Gaussian 09 GINC-KIMIK2063 CBGUSER 000264721 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.27589999999975 0 1 AuxInfo=1/0/N:25,11,12,16,17,9,10,21,22,19,20,14,15,24,8,23,18,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:50SO1O1O1NN2NCCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s9;s10s11;s5s6s8;s5;s5;s14;s15s16;s1;s18;s18;s19;s20;s7s21s22;s4s7;s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21038.inp" -scrdir="/scratch/" chk=000264721.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264721 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 25 25 2 3 6 18 24 13 14 15 13 23 24 47 9 10 13 26 11 27 28 12 29 30 12 31 32 33 34 16 35 36 17 37 38 17 39 40 41 42 19 20 21 43 22 44 23 45 23 46 25 48 49 50 1.4586 1.4563 1.6919 1.7204 1.2108 1.4338 1.5054 1.4972 1.2926 1.4246 1.4228 1.0235 1.5448 1.545 1.5344 1.1183 1.5407 1.1066 1.1002 1.5395 1.1004 1.1074 1.5429 1.1026 1.1028 1.1031 1.1025 1.5465 1.1107 1.1048 1.5386 1.1137 1.1092 1.5411 1.1034 1.1017 1.0997 1.113 1.3998 1.4001 1.3933 1.0966 1.3917 1.0976 1.4069 1.096 1.4155 1.0863 1.5019 1.0984 1.1047 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 2 3 3 6 13 13 14 1 23 23 24 9 9 9 10 10 13 8 8 8 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 5 5 6 5 5 5 16 16 35 5 5 5 17 17 37 14 14 14 17 17 39 15 15 15 16 16 41 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 7 7 21 4 4 7 24 24 24 48 48 49 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 6 18 6 18 18 14 15 15 13 24 47 47 10 13 26 13 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 6 8 8 16 35 36 35 36 36 17 37 38 37 38 38 17 39 40 39 40 40 16 41 42 41 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 21 22 22 7 25 25 48 49 50 49 50 50 117.567 108.2012 109.2381 108.2778 109.9956 102.474 116.1924 121.5867 105.3228 136.5853 126.334 115.643 118.0229 104.929 112.0061 109.3217 113.0016 107.9034 109.4931 105.5881 110.4584 111.8645 110.1792 111.9351 106.8675 105.344 111.5016 110.7676 112.3535 110.291 106.6545 107.1858 110.718 110.8739 111.0794 110.6282 106.4047 107.0551 110.8316 110.8063 110.616 111.2145 106.3706 129.9023 111.5578 118.3536 106.6896 107.1854 112.4405 111.0685 111.8194 107.5791 106.2051 106.2139 113.9499 110.9477 114.0772 105.2369 106.2475 111.1468 110.9039 110.5412 111.3865 106.683 105.1967 111.8052 110.5516 112.2413 110.6225 106.502 120.336 119.8098 119.854 120.6285 120.0559 119.3136 120.5484 119.8068 119.6428 119.3566 120.1204 120.523 119.3045 119.7078 120.9876 122.5801 117.1119 120.3077 122.3444 124.2718 113.3837 112.7465 109.6869 112.6832 106.6538 108.0993 106.6179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2 3 18 2 2 3 3 6 6 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 1 1 24 24 47 47 23 23 47 47 10 10 10 13 13 13 26 26 26 9 9 9 13 13 13 26 26 26 9 9 10 10 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 1 1 20 20 1 1 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 6 6 6 18 18 18 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 13 23 23 23 23 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 13 13 13 19 20 19 20 19 20 6 8 6 8 16 35 36 16 35 36 17 37 38 17 37 38 5 8 21 22 21 22 4 25 4 25 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 5 6 5 6 5 6 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 17 39 40 17 39 40 17 39 40 16 41 42 16 41 42 16 41 42 15 41 42 15 41 42 15 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 7 22 7 22 7 21 7 21 48 49 50 48 49 50 58.8762 -69.5603 174.2152 -164.8551 14.977 -34.4197 145.4124 80.5608 -99.6072 -123.2981 61.8332 7.106 -167.7627 110.2091 -130.7419 -12.7228 -27.524 91.525 -150.4559 -101.7721 140.0482 24.6665 33.1162 -85.0636 159.5548 11.5322 -173.8916 -1.1093 179.0816 178.801 -1.0081 -0.4436 179.6225 179.648 -0.2859 -29.88 89.2187 -151.8738 -152.8323 -33.7337 85.1738 85.6272 -155.2741 -36.3667 31.0479 153.1868 -88.204 153.3562 -84.505 34.1042 -85.4387 36.7001 155.3093 -113.9105 70.5611 127.8322 -47.6962 7.5314 -167.997 17.3318 138.629 -103.506 -101.9519 19.3453 137.2102 139.2802 -99.4226 18.4423 -20.3835 100.3329 -141.8154 -141.9705 -21.2541 96.5976 99.1851 -140.0985 -22.2468 1.9004 -118.9529 123.0745 -119.1687 119.9779 2.0054 122.8938 2.0404 -115.9321 11.4586 -108.8457 132.6498 -105.0323 134.6634 16.1589 134.7776 14.4733 -104.0312 -25.6404 -147.7218 93.8065 89.3591 -32.7223 -151.194 -152.0021 85.9165 -32.5552 8.4882 130.2866 -110.9114 129.1839 -109.0177 9.7842 -112.3928 9.4056 128.2075 179.9737 0.4976 0.1417 -179.3344 -179.8641 -0.3915 -0.0312 179.4414 -0.0734 -179.9986 179.4066 -0.5186 -0.1433 179.7968 -179.6168 0.3233 -179.9068 -0.1035 0.0182 179.8214 -179.9749 0.2114 0.0858 -179.728 -118.6832 0.006 118.6099 61.2492 179.9384 -61.4577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104795 LenC2= 17166 LenP2D= 51599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.24D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00032 0.00169 0.00246 0.00337 0.00410 0.00568 0.00779 0.00856 0.01324 0.01364 0.01440 0.01722 0.01851 0.01905 0.01959 0.01994 0.02049 0.02058 0.02077 0.02137 0.02139 0.02152 0.02208 0.02320 0.02888 0.03519 0.03914 0.04076 0.04198 0.04312 0.04570 0.04696 0.04876 0.04989 0.05075 0.05129 0.05289 0.05332 0.05418 0.05641 0.05752 0.06090 0.06224 0.06620 0.06672 0.06771 0.06819 0.06883 0.07086 0.07199 0.07333 0.07356 0.07586 0.08261 0.08657 0.08774 0.09281 0.09316 0.09997 0.11291 0.11429 0.11933 0.12550 0.13457 0.14521 0.15620 0.15856 0.15912 0.15981 0.16007 0.16012 0.16178 0.16612 0.16991 0.18138 0.19676 0.20215 0.20345 0.20977 0.21901 0.22006 0.23037 0.23164 0.23475 0.23990 0.24678 0.24980 0.25402 0.25645 0.26294 0.26462 0.26797 0.27141 0.27401 0.27813 0.28432 0.28454 0.29269 0.29610 0.30623 0.31562 0.31833 0.31969 0.32251 0.32451 0.32600 0.32919 0.33044 0.33106 0.33293 0.33351 0.33352 0.33390 0.33440 0.33500 0.33550 0.33586 0.33678 0.33767 0.33893 0.33941 0.33971 0.34059 0.34099 0.34333 0.35275 0.35443 0.37087 0.40756 0.41310 0.41796 0.43941 0.44488 0.44991 0.45939 0.47308 0.50505 0.54453 0.57891 0.61932 0.64021 0.96794 1.16719 RFO step: Lambda=-6.55837094D-09. 