Gaussian 09 GINC-KIMIK2098 CBGUSER 000146593 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2109999999998 0 1 AuxInfo=1/0/N:10,13,25,20,17,18,21,22,14,15,23,6,12,24,9,11,16,19,7,8,5,2,3,4,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s17;s18;s3s4;s5s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22791.inp" -scrdir="/scratch/" chk=000146593.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146593 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 22 22 23 23 25 25 25 8 11 8 20 16 23 19 23 24 25 7 8 10 26 9 12 27 13 11 14 28 29 30 15 17 18 31 32 33 16 34 19 35 19 21 36 22 37 38 39 40 24 41 24 42 43 44 45 46 47 1.4392 1.3694 1.4314 1.4175 1.361 1.4422 1.3606 1.4421 1.3609 1.427 1.5595 1.5486 1.5371 1.0987 1.5215 1.5267 1.1005 1.5328 1.4109 1.4082 1.0941 1.0949 1.0945 1.4005 1.3896 1.3897 1.0963 1.0963 1.0949 1.3804 1.0853 1.3776 1.0849 1.3728 1.3948 1.0863 1.395 1.0864 1.0939 1.0948 1.0937 1.3951 1.0865 1.3949 1.0846 1.0961 1.0961 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 19 24 7 7 7 8 8 10 6 6 6 9 9 12 1 1 1 2 2 6 7 7 11 6 6 6 28 28 29 1 1 9 7 7 17 8 8 8 31 31 32 9 9 16 11 11 19 3 3 14 12 12 21 12 12 22 4 4 15 2 2 2 38 38 39 17 17 24 18 18 24 3 3 3 4 4 43 5 5 21 5 5 5 45 45 46 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 11 20 23 23 25 8 10 26 10 26 26 9 12 27 12 27 27 2 6 13 6 13 13 11 14 14 28 29 30 29 30 30 9 15 15 17 18 18 31 32 33 32 33 33 16 34 34 19 35 35 14 19 19 21 36 36 22 37 37 15 16 16 38 39 40 39 40 40 24 41 41 24 42 42 4 43 44 43 44 44 21 22 22 45 46 47 46 47 47 115.0869 111.1574 100.9745 100.9714 117.0727 109.7661 110.2912 109.3386 112.7133 106.927 107.6835 111.6897 111.0197 107.3915 112.8209 105.0129 108.5348 111.505 109.6025 105.4614 109.7642 108.3337 112.1238 120.7341 120.3649 118.8806 111.2495 111.4725 111.3291 108.059 106.6221 107.8976 123.1374 115.5452 121.3143 119.6248 119.628 120.7472 110.5459 112.0802 112.1934 105.2577 108.6767 107.7846 118.5848 121.4047 120.0088 117.8219 121.1696 120.9985 125.8985 112.3622 121.7392 119.6336 121.142 119.2244 119.6275 121.443 118.9269 126.0236 112.4021 121.5719 111.3297 107.2345 113.4969 106.5015 110.7716 107.103 119.9973 119.6752 120.3275 119.9967 116.1696 123.8336 113.2894 108.6885 108.6769 108.6905 108.6803 108.728 119.9771 120.0252 119.9977 111.5512 111.5489 107.1687 112.2732 106.9669 106.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 20 20 20 8 8 8 23 23 16 16 16 23 23 19 19 19 25 25 24 24 24 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 6 6 12 12 27 27 6 6 9 9 27 27 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 11 11 1 1 9 9 7 7 18 18 7 7 17 17 9 9 34 34 11 11 35 35 3 3 14 14 12 12 36 36 12 12 37 37 17 17 41 41 18 18 42 42 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 6 6 6 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 8 8 8 11 11 8 8 8 20 20 20 16 16 23 23 23 19 19 23 23 23 24 24 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 2 6 13 9 15 1 6 13 38 39 40 14 19 4 43 44 15 16 3 43 44 21 22 45 46 47 9 12 27 9 12 27 9 12 27 1 2 13 1 2 13 1 2 13 28 29 30 28 29 30 28 29 30 11 14 11 14 11 14 17 18 17 18 17 18 31 32 33 31 32 33 31 32 33 1 15 1 15 16 34 16 34 19 35 19 35 21 36 21 36 22 37 22 37 3 19 3 19 4 16 4 16 4 15 4 15 24 41 24 41 24 42 24 42 5 22 5 22 5 21 5 21 -66.9095 54.835 175.7187 -23.5297 157.1049 -58.3497 179.9994 57.2716 -77.6873 166.1837 48.1091 -179.7098 0.1647 -0.2073 120.7169 -121.1104 -179.4867 -0.0584 0.1679 -120.7552 121.0691 -179.9993 -0.0317 63.2136 -63.2348 179.9833 37.1807 164.0503 -77.4462 161.9524 -71.1781 47.3254 -79.8196 47.05 165.5534 -61.7072 61.0758 -178.4679 174.9325 -62.2846 58.1718 56.7944 179.5773 -59.9663 176.6701 -62.6407 57.8975 -60.262 60.4273 -179.0345 57.4313 178.1205 -61.3413 -7.2609 174.4015 -133.1465 48.5159 108.8246 -69.513 117.5742 -62.4173 -116.1805 63.828 -0.2368 179.7718 -72.9483 44.1373 165.5687 167.5571 -75.3573 46.0741 46.2744 163.36 -75.2086 -1.3527 177.9771 177.0093 -3.6609 -178.8786 0.6467 2.7532 -177.7215 -178.306 0.5561 2.316 -178.8219 -179.988 -0.0154 0.0033 179.9759 179.9939 -0.5991 0.0026 179.4095 179.2355 -0.6279 -0.2965 179.84 179.2771 -0.1024 0.4131 -178.9665 -0.0733 179.3839 179.8071 -0.7357 -0.015 179.9919 -179.9881 0.0188 0.0031 179.873 -179.4187 0.4511 179.9884 0.0208 -0.0186 -179.9862 -179.9824 -0.0148 0.1582 -179.8742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16198 LenP2D= 50626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.17D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00292 0.00412 0.00453 0.00686 0.01010 0.01282 0.01335 0.01359 0.01387 0.01646 