Gaussian 09 GINC-KIMIK2079 CBGUSER 000254466 EM64L-G09RevD.01 14-Feb-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 292.20419999999984 0 1 AuxInfo=1/0/N:17,18,19,22,23,9,10,20,21,7,8,15,16,12,13,11,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3CC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s5;s12;s13s15;s14;s14;s14;s15;s16;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27447.inp" -scrdir="/scratch/" chk=000254466.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 000254466 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 16 16 16 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 15.9949146 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 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 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 11 12 13 6 12 13 11 14 32 7 8 11 9 24 25 10 26 27 10 28 29 30 31 15 16 17 18 19 16 20 21 33 34 35 36 37 38 39 40 41 22 42 23 43 23 44 45 1.222 1.2027 1.2027 1.4878 1.4504 1.4504 1.3861 1.5082 1.0166 1.5477 1.5477 1.5692 1.536 1.1086 1.1044 1.536 1.1044 1.1086 1.5407 1.1044 1.1034 1.1034 1.1044 1.5015 1.5015 1.5404 1.5354 1.5354 1.4203 1.3787 1.3787 1.0949 1.0969 1.0949 1.1033 1.0938 1.0932 1.0938 1.0932 1.1033 1.4148 1.0905 1.4148 1.0905 1.3907 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 11 11 14 4 4 4 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 5 2 2 4 3 3 4 5 5 5 17 17 18 12 12 16 13 13 15 14 14 14 33 33 34 14 14 14 36 36 37 14 14 14 39 39 40 15 15 22 16 16 23 20 20 23 21 21 22 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 13 13 14 32 32 7 8 11 8 11 11 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 5 6 6 4 15 15 4 16 16 17 18 19 18 19 19 16 20 20 15 21 21 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 23 44 44 22 45 45 123.0933 123.096 111.3501 123.1163 119.972 116.9117 111.4595 111.4572 106.1367 105.723 111.0821 111.0808 106.9159 110.4753 111.8368 110.2394 112.7729 104.649 106.9132 111.8383 110.473 112.7749 110.2428 104.6473 107.5613 110.4485 111.119 110.8944 111.1663 105.6927 107.5588 111.1201 110.4491 111.1671 110.8942 105.6931 122.4831 121.34 116.177 124.8711 129.8029 105.2729 124.8692 129.8054 105.2723 107.0931 109.0234 109.0269 110.4326 110.4309 110.7415 108.9535 129.7684 121.2767 108.9543 129.7679 121.2763 112.2113 110.27 112.2076 106.801 108.2591 106.8012 110.539 112.1983 111.5273 107.0081 107.3105 108.0225 112.1962 111.528 110.5411 108.024 107.0045 107.3117 117.6326 121.4087 120.9582 117.6328 121.4087 120.958 121.0908 118.9183 119.9906 121.0908 118.9184 119.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 6 6 13 13 6 6 12 12 14 14 32 32 11 11 11 32 32 32 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 4 4 3 3 4 4 5 5 5 18 18 18 19 19 19 5 5 5 17 17 17 19 19 19 5 5 5 17 17 17 18 18 18 12 12 20 20 12 12 16 16 13 13 15 15 15 15 42 42 16 16 43 43 20 20 44 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 8 11 7 8 11 2 15 2 15 3 16 3 16 1 6 1 6 17 18 19 17 18 19 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 5 1 5 1 5 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 16 20 16 20 15 21 15 21 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 13 21 13 21 22 42 22 42 23 43 23 43 23 44 23 44 22 45 22 45 21 45 21 45 -158.6027 -40.7397 80.3273 40.7478 158.6109 -80.3221 15.3418 -167.0885 178.0017 -4.4286 -15.342 167.0888 -178.0014 4.4294 -0.0147 179.9918 -179.9614 0.0452 179.9732 -60.5308 60.4774 -0.0786 119.4173 -119.5745 143.7579 23.7888 -92.3433 22.493 -97.4761 146.3918 -98.1042 141.9268 25.7946 -143.782 92.3177 -23.8118 -22.5156 -146.4159 97.4546 98.0824 -25.8179 -141.9474 -0.0162 179.9773 -121.3288 58.6647 121.2929 -58.7136 -13.9977 -135.145 107.8885 106.1227 -15.0246 -131.9911 -137.3187 101.534 -15.4325 14.0563 -107.8299 135.2021 137.3786 15.4924 -101.4756 -106.0615 132.0523 15.0843 -0.0363 121.8207 -120.9026 120.831 -117.3119 -0.0353 -121.8931 -0.036 117.2406 -179.9577 -0.3912 2.6378 -177.7956 179.9561 0.3905 -2.6401 177.7943 61.0913 -179.986 -61.0656 -57.4944 61.4282 -179.6513 179.6804 -61.3969 57.5235 60.8863 -58.4707 -179.8149 178.2881 58.9311 -62.4131 -59.0682 -178.4253 60.2305 58.4653 179.8105 -60.8873 -58.9376 62.4076 -178.2902 178.4177 -60.2371 59.0652 0.0015 179.6108 -179.6087 0.0006 -179.5171 0.2269 0.0032 179.7473 179.5153 -0.2282 -0.004 -179.7475 -0.0036 179.7986 -179.7489 0.0533 0.0036 -179.7987 179.7483 -0.054 0.0002 179.8004 -179.8 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14682 LenP2D= 46197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.09D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00237 0.00263 0.00274 0.00297 0.00301 0.00359 0.00632 0.00900 0.00918 0.00937 0.00999 0.01288 0.01610 0.01703 0.01857 0.01886 0.01938 0.01991 0.02059 0.02064 0.02124 0.02135 0.02191 0.02215 0.03939 0.04077 0.04243 0.04604 0.04852 0.05083 0.05121 0.05359 0.05457 0.05504 0.05567 0.05573 0.05586 0.05603 0.05632 0.05646 0.05708 0.05865 0.06576 0.07295 0.07329 0.07337 0.07466 0.08178 0.09424 0.09629 0.11455 0.13467 0.14899 0.15181 0.15325 0.15831 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16034 0.16075 0.19051 0.20745 0.22000 0.22491 0.22871 0.24237 0.24520 0.24752 0.24974 0.25126 0.25546 0.26300 0.26526 0.26911 0.27643 0.28136 0.28415 0.28920 0.28934 0.29079 0.30814 0.31556 0.31999 0.32505 0.32629 0.32946 0.33054 0.33179 0.33196 0.33200 0.33295 0.33306 0.33317 0.34019 0.34177 0.34210 0.34259 0.34328 0.34379 0.34405 0.34447 0.34689 0.34705 0.34755 0.34759 0.35038 0.35381 0.38373 0.39343 0.39520 0.40893 0.42649 0.45335 0.45692 0.47730 0.48186 0.49793 0.80664 0.94644 1.03472 RFO step: Lambda=-8.76806607D-07. 