1 2 0.00109461 0.00000090 0.00000100 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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2.08799 2.09210 2.08663 2.91979 2.08654 2.09291 2.91312 2.08993 2.08710 2.92353 2.08421 2.08848 2.08295 2.08940 2.65052 2.65247 2.66535 2.06827 2.65856 2.06782 2.68841 2.06134 2.68974 2.07357 2.88610 2.08614 2.08486 2.08602 2.07337 1.96898 1.85635 1.95371 1.87517 1.68913 2.15567 2.19531 1.93187 2.15660 2.24718 2.01080 2.02520 1.79592 1.95596 1.89834 2.02674 1.88267 1.89859 1.83417 1.89147 1.96728 1.92990 1.96403 1.87645 1.79565 1.96313 1.90372 1.97807 1.94579 1.87706 1.85095 1.92298 1.94698 1.93891 1.93871 1.86656 1.83470 1.92091 1.95608 1.92221 1.96187 1.86881 2.29062 2.04695 1.94427 1.81783 1.93887 1.92501 1.95063 1.94191 1.88967 1.80956 1.91944 1.92662 1.95808 1.96938 1.88057 1.80526 1.95128 1.92052 1.97812 1.91995 1.88796 1.80129 1.94820 1.92720 1.97173 1.92712 1.88794 2.07611 2.06124 2.14528 2.07784 2.09632 2.10876 2.06032 2.09628 2.12626 2.08374 2.11632 2.08312 2.10349 2.08512 2.09458 2.14394 2.04355 2.09564 2.15763 2.12668 1.99887 1.99216 1.90014 1.90061 1.89964 1.89747 1.87008 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-3.11125 0.00350 -0.00611 3.10863 -0.00035 -3.14129 3.11635 -0.02459 -0.00308 3.13655 -3.11734 0.02229 -3.13801 -0.00851 0.00294 3.13244 3.14051 0.01033 0.00089 -3.12930 -3.09291 -0.96682 1.06663 0.05293 2.17902 -2.07072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.006310 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.037882e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 25 25 2 3 6 18 24 13 14 15 13 23 24 47 9 10 13 26 11 27 28 12 29 30 12 31 32 33 34 16 35 36 17 37 38 17 39 40 41 42 19 20 21 43 22 44 23 45 23 46 25 48 49 50 1.6444 1.6417 1.8626 1.8754 1.265 1.3705 1.4999 1.501 1.3457 1.4227 1.3999 1.0223 1.5652 1.5482 1.5392 1.107 1.5643 1.1051 1.1052 1.5486 1.1042 1.1031 1.565 1.1046 1.1049 1.1071 1.1042 1.5451 1.1041 1.1075 1.5416 1.1059 1.1044 1.5471 1.1029 1.1052 1.1022 1.1057 1.4026 1.4036 1.4104 1.0945 1.4069 1.0942 1.4226 1.0908 1.4233 1.0973 1.5273 1.1039 1.1033 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 2 2 2 3 3 6 13 13 14 1 23 23 24 9 9 9 10 10 13 8 8 8 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 5 5 6 5 5 5 16 16 35 5 5 5 17 17 37 14 14 14 17 17 39 15 15 15 16 16 41 1 1 19 18 18 21 18 18 22 19 19 23 20 20 23 7 7 21 4 4 7 24 24 24 48 48 49 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 6 18 6 18 18 14 15 15 13 24 47 47 10 13 26 13 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 6 8 8 16 35 36 35 36 36 17 37 38 37 38 38 17 39 40 39 40 40 16 41 42 41 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 21 22 22 7 25 25 48 49 50 49 50 50 118.7927 112.8222 106.3587 111.9318 107.4431 96.7809 123.5114 125.7824 110.6874 123.5645 128.7535 115.2106 116.0357 102.9083 112.0658 108.7655 116.124 107.8647 108.7796 105.099 108.3805 112.7079 110.5736 112.5281 107.5101 102.8764 112.4788 109.0787 113.3389 111.484 107.5486 106.0512 110.1722 111.5626 111.0797 111.0887 106.9464 105.1102 110.0572 112.0826 110.1354 112.4087 107.0774 131.242 117.2819 111.3991 104.1542 111.0892 110.2951 111.7629 111.2626 108.2703 103.6804 109.9748 110.387 112.191 112.8383 107.7476 103.4327 111.8004 110.0374 113.3387 110.0044 108.1728 103.2062 111.6235 110.4214 112.9719 110.415 108.1712 118.9532 118.0992 122.9154 119.0513 120.1121 120.8213 118.048 120.1066 121.827 119.3899 121.2567 119.3534 120.5207 119.4684 120.0107 122.8377 117.0876 120.0712 123.6231 121.8519 114.5245 114.1399 108.8707 108.8968 108.8421 108.7165 107.1486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2 3 18 2 2 3 3 6 6 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 1 1 24 24 47 47 23 23 47 47 10 10 10 13 13 13 26 26 26 9 9 9 13 13 13 26 26 26 9 9 10 10 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 1 1 20 20 1 1 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 4 4 4 7 7 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 6 6 6 18 18 18 18 18 18 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 13 23 23 23 23 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 13 13 13 19 20 19 20 19 20 6 8 6 8 16 35 36 16 35 36 17 37 38 17 37 38 5 8 21 22 21 22 4 25 4 25 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 5 6 5 6 5 6 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 17 39 40 17 39 40 17 39 40 16 41 42 16 41 42 16 41 42 15 41 42 15 41 42 15 41 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 7 22 7 22 7 21 7 21 48 49 50 48 49 76.6992 -60.4188 -172.338 -156.7574 21.2391 -28.5589 149.4376 87.0118 -94.9916 174.7618 -8.7436 -6.9644 169.5302 -172.4657 -51.9961 68.0611 9.0311 129.5008 -110.442 -163.4182 76.4443 -42.3123 15.0434 -105.0941 136.1492 -4.9558 178.3901 -1.1481 179.5264 178.6946 -0.6309 -0.3581 179.3898 179.8003 -0.4518 -32.9999 85.2418 -155.8939 -158.474 -40.2323 78.632 81.2212 -160.5371 -41.6728 42.6655 164.9683 -75.7973 165.462 -72.2353 46.9991 -72.2085 50.0943 169.3287 -85.5957 91.574 156.5472 -26.2831 34.7009 -148.1294 10.8103 131.1027 -110.2727 -105.941 14.3513 132.9759 133.8198 -105.8878 12.7368 -36.0919 82.4741 -158.481 -157.8132 -39.2472 79.7977 80.6715 -160.7625 -41.7176 15.4949 -103.0185 137.6729 -104.2058 137.2808 17.9722 136.8829 18.3695 -100.9391 -29.3752 -151.6656 88.1075 -149.3914 88.3182 -31.9087 89.4395 -32.8509 -153.0778 -32.9282 -154.546 85.086 85.6917 -35.9261 -156.2941 -152.3702 86.012 -34.356 38.7751 159.4784 -79.2436 160.0332 -79.2635 42.0145 -78.7307 41.9726 163.2506 178.3466 -0.2373 0.452 -178.1319 -178.2616 0.2015 -0.3499 178.1132 -0.0211 -179.9812 178.5524 -1.4077 -0.1791 179.7093 -178.6142 1.2742 -179.7948 -0.4887 0.1661 179.4722 179.9396 0.5945 0.0518 -179.2933 -177.1924 -55.3762 61.134 3.0547 124.