0.01714 0.02027 0.02154 0.02156 0.02157 0.02162 0.02169 0.02178 0.02184 0.02190 0.02200 0.02207 0.02210 0.02238 0.02246 0.02350 0.02363 0.03227 0.03519 0.04459 0.04937 0.05243 0.05444 0.05521 0.05568 0.05620 0.05693 0.06270 0.06415 0.07479 0.09689 0.09981 0.10065 0.10604 0.10695 0.10752 0.11681 0.11945 0.12374 0.14968 0.15218 0.15796 0.15933 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16028 0.16060 0.16085 0.16156 0.17117 0.18181 0.19615 0.21985 0.22639 0.23109 0.23728 0.23932 0.24143 0.24529 0.24927 0.24981 0.25046 0.25065 0.26114 0.27300 0.28294 0.28963 0.29645 0.29836 0.29946 0.31063 0.33657 0.33799 0.34044 0.34082 0.34119 0.34142 0.34192 0.34210 0.34252 0.34257 0.34277 0.34310 0.34356 0.34370 0.34391 0.34764 0.35169 0.35237 0.35238 0.35381 0.35396 0.35856 0.36197 0.37149 0.38304 0.39876 0.40643 0.42084 0.42257 0.42319 0.42701 0.44270 0.45157 0.45298 0.46843 0.47071 0.47272 0.47493 0.47951 0.48151 0.49692 0.51410 0.53452 0.55079 RFO step: Lambda=-2.23706294D-07. 1 2 3 0.00131637 0.00000200 0.00000000 0.00000233 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.81837 2.67362 2.75627 2.77847 2.69125 2.80546 2.67923 2.81520 2.65559 2.76705 2.95769 2.92895 2.91496 2.09592 2.89874 2.89138 2.09621 2.89452 2.68214 2.69663 2.08668 2.08706 2.08497 2.68857 2.68179 2.67622 2.08446 2.08405 2.08274 2.63091 2.06573 2.63072 2.06290 2.66392 2.66119 2.07289 2.66852 2.07278 2.09247 2.08071 2.08881 2.67638 2.06790 2.67973 2.06797 2.08688 2.08663 2.09330 2.09311 2.07868 2.03504 2.02334 1.84023 1.83917 2.04908 1.91708 1.95071 1.88833 1.95029 1.84807 1.90548 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0.99597 3.08808 0.93170 3.03448 -1.15659 -0.31400 2.85647 -2.49784 0.67263 1.70540 -1.40732 1.92807 -1.19236 -2.17335 0.98941 -0.09918 3.06358 -1.26884 0.80459 2.91378 2.94360 -1.26616 0.84303 0.82171 2.89514 -1.27886 0.02354 -3.13417 3.13672 -0.02099 3.12828 -0.03336 0.01492 3.13647 3.13798 -0.00774 0.01125 -3.13448 -3.11680 0.02516 0.00434 -3.13689 3.11544 -0.04572 -0.00564 3.11638 3.13699 -0.00022 0.01565 -3.12156 3.14034 0.00422 0.00299 -3.13312 -0.00145 3.13551 3.13646 -0.00977 0.00046 -3.13939 -3.14150 0.00184 0.00213 3.13797 -3.11998 0.01587 3.14104 -0.00411 -0.00225 3.13578 3.14053 0.00284 0.00479 -3.13290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.008985 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.280055e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 22 22 23 23 25 25 25 8 11 8 20 16 23 19 23 24 25 7 8 10 26 9 12 27 13 11 14 28 29 30 15 17 18 31 32 33 16 34 19 35 19 21 36 22 37 38 39 40 24 41 24 42 43 44 45 46 47 1.4914 1.4148 1.4586 1.4703 1.4241 1.4846 1.4178 1.4897 1.4053 1.4643 1.5651 1.5499 1.5425 1.1091 1.5339 1.5301 1.1093 1.5317 1.4193 1.427 1.1042 1.1044 1.1033 1.4227 1.4191 1.4162 1.103 1.1028 1.1021 1.3922 1.0931 1.3921 1.0916 1.4097 1.4082 1.0969 1.4121 1.0969 1.1073 1.1011 1.1053 1.4163 1.0943 1.4181 1.0943 1.1043 1.1042 1.1077 1.1076 1.1 -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 = -0.0001|-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 = -0.0001|-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 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 8 8 16 19 24 7 7 7 8 8 10 6 6 6 9 9 12 1 1 1 2 2 6 7 7 11 6 6 6 28 28 29 1 1 9 7 7 17 8 8 8 31 31 32 9 9 16 11 11 19 3 3 14 12 12 21 12 12 22 4 4 15 2 2 2 38 38 39 17 17 24 18 18 24 3 3 3 4 4 43 5 5 21 5 5 5 45 45 46 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 11 20 23 23 25 8 10 26 10 26 26 9 12 27 12 27 27 2 6 13 6 13 13 11 14 14 28 29 30 29 30 30 9 15 15 17 18 18 31 32 33 32 33 33 16 34 34 19 35 35 14 19 19 21 36 36 22 37 37 15 16 16 38 39 40 39 40 40 24 41 41 24 42 42 4 43 44 43 44 44 21 22 22 45 46 47 46 47 47 116.5991 115.9287 105.4374 105.3765 117.4034 109.8407 111.7674 108.1934 111.7432 105.8865 109.176 110.7957 111.025 106.2035 112.7564 107.5731 108.1734 109.5902 109.9382 103.381 105.5442 113.4977 114.8795 120.9587 120.3473 118.6735 111.5585 110.3532 110.3248 108.336 107.6828 108.4837 122.8832 114.3635 122.7473 120.9581 121.2236 117.8073 110.0393 110.3302 110.5917 107.7688 108.9114 109.1375 118.4773 120.2617 121.2509 116.6205 120.431 122.9481 127.8766 110.383 121.7401 121.506 119.296 119.198 121.6883 119.3527 118.9497 127.5427 110.7253 121.7313 111.532 105.1967 111.0146 109.3685 109.7828 109.8426 119.7467 121.5586 118.6946 119.4144 119.4661 121.1186 108.0777 109.1254 109.1372 108.7961 108.8142 112.7821 115.4985 124.6651 119.8361 111.3941 111.3754 105.1424 109.513 109.6586 109.6661 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 20 20 20 8 8 