.463201 7.946878 7.858278 8.545813 4.006637 2.869102 3.984512 1.779938 0.000000 7.267929 7.979779 8.118670 4.977653 5.440373 3.237955 2.198578 2.924170 2.214222 1.105360 4.256499 3.478683 4.080111 4.345427 7.291973 7.637267 7.422711 8.086752 7.887254 8.209732 9.017217 2.414587 2.831388 3.964964 2.974114 2.347352 0.000000 5.581983 6.282086 6.561344 3.555871 3.827143 3.292669 2.221001 3.370439 2.236540 1.104963 3.653871 2.658722 3.004718 4.683825 5.558422 6.019037 5.666318 6.537909 6.218880 6.637155 7.580568 2.779266 3.826629 4.276010 2.405328 2.962861 1.779107 0.000000 5.536638 6.762709 5.289879 3.014019 4.261985 2.180613 3.460565 2.767033 3.514225 4.139302 1.111491 3.038266 2.154021 2.752728 6.274159 6.195715 7.292887 7.192970 8.145748 8.113902 9.303852 4.392565 3.731727 2.513669 3.714947 4.325714 5.074908 4.615468 0.000000 4.942165 6.376217 4.806594 2.494566 3.875579 2.216315 3.872285 3.498663 2.880579 3.868718 1.104821 3.504204 2.144584 2.785785 5.169098 4.855559 6.175937 5.662603 6.815839 6.600592 7.687429 4.963529 4.369804 3.769874 2.556694 3.700766 4.862320 4.108666 1.781898 0.000000 4.432970 4.835074 5.344150 2.679740 2.509728 3.901439 2.192634 3.502907 3.839643 2.841530 3.510195 1.107593 2.169279 5.426524 5.244784 6.013959 5.572823 6.981257 6.608868 7.257460 8.524020 2.508923 4.355415 3.799714 4.056422 4.835042 3.658332 2.521895 4.040711 4.248864 0.000000 5.177088 5.717129 5.611985 3.109961 3.409587 3.538848 2.188798 2.821459 4.169137 3.526622 3.065879 1.110905 2.171633 4.868952 6.297089 6.877279 6.911903 7.980387 8.008941 8.503428 9.816057 2.491103 3.773862 2.587216 4.615620 5.121165 4.327168 3.728253 3.099215 4.047049 1.788638 0.000000 8.498561 9.738899 8.565540 5.783252 6.986897 2.193268 4.114260 2.840992 2.843961 3.992016 3.513169 5.056047 4.741143 1.106270 8.622119 8.358149 9.337830 8.855004 9.774873 9.552880 10.326931 4.840886 2.576445 3.352539 3.534568 2.483591 4.218010 4.952660 3.762162 3.818318 5.980250 5.481277 0.000000 7.849816 9.140165 7.630907 5.200818 6.497435 2.199973 4.293110 2.892244 3.557008 4.636763 2.783182 4.754105 4.205884 1.106868 8.246167 7.948458 9.172878 8.655180 9.778841 9.548776 10.489536 5.111332 3.139533 2.858672 4.058918 3.714526 5.184322 5.488918 2.532994 3.107654 5.808943 4.923163 1.788607 0.000000 7.500145 8.908192 7.381865 4.961089 6.287703 2.197065 4.593440 3.552815 2.870635 4.341873 2.812774 5.062931 4.226006 1.106614 7.490571 7.014690 8.348610 7.483283 8.732454 8.337612 9.114943 5.564216 3.802791 3.984540 2.999887 2.867330 4.901372 5.030400 3.145582 2.604908 5.952874 5.575177 1.787403 1.785863 0.000000 2.406490 2.719176 3.345064 2.091345 1.045236 5.207108 4.269507 5.237824 5.314656 4.759862 4.144755 2.786589 2.685804 6.589895 3.769786 4.712285 4.323753 5.924682 5.622903 6.325769 7.775925 4.744391 6.257769 5.302843 5.124113 6.409023 5.720975 4.230483 4.499918 4.505139 2.290344 3.009286 7.399198 6.827977 6.866210 0.000000 2.926570 4.407850 2.624865 3.622546 3.880147 6.374218 7.121099 7.465395 6.291681 6.812457 5.142222 6.123731 4.794017 7.073925 2.171522 1.094326 3.455261 2.199528 3.930420 3.469497 4.752128 8.075284 8.416159 7.746766 5.385993 7.135559 7.826942 6.296816 5.649521 4.375102 6.120560 6.705778 8.031673 7.425354 6.581990 4.762272 0.000000 2.930315 2.707493 4.416190 4.605415 3.571993 7.742776 7.108051 8.231504 7.121119 6.697258 6.870762 6.095164 5.673262 9.020047 2.174625 3.456081 1.094586 3.930061 2.195821 3.468691 4.745556 7.623684 9.093470 8.686577 6.426111 8.010875 7.458843 5.696620 7.610624 6.688010 5.340891 6.770788 9.745584 9.589917 8.906275 4.067031 4.341998 0.000000 4.991628 6.209713 5.077044 5.541802 5.775696 7.597700 8.499893 8.862530 7.099294 7.753898 6.734830 7.820936 6.558679 8.128938 3.403644 2.170769 3.931769 1.095878 3.439233 2.179071 2.759133 9.462643 9.642670 9.377838 6.019575 7.679952 8.588964 7.157417 7.452735 5.837313 7.741429 8.613928 8.911753 8.702570 7.422243 6.765669 2.530514 5.025866 0.000000 4.991373 5.139877 6.194263 6.228409 5.571576 8.778881 8.488903 9.517404 7.845569 7.653656 