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.27589999999975 AuxInfo=1/0/N:25,11,12,16,17,9,10,21,22,19,20,14,15,24,8,23,18,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:50SO1O1O1NN2NCCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s9;s10s11;s5s6s8;s5;s5;s14;s15s16;s1;s18;s18;s19;s20;s7s21s22;s4s7;s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458619 0.000000 1.456298 2.492882 0.000000 6.812853 7.781544 7.081110 0.000000 3.449380 3.684994 3.682584 9.647683 0.000000 1.691886 2.555723 2.555143 7.257256 2.470669 0.000000 5.939915 6.549950 6.594835 2.309543 8.980635 6.522797 0.000000 4.106339 4.666503 4.762879 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4.106338 6.426146 4.967355 7.158706 6.493842 0.000000 2.833887 4.081599 3.140614 4.264129 5.650657 3.519548 3.769366 5.581967 6.529882 5.142997 7.195581 6.548378 4.755166 7.033385 5.761723 7.785868 7.299380 1.402600 0.000000 2.822533 3.062399 4.061754 5.391007 5.797067 3.598657 3.728729 5.756559 6.144741 5.561569 6.907417 6.748953 4.906734 7.264240 5.777282 8.029850 7.237040 1.403619 2.465164 0.000000 4.150900 5.208451 4.515489 2.904950 6.987411 4.726243 2.498650 6.648662 7.495621 5.972234 7.964152 7.234938 5.996915 8.356758 7.146820 9.171421 8.687270 2.424438 1.410439 2.850765 0.000000 4.132526 4.444308 5.189452 4.391025 7.099337 4.776871 2.427821 6.789961 7.157002 6.330872 7.700292 7.412734 6.110591 8.545844 7.151811 9.373192 8.628053 2.409652 2.828048 1.406854 2.465587 0.000000 4.664710 5.354599 5.381566 2.991535 7.621068 5.248276 1.422739 7.187671 7.774118 6.515651 8.193151 7.637374 6.582407 9.035934 7.751693 9.888870 9.278985 2.789728 2.445958 2.457443 1.422649 1.423345 0.000000 7.087240 7.877517 7.554732 1.265022 9.933597 7.549113 1.399931 9.256575 9.895687 8.313430 10.055583 9.277396 8.836664 11.286885 10.145599 12.188435 11.685350 5.235000 4.478500 4.990467 3.072335 3.774972 2.545100 0.000000 8.493251 9.159052 9.031843 2.443761 11.356102 8.937582 2.463186 10.589964 11.119702 9.597523 11.184871 10.443004 10.231985 12.712791 11.570921 13.640677 13.105520 6.622364 5.971741 6.187648 4.575967 4.851610 3.846726 1.527263 0.000000 4.938261 5.799655 5.365155 9.876637 2.617706 3.254825 9.352105 1.106972 2.188616 2.161883 2.884404 2.720820 2.165981 2.484918 4.115376 4.002511 4.722821 5.964022 6.350425 6.756685 7.456315 7.799822 8.114842 10.113388 11.475613 0.000000 4.501257 4.682783 5.748159 9.507177 3.478581 2.967435 8.299495 2.182207 1.105115 2.867060 2.209842 3.142834 2.657074 4.073168 4.528377 5.393429 5.311174 5.212630 6.109571 5.358808 7.026605 6.378377 7.141615 9.351011 10.530140 3.069718 0.000000 5.522484 5.732635 6.450374 10.950627 3.291995 3.951712 9.924489 2.237595 1.105172 3.404423 2.234567 3.359916 3.017625 3.170817 4.507319 4.510862 4.827409 6.580804 7.384456 6.933300 8.429733 8.032010 8.718910 10.912996 12.149548 2.460588 1.782589 0.000000 4.757000 6.046397 5.176243 7.808641 4.119686 3.130162 7.603785 2.218858 3.428968 1.104193 3.446581 2.229865 3.017069 4.620968 5.406437 6.009770 6.481493 5.016802 4.960631 5.865900 5.776730 6.565401 6.527259 8.152106 9.485653 2.471371 3.911955 4.295854 0.000000 4.087909 5.108342 5.040628 7.302754 4.129941 2.417076 6.604910 2.174882 2.781067 1.103089 2.899307 2.205960 2.778718 4.966479 5.279164 6.370918 6.480805 4.100712 4.397905 4.600634 5.124092 5.292977 5.527535 7.376173 8.631421 3.067673 2.779168 3.853974 1.780604 0.000000 6.446277 6.845680 7.638756 9.994127 5.448315 4.737271 8.941008 3.309856 2.204302 3.106721 1.104583 2.216511 4.491825 5.718694 6.707338 7.191034 7.422840 6.719926 7.349654 6.769335 7.983217 7.448090 8.023714 9.834964 10.860126 3.898645 2.347885 2.882222 4.133427 3.177722 0.000000 7.083799 7.576387 8.019234 11.138673 5.247711 5.273261 10.303714 3.173504 2.222253 3.338770 1.104912 2.216873 4.588351 5.047305 6.641748 6.512598 7.081005 7.688649 8.238838 7.985219 9.035767 8.801088 9.293867 11.130808 12.251525 3.231987 3.023178 2.404600 4.177838 3.934208 1.775503 0.000000 6.709605 7.680154 7.330467 9.838034 5.210385 4.871212 9.474354 2.848883 3.114887 2.190854 2.206325 1.107102 4.337264 5.145615 6.693802 6.661006 7.394543 7.098482 7.251799 7.685716 7.977613 8.370186 8.505319 10.062367 11.252865 2.701143 3.971478 3.735702 2.464367 3.096838 3.034544 2.366894 0.000000 6.543567 7.457576 7.428991 8.791967 5.865284 4.782684 8.270389 3.395327 3.379398 2.214303 2.232955 1.104196 4.705359 6.186919 7.239658 7.724588 8.167484 6.506721 6.670086 6.845239 7.151220 7.311188 7.453612 8.871972 9.937532 3.793364 3.800634 4.296664 2.733669 2.477646 2.404702 2.861015 1.778455 0.000000 5.258526 5.971275 5.221215 11.004503 2.158879 4.106922 10.549504 2.847522 3.759467 4.096026 4.776880 4.787046 2.821462 1.104147 3.281175 2.207142 3.365377 6.724216 7.134513 7.671391 8.419578 8.873428 9.211091 11.320482 12.762602 2.074697 4.478642 3.514269 4.144887 4.872186 5.774136 4.921615 4.612707 5.860502 0.000000 5.374847 5.627017 5.760020 11.607337 2.151460 4.214373 10.796682 2.925319 3.060573 4.445218 4.317135 4.905084 2.910578 1.107521 3.146226 2.203406 2.935517 6.912705 7.632329 7.587463 8.902949 8.858660 9.454590 