8 23 23 16 16 16 23 23 19 19 19 25 25 24 24 24 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 6 6 12 12 27 27 6 6 9 9 27 27 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 11 11 1 1 9 9 7 7 18 18 7 7 17 17 9 9 34 34 11 11 35 35 3 3 14 14 12 12 36 36 12 12 37 37 17 17 41 41 18 18 42 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 6 6 6 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 8 8 8 11 11 8 8 8 20 20 20 16 16 23 23 23 19 19 23 23 23 24 24 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 2 6 13 9 15 1 6 13 38 39 40 14 19 4 43 44 15 16 3 43 44 21 22 45 46 47 9 12 27 9 12 27 9 12 27 1 2 13 1 2 13 1 2 13 28 29 30 28 29 30 28 29 30 11 14 11 14 11 14 17 18 17 18 17 18 31 32 33 31 32 33 31 32 33 1 15 1 15 16 34 16 34 19 35 19 35 21 36 21 36 22 37 22 37 3 19 3 19 4 16 4 16 4 15 4 15 24 41 24 41 24 42 24 42 5 22 5 22 5 21 5 -69.9445 45.6299 168.7446 -15.6821 165.1877 -60.8492 -179.1886 54.1487 -71.4838 170.0516 51.2913 -179.708 0.091 -0.0696 118.0898 -118.2573 -179.6679 0.0326 0.0239 -118.346 118.418 179.6548 -0.1253 61.4085 -61.1787 -179.8847 47.0256 173.1298 -69.5054 171.6464 -62.2494 55.1154 -68.1192 57.985 175.3498 -61.6107 56.4958 -177.6884 173.7545 -68.139 57.6768 54.992 173.0984 -61.0857 172.9634 -66.5495 53.3186 -63.4833 57.0037 176.8719 53.3059 173.7929 -66.3389 -18.0124 163.6566 -143.1454 38.5236 97.6701 -80.6609 110.4068 -68.3629 -124.5849 56.6453 -5.7495 175.4807 -72.5676 46.2201 167.0627 168.797 -72.4152 48.4273 47.2142 166.002 -73.1555 1.3952 -179.5469 179.7536 -1.1885 179.2221 -1.9215 0.8534 179.7098 179.7638 -0.4681 0.6323 -179.5996 -178.5518 1.4759 0.2588 -179.7135 178.4722 -2.6439 -0.3351 178.5488 179.7538 -0.0247 0.9093 -178.8692 179.911 0.2403 0.1492 -179.5214 -0.0803 179.6405 179.7331 -0.5461 0.0258 -179.8753 -180.0018 0.097 0.1252 179.7982 -178.763 0.91 179.9647 -0.2438 -0.1313 179.6602 179.9409 0.1698 0.2735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,17,18,21,22,14,15,23,6,12,24,9,11,16,19,7,8,5,2,3,4,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s17;s18;s3s4;s5s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372864 0.000000 5.466241 6.341859 0.000000 4.780633 6.157808 2.409186 0.000000 8.101322 8.514180 7.783382 9.341317 0.000000 2.442300 2.438447 6.232796 6.427252 6.394158 0.000000 2.941652 2.934219 4.981560 5.649647 5.666936 1.559485 0.000000 1.439200 1.431377 6.289838 5.980178 7.865824 1.548579 2.542339 0.000000 2.445054 3.157713 3.688630 4.129087 6.412516 2.549701 1.521540 2.799691 0.000000 3.816897 2.990804 7.491957 7.874722 6.492580 1.537125 2.541131 2.568863 3.873235 0.000000 1.369382 2.913888 4.103458 3.672572 7.559132 2.833823 2.549522 2.370174 1.410930 4.306137 0.000000 4.204934 4.415740 5.303597 6.364273 4.140280 2.543738 1.526656 3.881927 2.539217 3.123145 3.717606 0.000000 2.365763 2.403838 7.705968 7.123692 8.805662 2.556425 3.921201 1.532766 4.273772 3.049252 3.643051 5.079561 0.000000 3.704469 4.330882 2.441494 3.572851 6.323920 3.869833 2.542539 4.180424 1.408240 5.064496 2.427586 3.029012 5.667399 0.000000 2.343213 3.999075 3.569055 2.440000 8.447098 4.226332 3.843847 3.606210 2.450743 5.703321 1.400506 4.867718 4.689933 2.820283 0.000000 4.118036 5.076720 1.361012 2.271487 7.357455 4.939550 3.798413 4.940533 2.397637 6.256904 2.750871 4.336092 6.347888 1.380361 2.400576 0.000000 5.427552 5.192123 5.830948 7.265240 3.658299 3.590991 2.521690 4.938739 3.575111 3.696695 4.885967 1.389581 6.134825 3.731958 5.994640 5.075148 0.000000 4.470897 5.272415 5.585561 6.473933 3.658703 3.104775 2.521819 4.410390 3.129365 3.842932 4.039369 1.389685 5.413815 3.580791 5.043908 4.662968 2.415925 0.000000 3.599700 4.945947 2.271301 1.360599 8.327401 5.080022 4.298671 4.716640 2.777224 6.519624 2.379085 5.085195 5.948054 2.404967 1.377576 1.372846 6.038668 5.277861 0.000000 2.790427 1.417456 6.817674 6.207979 9.868896 3.715992 4.232963 2.350026 4.103094 4.294654 3.460103 5.745285 2.768721 5.162746 4.154517 5.604776 6.561093 6.519857 5.185241 0.000000 6.610556 6.549672 6.559009 8.162286 2.386514 4.751467 3.805266 6.184294 4.748655 4.761082 6.045995 2.406909 7.290623 4.732542 7.076641 5.978889 1.394831 2.789794 7.014492 7.926326 0.000000 5.850739 6.613684 6.341836 7.466642 2.386931 4.395702 3.805496 5.771274 4.422892 4.875697 5.385040 2.407082 6.695406 4.614318 6.291627 5.633237 2.789809 1.395013 6.371302 7.892401 2.416128 0.000000 5.754560 6.886892 1.442175 1.442121 9.007419 7.005194 5.952547 6.801219 4.505889 8.374114 4.484268 6.435918 8.092005 3.521178 3.518455 2.163228 7.119334 6.596041 2.162825 7.106449 7.883607 