8.132453 7.797766 7.226164 9.871188 3.404416 3.932725 2.169286 3.439120 1.096207 2.181407 2.753050 9.079799 10.240040 10.168201 6.967915 8.501708 8.255845 6.635989 9.030949 7.725566 7.139516 8.663388 10.484978 10.611404 9.546607 6.293192 5.026520 2.526211 4.345927 0.000000 6.675899 7.173613 7.442826 7.759127 7.449473 9.942516 10.192829 10.969093 8.996550 9.193911 9.329360 9.619721 8.767444 10.738799 4.835318 4.583422 4.141646 3.383792 2.767144 2.180033 1.104548 10.931707 11.640895 11.662739 7.968888 9.480777 9.780601 8.307222 10.227804 8.661747 9.159857 10.532706 11.337329 11.505521 10.166418 8.321905 5.530611 4.879899 3.680445 2.606564 0.000000 6.655456 7.406511 7.437794 7.081229 7.006406 8.705527 9.112477 9.791264 7.646472 7.964395 8.298877 8.760690 7.906773 9.410251 4.810893 4.412292 4.283299 3.168087 2.991334 2.173222 1.107125 9.883693 10.361836 10.573685 6.614967 8.001581 8.473968 7.163907 9.271273 7.623795 8.408715 9.755301 9.911530 10.256917 8.810990 7.959303 5.295244 5.105819 3.338471 3.034969 1.779243 0.000000 6.679524 7.541022 7.125941 7.422678 7.421666 9.310771 9.977277 10.517412 8.482247 8.978070 8.683984 9.453549 8.391388 9.891727 4.836981 4.086556 4.636545 2.681274 3.456462 2.180765 1.103158 10.841864 11.182941 11.185162 7.393061 8.907456 9.625803 8.242426 9.535929 7.864474 9.193127 10.360432 10.516794 10.619265 9.183453 8.391209 4.799383 5.607509 2.442223 3.796451 1.787155 1.782130 0.000000 0.4098660 0.1487665 0.1280613 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13005 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1278.68319223323 -1278.56009390187 0.123098331355 -1279.13731854512 -0.577224643244 -1279.16377185648 -0.026453311358 -1279.38262376766 -0.218851911183 -1279.40153007978 -0.018906312125 -1279.40512510140 -0.003595021620 -1279.40551989591 -0.000394794503 -1279.40557933501 -0.000059439101 -1279.40558125774 -0.000001922730 -1279.40549996428 0.000081293458 -1279.40550064593 -0.000000681654 -1279.40550034460 0.000000301332 -1279.40550079051 -0.000000445909 -1279.40550080376 -0.000000013249 -1279.40550080524 -0.000000001477 -1279.40550080544 -0.000000000205 -1279.40550080540 0.000000000045 -1279.40550080541 -0.000000000012 -1279.40550081 19 1.275848557170e+03 -6.750721689395e+03 2.318945333738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.67817457e-01 2.17795912e+00 6.37667632e-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 16 8 8 7 7 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 -0.042041298 0.100189396 0.004461495 0.079014132 -0.020847781 -0.159075276 -0.027961601 -0.149599061 0.115347463 0.005135648 0.005361511 0.008217666 -0.040763954 0.017626037 -0.001350203 -0.004648420 -0.000780908 0.005759609 -0.005780524 -0.001597781 -0.005998382 0.002834734 0.004732439 -0.001853777 0.001811185 0.000915006 0.004442635 0.000710390 0.002907864 -0.008136319 -0.001237592 -0.000586655 0.005942812 0.002503035 -0.004858942 -0.007799133 0.000403256 0.002692789 0.005191451 -0.000821312 -0.000182220 0.002290071 0.025556018 0.047336922 0.032508729 -0.013871933 -0.010558960 0.009594558 0.001727207 -0.004183794 -0.020584112 -0.000100064 -0.000892973 -0.000430747 0.000182760 -0.000133961 0.001660681 0.004527623 0.004026631 0.002965534 0.006761893 0.009304544 0.006805935 0.001597947 -0.001367743 0.000032367 -0.002217266 0.004822135 -0.000062528 0.000050699 -0.005711490 0.001077543 0.002626795 -0.000312989 0.002013549 -0.003168175 0.001221794 0.001877449 -0.002397938 0.001004792 -0.001030122 0.001789985 -0.000650968 -0.002904143 -0.003872426 0.000022464 0.000675366 0.000858120 -0.001043982 -0.004253188 0.001266170 0.000696871 -0.000876933 -0.001774496 -0.000869793 -0.000267711 -0.004757003 0.004714879 -0.001790593 -0.001919903 -0.006694135 0.002954705 0.005308519 0.002562831 0.004665529 0.010170807 -0.003617527 -0.004552826 0.001057974 -0.000446155 -0.001899061 -0.001458240 -0.001446794 0.000791505 -0.000742049 0.000808446 0.004701574 0.003788166 0.002260058 -0.001842930 0.002684542 0.000295740 -0.002535910 -0.001519703 0.004025346 -0.000039026 -0.001313706 -0.001143882 0.003304695 0.159075276 0.026173946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.47971845483 -1279.47978209898 -0.000063644148 -1279.47977842367 0.000003675313 -1279.47979039739 -0.000011973722 -1279.47978875484 0.000001642549 -1279.47979082615 -0.000002071308 -1279.47979083937 -0.000000013218 -1279.47979099564 -0.000000156274 -1279.47979100238 -0.000000006739 -1279.47979100304 -0.000000000656 -1279.47979100317 -0.000000000136 -1279.47979100319 -0.000000000014 -1279.47979100 12 1.273983548043e+03 -6.633351795261e+03 2.261858093251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 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 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 -88.287037 -18.763238 -18.761031 -14.057591 -14.035250 -9.955991 -9.950999 -9.938761 -9.932585 -9.931624 -9.924996 -9.924646 -9.914833 -9.911078 -9.910920 -9.906629 -9.899709 -9.893806 -9.893123 -9.889939 -9.885196 -7.878778 -5.898767 -5.896797 -5.895788 -0.969707 -0.920592 -0.875278 -0.805484 -0.793767 -0.750354 -0.729428 -0.704262 -0.698644 -0.668931 -0.656748 -0.634786 -0.621775 -0.602399 -0.577294 -0.572340 -0.539700 -0.532713 -0.503219 -0.482023 -0.479450 -0.464090 -0.442626 -0.439025 -0.424301 -0.423436 -0.409243 -0.401829 -0.397185 -0.395104 -0.388911 -0.388723 -0.386327 -0.382283 -0.359499 -0.356613 -0.355002 -0.339351 -0.339158 -0.334842 -0.328670 -0.323596 -0.320123 -0.299275 -0.294287 -0.287181 -0.280638 -0.270899 -0.267919 -0.258299 -0.248399 -0.247349 -0.239016 -0.237848 -0.235916 -0.226130 -0.199672 -0.097438 -0.072466 -0.058124 -0.041799 -0.019834 0.009606 0.022540 0.062066 0.074233 0.078072 0.080205 0.084804 0.093967 0.101190 0.102655 0.117278 0.121254 0.125008 0.125258 0.129866 0.135744 0.140739 0.143179 0.145473 0.151292 0.153986 0.160311 0.163491 0.167053 0.169066 0.170736 0.175714 0.176721 0.188762 0.189499 0.196273 0.198420 0.207879 0.214425 0.224352 0.233964 0.236471 0.246467 0.253827 0.255951 0.272241 0.274697 0.277816 0.284246 0.287383 0.300008 0.303040 0.310526 0.319101 0.324548 0.327967 0.333349 0.337629 0.338083 0.345967 0.350936 0.358064 0.360260 0.369574 0.378415 0.381012 0.384482 0.391873 0.397238 0.403515 0.407923 0.408657 0.414179 0.424241 0.430609 0.444040 0.452630 0.457202 0.465020 0.478849 0.479737 0.483686 0.488894 0.504974 0.513321 0.520835 0.524109 0.535861 0.542672 0.566177 0.572710 0.584236 0.596893 0.604802 0.613516 0.618393 0.622307 0.632392 0.649296 0.667050 0.677216 0.694567 0.706958 0.716764 0.737277 0.754603 0.761094 0.787680 0.792487 0.805166 0.825376 0.831114 0.846956 0.864901 0.880034 0.905468 0.920801 0.950336 0.952689 0.968497 0.973146 0.990089 0.995821 0.999430 1.012345 1.016156 1.025752 1.034173 1.047099 1.062598 1.067496 1.083745 1.085657 1.107896 1.141281 1.152580 1.164357 1.167834 1.184198 1.188440 1.205595 1.213092 1.229861 1.254099 1.259577 1.288703 1.344455 1.369627 1.377424 1.416113 1.432392 1.441668 1.490080 1.529729 1.573005 5.079231 5.089648 5.147667 7.413304 22.275155 22.417779 22.513624 22.555912 22.569075 22.581135 22.597551 22.610508 22.638653 22.651604 22.664602 22.679627 22.684830 22.689420 22.696524 22.762011 31.410981 31.525213 41.436928 41.449027 191.655076 121.097925 29.118791 29.119012 22.048076 22.046010 15.953213 15.955965 15.956797 15.954563 15.954616 15.954966 15.955069 15.960047 15.956753 15.958476 15.955974 15.955649 15.956703 15.958081 15.957583 15.956293 18.406265 17.468262 17.474532 17.476419 2.510603 2.124122 2.855613 1.536463 1.385695 1.875956 1.651099 1.391536 1.623853 1.747075 1.659571 1.505375 1.392121 2.193209 1.410524 1.464103 1.661371 1.538267 1.335291 1.383573 1.351142 1.325195 1.756322 1.385516 1.065442 1.538553 1.096340 1.492058 1.180562 1.229019 2.261518 1.092998 1.029016 1.261805 1.203287 1.048567 1.214297 1.160835 1.069565 1.506729 1.269726 1.354896 1.362855 1.273263 1.313562 1.287193 1.401635 1.319969 1.321916 2.034398 1.277870 1.858141 1.564355 2.203587 2.144238 2.054707 1.879239 2.942021 2.138994 1.404966 1.906778 2.570442 