11.735887 13.111223 2.541236 3.635078 2.389004 4.909667 5.056556 5.161943 4.383931 4.955212 5.984612 1.792340 0.000000 2.942329 3.359934 2.423138 9.585143 2.147148 3.347117 8.932463 4.417959 5.351829 5.467665 6.765743 6.779111 2.993005 3.100115 1.105946 2.904132 2.210738 4.758350 5.355453 5.749265 6.762830 7.071130 7.513142 9.813790 11.276846 4.568772 5.313863 5.392521 5.506866 5.560297 7.412571 7.367986 7.098726 7.643278 3.651443 3.981680 0.000000 2.661230 2.284115 3.122508 9.714645 2.151227 3.020233 8.645583 4.216877 4.662362 5.372745 6.184930 6.542178 2.797521 3.312281 1.104446 3.379407 2.217621 4.480827 5.481421 5.083425 6.810669 6.486449 7.240235 9.715719 11.086631 4.659067 4.332270 4.646219 5.751159 5.279238 6.634935 6.830115 7.064589 7.364549 4.192034 3.753814 1.785379 0.000000 6.405763 6.513576 6.287340 13.012755 3.342892 5.815367 12.319907 5.089009 5.465095 6.561358 6.732026 7.188846 4.616255 2.206677 3.404780 1.102918 2.227502 8.191028 8.856091 9.001365 10.233659 10.353714 10.916580 13.232292 14.672586 4.574685 5.922994 4.780837 6.785210 7.160521 7.588351 6.733525 7.107630 8.280434 2.761765 2.426997 3.962168 4.252296 0.000000 5.564770 5.998875 5.061092 11.874599 2.887920 5.184108 11.419160 4.863573 5.713169 6.150648 6.974779 7.069083 4.133325 2.186056 2.812089 1.105175 2.187375 7.315774 7.772117 8.328047 9.165360 9.635158 10.014687 12.217857 13.705132 4.361704 6.150298 5.344417 6.120716 6.714419 7.878159 7.170253 6.983897 8.116563 2.401134 3.075992 2.871528 3.883606 1.788340 0.000000 5.092072 4.867611 4.777177 11.977283 3.343382 5.345205 11.165398 5.798758 6.326236 7.166344 7.830660 8.203382 4.635493 3.406273 2.200833 2.222475 1.102248 6.963316 7.725987 7.734572 9.120231 9.120576 9.746468 12.133733 13.561971 5.723447 6.356420 5.928820 7.363873 7.408408 8.504027 8.178448 8.413921 9.190703 4.225312 3.985212 2.448382 2.754682 2.738756 2.467551 0.000000 5.040818 4.606475 5.282349 12.051150 2.854964 4.887930 11.005399 4.992481 5.114112 6.474388 6.636795 7.294642 4.050665 2.828896 2.188226 2.192994 1.105666 6.857269 7.811814 7.413672 9.159397 8.815447 9.605917 12.076591 13.446237 5.020723 5.088340 4.559661 6.919243 6.706142 7.220897 6.921174 7.585691 8.282519 3.893718 2.922280 3.092681 2.432930 2.480994 3.090788 1.788177 0.000000 2.942598 4.415109 2.713064 4.720718 5.375013 3.545729 4.674786 5.446789 6.603025 5.057758 7.298280 6.533351 4.594728 6.667204 5.500374 7.353275 7.001104 2.169212 1.094479 3.447148 2.183823 3.922003 3.445991 5.177791 6.701914 6.056846 6.346708 7.408900 4.678067 4.515103 7.607334 8.281109 7.094090 6.750391 6.655509 7.384673 4.943378 5.419975 8.441266 7.200940 7.379181 7.646138 0.000000 2.922767 2.586199 4.361208 6.435385 5.642097 3.682351 4.617207 5.757244 5.917462 5.784238 6.791162 6.882859 4.866534 7.088719 5.528522 7.800560 6.885935 2.169880 3.446731 1.094248 3.944417 2.190957 3.460287 5.944199 7.037991 6.785618 5.014196 6.597976 6.254131 4.857247 6.592959 7.832144 7.856291 7.051995 7.633250 7.302656 5.667438 4.688166 8.706866 8.220890 7.394495 6.913760 4.333894 0.000000 5.019058 6.190024 5.131824 2.183482 7.693141 5.511096 2.739803 7.276288 8.229336 6.476946 8.597547 7.708589 6.708687 8.997835 7.898264 9.811152 9.428107 3.423750 2.185365 3.941428 1.090815 3.448954 2.176057 2.775651 4.292029 7.997044 7.856453 9.185655 6.120476 5.712256 8.661366 9.643509 8.361263 7.564539 8.950475 9.599736 7.424550 7.664025 10.883995 9.708713 9.834271 9.976841 2.537318 5.035134 0.000000 4.990725 5.026629 6.152927 4.898591 7.869240 5.586955 2.639061 7.502417 7.677989 7.053657 8.162624 8.002548 6.885848 9.303104 7.902619 10.138360 9.327346 3.407150 3.925312 2.168438 3.459393 1.097285 2.189125 4.035794 4.808248 8.554878 6.809928 8.531769 7.393323 5.979745 7.775492 9.252500 9.014309 7.832283 9.691129 9.524192 7.911893 7.146570 11.078549 10.477249 9.830161 9.409546 5.019192 2.523932 4.353690 0.000000 6.548541 6.954651 7.386827 3.222847 9.480465 7.069162 1.022328 8.873823 9.236209 8.105591 9.485457 9.010793 8.397593 10.891027 9.615693 11.787928 11.114896 4.707119 4.521502 3.933855 3.377871 2.529610 2.075675 2.064304 2.526883 9.859106 8.506533 10.200857 8.215562 7.050689 9.111392 10.580512 9.943310 8.643435 11.104066 11.204406 9.460232 8.997974 12.783434 11.988003 11.597242 11.333003 5.504309 4.643595 3.743605 2.290405 0.000000 8.628055 9.118216 9.329145 3.366724 11.518352 9.079365 2.574339 10.747491 11.133969 9.807601 11.203664 10.595498 10.389494 12.897133 11.709272 13.834614 13.225049 6.759140 6.325391 6.102094 4.993536 4.704668 3.987489 2.220416 1.103936 11.693171 10.461064 12.145294 9.817707 8.786647 10.785658 12.274118 11.473999 10.076421 13.023232 13.223979 11.498320 11.138081 14.842341 13.980556 13.700949 13.479798 7.174028 6.825715 4.931619 4.414214 2.183904 0.000000 9.099830 9.867792 9.638125 2.735102 11.789352 9.356919 3.210836 10.821591 11.349925 9.707705 11.269596 10.440914 10.606495 13.087860 12.124771 14.094410 13.660907 7.243082 6.517070 6.877253 5.124058 5.573285 4.523425 2.153985 1.103255 11.672439 10.825874 12.412092 9.554562 8.781325 10.933028 12.304559 11.204795 9.844195 13.062219 13.464258 11.846813 11.698317 15.114024 14.149725 14.169544 14.013338 7.178933 7.747372 4.724592 5.561408 3.330754 1.795141 0.000000 9.047794 9.699128 9.447971 2.770620 12.017811 9.650047 3.172946 11.404034 12.003176 10.456313 12.137569 11.375016 10.953774 13.395689 12.137339 14.245085 13.670521 7.201284 6.484241 6.826809 5.095012 5.521985 4.484626 2.154786 1.103881 12.267644 11.414608 13.016603 10.289872 9.509993 11.853420 13.210959 12.161632 10.910324 13.449035 13.852916 11.767471 11.656302 15.298411 14.254973 14.055185 14.052526 7.145839 