7.414419 0.000000 6.788687 7.161772 6.791783 8.252554 1.360895 5.078476 4.306041 6.534893 5.093123 5.265269 6.254354 2.779385 7.533322 5.106713 7.204347 6.223668 2.416084 2.416074 7.160020 8.511710 1.395060 1.394876 8.018322 0.000000 8.538501 9.272498 8.302173 9.675080 1.426958 7.021611 6.443320 8.446779 7.051075 7.248958 8.043228 4.955728 9.274220 6.998099 8.834131 7.892539 4.793352 4.103808 8.738962 10.580472 3.670907 2.709032 9.397716 2.378209 0.000000 2.628833 3.359357 6.492484 6.573820 6.101991 1.098698 2.184929 2.143823 2.955328 2.143802 3.090042 2.682860 2.758354 4.230502 4.379688 5.210168 3.896655 2.711423 5.268596 4.486299 4.836332 3.944467 7.199533 4.855748 6.523671 0.000000 3.524178 2.739433 5.193306 6.029242 6.106418 2.160766 1.100457 2.894759 2.096079 2.644317 3.133926 2.147039 4.283467 2.836334 4.357706 4.107768 2.568646 3.411756 4.713932 4.055190 3.961627 4.553930 6.233620 4.771319 7.056636 3.059204 0.000000 4.124896 3.390505 8.384017 8.548589 7.194417 2.186092 3.504381 2.836261 4.707073 1.094145 4.892218 4.073888 2.721131 5.986403 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AuxInfo=1/0/N:10,13,25,20,17,18,21,22,14,15,23,6,12,24,9,11,16,19,7,8,5,2,3,4,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s17;s18;s3s4;s5s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410483 0.000000 5.588964 6.623852 0.000000 4.902020 6.460031 2.407466 0.000000 8.431074 8.437939 7.884630 9.617945 0.000000 2.490615 2.396104 6.316717 6.517724 6.501998 0.000000 2.979442 2.822944 5.095987 5.751279 5.784132 1.565141 0.000000 1.491417 1.458553 6.498312 6.192699 8.011639 1.549935 2.549249 0.000000 2.489319 3.213171 3.787069 4.218519 6.564027 2.550966 1.533947 2.877341 0.000000 3.863796 2.973114 7.641824 8.014693 6.416705 1.542533 2.572876 2.559894 3.919887 0.000000 1.414821 3.021427 4.182259 3.756830 7.820136 2.861143 2.570494 2.472976 1.419326 4.364166 0.000000 4.327412 4.274890 5.356724 6.471409 4.254830 2.551291 1.530055 3.907703 2.551428 3.066244 3.791666 0.000000 2.372303 2.501010 7.853688 7.268501 8.994858 2.597314 3.951614 1.531716 4.321464 3.082883 3.696751 5.140445 0.000000 3.768768 4.468050 2.530042 3.645559 6.364890 3.874917 2.569278 4.295551 1.426997 5.127898 2.448351 2.982057 5.742071 0.000000 2.384663 4.179852 3.647424 2.520615 8.769775 4.268815 3.895997 3.731778 2.494651 5.780707 1.422729 4.974698 4.748051 2.874274 0.000000 4.184778 5.273450 1.424149 2.326357 7.463205 4.954694 3.834398 5.078698 2.422630 6.329872 2.771981 4.332485 6.430810 1.392218 2.447335 0.000000 5.534270 4.974786 6.083573 7.503032 3.688305 3.580044 2.566899 4.919332 3.684875 3.586680 5.004140 1.419140 6.136679 3.868807 6.172421 5.241346 0.000000 4.745302 5.279070 5.433074 6.512665 3.763740 3.206386 2.567719 4.575526 3.122387 3.837263 4.180627 1.416194 5.628065 3.377462 5.191175 4.518998 2.427897 0.000000 3.651800 5.158182 2.326777 1.417790 8.574127 5.110580 4.348553 4.855704 2.814760 6.599844 2.395219 5.151444 6.020084 2.447529 1.392116 1.409687 6.230035 5.293308 0.000000 2.946273 1.470302 7.195426 6.651709 9.880575 3.776399 4.189090 2.482852 4.236498 4.333466 3.679020 5.684287 2.983579 5.377058 4.467989 5.905055 6.375980 6.656529 5.523640 0.000000 6.778487 6.354990 6.788285 8.424509 2.386255 4.765368 3.868987 6.199762 4.870494 4.635206 6.206406 2.466957 7.328634 4.844775 7.301866 6.139464 1.408242 2.816209 7.233183 7.771678 0.000000 6.148837 6.602239 6.210095 7.550949 2.500510 4.492422 3.874052 5.931799 4.460631 4.836520 5.561543 2.469963 6.907388 4.462994 6.489485 5.533715 2.820527 1.412121 6.440052 8.009742 2.452574 0.000000 5.958446 7.272909 1.484588 1.489737 9.247377 7.172676 6.141296 7.098205 4.683783 8.600242 4.650115 6.589250 8.320341 3.681224 3.678873 2.314689 7.440166 6.596530 2.312911 7.610875 8.199479 7.438488 0.000000 7.041526 7.061527 6.848639 8.449394 1.405277 5.139500 4.382459 6.631132 5.188156 5.173634 6.442710 2.852646 7.666464 5.097344 7.441582 6.269932 2.442983 2.443742 7.328128 8.498752 1.416279 1.418053 8.202077 0.000000 9.033925 9.363470 8.337673 9.983724 1.464260 7.257915 6.656897 8.752940 7.276042 7.289732 8.422321 5.155056 9.641143 7.041807 9.262883 7.995170 4.893991 4.300000 9.035118 10.800259 3.725270 2.888856 9.600718 2.452137 0.000000 2.639545 3.335594 6.387032 6.491727 6.341981 1.109114 2.182612 2.138587 2.841221 2.175654 3.009742 2.758234 2.806274 4.079829 4.290555 5.051707 3.977194 2.883990 5.135049 4.591377 4.960725 4.130740 7.176731 5.024121 6.889557 0.000000 3.459643 2.495640 5.425663 6.164792 6.200268 2.156172 1.109264 2.817143 2.147308 2.725395 3.114163 