1 2 3 0.00223016 0.00000251 0.00000000 0.00000148 0.00000061 0.00000061 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 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 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 2.39836 2.37132 2.37166 2.80472 2.71385 2.71317 2.60138 2.83620 1.92892 2.96600 2.96581 2.98185 2.93727 2.08730 2.07856 2.93717 2.07848 2.08754 2.95794 2.08594 2.09236 2.09207 2.08586 2.82577 2.82613 2.92450 2.93070 2.93045 2.66643 2.65126 2.65129 2.09161 2.08519 2.09150 2.08224 2.08875 2.08872 2.08871 2.08885 2.08214 2.68110 2.06819 2.68112 2.06819 2.68155 2.06998 2.06998 2.15345 2.15773 1.92809 2.18730 2.06190 2.03397 1.94953 1.94696 1.84145 1.78769 1.97308 1.96880 1.86367 1.87422 1.96388 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-0.20006 2.94889 -3.03671 0.11224 -0.00853 3.12943 3.13742 -0.00780 -3.14052 -1.06196 1.06328 -0.00323 2.07533 -2.08260 2.64423 0.58679 -1.45645 0.55793 -1.49951 2.74044 -1.56486 2.66089 0.61765 -2.64659 1.45390 -0.58930 -0.55875 -2.74144 1.49855 1.56690 -0.61580 -2.65899 -0.01116 3.13397 -2.14671 0.99843 2.11916 -1.01889 -0.35248 -2.46837 1.77056 1.67574 -0.44015 -2.48440 -2.52537 1.64193 -0.40233 0.35438 -1.76700 2.47016 2.52677 0.40539 -1.64064 -1.67323 2.48858 0.44255 -0.00113 2.11736 -2.10311 2.10088 -2.06382 -0.00110 -2.12137 -0.00289 2.05983 -3.08467 0.04419 0.06637 -3.08795 3.08102 -0.04658 -0.06806 3.08753 1.06070 3.14122 -1.06107 -1.01304 1.06749 -3.13481 3.13585 -1.06681 1.01408 1.06242 -1.03773 -3.12807 3.09909 0.99894 -1.09140 -1.05435 3.12869 1.03835 1.03919 3.12980 -1.06079 -0.99824 1.09237 -3.09822 -3.12787 -1.03727 1.05533 0.00103 3.13003 -3.12911 -0.00011 -3.12908 0.00660 -0.00166 3.13402 3.12786 -0.00782 0.00185 -3.13383 0.00167 3.13876 -3.13395 0.00314 -0.00182 -3.13879 3.13380 -0.00317 0.00007 3.13706 -3.13703 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000041 0.009060 0.002230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104594e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 11 12 13 6 12 13 11 14 32 7 8 11 9 24 25 10 26 27 10 28 29 30 31 15 16 17 18 19 16 20 21 33 34 35 36 37 38 39 40 41 22 42 23 43 23 44 45 1.2692 1.2548 1.255 1.4842 1.4361 1.4357 1.3766 1.5009 1.0207 1.5695 1.5694 1.5779 1.5543 1.1046 1.0999 1.5543 1.0999 1.1047 1.5653 1.1038 1.1072 1.1071 1.1038 1.4953 1.4955 1.5476 1.5509 1.5507 1.411 1.403 1.403 1.1068 1.1034 1.1068 1.1019 1.1053 1.1053 1.1053 1.1054 1.1018 1.4188 1.0944 1.4188 1.0944 1.419 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 6 6 12 11 11 14 4 4 4 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 5 2 2 4 3 3 4 5 5 5 17 17 18 12 12 16 13 13 15 14 14 14 33 33 34 14 14 14 36 36 37 14 14 14 39 39 40 15 15 22 16 16 23 20 20 23 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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110.2765 110.733 109.8903 108.6817 108.7717 108.4357 110.739 109.9027 110.2474 108.4375 108.6859 108.7767 117.4451 120.7916 121.7623 117.4442 120.7964 121.7585 120.9882 119.6786 119.3327 120.9875 119.681 119.3309 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 12 12 12 13 13 13 6 6 13 13 6 6 12 12 14 14 32 32 11 11 11 32 32 32 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 2 2 4 4 3 3 4 4 5 5 5 18 18 18 19 19 19 5 5 5 17 17 17 19 19 19 5 5 5 17 17 17 18 18 18 12 12 20 20 12 12 16 16 13 13 15 15 15 15 42 42 16 16 43 43 20 20 44 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 8 11 7 8 11 2 15 2 15 3 16 3 16 1 6 1 6 17 18 19 17 18 19 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 5 1 5 1 5 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 16 20 16 20 15 21 15 21 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 13 21 13 21 22 42 22 42 23 43 23 43 23 44 23 44 22 45 22 45 21 45 21 -157.1765 -43.2104 79.6133 42.5456 156.5117 -80.6646 11.6338 -168.9771 174.1808 -6.43 -11.4108 168.9444 -173.9067 6.4485 -0.4549 179.2735 179.8103 -0.4613 -179.8814 -60.8048 60.9943 -0.1428 118.9337 -119.2671 151.4714 33.6023 -83.464 31.963 -85.9062 157.0276 -89.7102 152.4207 35.3544 -151.618 83.3068 -33.7548 -32.007 -157.0822 85.8562 89.8335 -35.2417 -152.3033 -0.6018 179.6631 -122.9494 57.3156 121.4186 -58.3164 -20.1936 -141.435 101.4501 95.9922 -25.2492 -142.3641 -144.709 94.0496 -23.0654 20.2941 -101.2544 141.5267 144.7785 23.23 -93.9889 -95.8565 142.5951 25.3762 -0.0594 121.3224 -120.4889 120.3739 -118.2443 -0.0556 -121.5415 -0.1597 118.029 -176.7828 2.4749 3.8398 -176.9025 176.4692 -2.7352 -3.8926 176.903 60.7735 179.9784 -60.796 -58.0466 61.1583 -179.6161 179.6787 -61.1165 58.1092 60.9153 -59.4133 -179.1847 177.592 57.2633 -62.5081 -60.4065 179.2649 59.4934 59.4986 179.2842 -60.8202 -57.2235 62.5621 -177.5423 -179.219 -59.4335 60.4621 0.032 179.3161 -179.3001 -0.016 -179.263 0.391 -0.0892 179.5647 179.2277 -0.443 0.1133 -179.5574 0.0955 179.8348 -179.5549 0.1844 -0.1057 -179.8446 179.5616 -0.1773 0.0019 179.7416 -179.7383 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:17,18,19,22,23,9,10,20,21,7,8,15,16,12,13,11,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3CC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s5;s12;s13s15;s14;s14;s14;s15;s16;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567926 0.000000 3.568197 4.643573 0.000000 2.646528 2.354765 2.354758 0.000000 2.287798 4.625950 4.625438 3.724963 0.000000 