2.760676 2.937315 1.403226 1.069506 1.456051 1.348809 1.085244 1.224366 1.232739 1.101874 1.132567 1.409360 1.141388 1.122312 1.132905 1.274156 1.296427 1.183376 1.216503 1.323870 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74108 1.22729 0.97870 1.00406 1.15167 0.58744 1.79734 1.79664 1.79617 0.21003 0.20921 0.20799 0.69292 0.69419 0.70307 0.51295 0.45681 0.27284 1.13287 0.85889 0.98015 1.01575 1.15203 1.21693 0.89001 0.46847 0.49496 0.33444 1.13288 0.85887 0.98248 1.01606 1.19396 1.05534 1.00478 0.48516 0.40408 0.38259 1.15983 0.83018 0.89293 0.75529 0.94605 0.89911 1.04191 0.05071 0.27589 0.14204 1.15980 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AuxInfo=1/0/N:21,14,18,19,16,17,10,9,12,8,11,20,7,13,15,6,4,5,2,3,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s6s7;s6;s7s9;s6;s7;s4s11s12;s6;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000297140 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:21,14,18,19,16,17,10,9,12,8,11,20,7,13,15,6,4,5,2,3,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s6s7;s6;s7s9;s6;s7;s4s11s12;s6;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31890.inp" -scrdir="/scratch/" chk=000297140-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 000297140 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 32 16 16 14 14 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 31.9720718 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000758 0.000117 0.093975 0.026322 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.005831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.0303562062 262 604 262 82 82 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 43 43 43 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 0 284.24839999999983 AuxInfo=1/0/N:21,14,18,19,16,17,10,9,12,8,11,20,7,13,15,6,4,5,2,3,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s6s7;s6;s7s9;s6;s7;s4s11s12;s6;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629755 0.000000 1.626803 2.847657 0.000000 2.758857 3.986146 3.181283 0.000000 1.951321 2.776775 2.982157 1.388766 0.000000 6.410520 7.580117 6.607575 3.662347 4.817004 0.000000 6.162976 6.869917 6.800934 3.701643 4.238537 2.412461 0.000000 6.936100 7.857177 7.259366 4.242239 5.136176 1.556812 1.549005 0.000000 6.390112 7.491398 6.895282 3.836404 4.776434 1.566493 2.488532 2.427342 0.000000 6.250898 7.052301 7.036546 3.882082 4.427064 2.504437 1.561300 2.425110 1.569766 0.000000 5.120693 6.381880 5.129137 2.422029 3.723270 1.561401 2.927937 2.517148 2.561695 3.262116 0.000000 4.800525 5.461851 5.415205 2.520088 2.893845 2.978465 1.557570 2.542138 3.272995 2.570276 2.607338 0.000000 4.015392 5.077744 4.369821 1.317008 2.349700 2.561805 2.533967 2.941282 2.989296 2.993312 1.518570 1.523939 0.000000 7.570567 8.864943 7.535239 4.881048 6.154129 1.539675 3.831352 2.593759 2.591825 3.838051 2.539685 4.460431 3.904650 0.000000 1.873710 2.872198 2.839242 3.453611 2.946189 6.700634 6.713255 7.491039 6.322882 6.352866 5.607131 5.636680 4.711353 7.766025 0.000000 2.821007 4.106752 3.095243 3.800148 3.784994 6.643480 7.142962 7.677007 6.317164 6.682535 5.542615 6.189359 5.005098 7.474335 1.402459 0.000000 2.822267 3.156950 4.094349 4.363100 3.606410 7.424495 7.133863 8.109459 6.798910 6.614158 6.521895 6.171612 5.502592 8.584316 1.404217 2.474398 0.000000 4.133182 5.242882 4.489999 4.932197 4.955924 7.337524 7.945742 8.474412 6.787854 7.238565 6.436103 7.182372 6.026975 8.064404 2.407745 1.413199 2.835903 0.000000 4.132408 4.544528 5.219336 5.372064 4.821390 8.043398 7.937372 8.863270 7.233572 7.176446 7.286481 7.166573 6.440648 9.091250 2.407805 2.836549 1.410838 2.445193 0.000000 4.671120 5.441426 5.400645 5.627550 5.402710 8.011308 8.321841 9.040509 7.233111 7.476391 7.259550 7.633838 6.683635 8.857171 2.797551 2.467951 2.467571 1.419362 1.421703 0.000000 6.188824 6.911047 6.870840 6.986638 6.838879 8.995711 9.414203 10.092899 8.079310 8.400613 8.401874 8.887069 7.952300 9.723880 4.315184 3.858803 3.854638 2.554427 2.551277 1.517766 0.000000 6.845637 7.343831 7.580493 