2.151801 4.243585 2.986536 4.383441 4.234819 2.613613 3.454727 4.795308 3.813294 4.020319 4.621354 6.501422 4.844063 7.241888 3.068377 0.000000 4.184385 3.473551 8.503732 8.671395 7.096664 2.202379 3.539036 2.858301 4.744959 1.104223 4.951866 4.024286 2.792002 6.029283 6.322211 7.154056 4.595618 4.567212 7.276572 4.645868 5.523585 5.502147 9.372130 5.924509 7.853256 2.492883 3.772703 0.000000 4.195818 2.627977 7.880970 8.290411 6.936374 2.187287 2.876193 2.788427 4.219800 1.104426 4.681887 3.537585 3.381378 5.382543 6.083038 6.590007 3.776467 4.576292 6.883113 3.900137 4.919849 5.566422 8.854733 5.709388 7.955132 3.094336 2.578931 1.790634 0.000000 4.669724 3.923711 7.760375 8.412291 5.433902 2.186094 2.769013 3.516720 4.236610 1.103320 4.942029 2.664549 4.112233 5.248746 6.348431 6.542715 2.937438 3.338971 7.003881 5.338230 3.763378 4.089986 8.841845 4.268210 6.334568 2.557801 2.990869 1.782342 1.791566 0.000000 2.713391 3.433467 8.043075 7.446241 8.767467 2.762991 4.217061 2.172734 4.574435 3.272105 3.966275 5.187373 1.103048 5.963707 4.969711 6.636966 6.284228 5.403018 6.221518 4.043543 7.348090 6.605536 8.496633 7.489309 9.265276 2.528354 4.742126 2.802025 3.871290 4.140925 0.000000 2.491192 2.873135 8.057798 7.162062 9.979764 3.529528 4.713399 2.176274 4.800063 4.142491 3.896054 6.016001 1.102833 6.169888 4.681085 6.659195 7.049886 6.497320 6.035409 2.807006 8.287756 7.821853 8.343147 8.630079 10.606091 3.721164 4.950187 3.873691 4.321968 5.188612 1.781975 0.000000 3.348957 2.697514 8.675766 8.235766 9.175364 2.968670 4.369123 2.179069 5.021004 2.885280 4.591199 5.471400 1.102140 6.442274 5.724192 7.254626 6.271128 6.084133 6.953388 3.161614 7.439292 7.283837 9.231886 7.889654 9.904823 3.350836 4.476215 2.390157 2.981222 3.941713 1.794287 1.796638 0.000000 4.671550 5.036423 2.840081 4.496393 5.564712 4.264943 2.779195 4.958544 2.191688 5.292749 3.444331 2.687590 6.431222 1.093137 3.967316 2.170780 3.248524 3.132423 3.441777 6.065904 4.059758 3.971132 4.222730 4.372565 6.329641 4.509572 3.069587 6.277408 5.511570 5.206877 6.640269 6.974284 7.019907 0.000000 2.582801 4.546638 4.513301 2.857357 9.744812 4.857849 4.758722 4.045317 3.476270 6.341423 2.188409 5.914824 4.763850 3.965731 1.091639 3.451253 7.147036 6.090292 2.186942 4.550801 8.297801 7.401973 4.244174 8.412311 10.188702 4.821802 5.226536 6.738107 6.643015 7.017177 4.968371 4.460712 5.788830 5.058803 0.000000 5.676128 4.668047 6.382477 7.770698 4.552079 3.782260 2.766053 4.929661 3.932760 3.621496 5.207588 2.177305 6.175880 4.168284 6.396464 5.530640 1.096928 3.424505 6.491687 5.991675 2.166457 3.917435 7.727484 3.433005 5.854772 4.437363 2.348272 4.681437 3.478729 3.131817 6.501851 7.045832 6.195026 3.583169 7.350652 0.000000 4.215704 5.236938 5.213902 5.953754 4.659529 3.138071 2.770000 4.306687 2.932766 4.068278 3.687402 2.175225 5.252048 3.306867 4.577094 4.228410 3.425200 1.096867 4.770927 6.518741 3.912887 2.167182 6.194642 3.432877 4.950580 2.523986 3.826452 4.648004 4.913694 3.796913 4.901164 6.033345 5.866146 3.379937 5.386161 4.335661 0.000000 3.513734 2.140776 8.233350 7.576086 10.506403 4.219669 4.938047 2.871569 5.135310 4.533622 4.509052 6.384305 2.789275 6.363311 5.305087 6.913662 7.067710 7.307475 6.463242 1.107285 8.433496 8.641173 8.610623 9.141212 11.405825 4.962473 4.613948 4.596098 4.092382 5.605496 3.878109 2.463098 2.714448 7.048728 5.249481 6.688673 7.141323 0.000000 3.839736 2.054961 7.326028 6.957019 10.135452 4.441131 4.572399 3.367411 4.646645 4.865534 4.296594 6.014416 4.015511 5.608881 5.017547 6.139046 6.508924 7.128458 5.886193 1.101064 7.910574 8.436718 7.788090 8.779109 11.156201 5.370777 3.953148 5.304699 4.231706 5.786806 5.082551 3.895241 4.056962 6.192960 5.189991 5.961647 7.118737 1.801969 0.000000 2.573589 2.132884 6.701681 5.850161 10.223903 4.122653 4.440858 2.713801 4.104376 4.984258 3.244305 5.970772 3.222959 5.161618 3.729538 5.442728 6.818940 6.804615 4.837974 1.105349 8.208461 8.200634 6.928132 8.822503 11.054054 4.766685 4.241542 5.294433 4.729112 5.968616 4.161742 2.790828 3.707289 5.995017 3.641570 6.543941 6.520392 1.810075 1.805649 0.000000 7.713298 7.053578 7.539101 9.297180 2.565262 5.651960 4.755081 7.049616 5.790849 5.341541 7.148892 3.464429 8.170186 5.701909 8.244511 6.982417 2.189442 3.910342 8.132560 8.438523 1.094286 3.435651 8.987774 2.166002 4.025954 5.942278 4.714604 6.220011 5.470904 4.440391 8.250844 9.136961 8.183423 4.837672 9.253413 2.516198 5.006932 9.088162 8.469308 8.950861 0.000000 6.681465 7.416212 6.575623 7.827452 2.791508 5.215152 4.737845 6.598884 