2.439372 2.976564 2.976602 1.487808 2.510517 0.000000 3.516856 4.391258 2.797414 2.508752 3.042655 1.547712 0.000000 3.516604 2.797201 4.391319 2.508714 3.043056 1.547707 2.467601 0.000000 4.542954 5.076679 4.315114 3.715587 3.318141 2.477553 1.536034 2.482173 0.000000 4.542558 4.314919 5.076931 3.715647 3.317902 2.477490 2.482230 1.536014 1.540749 0.000000 1.222037 3.542362 3.542319 2.444119 1.386097 1.569201 2.570022 2.569998 3.385127 3.384810 0.000000 3.140522 1.202713 3.545552 1.450414 4.524939 2.583363 3.861367 2.999697 4.859808 4.463986 3.241785 0.000000 3.140700 3.545570 1.202707 1.450435 4.524694 2.583414 2.999868 3.861396 4.464073 4.860005 3.241785 2.395675 0.000000 2.875775 5.699977 5.699610 4.989168 1.508182 3.944635 4.461942 4.462147 4.712054 4.711662 2.545606 5.644553 5.644384 0.000000 3.893037 2.452158 3.550817 2.346390 5.676206 3.773305 4.818664 4.440045 6.023537 5.839142 4.307447 1.501502 2.378451 6.676722 0.000000 3.893129 3.550810 2.452169 2.346388 5.676090 3.773318 4.440170 4.818605 5.839123 6.023663 4.307447 2.378447 1.501492 6.676641 1.420279 0.000000 4.351233 6.850283 6.849087 6.176240 2.452195 4.924992 5.160168 5.161010 4.980576 4.980561 3.784604 6.900034 6.899445 1.540430 8.043102 8.042805 0.000000 3.023752 5.432493 6.422435 5.321530 2.478260 4.511840 5.426442 4.817591 5.729121 5.378023 3.073629 5.588215 6.105976 1.535427 6.597582 6.864239 2.526238 0.000000 3.022700 6.421601 5.431912 5.320895 2.478298 4.511767 4.818154 5.426592 5.379635 5.729501 3.073245 6.105015 5.587406 1.535407 6.862976 6.596403 2.526195 2.526825 0.000000 4.986982 3.156307 4.817189 3.700316 6.876965 5.086658 6.184587 5.586647 7.341407 7.035861 5.528510 2.608443 3.692713 7.774053 1.378743 2.439552 9.174453 7.496370 7.961172 0.000000 4.987134 4.817179 3.156328 3.700317 6.876781 5.086682 5.586805 6.184538 7.035877 7.341574 5.528518 3.692712 2.608431 7.773923 2.439549 1.378745 9.173938 7.962646 7.495067 2.851882 0.000000 5.884872 4.539409 5.202336 4.677952 7.909630 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9.508756 9.711102 7.523718 6.404017 5.447418 7.000628 7.669999 6.153061 5.613868 7.246037 4.135425 3.153394 2.593631 3.817109 1.794340 1.793357 0.000000 3.633544 6.911425 5.249577 5.517934 2.754550 4.628375 4.616066 5.649289 4.948902 5.591879 3.420501 6.492826 5.664332 2.200079 7.270273 6.843772 2.771292 3.516649 1.105299 8.488837 7.731202 9.223350 8.889064 5.610636 3.941461 5.836875 6.625985 5.840772 4.270414 5.338397 6.663738 3.243445 3.796254 3.117723 2.557634 3.816724 4.370330 3.799631 0.000000 4.028876 7.331034 6.509446 6.429216 3.455711 5.637066 6.012050 6.497573 6.302259 6.602532 4.154148 7.105790 6.696232 2.189442 7.872728 7.655375 2.802086 2.787204 1.105369 8.926311 8.531522 9.691952 9.515164 7.035442 5.494507 6.387722 7.524232 7.289492 5.661201 6.156284 7.682333 4.138107 3.817580 2.594129 3.154956 3.143995 3.799649 2.567547 1.793417 0.000000 2.458196 5.949865 4.875069 4.867281 2.756200 4.336994 4.857266 5.454622 5.529491 5.874380 2.868715 5.547048 4.998110 2.191207 6.175945 5.889367 3.501051 2.799400 1.101823 7.243574 6.738647 7.949997 7.728137 5.772426 4.335872 5.436956 6.366919 6.534998 5.153009 5.700120 6.977065 3.658674 4.363962 3.804302 3.790503 2.597000 3.816312 3.144947 1.793334 1.794409 0.000000 5.387201 3.016913 5.749565 4.252024 7.183529 5.499949 6.745237 5.748196 7.817910 7.290743 5.913105 2.930615 4.532939 8.087093 2.176753 3.448198 9.425237 7.691159 8.485798 1.094439 3.974302 2.201242 3.469564 6.566176 7.239016 5.533845 5.340691 8.428824 8.597464 7.861090 7.678594 7.694553 9.413376 10.184980 9.883278 6.797302 7.667021 8.569761 8.990325 9.293727 7.699709 0.000000 5.422059 5.749579 3.016833 4.251827 7.195341 5.502816 5.752950 6.741126 7.294092 7.817036 5.929159 4.532835 2.930795 8.115445 3.448249 2.176820 9.443487 8.528638 7.729729 3.974306 1.094441 3.469544 2.201213 5.338602 5.547537 7.234236 6.554421 7.678314 7.871279 8.597475 8.424413 7.693432 9.896322 10.212029 9.421042 7.752356 9.024827 9.345239 7.694164 8.616609 6.845599 5.068587 0.000000 6.844367 5.316490 6.327943 5.736735 8.913218 7.176775 8.162351 7.774445 9.471794 9.260970 7.556740 4.785199 5.364669 9.758000 3.409738 3.891388 11.197719 9.489073 9.810650 2.179860 3.453889 1.095387 2.176324 7.824164 8.426412 7.757760 7.346790 9.994295 10.231157 9.931875 9.690425 9.499698 11.366999 11.917181 11.557723 8.506294 9.679476 10.288680 10.214867 10.587316 8.869545 2.537341 4.366918 0.000000 6.857880 6.328035 5.316357 5.736659 8.917893 7.177850 7.779845 8.157171 9.264047 9.469689 7.562916 5.364497 4.785389 9.769558 3.891399 3.409767 11.205268 9.834703 9.498445 3.453870 2.179894 2.176303 1.095385 7.350637 7.769804 8.417709 7.814993 9.692366 9.939623 10.227478 9.990470 9.499245 11.566927 11.928549 11.366322 8.898839 10.238946 10.615446 9.680394 10.301848 8.518227 4.366925 2.537328 2.492201 0.000000 0.4690462 0.1628087 0.1520133 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14641 LenP2D= 46037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.41D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 263 263 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1032.42474881073 -1032.26996181199 0.154786998733 -1032.81550928065 -0.545547468655 -1032.91250894703 -0.096999666383 -1032.97879955083 -0.066290603795 -1032.98559894253 -0.006799391702 -1032.98604197190 -0.000443029368 -1032.98605879204 -0.000016820148 -1032.98607098483 -0.000012192790 -1032.98633134044 -0.000260355604 -1032.98633599347 -0.000004653029 -1032.98633332278 0.000002670692 -1032.98633669626 -0.000003373481 -1032.98633682838 -0.000000132119 -1032.98633682938 -0.000000001000 -1032.98633682951 -0.000000000138 -1032.98633682958 -0.000000000062 -1032.98633683 17 1.028858663763e+03 -6.436753760642e+03 2.360853672917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. -3.21493484e-01 -4.88875580e-01 1.18623752e-02 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 8 8 8 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 0.032162128 0.057002433 -0.001407524 -0.020507413 -0.003486624 0.074538846 -0.019495343 -0.007791440 -0.074475615 0.002966302 0.005041259 -0.000098997 0.000385024 0.002770390 -0.000036477 0.009830127 0.006939816 -0.000071134 0.005599811 -0.004478660 -0.013207217 0.005442718 -0.003606868 0.013488533 -0.006809895 -0.008175085 -0.007370641 -0.006928169 -0.007658722 0.007738930 -0.030106395 -0.048060815 0.001134103 0.018930584 0.003193553 -0.078329783 0.017911172 0.007678668 0.078268821 0.001766410 -0.007479481 0.000183159 -0.015164274 -0.007165732 -0.012227050 -0.015287288 -0.006465555 0.012415127 -0.000692827 0.002059389 -0.000092214 0.009271301 0.005722566 0.003454914 0.009353928 0.005607491 -0.003726248 0.009201673 0.004557694 0.010706336 0.009339273 0.003926018 -0.010826645 0.004223549 0.002589353 0.016310428 0.004449614 0.001637305 -0.016381614 -0.002221481 0.002083366 0.004444355 0.000204259 -0.000726345 0.001645550 0.000238391 -0.000812765 -0.001604914 -0.002181972 0.001792499 -0.004614989 -0.000360356 0.000345524 -0.000851685 -0.002359066 0.000292832 -0.000820526 -0.002345185 0.000289269 0.000789603 -0.000376991 0.000403605 0.000820997 -0.000263244 -0.004307901 0.000070670 0.000407701 -0.004095796 0.006905349 -0.001785155 0.004746922 -0.000141041 0.000536046 -0.004479649 -0.006619025 -0.000439232 -0.000459930 -0.001465633 -0.002879935 -0.005761188 0.005074330 -0.006498530 0.005274346 -0.001606279 -0.002827975 -0.006044515 -0.004781328 -0.006534565 0.005321981 0.001284347 -0.000478037 -0.000424921 0.001514350 -0.000648239 -0.000210461 0.002840008 -0.000607431 -0.000381338 -0.002830723 0.002785227 0.001421824 0.000763589 0.002793760 0.001375686 -0.000805042 0.078329783 0.016385430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.00396230198 -1033.00403467464 -0.000072372658 -1033.00403100594 0.000003668700 -1033.00403527361 -0.000004267667 -1033.00403532886 -0.000000055254 -1033.00403536328 -0.000000034415 -1033.00403536510 -0.000000001824 -1033.00403536516 -0.000000000062 -1033.00403536518 -0.000000000017 -1033.00403537 9 1.027904397230e+03 -6.411951809554e+03 2.348986713257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760131 -18.759987 -18.729104 -14.048674 -14.022462 -10.019049 -10.018914 -9.995767 -9.965502 -9.955005 -9.931776 -9.931461 -9.929278 -9.929239 -9.928943 -9.928697 -9.905009 -9.904749 -9.900588 -9.900324 -9.896613 -9.876917 -9.876787 -0.977894 -0.960670 -0.942831 -0.876467 -0.845224 -0.804487 -0.768949 -0.721165 -0.717956 -0.700916 -0.660318 -0.652429 -0.627764 -0.614160 -0.606933 -0.589839 -0.567925 -0.553962 -0.535836 -0.515935 -0.511705 -0.503232 -0.467347 -0.458548 -0.448478 -0.427550 -0.424330 -0.421234 -0.409707 -0.404711 -0.403042 -0.401661 -0.387178 -0.381498 -0.378604 -0.369822 -0.360111 -0.356271 -0.349763 -0.346071 -0.342137 -0.340201 -0.331757 -0.329066 -0.328697 -0.325065 -0.318455 -0.311499 -0.305235 -0.305053 -0.304179 -0.292827 -0.292690 -0.282004 -0.249196 -0.247313 -0.237246 -0.229248 -0.214919 -0.213376 -0.197906 -0.112332 -0.070862 -0.022036 -0.013188 0.019328 0.035880 0.059530 0.089311 0.093363 0.095471 0.099001 0.103120 0.107690 0.109310 0.114544 0.118064 0.121187 0.124126 0.127802 0.128442 0.132432 0.135118 0.147202 0.147889 0.160598 0.162817 0.164881 0.168364 0.172099 0.184701 0.187253 0.188135 0.190903 0.198168 0.201359 0.201888 0.208741 0.214017 0.222986 0.230922 0.240980 0.243766 0.250423 0.250688 0.260420 0.264223 0.270958 0.271773 0.273324 0.278819 0.280593 0.285973 0.286542 0.294402 0.296435 0.302101 0.309978 0.314138 0.314747 0.322711 0.326928 0.334800 0.335679 0.348248 0.349199 0.354586 0.356094 0.364067 0.367047 0.373412 0.377584 0.382502 0.384257 0.388366 0.389232 0.397866 0.409684 0.410804 0.423229 0.428499 0.434472 0.438945 0.440852 0.455728 0.464376 0.469213 0.474247 0.491504 0.497500 0.508863 0.510746 0.518255 0.529256 0.533280 0.542594 0.545125 0.568354 0.585555 0.589097 0.600050 0.606774 0.619825 0.625722 0.632076 0.655295 0.684934 0.689053 0.717505 0.742448 0.747453 0.773243 0.779299 0.792807 0.808310 0.837716 0.844240 0.846330 0.867133 0.894451 0.907026 0.910385 0.913742 0.926916 0.938214 0.940429 0.953614 0.966738 0.968668 0.977308 0.990440 0.998485 1.004052 1.028677 1.031732 1.037005 1.058225 1.068885 1.087957 1.093895 1.098282 1.113479 1.128488 1.148810 1.151298 1.166358 1.172990 1.179307 1.190575 1.209012 1.222091 1.224170 1.236722 1.240335 1.255315 1.269133 1.276397 1.286704 1.315113 1.339041 1.411615 1.444619 1.508096 1.536637 1.559451 1.678957 1.743884 1.805885 22.277698 22.445830 22.478396 22.515754 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0.49885 1.17444 0.81375 0.72771 0.57863 0.74454 0.88733 0.90396 -0.01521 -0.03230 -0.01452 1.17430 0.81413 0.72396 0.65952 0.89756 0.86619 0.89414 0.14025 0.15567 0.15485 1.17430 0.81413 0.72410 0.65905 0.89725 0.87282 0.88760 0.14112 0.16128 0.14724 1.17431 0.81422 0.72077 0.63953 0.88839 0.90944 0.85415 0.17675 0.21681 0.09134 