7.686458 4.707744 5.502548 3.274795 1.794241 1.775923 0.000000 0.3358461 0.0926614 0.0794481 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= 287 287 288 288 288 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104795 LenC2= 16727 LenP2D= 49950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.16D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 284 284 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1486.37061897867 -1486.30811308646 0.062505892203 -1486.88989727287 -0.581784186402 -1486.86368232994 0.026214942921 -1487.08711706401 -0.223434734069 -1487.15866123623 -0.071544172215 -1487.16360297889 -0.004941742659 -1487.16455325327 -0.000950274384 -1487.16468123828 -0.000127985007 -1487.16468853686 -0.000007298584 -1487.16472938547 -0.000040848605 -1487.16473794084 -0.000008555368 -1487.16473512508 0.000002815751 -1487.16473836087 -0.000003235788 -1487.16473846256 -0.000000101687 -1487.16473846322 -0.000000000660 -1487.16473846336 -0.000000000138 -1487.16473846337 -0.000000000008 -1487.16473846339 -0.000000000021 -1487.16473846 19 1.482674522513e+03 -8.358440353042e+03 2.951718251393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. 8.75821308e-01 -1.08419649e+00 1.89651635e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016220280 -0.103927443 0.011755649 -0.050234197 0.094668636 0.139968703 -0.013031639 0.073130085 -0.163704578 -0.012010754 -0.014844381 -0.071306703 0.024126342 0.008255333 0.012727126 0.013308895 -0.049085377 0.000794548 -0.001501684 -0.000773122 -0.005244510 -0.003153961 0.002866734 0.001880033 0.004745016 0.002158946 0.005623004 0.007841707 0.003092359 -0.005178065 0.000144214 -0.007517719 0.009637188 0.002547498 -0.009451716 -0.005522804 -0.041904866 0.002505988 -0.010845221 -0.013337361 -0.014745042 -0.008514837 -0.002408002 0.001988773 -0.012466105 -0.004104658 0.002274647 0.008709673 0.010209156 0.013143024 0.003436398 0.055309453 -0.014802688 0.007607146 -0.008476145 -0.000823576 -0.010826794 -0.010704988 0.004672668 0.014248517 0.004027919 -0.003380034 -0.013886838 0.001130060 -0.000717137 -0.005566064 0.017722896 -0.002750222 0.010436437 0.000977437 0.016947469 0.069036313 0.019090449 -0.004984634 -0.001138662 0.006750809 0.005336655 0.001695370 -0.000256402 0.001099462 -0.003207831 -0.002728615 0.000528385 0.002556579 -0.001529999 -0.000008634 -0.002677074 -0.003100582 0.002527529 0.003134124 0.000649527 -0.000456746 0.001822815 -0.001402364 -0.001243403 0.000438388 -0.001380648 -0.001159253 -0.000445283 0.001355361 -0.000846162 -0.001007539 -0.000200165 0.001647459 0.003323189 0.001711157 0.000627303 -0.004145585 -0.000204728 -0.000559750 0.003641727 -0.002456919 -0.005215849 0.004916637 0.000759555 -0.000772243 0.000142378 -0.002376930 -0.001241067 -0.000306067 -0.002642370 0.001294572 -0.002292066 -0.004583531 -0.004598815 -0.004309981 -0.000537966 0.000709561 0.001150940 -0.000674292 -0.000202625 -0.002339463 -0.002047689 0.001590585 0.004860533 0.003345822 0.000477878 0.005644023 0.001615631 -0.000782358 -0.001473201 -0.002388391 -0.002052946 0.004613655 -0.003529650 0.000792602 -0.000263520 -0.000679686 0.004606288 0.002867699 0.163704578 0.025472235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1487.26464384624 -1487.26467050407 -0.000026657828 -1487.26466907547 0.000001428602 -1487.26467062205 -0.000001546583 -1487.26467064645 -0.000000024400 -1487.26467064997 -0.000000003518 -1487.26467065261 -0.000000002643 -1487.26467065270 -0.000000000084 -1487.26467065264 0.000000000055 -1487.26467065 9 1.480841617958e+03 -8.196934400145e+03 2.872444206440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74108 1.22730 0.97878 1.00398 1.14366 0.61948 1.79784 1.79539 1.79622 0.20996 0.20983 0.20817 0.69802 0.67332 0.69946 0.60416 0.46127 0.29802 1.13284 0.85895 0.97486 1.01457 1.22941 1.11033 0.92554 0.51021 0.44006 0.35623 1.13285 0.85895 0.97536 1.01672 1.22226 1.14612 0.89518 0.50712 0.45669 0.33660 1.13252 0.85920 0.97348 0.86253 1.29081 1.03996 1.04806 0.42460 0.38585 0.23302 1.15922 0.83102 0.82326 0.69386 0.94691 0.95513 1.16151 0.08223 0.08030 0.40903 1.16019 0.82977 0.90072 0.91215 0.98630 0.80227 1.00097 0.20864 0.21617 0.37652 1.15917 0.83109 0.82660 0.74198 0.97891 1.14547 0.99042 0.16058 0.46126 0.15809 1.17434 0.81400 0.72723 0.60930 0.90838 0.83282 0.87761 0.07145 0.01652 0.06637 1.17433 0.81418 0.72539 0.64061 0.92470 0.86406 0.85494 0.25210 0.11366 0.11918 1.17430 0.81418 0.72385 0.64493 0.89449 0.84298 0.92077 0.13491 0.06847 0.25460 1.17433 0.81427 0.72468 0.61796 0.90651 0.85468 0.88375 0.18513 0.10492 0.13848 1.17432 0.81425 0.72448 0.61872 0.90373 0.88444 0.86011 0.21101 0.14248 0.10977 1.17449 0.81402 0.78371 0.27889 0.85711 0.90932 0.75554 -0.02388 0.00822 0.18787 1.17434 0.81421 0.73534 0.63347 0.75843 0.91756 0.94923 0.04992 0.12009 0.21182 1.17431 0.81416 0.73158 0.66088 0.92565 0.73099 0.98380 0.04752 0.03532 0.25819 1.17428 0.81423 0.72334 0.64091 0.90867 0.83815 0.91771 0.17972 0.07112 0.19184 1.17428 0.81423 0.72296 0.64569 0.84501 0.90866 0.91236 0.07892 0.18226 0.18343 1.17442 0.81390 0.75002 0.55597 0.78949 0.84487 0.94450 -0.07568 0.21826 0.00131 1.17439 0.81401 0.75534 0.55369 0.91735 0.75216 0.94191 0.01701 0.19103 0.11685 1.17439 0.81406 0.75582 0.53491 0.90851 0.76284 0.94328 -0.00739 0.19963 0.14017 1.17435 0.81407 0.75239 0.55600 0.90773 0.77775 0.93861 0.03740 0.22695 0.14046 1.17434 0.81410 0.74690 0.55461 0.91323 0.80460 0.91034 0.14801 0.25202 0.11118 1.17442 0.81410 0.76828 0.31195 0.80877 0.80039 0.95419 -0.09628 0.17699 -0.20987 1.17458 0.81418 0.79526 0.24164 0.89109 0.73604 0.83981 0.07529 0.15517 0.05192 1.17419 0.81432 