5.144569 5.628982 6.105334 3.451922 7.462502 5.095447 6.904964 5.993153 3.914683 2.170699 6.820772 8.793235 3.451885 1.094322 7.702407 2.193718 2.585668 4.658295 5.583304 6.166600 6.456355 4.911548 7.023017 8.346490 7.904620 4.686461 7.758333 5.011605 2.481415 9.396726 9.295799 8.905519 4.347489 0.000000 6.616110 8.121422 2.120815 2.121087 9.391079 7.785710 6.798854 7.800375 5.365914 9.229517 5.335361 7.092736 8.962033 4.348727 4.346158 3.045454 7.978884 6.889448 3.042021 8.520464 8.607762 7.601968 1.104332 8.438119 9.581979 7.651636 7.277067 9.964779 9.583430 9.407003 9.020564 9.004136 9.913520 4.812072 4.837434 8.384099 6.415318 9.487479 8.771023 7.820475 9.419772 7.714454 0.000000 6.614632 7.712705 2.120866 2.121221 9.997204 7.885393 6.799935 7.718382 5.370957 9.274041 5.333808 7.314495 8.966253 4.352321 4.344079 3.046679 8.052888 7.464367 3.042618 7.914368 8.842741 8.308879 1.104199 8.964254 10.430732 8.003271 7.008398 10.081527 9.418687 9.549735 9.245554 8.928113 9.840170 4.822650 4.832309 8.219960 7.144061 8.940579 7.959748 7.220133 9.554345 8.640040 1.839341 0.000000 8.828410 9.249710 8.727554 10.160640 2.134121 7.014164 6.646329 8.510334 7.326956 6.988104 8.362167 5.207040 9.247702 7.279215 9.248929 8.249891 5.125486 4.225896 9.163560 10.691962 4.096768 2.875552 9.925318 2.777499 1.107728 6.528250 7.321007 7.413490 7.754728 6.038148 8.771562 10.228125 9.494614 6.697193 10.106119 6.127051 4.747262 11.212887 11.139452 10.951300 4.526665 2.381188 9.897493 10.818404 0.000000 8.889580 9.435587 7.662172 9.335285 2.133812 7.365912 6.652265 8.790588 7.040558 7.622964 8.154101 5.204045 9.745821 6.645616 8.849163 7.451246 5.120768 4.222917 8.497909 10.829630 4.091945 2.873758 8.871160 2.775536 1.107627 6.947410 7.304075 8.232616 8.313082 6.759003 9.362373 10.646992 10.124319 5.950220 9.776462 6.121285 4.736761 11.499990 11.197681 10.977779 4.520029 2.377357 8.762551 9.712892 1.809295 0.000000 10.106273 10.343703 9.234907 10.975126 2.048296 8.272311 7.655637 9.783052 8.309282 8.208556 9.487449 6.136097 10.665497 8.026743 10.326539 8.971885 5.719047 5.366939 10.056924 11.788286 4.434367 3.961927 10.516406 3.329489 1.099992 7.939551 8.172752 8.761484 8.825619 7.209429 10.297901 11.648049 10.881628 7.253843 11.265912 6.600361 6.047421 12.389707 12.104072 12.076957 4.494808 3.679451 10.474553 11.312335 1.804682 1.804683 0.000000 0.2513894 0.1584475 0.1070735 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= 283 283 283 283 283 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16094 LenP2D= 50062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 283 283 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.51048866295 -1149.63118057928 -0.120691916332 -1149.84585402569 -0.214673446410 -1149.85336767899 -0.007513653299 -1149.89539671166 -0.042029032668 -1149.89697617109 -0.001579459426 -1149.89704268104 -0.000066509957 -1149.89706149844 -0.000018817397 -1149.89713657231 -0.000075073873 -1149.89713648153 0.000000090779 -1149.89713718452 -0.000000702982 -1149.89713742534 -0.000000240829 -1149.89713745116 -0.000000025820 -1149.89713745185 -0.000000000683 -1149.89713745201 -0.000000000162 -1149.89713745207 -0.000000000063 -1149.89713745 16 1.146306325727e+03 -7.198943797626e+03 2.645888386807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 2818572288 MDV= 1878006926 LenX= 1878006926 LenY= 1877920049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01533568e-01 -2.29250982e-01 -6.44270715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011194959 -0.013740883 -0.018884830 -0.020783299 0.016010796 0.013500229 -0.002162057 0.024448663 0.010004236 0.016974017 0.015347213 -0.006975226 -0.028560504 0.005591467 0.021855802 0.001263228 0.000898034 0.015385404 0.002831919 -0.001864007 -0.000567933 -0.020725089 -0.034461304 -0.012568979 -0.003751186 -0.006165497 -0.001803327 0.001287988 -0.001293514 -0.001828077 -0.006175439 0.023926247 0.007136866 0.035662513 -0.011451940 0.004411417 -0.000999184 0.000108233 -0.014826373 -0.004697593 -0.002097041 0.001666651 0.010053858 -0.002560080 -0.006628647 -0.033202405 -0.036883129 0.011866766 -0.009908404 0.002263045 0.005377036 -0.005783171 0.002793104 -0.005661208 0.001449766 -0.044627369 -0.017155929 0.029003592 -0.005834589 0.018716207 -0.008308017 -0.000057147 0.016300195 0.015830526 -0.002504277 -0.016713081 0.023516718 0.069070337 0.006355863 0.008993504 -0.001461205 -0.009617284 -0.016953823 0.006916518 -0.007539941 0.001725810 0.002667291 -0.005849905 -0.001734041 -0.004733286 0.005352882 0.000988089 -0.005998891 -0.003285931 