1.17431 0.81422 0.72075 0.63902 0.88931 0.90691 0.85585 0.17856 0.21371 0.09277 1.17455 0.81401 0.78763 0.26204 0.85563 0.88874 0.73195 0.06950 0.03445 0.15556 1.17455 0.81379 0.79441 0.23523 0.87711 0.75552 0.84912 0.13231 0.16063 0.09650 1.17455 0.81380 0.79429 0.23562 0.87607 0.75700 0.84891 0.13674 0.15795 0.09768 1.17448 0.81408 0.74032 0.44542 0.81068 0.80806 0.89691 -0.00201 -0.01309 0.01665 1.17430 0.81373 0.75051 0.50835 0.89157 0.80904 0.92477 0.00389 0.17452 -0.22981 1.17430 0.81373 0.75051 0.50802 0.89228 0.80779 0.92524 0.00385 0.17623 -0.22959 1.17425 0.81425 0.72445 0.71510 0.87825 0.91065 0.92027 0.16412 0.23807 0.21710 1.17425 0.81429 0.72472 0.69791 0.94356 0.89899 0.86782 0.23098 0.18942 0.14735 1.17425 0.81429 0.72471 0.69790 0.94353 0.90094 0.86599 0.23035 0.19188 0.14544 1.17439 0.81401 0.75515 0.55795 0.88174 0.76821 0.95928 0.07672 0.18369 0.18768 1.17439 0.81401 0.75514 0.55796 0.88168 0.76823 0.95931 0.07641 0.18414 0.18731 1.17444 0.81415 0.75879 0.52397 0.90171 0.77647 0.91655 0.13065 0.22147 -0.00450 1.17444 0.81415 0.75879 0.52397 0.90240 0.77542 0.91691 0.13434 0.21582 -0.00262 0.51235 0.25716 0.51177 0.21969 0.51171 0.21886 0.51239 0.25774 0.51475 0.25387 0.51762 0.25846 0.51750 0.25786 0.51478 0.25424 0.49816 0.17400 0.51007 0.27296 0.50963 0.25934 0.51007 0.27266 0.50646 0.22199 0.51060 0.28290 0.51047 0.28523 0.51060 0.28280 0.51045 0.28539 0.50641 0.22185 0.51113 0.22101 0.51113 0.22110 0.51463 0.24956 0.51463 0.24955 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 O O O 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 -0.270275 -0.199399 -0.199969 -0.311501 -0.423965 0.231661 -0.480574 -0.478889 -0.485719 -0.485398 0.225929 0.110817 0.107390 0.308497 0.179120 0.177637 -0.756505 -0.689279 -0.689277 -0.358811 -0.358581 -0.213694 -0.213639 0.230483 0.268540 0.269434 0.229868 0.231380 0.223914 0.224638 0.230978 0.327840 0.216964 0.231029 0.217267 0.271551 0.206498 0.204295 0.206597 0.204155 0.271743 0.267860 0.267769 0.235807 0.235815 0.00000 -3.96215589e-01 -7.25140732e-01 1.85053934e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0071 -1.8431 0.0470 2.1008 -100.8463 -132.0525 -145.2823 8.7003 0.1218 -0.3768 25.2141 -5.9921 -19.2219 8.7003 0.1218 -0.3768 105.9640 -17.9570 -2.0665 9.1717 56.5742 -1.9363 24.4765 10.8067 0.9800 0.8234 -6579.6907 -1916.1492 -1315.4644 21.2113 -16.4623 -201.6101 5.4651 -12.7848 3.8781 -1484.9125 -1346.6969 -529.5632 5.1659 0.4110 -14.1782 0 -1033.0040354 9.03E-9 3.998E-5 18.7460387,-4.4550104,-14.2910283,6.4684788,0.0905276,-0.2801689 C01 [X(C18H22N2O3)] -0.3962156 -0.7251407 0.0185054 @ -0.000084628 0.000044596 -0.000047463 0.000012059 0.000115791 0.000071335 -0.000002585 -0.000084667 -0.000045561 0.000100080 -0.000000949 -0.000013269 0.000018205 0.000117559 -0.000039564 0.000016259 0.000063018 -0.000026859 0.000039873 -0.000019664 0.000020718 -0.000023314 -0.000062452 -0.000006105 -0.000060963 0.000000648 0.000003304 -0.000015566 -0.000005428 -0.000018276 -0.000114421 -0.000010475 0.000099287 0.000155341 -0.000144441 -0.000042060 -0.000033615 0.000142724 0.000061191 -0.000014561 -0.000044490 0.000004170 -0.000033570 0.000048884 0.000007207 0.000007427 -0.000034270 -0.000010503 -0.000080176 -0.000032626 -0.000004478 0.000053942 -0.000001993 -0.000008267 0.000060886 -0.000021435 0.000003895 0.000007035 0.000027372 0.000006509 0.000018872 -0.000012187 -0.000009447 0.000001642 0.000001189 -0.000013596 -0.000001914 0.000004164 0.000011534 -0.000019404 0.000007202 -0.000002481 -0.000007051 0.000007007 0.000027842 -0.000005204 -0.000018347 -0.000032594 -0.000051177 0.000012651 0.000014394 0.000001401 -0.000019884 0.000036498 0.000019309 0.000001687 0.000030713 0.000003807 0.000003180 -0.000011125 -0.000012785 -0.000011439 -0.000008596 -0.000003215 -0.000037564 -0.000009149 -0.000005619 0.000003459 -0.000016360 0.000010281 -0.000027579 -0.000003331 -0.000008224 -0.000000533 0.000013570 0.000008997 -0.000000747 0.000004494 0.000001970 0.000013175 -0.000017916 0.000005340 -0.000021225 -0.000018429 0.000002031 0.000003483 0.000010383 0.000012209 -0.000024740 0.000002096 0.000016439 -0.000001253 -0.000015729 0.000003785 0.000009884 -0.000016269 0.000002438 0.000000881 0.000014366 0.000000135 0.000005183 -0.000005686 -0.000001766 0.000004652 -0.000000394 292.20419999999984 AuxInfo=1/0/N:17,18,19,22,23,9,10,20,21,7,8,15,16,12,13,11,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3CC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s5;s12;s13s15;s14;s14;s14;s15;s16;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000254466 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:17,18,19,22,23,9,10,20,21,7,8,15,16,12,13,11,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3CC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s5;s12;s13s15;s14;s14;s14;s15;s16;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28163.inp" -scrdir="/scratch/" chk=000254466-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 000254466 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 16 16 16 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 15.9949146 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 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 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 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| 0.000342 0.000082 0.082560 0.023527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2002.0566763729 274 640 274 84 84 