0.72649 0.71902 0.87420 0.94047 0.92368 0.15876 0.24311 0.20569 0.51841 0.25850 0.51315 0.24193 0.51669 0.27328 0.51484 0.25586 0.50934 0.24353 0.51551 0.26861 0.51633 0.27212 0.51589 0.27504 0.51500 0.27195 0.51623 0.24765 0.51511 0.25708 0.50710 0.21446 0.50671 0.20608 0.51335 0.25611 0.51374 0.25608 0.51280 0.24772 0.51406 0.26403 0.50752 0.21569 0.50674 0.20919 0.50344 0.18061 0.51444 0.25920 0.49685 0.19835 0.51111 0.27539 0.50329 0.23577 0.50305 0.23601 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.834048 -0.552998 -0.547854 -0.250035 -0.142479 -0.393704 -0.453579 -0.098033 -0.483155 -0.473481 -0.404691 -0.443299 0.254717 -0.364411 -0.362407 -0.459965 -0.467799 -0.017071 -0.233754 -0.226223 -0.325708 -0.429336 0.497061 0.225020 -0.779939 0.223089 0.244919 0.210026 0.229306 0.247130 0.215888 0.211555 0.209067 0.213049 0.236120 0.227813 0.278437 0.287218 0.230540 0.230174 0.239484 0.221915 0.276792 0.284070 0.315948 0.226359 0.304805 0.213494 0.260939 0.260939 0.00000 -5.33827302e-01 -1.66015178e+00 1.33873651e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3569 -4.2197 3.4027 5.5880 -96.7442 -167.7889 -163.7033 3.0211 22.4022 -0.2842 46.0013 -25.0435 -20.9578 3.0211 22.4022 -0.2842 103.2308 -99.9376 49.2790 -9.1874 2.7636 120.0496 -18.5900 -27.7449 7.9162 -0.0439 -10791.5889 -3514.0200 -1080.6713 -322.9258 1147.7298 -240.1082 142.3237 651.5051 157.0145 -2739.8543 -2632.1088 -784.9627 41.6671 167.1706 -26.2432 0 -1487.2646707 6.866E-9 7.372E-6 34.200827,-18.6191942,-15.5816328,2.2461239,16.6554954,-0.2112805 C01 [X(C18H25N3O3S1)] -0.5338273 -1.6601518 1.3387365 @ 0.000007662 -0.000020495 -0.000053548 -0.000004245 0.000019909 0.000030880 0.000008093 -0.000009660 0.000015746 -0.000001367 -0.000002151 -0.000021465 -0.000000489 -0.000001181 0.000000004 0.000000778 0.000011039 0.000006490 0.000006696 -0.000000325 -0.000006985 -0.000003237 0.000007386 0.000006688 -0.000002831 0.000002859 -0.000008832 0.000002655 -0.000004696 0.000000013 0.000000831 -0.000003717 0.000001253 -0.000000137 0.000003747 -0.000001768 -0.000001601 -0.000002070 0.000003039 -0.000001453 0.000002374 0.000002389 0.000001868 -0.000007605 -0.000001411 -0.000001964 -0.000001399 -0.000002904 0.000000324 0.000005392 0.000001501 -0.000009819 -0.000000175 -0.000005613 0.000000800 0.000007544 0.000002082 0.000002437 -0.000007001 0.000002871 0.000003926 0.000002040 0.000001928 -0.000003746 -0.000002582 0.000003163 -0.000003073 0.000002829 -0.000004665 0.000000113 -0.000004237 0.000035350 -0.000008099 -0.000000327 0.000007054 0.000001356 -0.000003243 -0.000000733 0.000001199 0.000000772 -0.000003016 0.000000362 0.000002083 0.000000917 0.000000209 0.000000557 -0.000000021 -0.000000468 0.000000272 0.000001072 -0.000001863 0.000000904 -0.000000149 0.000000635 -0.000002148 -0.000001220 -0.000001102 0.000001713 0.000000219 -0.000001285 -0.000000661 -0.000000208 0.000002436 0.000000113 -0.000000100 -0.000002381 0.000002349 -0.000001785 -0.000001577 0.000000238 0.000001479 -0.000001235 0.000001895 0.000001261 0.000001328 0.000000464 0.000001302 -0.000000185 0.000000102 -0.000000568 0.000001206 0.000001581 -0.000001052 0.000002046 0.000000979 -0.000001593 -0.000000673 -0.000000166 0.000000109 0.000000695 0.000000252 0.000000192 -0.000000323 -0.000002457 0.000000226 -0.000000221 -0.000002230 -0.000000060 -0.000000706 0.000001119 -0.000000518 0.000004147 -0.000001526 -0.000002593 -0.000000276 0.000001418 -0.000003195 0.000002550 -0.000001879 -0.000003224 338.27589999999975 AuxInfo=1/0/N:25,11,12,16,17,9,10,21,22,19,20,14,15,24,8,23,18,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:50SO1O1O1NN2NCCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s9;s10s11;s5s6s8;s5;s5;s14;s15s16;s1;s18;s18;s19;s20;s7s21s22;s4s7;s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000264721 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H25N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.27589999999975 0 1 AuxInfo=1/0/N:25,11,12,16,17,9,10,21,22,19,20,14,15,24,8,23,18,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:50SO1O1O1NN2NCCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s9;s10s11;s5s6s8;s5;s5;s14;s15s16;s1;s18;s18;s19;s20;s7s21s22;s4s7;s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3312.inp" -scrdir="/scratch/" chk=000264721-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 000264721 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000053 0.070098 0.022005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.532532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2356.3839176437 308 712 308 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.27589999999975 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6.152328 6.691130 7.169378 10.088921 4.723697 4.342940 9.207745 2.484473 1.564326 2.472054 0.000000 6.020112 6.911857 6.837341 9.159285 4.906575 4.180080 8.603091 2.421493 2.500054 1.548609 1.565027 0.000000 2.837567 3.646755 3.501085 8.706682 1.370540 1.345662 7.928337 1.539177 2.574691 2.620002 3.851132 3.851996 0.000000 4.814640 5.256635 4.934516 11.072229 1.499929 3.824931 10.407293 2.913368 3.553765 4.367792 4.834267 5.117173 2.529446 0.000000 3.108026 3.215489 3.150622 10.018169 1.500994 3.144942 9.171730 3.918463 4.595082 5.162028 6.090611 6.331728 2.556767 2.468493 0.000000 5.373306 5.602149 5.194646 11.950920 2.402182 4.861099 11.296716 4.411752 5.004499 5.842105 6.343221 6.659235 3.726260 1.545082 2.420637 0.000000 4.629598 4.491688 4.569482 11.555853 2.392461 4.558436 10.697387 4.782340 5.241042 6.202943 6.743183 7.169411 3.712742 2.427188 1.541557 1.547062 0.000000 1.875351 2.820991 2.838626 5.302456 4.960518 2.794862 