4.585577 4.896213 3.413534 1.105291 2.222475 3.424946 2.226026 3.985634 2.180589 3.480861 4.716868 7.482723 8.040507 7.783516 8.848997 8.618594 9.125396 10.212363 0.000000 7.977181 8.874359 8.342797 5.285142 6.150635 2.202160 2.196437 1.107849 2.760295 2.750717 3.490667 3.506519 4.004799 2.780374 8.432241 8.591467 8.974555 9.291846 9.642975 9.798504 10.756817 2.510753 0.000000 7.079703 7.966220 7.233392 4.460977 5.351754 2.232810 2.232142 1.106719 3.431250 3.432326 2.717813 2.749851 3.162679 2.983576 7.869496 8.069325 8.595830 8.992295 9.461630 9.654034 10.789781 2.694935 1.790890 0.000000 5.798974 7.000003 6.305224 3.455501 4.404288 2.219360 3.258827 3.361982 1.105038 2.234088 2.640382 3.637425 2.974678 3.099332 5.491217 5.366445 5.981832 5.740642 6.313725 6.205364 7.024507 4.248091 3.832853 4.260517 0.000000 7.440429 8.550886 7.931741 4.922887 5.861860 2.201735 3.243548 2.947359 1.106064 2.216206 3.475526 4.277935 4.079712 2.646192 7.240833 7.144513 7.653514 7.463201 7.946877 7.858278 8.545812 4.006637 2.869102 3.984513 1.779937 0.000000 7.267929 7.979779 8.118670 4.977654 5.440373 3.237956 2.198578 2.924170 2.214223 1.105360 4.256500 3.478683 4.080111 4.345428 7.291973 7.637268 7.422711 8.086752 7.887254 8.209733 9.017217 2.414587 2.831388 3.964964 2.974115 2.347353 0.000000 5.581983 6.282086 6.561343 3.555871 3.827143 3.292669 2.221001 3.370439 2.236540 1.104963 3.653871 2.658722 3.004717 4.683825 5.558422 6.019037 5.666317 6.537909 6.218880 6.637155 7.580568 2.779267 3.826629 4.276011 2.405328 2.962861 1.779107 0.000000 5.536639 6.762709 5.289879 3.014019 4.261985 2.180613 3.460565 2.767033 3.514225 4.139302 1.111492 3.038266 2.154021 2.752728 6.274159 6.195715 7.292887 7.192970 8.145749 8.113903 9.303852 4.392565 3.731727 2.513669 3.714947 4.325714 5.074909 4.615468 0.000000 4.942165 6.376216 4.806594 2.494566 3.875579 2.216315 3.872286 3.498665 2.880580 3.868719 1.104821 3.504204 2.144585 2.785786 5.169098 4.855558 6.175936 5.662602 6.815838 6.600592 7.687428 4.963529 4.369805 3.769875 2.556694 3.700767 4.862322 4.108667 1.781899 0.000000 4.432971 4.835074 5.344150 2.679741 2.509727 3.901439 2.192633 3.502907 3.839643 2.841530 3.510195 1.107594 2.169279 5.426524 5.244784 6.013959 5.572823 6.981257 6.608868 7.257461 8.524020 2.508923 4.355415 3.799714 4.056422 4.835042 3.658333 2.521895 4.040711 4.248865 0.000000 5.177089 5.717129 5.611986 3.109962 3.409587 3.538848 2.188798 2.821459 4.169138 3.526623 3.065879 1.110905 2.171634 4.868953 6.297090 6.877279 6.911903 7.980387 8.008941 8.503428 9.816058 2.491103 3.773862 2.587216 4.615620 5.121165 4.327169 3.728254 3.099216 4.047049 1.788639 0.000000 8.498562 9.738899 8.565541 5.783251 6.986897 2.193268 4.114261 2.840992 2.843961 3.992016 3.513169 5.056047 4.741143 1.106270 8.622119 8.358150 9.337830 8.855003 9.774873 9.552880 10.326931 4.840885 2.576445 3.352540 3.534568 2.483591 4.218011 4.952661 3.762162 3.818318 5.980250 5.481278 0.000000 7.849816 9.140165 7.630907 5.200818 6.497435 2.199974 4.293110 2.892244 3.557008 4.636763 2.783183 4.754105 4.205884 1.106868 8.246167 7.948459 9.172878 8.655180 9.778841 9.548777 10.489536 5.111332 3.139532 2.858673 4.058919 3.714526 5.184322 5.488918 2.532994 3.107655 5.808943 4.923162 1.788607 0.000000 7.500145 8.908192 7.381865 4.961088 6.287703 2.197065 4.593441 3.552815 2.870635 4.341874 2.812774 5.062931 4.226006 1.106614 7.490571 7.014690 8.348609 7.483283 8.732454 8.337612 9.114942 5.564216 3.802791 3.984540 2.999887 2.867330 4.901373 5.030400 3.145582 2.604909 5.952874 5.575177 1.787404 1.785863 0.000000 2.406490 2.719176 3.345064 2.091345 1.045236 5.207108 4.269506 5.237824 5.314656 4.759861 4.144754 2.786589 2.685804 6.589895 3.769787 4.712285 4.323753 5.924683 5.622903 6.325770 7.775925 4.744391 6.257768 5.302843 5.124112 6.409022 5.720975 4.230483 4.499918 4.505139 2.290343 3.009286 7.399198 6.827977 6.866210 0.000000 2.926570 4.407850 2.624864 3.622547 3.880148 6.374218 7.121099 7.465396 6.291681 6.812457 5.142222 6.123731 4.794018 7.073926 2.171522 