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 45 45 45 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 0 292.20419999999984 AuxInfo=1/0/N:17,18,19,22,23,9,10,20,21,7,8,15,16,12,13,11,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3CC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s5;s12;s13s15;s14;s14;s14;s15;s16;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.524071 0.000000 3.569551 4.726382 0.000000 2.653298 2.401600 2.401712 0.000000 2.329760 4.600115 4.614744 3.705986 0.000000 2.484218 3.011761 3.016651 1.484196 2.500989 0.000000 3.617630 4.450979 2.873232 2.527630 3.073739 1.569540 0.000000 3.604312 2.869582 4.450528 2.525352 3.077392 1.569440 2.446790 0.000000 4.568444 5.187277 4.420403 3.783131 3.214737 2.507605 1.554337 2.498889 0.000000 4.561327 4.416300 5.189580 3.782396 3.216293 2.507645 2.499420 1.554281 1.565274 0.000000 1.269156 3.527031 3.549424 2.438234 1.376592 1.577926 2.625374 2.621576 3.354076 3.351777 0.000000 3.107145 1.254848 3.567367 1.436106 4.495355 2.571164 3.864940 3.024083 4.922899 4.531158 3.219056 0.000000 3.134681 3.567210 1.255026 1.435748 4.503694 2.573808 3.027314 3.862225 4.533172 4.922567 3.232311 2.359244 0.000000 2.947093 5.672238 5.706301 4.994930 1.500853 3.945043 4.495758 4.488899 4.563636 4.558508 2.556700 5.640808 5.659212 0.000000 3.880386 2.470812 3.574142 2.342524 5.667192 3.769330 4.829055 4.452821 6.093756 5.907878 4.308055 1.495335 2.359162 6.709968 0.000000 3.893930 3.574030 2.470892 2.342379 5.671380 3.770465 4.457227 4.824875 5.910128 6.092282 4.314212 2.358985 1.495522 6.719531 1.411014 0.000000 4.418510 6.803385 6.824016 6.144919 2.439258 4.882376 5.127693 5.129065 4.735730 4.735796 3.776476 6.868708 6.879898 1.547580 8.047485 8.053468 0.000000 3.122946 5.422834 6.482633 5.377213 2.496141 4.554460 5.497708 4.883071 5.627811 5.251880 3.122451 5.636425 6.171352 1.550859 6.689507 6.966473 2.540259 0.000000 3.120356 6.441499 5.478199 5.383447 2.497053 4.566767 4.918231 5.503246 5.290253 5.646119 3.125246 6.149157 5.665599 1.550727 6.951578 6.701656 2.540310 2.550134 0.000000 4.991078 3.164658 4.860718 3.718917 6.892788 5.104297 6.215209 5.614878 7.433477 7.121605 5.552630 2.626479 3.700530 7.836106 1.402988 2.456013 9.211913 7.614815 8.078418 0.000000 5.012405 4.860704 3.164564 3.718749 6.899721 5.106009 5.619765 6.210691 7.124487 7.431999 5.562285 3.700365 2.626635 7.852670 2.456034 1.403004 9.222457 8.105704 7.635018 2.879954 0.000000 5.900556 4.553900 5.238693 4.698725 7.936700 6.154380 7.095566 6.841306 8.434692 8.299513 6.568168 3.858556 4.270560 8.830647 2.411673 2.796141 10.255870 8.671247 8.871107 1.418778 2.469746 0.000000 5.909472 5.238768 4.553789 4.698667 7.939680 6.155088 6.846525 7.090499 8.302272 8.432544 6.572205 4.270388 3.858736 8.837909 2.796155 2.411685 10.260552 8.887809 8.675475 2.469745 1.418789 1.419014 0.000000 4.335761 4.566774 2.692176 2.566266 4.135335 2.172436 1.104552 2.869678 2.192337 3.049161 3.502796 3.858877 2.844188 5.569916 4.631081 4.168689 6.230133 6.501896 5.934036 5.978099 5.237732 6.765426 6.455970 0.000000 3.566402 5.155329 2.531942 3.010766 3.108091 2.235135 1.099927 3.416319 2.232707 3.417240 2.745749 4.425928 3.085524 4.329189 5.196772 4.580963 4.994831 5.498398 4.413943 6.599212 5.591068 7.337310 6.912373 1.768174 0.000000 3.542067 2.518345 5.156412 3.006439 3.114525 2.234475 3.416170 1.099885 3.417263 2.232932 2.738979 3.075572 4.423064 4.316905 4.570896 5.190060 4.997817 4.368488 5.489621 5.579050 6.592517 6.901234 7.328376 3.922034 4.275372 0.000000 4.322783 2.700736 4.558139 2.563277 4.138491 2.171940 2.868778 1.104676 3.047583 2.192467 3.499395 2.846801 3.850348 5.563519 4.165929 4.623146 6.231522 5.899397 6.508110 5.236190 5.968316 6.451280 6.757285 2.865919 3.921470 1.768645 0.000000 5.583370 5.917118 4.874985 4.466215 4.308601 3.387931 2.196827 3.261709 1.103834 2.222503 4.405219 5.612061 5.086134 5.624400 6.695302 6.439019 5.680749 6.721947 6.286884 8.017220 7.576727 8.960569 8.769683 2.358101 2.806746 4.247185 3.516433 0.000000 4.700245 5.922905 4.892234 4.497194 2.946669 3.120785 2.210905 3.271627 1.107231 2.223802 3.484846 5.670387 5.156046 4.057646 6.838365 6.590410 3.977136 5.301663 4.725514 8.198317 7.772805 9.181020 8.996820 3.045946 2.427094 4.007118 4.010871 1.763794 0.000000 4.686820 4.880918 5.927068 4.494137 2.946360 3.118540 3.270074 2.210138 2.223179 1.107072 3.478585 5.148823 5.670088 4.046242 6.584056 6.835446 3.975323 4.677018 5.311309 7.764731 8.196149 8.990042 9.176807 4.010769 4.004455 2.427051 3.046354 2.960009 2.375386 0.000000 5.574802 4.875841 5.915968 4.465955 4.310251 3.388449 3.262986 2.196884 2.222501 1.103788 4.402762 5.087038 5.609678 5.617831 6.438103 6.692659 5.680333 6.242633 6.740438 7.575887 8.013597 8.767606 8.957295 3.519321 4.247864 2.806686 2.358819 2.377295 2.959370 1.764817 0.000000 3.221050 4.937125 4.934000 4.007773 1.020740 2.590807 2.803875 2.821363 2.474373 2.486341 2.064519 4.889552 4.888375 2.159497 6.155146 6.154756 2.458354 3.226346 3.229284 7.421932 7.421215 8.505621 8.505324 3.878807 2.994218 3.023240 3.893520 3.538401 2.096819 2.115559 3.550855 0.000000 4.802323 6.633597 7.257213 6.260193 2.702519 4.930576 5.258481 4.828805 4.632884 4.322407 4.025316 6.874928 7.183269 2.205020 8.174149 8.331454 1.106835 2.785468 3.514597 9.304799 9.585238 10.448850 10.573029 6.327521 5.348120 4.586428 5.912797 5.546448 3.967742 3.392929 5.151135 2.468458 0.000000 5.123835 7.665047 7.695135 