0.003567972 -0.000354499 0.005171389 -0.005866194 0.004007330 0.000132582 -0.005082534 -0.000338777 -0.003391783 0.004781240 0.002534063 0.000386393 -0.002706321 -0.001654842 0.004178102 -0.005858856 0.000250035 0.002198277 0.003629197 -0.002971181 -0.003018784 0.003363951 -0.002049299 0.004880964 0.005632654 -0.000439592 -0.003535228 0.003723213 -0.007346679 -0.005127806 0.000074015 0.001672922 0.006505731 0.001803620 0.003413744 -0.007228431 -0.005974657 0.001523462 0.002462593 -0.006098073 0.002621374 -0.002996886 -0.002800120 0.004417649 -0.005338337 0.004901644 0.000903772 0.005452659 0.004086667 -0.004360637 -0.007263116 0.006549670 0.003052501 -0.005924826 -0.004759361 0.000811865 0.004433623 0.069070337 0.012759982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.93428162173 -1149.93430767004 -0.000026048318 -1149.93456434148 -0.000256671432 -1149.93456032358 0.000004017901 -1149.93456597365 -0.000005650075 -1149.93456585398 0.000000119669 -1149.93456602890 -0.000000174912 -1149.93456603197 -0.000000003074 -1149.93456603210 -0.000000000130 -1149.93456603216 -0.000000000065 -1149.93456603 10 1.144430287558e+03 -7.118442710687e+03 2.607059975961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 2818572288 MDV= 1878006926 LenX= 1878006926 LenY= 1877920049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804360 -18.801126 -18.789941 -18.780878 -18.767857 -10.011467 -10.006996 -9.963253 -9.961459 -9.957070 -9.956515 -9.949737 -9.934844 -9.909843 -9.909712 -9.909396 -9.905634 -9.905020 -9.904937 -9.904178 -9.902949 -9.902446 -9.900009 -9.891467 -9.878501 -1.019201 -0.977030 -0.965078 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0.211299 0.214574 0.222098 0.226758 0.230995 0.234185 0.239062 0.245272 0.250813 0.260776 0.263617 0.273678 0.277614 0.279167 0.285510 0.288313 0.293818 0.299167 0.300311 0.301615 0.309436 0.316556 0.319476 0.326667 0.336696 0.341964 0.345479 0.348612 0.352499 0.359282 0.370952 0.372019 0.377961 0.385940 0.389231 0.394978 0.398075 0.406001 0.411997 0.415511 0.418787 0.424712 0.434785 0.435993 0.442940 0.445072 0.451679 0.455407 0.465502 0.472594 0.481564 0.488407 0.496920 0.500732 0.518457 0.524310 0.526819 0.548052 0.560626 0.572384 0.585934 0.592669 0.597940 0.612532 0.617904 0.623238 0.633912 0.639916 0.660163 0.667683 0.691248 0.718790 0.735493 0.744808 0.760506 0.765564 0.780173 0.785959 0.792953 0.795791 0.799802 0.822301 0.824505 0.838213 0.850977 0.866264 0.871880 0.885357 0.892382 0.918306 0.924126 0.932715 0.941787 0.953597 0.968029 0.975210 0.987781 1.002460 1.008880 1.020898 1.037179 1.048580 1.050799 1.059523 1.069034 1.071354 1.078280 1.084029 1.091744 1.095651 1.100208 1.106253 1.123070 1.134483 1.146388 1.164289 1.168841 1.187011 1.197135 1.209656 1.217148 1.229455 1.237071 1.270913 1.299197 1.314719 1.360526 1.369914 1.417126 1.438351 1.444227 1.502157 1.595664 1.727291 1.776744 1.784002 1.797109 1.898951 22.290200 22.377744 22.460988 22.485083 22.513419 22.540257 22.557098 22.568849 22.581807 22.585664 22.629453 22.641455 22.650425 22.688986 22.691713 22.717276 22.734086 22.758071 22.792953 22.804397 41.532305 41.557623 41.562825 41.567722 41.620224 29.116441 29.116485 29.116512 29.115247 29.117002 15.959768 15.961608 15.953790 15.957082 15.953452 15.955211 15.958360 15.958327 15.956550 15.956472 15.954088 15.954425 15.953508 15.954390 15.953681 15.954039 15.954658 15.954390 15.954488 15.956040 2.307721 2.365200 2.538758 2.814286 2.644180 1.549066 1.557917 1.518304 1.656863 1.687781 1.670927 1.629656 1.601935 1.588715 1.536963 1.708633 1.787899 1.505268 1.697819 1.672377 1.512659 1.570096 1.780428 1.567937 1.420029 1.423307 1.182657 1.480388 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1.918011 2.181911 2.123791 2.002293 2.039392 2.372577 1.789610 2.004532 2.239291 2.063826 2.006064 1.832964 1.790197 2.173573 1.817995 2.067094 2.308488 1.949320 2.037153 1.995322 1.911307 1.885425 2.012323 1.784103 2.082972 1.890674 2.243271 2.136710 2.354562 1.985293 2.328813 2.713066 2.808191 2.885193 2.976737 2.386234 1.928562 2.056786 2.375509 2.488368 2.520436 2.614451 2.254725 2.440564 2.509731 2.377457 2.483809 2.450049 2.694887 2.587599 2.803956 2.785390 2.911853 2.473814 2.785377 2.768874 2.929788 2.806752 2.790355 2.866367 2.836728 2.912088 2.852216 2.833850 2.767254 2.905885 2.922919 2.740796 2.589610 2.804647 2.879558 2.740685 2.806446 2.777769 2.615934 2.660991 2.824152 2.717838 2.911070 2.751484 2.897176 2.742555 2.809526 2.934371 2.723403 2.746895 2.912767 2.903069 2.887543 2.836506 3.074798 2.789334 2.859440 3.010494 