1.094325 3.455261 2.199527 3.930419 3.469497 4.752128 8.075284 8.416159 7.746767 5.385993 7.135559 7.826943 6.296817 5.649522 4.375102 6.120560 6.705779 8.031674 7.425355 6.581990 4.762272 0.000000 2.930315 2.707493 4.416189 4.605415 3.571993 7.742776 7.108051 8.231504 7.121119 6.697258 6.870762 6.095164 5.673262 9.020048 2.174625 3.456081 1.094586 3.930061 2.195821 3.468692 4.745556 7.623684 9.093470 8.686577 6.426111 8.010875 7.458843 5.696620 7.610624 6.688010 5.340891 6.770789 9.745584 9.589918 8.906275 4.067032 4.341997 0.000000 4.991629 6.209713 5.077044 5.541802 5.775696 7.597700 8.499893 8.862531 7.099294 7.753898 6.734830 7.820936 6.558680 8.128939 3.403644 2.170769 3.931769 1.095878 3.439233 2.179071 2.759133 9.462644 9.642670 9.377838 6.019576 7.679952 8.588965 7.157417 7.452735 5.837313 7.741430 8.613929 8.911754 8.702570 7.422244 6.765670 2.530514 5.025866 0.000000 4.991373 5.139877 6.194262 6.228409 5.571576 8.778881 8.488903 9.517404 7.845569 7.653655 8.132453 7.797766 7.226163 9.871188 3.404415 3.932725 2.169286 3.439120 1.096206 2.181407 2.753051 9.079799 10.240040 10.168202 6.967915 8.501708 8.255845 6.635989 9.030950 7.725566 7.139516 8.663388 10.484978 10.611405 9.546607 6.293193 5.026520 2.526211 4.345927 0.000000 6.675899 7.173614 7.442826 7.759128 7.449473 9.942516 10.192829 10.969094 8.996550 9.193911 9.329360 9.619721 8.767445 10.738799 4.835318 4.583422 4.141646 3.383792 2.767144 2.180034 1.104549 10.931707 11.640896 11.662740 7.968889 9.480777 9.780601 8.307222 10.227805 8.661747 9.159858 10.532707 11.337330 11.505522 10.166419 8.321906 5.530612 4.879899 3.680445 2.606565 0.000000 6.655456 7.406511 7.437793 7.081229 7.006406 8.705527 9.112477 9.791264 7.646471 7.964395 8.298876 8.760690 7.906772 9.410251 4.810892 4.412292 4.283299 3.168087 2.991333 2.173222 1.107125 9.883693 10.361836 10.573686 6.614967 8.001580 8.473968 7.163907 9.271273 7.623795 8.408715 9.755302 9.911530 10.256918 8.810990 7.959303 5.295244 5.105819 3.338471 3.034968 1.779243 0.000000 6.679524 7.541023 7.125940 7.422679 7.421666 9.310771 9.977277 10.517412 8.482247 8.978070 8.683983 9.453549 8.391388 9.891727 4.836980 4.086556 4.636545 2.681274 3.456463 2.180765 1.103158 10.841864 11.182941 11.185163 7.393061 8.907455 9.625804 8.242426 9.535929 7.864473 9.193127 10.360432 10.516794 10.619265 9.183453 8.391210 4.799383 5.607509 2.442223 3.796451 1.787155 1.782130 0.000000 C16H22N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:21,14,18,19,16,17,10,9,12,8,11,20,7,13,15,6,4,5,2,3,1/E:(3,4)(5,6)(19,20)/CRV:3.3,4.3,5.3,6.3,12.3,14.3,15.3,17.2,19.1,20.1/rA:43SO1O1N2NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s6s7;s6;s7s9;s6;s7;s4s11s12;s6;s1;s15;s15;s16;s17;s18s19;s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s5;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4098660 0.1487665 0.1280613 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= 15225 NPrTT= 75972 LenC2= 13005 LenP2D= 40047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1278.72833165501 -1278.21159875063 0.516732904381 -1278.77874005929 -0.567141308658 -1278.74504474827 0.033695311020 -1279.25015400160 -0.505109253337 -1279.33753603301 -0.087382031406 -1279.46743630576 -0.129900272750 -1279.47254569013 -0.005109384368 -1279.47897390527 -0.006428215142 -1279.47944329248 -0.000469387207 -1279.47952474865 -0.000081456177 -1279.47954389031 -0.000019141660 -1279.47972097771 -0.000177087401 -1279.47971791041 0.000003067300 -1279.47972193035 -0.000004019933 -1279.47972210577 -0.000000175423 -1279.47972255554 -0.000000449772 -1279.47972261737 -0.000000061831 -1279.47972262362 -0.000000006249 -1279.47972262398 -0.000000000363 -1279.47972262409 -0.000000000105 -1279.47972262410 -0.000000000016 -1279.47972262 22 1.273984000053e+03 -6.633352491733e+03 2.261858412850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630126. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.79D+02 1.29D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.06D+02 3.81D+00. 