7.093295 3.410355 5.900131 6.181994 6.178353 5.826698 5.823319 4.674153 7.754634 7.770672 2.183942 8.879823 8.888508 1.103436 2.787174 2.786942 9.991451 10.007053 11.005148 11.012146 7.286492 5.972121 5.966032 7.282989 6.753373 5.028454 5.020691 6.748418 3.550335 1.785418 0.000000 4.800758 7.247767 6.646467 6.263289 2.702455 4.937824 4.835372 5.277957 4.341912 4.659173 4.026255 7.177945 6.882111 2.204785 8.326578 8.176073 1.106776 3.514427 2.785832 9.576382 9.307832 10.566185 10.447286 5.919486 4.583047 5.369519 6.346922 5.172613 3.414113 3.997257 5.575574 2.470230 1.800670 1.785648 0.000000 2.462347 4.806478 6.000868 4.861261 2.756289 4.324892 5.454448 4.817089 5.860096 5.490462 2.866646 4.962379 5.575588 2.191735 5.874593 6.195157 3.501325 1.101875 2.799446 6.713359 7.277607 7.722746 7.970621 6.365991 5.454970 4.279585 5.732315 6.963077 5.696275 5.103928 6.489385 3.656971 3.790725 3.804457 4.364174 0.000000 3.636680 5.200626 6.938142 5.506699 2.752632 4.606792 5.625383 4.568202 5.549935 4.888782 3.415425 5.638360 6.506499 2.200135 6.835128 7.282098 2.771439 1.105320 3.516597 7.718768 8.512109 8.890879 9.240811 6.600965 5.826735 3.888681 5.563400 6.618696 5.304052 4.199619 5.772565 3.237998 2.557407 3.118559 3.795960 1.793346 0.000000 4.031365 6.448245 7.380565 6.424203 3.454892 5.627065 6.497705 5.977594 6.589716 6.266018 4.152174 6.664307 7.132442 2.189347 7.641212 7.890286 2.801340 1.105301 2.787507 8.506702 8.958591 9.508756 9.711103 7.523718 6.404016 5.447418 7.000627 7.669999 6.153060 5.613869 7.246036 4.135425 3.153394 2.593630 3.817109 1.794340 1.793357 0.000000 3.633543 6.911425 5.249577 5.517934 2.754549 4.628376 4.616067 5.649289 4.948902 5.591879 3.420501 6.492825 5.664333 2.200079 7.270273 6.843772 2.771291 3.516649 1.105299 8.488837 7.731202 9.223350 8.889065 5.610636 3.941461 5.836876 6.625985 5.840773 4.270414 5.338398 6.663738 3.243445 3.796254 3.117723 2.557633 3.816724 4.370330 3.799630 0.000000 4.028876 7.331034 6.509446 6.429215 3.455711 5.637066 6.012051 6.497574 6.302259 6.602532 4.154148 7.105790 6.696232 2.189442 7.872727 7.655375 2.802087 2.787204 1.105369 8.926311 8.531522 9.691952 9.515164 7.035442 5.494507 6.387722 7.524232 7.289492 5.661201 6.156285 7.682333 4.138107 3.817581 2.594130 3.154957 3.143994 3.799649 2.567546 1.793416 0.000000 2.458195 5.949864 4.875069 4.867280 2.756200 4.336994 4.857266 5.454622 5.529490 5.874380 2.868715 5.547047 4.998109 2.191208 6.175944 5.889367 3.501051 2.799400 1.101823 7.243574 6.738647 7.949996 7.728137 5.772426 4.335872 5.436955 6.366918 6.534998 5.153008 5.700121 6.977064 3.658674 4.363962 3.804302 3.790503 2.596999 3.816312 3.144947 1.793334 1.794409 0.000000 5.387201 3.016913 5.749564 4.252024 7.183529 5.499949 6.745238 5.748196 7.817910 7.290743 5.913105 2.930615 4.532939 8.087092 2.176753 3.448198 9.425237 7.691158 8.485798 1.094438 3.974303 2.201242 3.469564 6.566176 7.239016 5.533845 5.340690 8.428824 8.597464 7.861090 7.678593 7.694553 9.413376 10.184980 9.883278 6.797302 7.667021 8.569761 8.990325 9.293727 7.699709 0.000000 5.422060 5.749579 3.016833 4.251827 7.195341 5.502816 5.752950 6.741126 7.294093 7.817037 5.929160 4.532835 2.930796 8.115445 3.448249 2.176820 9.443487 8.528638 7.729729 3.974306 1.094440 3.469543 2.201213 5.338603 5.547538 7.234236 6.554421 7.678314 7.871279 8.597475 8.424413 7.693433 9.896322 10.212030 9.421042 7.752357 9.024828 9.345239 7.694165 8.616609 6.845599 5.068587 0.000000 6.844368 5.316490 6.327943 5.736735 8.913218 7.176774 8.162352 7.774445 9.471795 9.260970 7.556740 4.785200 5.364669 9.758000 3.409738 3.891388 11.197718 9.489073 9.810650 2.179861 3.453890 1.095387 2.176324 7.824164 8.426412 7.757760 7.346790 9.994295 10.231157 9.931875 9.690424 9.499699 11.367000 11.917182 11.557723 8.506294 9.679477 10.288680 10.214867 10.587316 8.869545 2.537341 4.366918 0.000000 6.857881 6.328035 5.316357 5.736659 8.917894 7.177850 7.779846 8.157172 9.264047 9.469689 7.562916 5.364498 4.785390 9.769558 3.891399 3.409767 11.205268 9.834704 9.498445 3.453871 2.179894 2.176303 1.095385 7.350637 7.769804 8.417709 7.814992 9.692367 9.939623 10.227478 9.990470 9.499245 11.566928 11.928549 11.366322 8.898839 10.238947 10.615447 9.680394 10.301848 8.518227 4.366925 2.537328 2.492201 0.000000 C18H22N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:17,18,19,22,23,9,10,20,21,7,8,15,16,12,13,11,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:45O1O1O1NNCCCCCC3C3C3CC3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s5;s12;s13s15;s14;s14;s14;s15;s16;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4690462 0.1628087 0.1520133 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= 16653 NPrTT= 84804 LenC2= 14641 LenP2D= 46037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.41D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1032.44532432471 -1032.15687087482 0.288453449892 -1032.81959492325 -0.662724048437 -1032.95566916710 -0.136074243850 -1032.99737717206 -0.041708004952 -1033.00290441375 -0.005527241694 -1033.00379972677 -0.000895313018 -1033.00389791167 -0.000098184900 -1033.00390828854 -0.000010376868 -1033.00405479730 -0.000146508766 -1033.00405850379 -0.000003706485 -1033.00405508963 0.000003414161 -1033.00406006386 -0.000004974236 -1033.00406033025 -0.000000266392 -1033.00406033252 -0.000000002266 -1033.00406033323 -0.000000000715 -1033.00406033327 -0.000000000033 -1033.00406033328 -0.000000000010 -1033.00406033 18 1.027904342968e+03 -6.411951725142e+03 2.348986645468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 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= 770000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.92D+02 1.57D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.31D+02 5.01D+00. 