4.211019 5.078962 5.798333 4.913950 6.637128 6.288476 4.106338 6.426146 4.967356 7.158706 6.493841 0.000000 2.833887 4.081599 3.140614 4.264130 5.650657 3.519548 3.769366 5.581967 6.529882 5.142997 7.195581 6.548379 4.755166 7.033385 5.761723 7.785868 7.299380 1.402599 0.000000 2.822533 3.062399 4.061754 5.391007 5.797066 3.598657 3.728729 5.756560 6.144741 5.561570 6.907418 6.748954 4.906733 7.264239 5.777282 8.029850 7.237039 1.403619 2.465164 0.000000 4.150901 5.208452 4.515490 2.904951 6.987411 4.726243 2.498650 6.648663 7.495622 5.972235 7.964153 7.234939 5.996915 8.356758 7.146821 9.171421 8.687270 2.424438 1.410439 2.850765 0.000000 4.132525 4.444309 5.189452 4.391025 7.099336 4.776870 2.427821 6.789961 7.157002 6.330872 7.700292 7.412734 6.110591 8.545844 7.151811 9.373191 8.628052 2.409652 2.828047 1.406855 2.465587 0.000000 4.664710 5.354599 5.381566 2.991535 7.621068 5.248276 1.422739 7.187671 7.774118 6.515651 8.193151 7.637374 6.582407 9.035934 7.751694 9.888870 9.278985 2.789728 2.445957 2.457443 1.422648 1.423345 0.000000 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11.693171 10.461064 12.145293 9.817707 8.786647 10.785658 12.274118 11.474000 10.076421 13.023233 13.223979 11.498320 11.138081 14.842341 13.980556 13.700948 13.479798 7.174028 6.825715 4.931619 4.414214 2.183904 0.000000 9.099830 9.867793 9.638125 2.735101 11.789352 9.356919 3.210837 10.821592 11.349925 9.707705 11.269597 10.440915 10.606495 13.087859 12.124771 14.094409 13.660907 7.243082 6.517070 6.877254 5.124057 5.573286 4.523425 2.153986 1.103255 11.672439 10.825874 12.412092 9.554561 8.781325 10.933028 12.304558 11.204795 9.844195 13.062219 13.464258 11.846813 11.698317 15.114024 14.149725 14.169544 14.013338 7.178933 7.747372 4.724592 5.561408 3.330754 1.795142 0.000000 9.047794 9.699128 9.447972 2.770620 12.017811 9.650047 3.172947 11.404035 12.003176 10.456313 12.137570 11.375017 10.953775 13.395689 12.137340 14.245086 13.670521 7.201284 6.484242 6.826809 5.095012 5.521986 4.484627 2.154786 1.103881 12.267644 11.414608 13.016603 10.289872 9.509993 11.853421 13.210958 12.161633 10.910324 13.449035 13.852916 11.767472 11.656303 15.298412 14.254974 14.055185 14.052527 7.145839 7.686458 4.707745 5.502548 3.274795 1.794241 1.775923 0.000000 C18H25N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.27589999999975 AuxInfo=1/0/N:25,11,12,16,17,9,10,21,22,19,20,14,15,24,8,23,18,13,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(23,24)/CRV:8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:50SO1O1O1NN2NCCCCCC3CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s9;s10s11;s5s6s8;s5;s5;s14;s15s16;s1;s18;s18;s19;s20;s7s21s22;s4s7;s24;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;s21;s22;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3358461 0.0926614 0.0794481 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= 20910 NPrTT= 104795 LenC2= 16727 LenP2D= 49950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.16D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 284 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1486.43597078126 -1485.89236869218 0.543602089085 -1486.46569767644 -0.573328984265 -1485.33033917269 1.135358503750 -1487.14170440778 -1.811365235085 -1486.95722437482 0.184480032953 -1487.05862519399 -0.101400819163 -1487.25596206499 -0.197336870999 -1487.26201110028 -0.006049035290 -1487.26440220578 -0.002391105501 -1487.26461990905 -0.000217703269 -1487.26464380611 -0.000023897063 -1487.26464802269 -0.000004216575 -1487.26474477018 -0.000096747490 -1487.26474988491 -0.000005114729 -1487.26474696419 0.000002920717 -1487.26475023990 -0.000003275715 -1487.26475044763 -0.000000207730 -1487.26475045221 -0.000000004574 -1487.26475045255 -0.000000000337 -1487.26475045278 -0.000000000234 -1487.26475045276 0.000000000020 -1487.26475045279 -0.000000000036 -1487.26475045 23 1.480841160973e+03 -8.196933623347e+03 2.872443794278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 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= 680000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 5.67D+02 9.04D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.85D+02 3.80D+00. 150 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 6.76D-01 9.80D-02. 150 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 2.88D-04 1.64D-03. 93 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.66D-08 1.69D-05. 10 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.98D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.34D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 706 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.657 -22.849 218.785 -0.091 -2.391 207.047 550.686 -44.787 385.294 4.955 -7.022 489.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8830.300S Tue Mar 6 05:45:41 2018 -88.27443 -18.74690 -18.73839 -18.73819 -14.05625 -14.04498 -14.00239 -10.01939 -9.98931 -9.96994 -9.94899 -9.94148 -9.92505 -9.92472 -9.92442 -9.92171 -9.91870 -9.91456 -9.91371 -9.91217 -9.90727 -9.89920 -9.89377 -9.89048 -9.88578 -7.86498 -5.88450 -5.88368 -5.88209 -0.96175 -0.94483 -0.89606 -0.87577 -0.84797 -0.81309 -0.79156 -0.75742 -0.72842 -0.71429 -0.69372 -0.68178 -0.67788 -0.65499 -0.63906 -0.62440 -0.59263 -0.58328 -0.56274 -0.54802 -0.52782 -0.52169 -0.50818 -0.50021 -0.49445 -0.48246 -0.45745 -0.44606 -0.43981 -0.43036 -0.42868 -0.41631 -0.41523 -0.40522 -0.39497 -0.38906 -0.38727 -0.38288 -0.37946 -0.37616 -0.37197 -0.36826 -0.36454 -0.36390 -0.35786 -0.35199 -0.32820 -0.32465 -0.32282 -0.32002 -0.31744 -0.30949 -0.30115 -0.29777 -0.29456 -0.28585 -0.28156 -0.27737 -0.27478 -0.26180 -0.24109 -0.22646 -0.22434 -0.21497 -0.21343 -0.21317 -0.20104 -0.19413 -0.07008 -0.06410 -0.05106 -0.03605 -0.02171 0.00663 0.02172 0.03731 0.04753 0.06093 0.06993 0.07517 0.08485 0.08767 0.09364 0.09792 0.10338 0.10474 0.10690 0.11304 0.12030 0.12267 0.13047 0.13502 0.13608 0.13921 0.14664 0.15404 0.15492 0.15758 0.16013 0.16248 0.16852 0.17092 0.17612 0.18448 0.18686 0.19019 0.19048 0.20079 0.20221 0.20800 0.21474 0.21940 0.22628 0.23610 0.23755 0.23883 0.25062 0.25309 0.25552 0.26118 0.26398 0.26615 0.27114 0.27197 0.27677 0.28126 0.28617 0.29052 0.29729 0.30119 0.30749 0.31195 0.31850 0.32646 0.32900 0.33232 0.33497 0.33828 0.34062 0.35046 0.35479 0.35743 0.36130 0.36548 0.37399 0.37812 0.38368 0.39414 0.39859 0.40095 0.40256 0.40839 0.41370 0.41801 0.42561 0.43229 0.43270 0.43825 0.43881 0.45047 0.45912 0.46514 0.47936 0.48298 0.48926 0.49533 0.50055 0.50396 0.51437 0.52973 0.54599 0.56029 0.57081 0.58844 0.59917 0.60433 0.61380 0.61931 0.63341 0.63864 0.65097 0.65888 0.67175 0.67302 0.69233 0.71442 0.72192 0.73531 0.75889 0.76412 0.77288 0.77742 0.79583 0.81429 0.82565 0.83755 0.84267 0.85018 0.87069 0.87709 0.89153 0.91803 0.92429 0.92890 0.93307 0.93409 0.94264 0.95026 0.95954 0.96749 0.97951 0.99363 0.99679 1.01180 1.02263 1.03474 1.04175 1.04611 1.05953 1.06742 1.07687 1.08327 1.09439 1.11268 1.11989 1.13106 1.14476 1.15467 1.17843 1.19614 1.20004 1.20726 1.21216 1.23138 1.25542 1.26750 1.27472 1.29531 1.29752 1.36129 1.37907 1.38945 1.40234 1.42769 1.46311 1.47394 1.52266 1.54895 1.62426 1.67302 5.11012 5.14369 5.30498 7.44500 22.28469 22.39878 22.41968 22.50545 22.53438 22.56115 22.56532 22.57388 22.59962 22.61404 22.62175 22.62449 22.63481 22.66246 22.67848 22.69447 22.70469 22.77124 31.48043 31.49998 31.57246 41.44622 41.47904 41.53394 191.69862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.834023 -0.552920 -0.547842 -0.250029 -0.142273 -0.393548 -0.453629 -0.097697 -0.483264 -0.473606 -0.404690 -0.443283 0.254156 -0.364431 -0.362239 -0.459979 -0.467850 -0.017301 -0.233903 -0.225925 -0.325854 -0.429285 0.497143 0.225046 -0.779936 0.223043 0.244912 0.210056 0.229296 0.247172 0.215882 0.211548 0.209059 0.213059 0.236096 0.227863 0.278418 0.287209 0.230542 0.230180 0.239475 0.221929 0.276838 0.284018 0.316020 0.226367 0.304791 0.213492 0.260921 0.260931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O N N N C C C C C C C C C C C C C C C C C C 0.834023 -0.552920 -0.547842 -0.250029 -0.142273 -0.393548 -0.148838 0.125346 -0.028296 0.002862 0.022740 -0.021166 0.254156 0.099528 0.203388 0.000743 -0.006446 -0.017301 0.042935 0.058093 -0.009834 -0.202917 0.497143 0.225046 -0.044592 0.00000 6.99882370e-01 1.76853732e+00 1.10248309e+00 3.74657226e+02 -2.28488388e+01 2.18784512e+02 -9.06245084e-02 -2.39129868e+00 2.07046945e+02 -3.4602 -2.5639 -0.0013 0.0005 0.0008 5.7691 16.7810 24.1830 29.0637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5288 24.1297 28.7415 32.6203 39.2146 52.3642 59.3188 67.9500 71.7523 73.9200 97.1725 108.7442 115.1794 134.6762 166.2103 173.1308 178.2965 188.1593 222.5995 232.2727 245.8879 272.3525 297.4101 313.3174 324.4254 340.6568 352.8018 387.4000 401.8326 413.7051 436.5635 474.1898 507.4736 536.5714 549.2560 572.1645 590.6161 596.3998 610.6267 620.8958 648.4683 656.1416 678.2907 709.5447 734.9916 767.5130 778.9555 789.5650 823.6261 825.2382 835.0244 859.3412 862.8172 867.3419 875.1464 895.6022 898.5092 925.7208 928.3704 931.9647 948.6101 959.1311 962.7290 981.6742 990.4321 993.2123 995.6059 997.2761 1031.6537 1039.8078 1063.0468 1065.2050 1073.7157 1097.5619 1108.3687 1119.3901 1129.2497 1161.4222 1167.1515 1176.1331 1177.1388 1182.5374 1196.3302 1214.7502 1231.5609 1241.7777 1253.5897 1261.6173 1261.9635 1274.4796 1287.7013 1295.2621 1299.3518 1300.1222 1307.0714 1313.3344 1318.8187 1337.8040 1353.2523 1369.7656 1372.1821 1388.7438 1404.2392 1448.3503 1464.9223 1468.6526 1470.7463 1472.9299 1474.1692 1475.5324 1477.6010 1486.8547 1491.2228 1502.0258 1506.4034 1529.3265 1599.5638 1603.3229 1629.3890 2980.8666 2989.6177 2994.4104 2996.0163 2998.9520 3000.4723 3011.1313 3013.2439 3013.6366 3021.8327 3046.0516 3047.4860 3058.5315 3062.4537 3077.2840 3082.5919 3093.1158 3095.9167 3096.5083 3101.1655 3121.8617 3160.7109 3165.6909 3198.6980 3534.1489 3.8924 4.2827 2.9621 2.4756 1.2921 2.4035 4.7485 3.2734 3.0213 4.6880 3.2172 3.6670 5.6742 4.4984 5.9057 4.1926 4.2896 7.1682 6.2430 3.0435 1.9831 3.1701 5.1109 4.6053 6.6321 6.6999 4.8695 5.6410 6.9247 2.9656 3.7816 4.9798 5.3399 3.1747 4.2455 1.9822 3.2407 3.1494 3.0824 6.9534 1.1926 5.8544 6.2647 4.1684 3.3420 1.3528 3.8589 4.1122 3.3315 2.2011 1.4286 1.6752 2.3012 1.4567 2.6347 2.4705 7.5808 2.5008 1.6219 5.3118 1.6018 1.8970 1.3691 1.3624 2.6261 1.8064 1.9036 1.4742 3.1706 1.6392 2.4369 2.5480 2.0003 2.7183 1.7666 1.3091 3.5135 1.3606 1.5162 1.4925 1.3794 1.1242 1.4976 3.4837 1.3212 1.1783 1.2934 1.2191 1.8596 1.2988 1.1694 1.4058 1.4215 1.7507 1.5005 1.4025 1.2912 1.5801 1.9761 1.3800 4.2175 1.2328 4.6711 1.0458 1.0827 1.1134 1.0874 1.0849 1.1010 1.0843 2.2555 1.1128 1.0981 2.2251 1.0914 5.5204 6.8506 6.0610 4.8530 1.0609 1.0627 1.0594 1.0363 1.0681 1.0731 1.0669 1.0633 1.0620 1.0638 1.1008 1.1004 1.1060 1.1019 1.1049 1.1011 1.1040 1.1047 1.0997 1.0988 1.0901 1.0912 1.0949 1.0951 1.0765 0.0006 0.0015 0.0014 0.0016 0.0012 0.0039 0.0098 0.0089 0.0092 0.0151 0.0179 0.0255 0.0444 0.0481 0.0961 0.0740 0.0803 0.1495 0.1823 0.0967 0.0706 0.1385 0.2664 0.2664 0.4113 0.4581 0.3571 0.4988 0.6588 0.2990 0.4246 0.6597 0.8102 0.5385 0.7546 0.3823 0.6660 0.6600 0.6772 1.5794 0.2955 1.4850 1.6982 1.2365 1.0637 0.4695 1.3796 1.5104 1.3315 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