129 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.62D-01 1.09D-01. 129 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.73D-04 1.90D-03. 81 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.12D-08 2.55D-05. 7 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 4.22D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.13D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 607 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.669 11.957 217.478 -12.013 7.926 191.022 426.659 1.025 400.393 -32.418 25.293 432.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4109.399S 2018-04-21T19:47:32.000+02:00 -88.28703 -18.76323 -18.76104 -14.05758 -14.03524 -9.95597 -9.95100 -9.93875 -9.93257 -9.93162 -9.92499 -9.92464 -9.91484 -9.91107 -9.91091 -9.90663 -9.89972 -9.89378 -9.89313 -9.88995 -9.88520 -7.87877 -5.89876 -5.89679 -5.89578 -0.96971 -0.92059 -0.87528 -0.80548 -0.79377 -0.75035 -0.72943 -0.70426 -0.69864 -0.66893 -0.65675 -0.63478 -0.62177 -0.60240 -0.57730 -0.57234 -0.53970 -0.53271 -0.50322 -0.48202 -0.47945 -0.46409 -0.44262 -0.43902 -0.42430 -0.42343 -0.40923 -0.40183 -0.39718 -0.39510 -0.38891 -0.38872 -0.38633 -0.38228 -0.35950 -0.35661 -0.35500 -0.33936 -0.33915 -0.33484 -0.32867 -0.32359 -0.32012 -0.29927 -0.29429 -0.28718 -0.28064 -0.27090 -0.26792 -0.25830 -0.24840 -0.24735 -0.23901 -0.23785 -0.23591 -0.22613 -0.19967 -0.09744 -0.07247 -0.05812 -0.04180 -0.01983 0.00961 0.02255 0.06207 0.07424 0.07807 0.08021 0.08481 0.09396 0.10119 0.10266 0.11728 0.12125 0.12501 0.12526 0.12987 0.13573 0.14074 0.14318 0.14547 0.15130 0.15399 0.16031 0.16349 0.16705 0.16906 0.17074 0.17572 0.17672 0.18875 0.18950 0.19628 0.19842 0.20790 0.21443 0.22436 0.23399 0.23647 0.24649 0.25383 0.25596 0.27224 0.27471 0.27783 0.28433 0.28738 0.30000 0.30306 0.31053 0.31910 0.32456 0.32797 0.33336 0.33764 0.33807 0.34597 0.35093 0.35809 0.36026 0.36963 0.37845 0.38102 0.38449 0.39188 0.39724 0.40351 0.40793 0.40866 0.41424 0.42425 0.43062 0.44405 0.45264 0.45721 0.46504 0.47885 0.47974 0.48368 0.48890 0.50500 0.51335 0.52082 0.52413 0.53588 0.54268 0.56618 0.57272 0.58424 0.59689 0.60481 0.61352 0.61838 0.62232 0.63238 0.64926 0.66704 0.67722 0.69455 0.70695 0.71677 0.73729 0.75461 0.76108 0.78766 0.79247 0.80516 0.82536 0.83113 0.84696 0.86490 0.88003 0.90547 0.92079 0.95034 0.95269 0.96849 0.97314 0.99011 0.99582 0.99944 1.01232 1.01615 1.02577 1.03416 1.04711 1.06261 1.06751 1.08375 1.08566 1.10789 1.14130 1.15259 1.16436 1.16783 1.18422 1.18844 1.20559 1.21308 1.22986 1.25411 1.25959 1.28871 1.34445 1.36961 1.37741 1.41612 1.43241 1.44166 1.49006 1.52974 1.57301 5.07923 5.08965 5.14766 7.41330 22.27517 22.41778 22.51364 22.55592 22.56907 22.58114 22.59756 22.61051 22.63866 22.65161 22.66460 22.67964 22.68484 22.68941 22.69652 22.76202 31.41099 31.52522 41.43694 41.44902 191.65508 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 S O O N N 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 0.959580 -0.544479 -0.516275 0.006014 -0.510291 0.416255 -0.119936 -0.537545 -0.505193 -0.439905 -0.565374 -0.574396 0.138158 -0.790274 -0.037139 -0.233765 -0.240597 -0.384183 -0.345887 0.453533 -0.800487 0.223076 0.218355 0.219572 0.218701 0.223768 0.221734 0.213911 0.217129 0.242599 0.239023 0.226926 0.215102 0.212436 0.217257 0.306599 0.287422 0.281268 0.242923 0.241926 0.232691 0.240418 0.229348 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 S O O N N C C C C C C C C C C C C C C C C 0.959580 -0.544479 -0.516275 0.006014 -0.203692 0.416255 0.103140 -0.099618 -0.062724 -0.004260 -0.105645 -0.108447 0.138158 -0.145479 -0.037139 0.053657 0.040671 -0.141260 -0.103961 0.453533 -0.098029 0.00000 -1.08074186e+00 2.17204067e+00 -7.73811578e-01 2.67668976e+02 1.19573874e+01 2.17477944e+02 -1.20129167e+01 7.92554561e+00 1.91022349e+02 -23.2500 -18.4248 -4.9991 -0.0010 -0.0007 0.0007 2.0118 6.4100 14.9448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.3650 -17.9627 14.2188 24.5370 42.1239 65.2387 91.5158 99.9062 123.0355 130.1784 175.3039 180.8416 192.0761 224.5675 242.7492 274.1370 