135 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.11D-01 1.19D-01. 135 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 4.01D-04 2.24D-03. 89 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.46D-08 1.74D-05. 10 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.96D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.95D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 641 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.560 31.786 167.970 0.539 -1.060 200.644 436.431 79.572 276.546 1.634 -4.861 473.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8066.700S 2018-02-14T07:42:52.000+01:00 -18.76014 -18.76000 -18.72910 -14.04868 -14.02245 -10.01905 -10.01892 -9.99577 -9.96551 -9.95500 -9.93177 -9.93146 -9.92928 -9.92924 -9.92894 -9.92870 -9.90501 -9.90475 -9.90059 -9.90033 -9.89661 -9.87691 -9.87678 -0.97790 -0.96068 -0.94283 -0.87647 -0.84522 -0.80449 -0.76895 -0.72116 -0.71796 -0.70092 -0.66032 -0.65243 -0.62776 -0.61416 -0.60694 -0.58984 -0.56792 -0.55396 -0.53584 -0.51594 -0.51170 -0.50323 -0.46735 -0.45855 -0.44848 -0.42755 -0.42433 -0.42123 -0.40971 -0.40471 -0.40304 -0.40166 -0.38718 -0.38150 -0.37860 -0.36983 -0.36011 -0.35627 -0.34976 -0.34608 -0.34214 -0.34020 -0.33176 -0.32907 -0.32870 -0.32507 -0.31846 -0.31150 -0.30523 -0.30505 -0.30418 -0.29283 -0.29269 -0.28200 -0.24920 -0.24731 -0.23725 -0.22925 -0.21492 -0.21338 -0.19791 -0.11233 -0.07086 -0.02204 -0.01319 0.01932 0.03589 0.05950 0.08931 0.09336 0.09547 0.09900 0.10312 0.10769 0.10931 0.11454 0.11806 0.12118 0.12413 0.12780 0.12844 0.13243 0.13511 0.14720 0.14788 0.16060 0.16282 0.16488 0.16836 0.17209 0.18470 0.18726 0.18813 0.19091 0.19817 0.20135 0.20189 0.20875 0.21401 0.22298 0.23092 0.24098 0.24377 0.25042 0.25068 0.26042 0.26422 0.27096 0.27178 0.27332 0.27880 0.28059 0.28597 0.28655 0.29441 0.29642 0.30210 0.30997 0.31413 0.31474 0.32271 0.32693 0.33480 0.33567 0.34827 0.34919 0.35458 0.35610 0.36406 0.36704 0.37341 0.37759 0.38251 0.38425 0.38837 0.38923 0.39788 0.40970 0.41080 0.42323 0.42850 0.43447 0.43895 0.44085 0.45573 0.46437 0.46923 0.47426 0.49150 0.49747 0.50885 0.51074 0.51828 0.52925 0.53327 0.54257 0.54511 0.56835 0.58552 0.58909 0.60001 0.60677 0.61982 0.62570 0.63204 0.65528 0.68493 0.68906 0.71752 0.74240 0.74747 0.77323 0.77928 0.79278 0.80832 0.83773 0.84425 0.84632 0.86714 0.89444 0.90704 0.91038 0.91375 0.92691 0.93821 0.94043 0.95361 0.96673 0.96867 0.97731 0.99045 0.99850 1.00405 1.02868 1.03173 1.03701 1.05822 1.06889 1.08795 1.09390 1.09828 1.11348 1.12849 1.14881 1.15130 1.16635 1.17299 1.17930 1.19058 1.20902 1.22208 1.22417 1.23671 1.24034 1.25532 1.26912 1.27639 1.28669 1.31511 1.33903 1.41162 1.44460 1.50810 1.53659 1.55942 1.67894 1.74389 1.80586 22.27770 22.44583 22.47839 22.51575 22.54770 22.56502 22.57661 22.58532 22.61241 22.63413 22.63856 22.64726 22.64958 22.67466 22.68044 22.69093 22.69594 22.78215 31.53264 31.54755 41.53788 41.56863 41.60752 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 O O O 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 -0.270300 -0.199342 -0.199891 -0.311302 -0.423761 0.231192 -0.480277 -0.478880 -0.485762 -0.485283 0.225918 0.110668 0.107153 0.308306 0.179086 0.177626 -0.756453 -0.689235 -0.689178 -0.358770 -0.358558 -0.213685 -0.213616 0.230485 0.268491 0.269459 0.229899 0.231367 0.223917 0.224624 0.230958 0.327856 0.216967 0.231039 0.217275 0.271535 0.206483 0.204296 0.206574 0.204138 0.271723 0.267866 0.267780 0.235804 0.235806 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 O O O N N C C C C C C C C C C C C C C C C C C -0.270300 -0.199342 -0.199891 -0.311302 -0.095905 0.231192 0.018699 0.020479 -0.030479 -0.029700 0.225918 0.110668 0.107153 0.308306 0.179086 0.177626 -0.091172 -0.006920 -0.006743 -0.090904 -0.090778 0.022119 0.022190 0.00000 4.41022904e-01 6.98985816e-01 7.45509850e-03 2.70560153e+02 3.17864081e+01 1.67969739e+02 5.39098980e-01 -1.06011964e+00 2.00644081e+02 -37.6876 -11.6303 -9.0364 -7.7362 0.0004 0.0006 0.0009 25.6620 31.6514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.6538 25.3760 31.5477 65.0058 84.5902 94.7330 127.1089 137.2389 138.6428 144.9168 162.8234 182.1016 195.0820 197.4475 216.9183 249.0625 259.5296 261.7450 265.5059 310.3301 313.7304 348.3749 348.4862 355.4528 386.6693 413.2153 422.4049 450.4300 456.6943 461.8254 489.4779 525.6883 556.1562 592.4362 631.8816 651.1207 655.6522 691.3252 709.4878 720.3442 727.4469 767.4535 785.7333 786.0218 793.3635 794.9582 835.2619 855.3672 875.1891 901.6790 905.2929 913.8734 915.9485 925.0657 951.0782 963.9291 973.5396 988.0090 1004.6090 1005.7361 1031.1725 1032.1305 1033.2084 1041.4578 1051.3034 1074.8713 1092.1339 1125.3903 1164.0763 1173.1530 1174.2086 1197.1204 1205.3776 1211.4805 1225.3779 1227.6937 1228.6466 1236.1124 1266.7873 1281.5336 1286.9370 1300.4055 1305.5867 1310.9617 1332.1385 1372.7893 1373.4887 1398.1709 1416.2316 1449.1095 1454.1366 1454.4341 1458.0110 1458.9388 1465.5412 1468.8639 1473.0261 1483.7753 1488.8677 1490.7907 1501.6617 1506.4514 1605.2526 1618.3096 1620.9583 1627.7535 1679.3734 2971.1821 2982.8786 2983.1152 2987.3655 3000.3583 3022.7994 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