279.7462 298.7109 321.0850 342.1977 353.8270 368.5411 386.4826 395.7224 408.3525 415.2461 420.8306 426.7286 463.0101 508.6105 540.1177 546.4297 583.1839 599.1668 621.8361 709.6217 718.9486 766.8367 776.4656 779.6574 804.9408 814.8467 819.3741 828.6434 849.7143 850.5482 870.8948 877.1813 916.0568 930.3555 945.6930 951.4679 964.3287 970.2831 976.2443 984.0493 987.4979 997.3253 1008.7728 1031.6665 1047.5655 1049.2326 1055.5135 1079.2680 1117.4019 1118.6040 1135.5012 1150.7456 1176.7699 1184.3124 1192.4868 1217.9969 1237.9461 1248.1465 1258.7209 1268.6496 1270.4926 1284.5283 1295.2761 1297.1761 1301.0876 1315.1419 1336.1427 1349.6836 1382.1721 1384.8747 1392.3577 1398.4884 1440.7595 1445.6560 1465.0408 1467.4036 1470.6609 1471.8127 1473.7649 1474.3602 1474.5718 1487.1304 1595.7001 1597.2304 1598.5567 2950.5121 2954.5200 2964.8305 2980.0309 2980.3348 2991.1249 3005.3050 3020.0338 3031.0349 3042.8472 3044.7263 3050.3906 3058.7220 3061.2668 3061.6263 3071.3582 3091.6958 3134.0160 3138.8411 3163.7970 3168.5771 3242.6919 2.4005 1.1786 4.5517 3.7624 3.8728 6.0357 4.6207 2.7316 4.2019 6.0543 6.2160 2.4907 1.3894 7.9787 2.6418 3.2983 3.1570 3.6547 3.5101 3.1509 2.3437 2.9035 2.7320 7.1719 2.8785 4.1258 3.5881 2.8713 2.5278 3.0660 4.0575 3.7615 4.6105 3.7264 6.9545 3.2715 4.6569 2.8546 4.8119 1.5054 4.4218 3.2768 3.5655 1.4024 1.6708 1.5802 1.7228 2.2721 1.9718 1.7946 5.4928 2.2181 1.3483 2.2149 2.1208 1.3943 1.5696 3.8571 2.3181 1.4289 1.7829 1.5892 2.4641 1.2672 1.3517 1.2891 1.6232 1.4782 1.5376 1.1439 1.5196 3.0109 1.6080 1.5405 1.9025 1.6173 1.4281 1.4866 1.6799 1.2638 1.6948 1.4954 2.0227 1.4682 5.6934 1.2132 2.8569 1.2707 1.0822 1.0860 1.0911 1.0759 1.0690 1.0545 1.1520 1.0598 2.1119 1.0933 6.4907 6.9627 8.4081 1.0646 1.0624 1.0361 1.0387 1.0597 1.0595 1.0640 1.0982 1.0863 1.1020 1.1033 1.0966 1.0982 1.0956 1.0996 1.1038 1.0996 1.0894 1.0897 1.0956 1.0963 1.0742 0.0005 0.0002 0.0005 0.0013 0.0040 0.0151 0.0228 0.0161 0.0375 0.0604 0.1126 0.0480 0.0302 0.2371 0.0917 0.1460 0.1456 0.1921 0.2132 0.2174 0.1729 0.2324 0.2404 0.6617 0.2828 0.4191 0.3744 0.3081 0.3193 0.4673 0.6974 0.6617 0.9239 0.7882 1.5844 0.9706 1.4182 0.9890 1.7093 0.5392 1.6880 1.2819 1.4104 0.5674 0.7108 0.6736 0.7698 1.0301 0.9749 0.9152 2.8943 1.1831 0.7387 1.2286 1.1909 0.7955 0.9018 2.2604 1.3898 0.8960 1.1527 1.0308 1.6175 0.8697 0.9944 0.9504 1.2331 1.1533 1.2545 0.9453 1.2731 2.6317 1.4519 1.4140 1.7760 1.5337 1.3582 1.4452 1.6606 1.2529 1.6904 1.5239 2.1276 1.5757 6.4083 1.3709 3.2632 1.4643 1.3235 1.3372 1.3798 1.3650 1.3623 1.3458 1.4742 1.3573 2.7056 1.4246 9.7375 10.4656 12.6592 5.4606 5.4639 5.3658 5.4348 5.5456 5.5850 5.6623 5.9014 5.8800 6.0116 6.0260 6.0118 6.0535 6.0493 6.0727 6.1350 6.1928 6.3046 6.3254 6.4610 6.4849 6.6547 0.4913 1.0239 0.6982 0.0490 0.5253 0.6821 1.3680 0.4520 0.8931 1.3801 0.0821 4.7145 0.7877 16.0405 1.3488 8.1261 10.2408 0.2633 9.8900 8.3170 4.7507 8.2591 3.9762 34.3780 1.0946 21.0211 37.8538 21.3946 2.7224 74.6401 4.9565 1.8368 7.7112 58.3945 0.1345 0.8470 9.7553 30.4425 8.9772 6.7794 106.9922 7.1680 50.3243 29.2865 19.6488 20.7297 0.7308 0.7798 5.1327 21.0985 52.9447 9.1996 1.8255 0.3107 12.8833 0.2956 3.4329 1.9185 2.1920 1.3410 3.6665 15.9031 26.7522 1.3757 3.8903 8.4689 4.3656 1.8096 2.5068 11.3354 0.4453 5.6593 7.2706 5.1168 2.3902 3.0392 3.6160 16.9274 3.5372 2.4643 5.0936 7.0204 17.1144 6.0343 1.5736 11.5884 10.4931 15.1216 8.9145 10.7312 10.0961 5.8154 14.5906 12.5069 18.6624 6.0920 19.8784 9.3409 7.7838 10.8381 35.4528 14.1732 24.1663 37.0417 29.4947 48.3530 32.0016 48.9846 12.3918 71.7243 14.1692 4.4377 6.5183 46.1610 18.9939 25.5004 99.7705 15.3728 13.2379 10.0155 2.1998 7.4992 10.6822 16 8 8 7 7 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 0.00 -0.01 -0.03 0.02 0.01 -0.04 0.00 -0.04 -0.04 0.03 0.03 -0.04 0.00 -0.01 -0.03 0.04 0.04 -0.01 -0.06 -0.08 0.06 0.00 -0.02 0.08 -0.01 -0.02 -0.10 -0.09 -0.09 -0.06 0.07 0.08 -0.01 -0.02 -0.04 0.06 0.03 0.03 0.00 0.09 0.11 -0.02 -0.01 0.00 0.00 -0.02 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