2.962698 2.961574 3.164353 2.919284 2.980060 3.379019 5.317338 5.372879 5.498903 5.381041 5.519172 57.407024 57.404995 57.393986 57.404200 57.390971 57.403538 57.408539 57.407095 57.405307 57.406970 57.396411 57.394536 57.398363 57.400318 57.399400 57.400132 57.399695 57.393187 57.383654 57.384296 105.844887 105.838349 105.841574 105.842037 105.841454 1.144430287558D+03 PT4955.200S 2017-07-20T19:16:51.000+02:00 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 O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.240795 -0.244968 -0.220879 -0.218220 -0.235244 -0.177700 -0.394638 0.330150 0.419309 -0.781241 0.148254 0.594867 -0.831491 -0.542926 -0.544922 0.160909 -0.476548 -0.436531 0.180298 -0.565853 -0.366180 -0.402377 -0.260623 0.327559 -0.565240 0.261303 0.261800 0.228021 0.239040 0.238975 0.235975 0.244789 0.238662 0.271658 0.272484 0.250130 0.245927 0.218924 0.233973 0.240771 0.250139 0.249035 0.233457 0.233675 0.222186 0.223687 0.250417 0.00000 -10.01147 -10.00700 -9.96325 -9.96146 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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 1.13236 0.85929 0.94246 0.92667 1.22631 0.96491 1.23360 0.40329 0.16912 0.41982 1.13237 0.85936 0.93949 0.92927 1.04400 1.32737 1.04650 0.25982 0.46490 0.28188 1.13241 0.85926 0.95270 0.91203 1.11247 1.00992 1.28350 0.31449 0.25158 0.44358 1.13241 0.85926 0.95345 0.91001 1.17493 0.95324 1.27745 0.39158 0.17717 0.44006 1.13233 0.85936 0.94523 0.90238 1.04946 1.25864 1.12053 0.26430 0.42902 0.30467 1.17432 0.81398 0.72081 0.61068 0.84725 0.86769 0.90532 0.00776 0.05083 0.16194 1.17426 0.81387 0.71604 0.67748 0.85926 0.86195 0.92324 0.02668 0.07570 0.22534 1.17467 0.81374 0.76128 0.46523 0.87214 0.80713 0.73732 0.01763 0.03591 -0.01862 1.17430 0.81390 0.74150 0.42075 0.87377 0.89891 0.83309 -0.08102 -0.13072 0.10359 1.17421 0.81427 0.72124 0.72762 0.91252 0.88452 0.92093 0.21339 0.17766 0.22699 1.17439 0.81382 0.76127 0.38890 0.91907 0.77658 0.84856 0.03413 -0.02240 0.15052 1.17437 0.81390 0.74833 0.43058 0.88777 0.80278 0.90043 -0.11732 0.15631 -0.32303 1.17418 0.81425 0.72356 0.71665 0.93406 0.89041 0.91074 0.23394 0.17385 0.21961 1.17428 0.81402 0.74233 0.57795 0.91244 0.90121 0.83198 0.17460 0.12896 0.24516 1.17424 0.81411 0.73899 0.56802 0.91462 0.89010 0.85640 0.20621 0.12077 0.24481 1.17434 0.81392 0.76570 0.33414 0.93799 0.76058 0.87512 0.02320 -0.01440 0.16093 1.17439 0.81401 0.75097 0.56424 0.90854 0.78521 0.91861 0.09987 0.24154 0.19480 1.17437 0.81394 0.74859 0.56676 0.91274 0.78437 0.91812 0.09650 0.20416 0.16383 1.17437 0.81393 0.76968 0.33031 0.83860 0.85782 0.86982 0.06054 -0.06299 0.14955 1.17435 0.81429 0.74677 0.68227 0.72643 0.94959 0.95755 0.07797 0.18460 0.21107 1.17434 0.81409 0.74720 0.55576 0.92163 0.80162 0.90510 0.10795 0.21754 0.11745 1.17431 0.81409 0.74421 0.54573 0.90704 0.82172 0.90927 0.05098 0.26805 0.13662 1.17462 0.81399 0.77701 0.61746 0.73827 0.82556 0.92733 0.08917 0.06643 0.17335 1.17448 0.81402 0.77525 0.33133 0.76271 0.81498 0.94828 -0.01069 0.15705 -0.07497 1.17435 0.81432 0.74821 0.68652 0.93228 0.92396 0.77873 0.20820 0.17019 0.10136 0.51468 0.23630 0.50948 0.21657 0.51326 0.26581 0.50793 0.25683 0.50974 0.24779 0.50878 0.25430 0.50862 0.25287 0.50880 0.25968 0.51010 0.21603 0.50785 0.22127 0.51638 0.24268 0.51555 0.24287 0.51441 0.27182 0.51372 0.25533 0.51065 0.25199 0.51185 0.23979 0.51587 0.24602 0.51505 0.25217 0.51501 0.25173 0.51188 0.26856 0.51177 0.26705 0.51312 0.24210 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 O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277827 -0.284952 -0.271950 -0.269550 -0.265926 -0.160558 -0.353834 0.333576 0.351922 -0.773347 0.155161 0.525876 -0.791261 -0.502928 -0.528286 0.168469 -0.452174 -0.383367 0.198370 -0.524890 -0.362691 -0.372023 -0.203195 0.307555 -0.538122 0.249022 0.273949 0.220928 0.235241 0.242470 0.236918 0.238512 0.231523 0.273871 0.270884 0.240940 0.241583 0.213772 0.230944 0.237358 0.248360 0.238110 0.232780 0.233263 0.219566 0.221180 0.244777 0.00000 -1.16807382e-01 -2.93468222e-01 -5.59299860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2969 -0.7459 -1.4216 1.6326 -137.0783 -132.7161 -142.5656 -7.0006 13.1136 -3.3969 0.3750 4.7372 -5.1122 -7.0006 13.1136 -3.3969 -44.0357 62.1110 20.3033 56.2518 33.0410 -33.4279 -23.0540 7.2298 -9.7518 18.5397 -7165.1625 -4207.4206 -787.5467 -301.0959 475.3842 192.6444 63.9866 39.9988 65.6441 -1836.7031 -1309.5245 -915.9201 -58.5255 71.7667 -3.0280 0 -1149.934566 9.201E-9 3.761E-5 0.2788369,3.5219861,-3.8008231,-5.204769,9.749651,-2.5255222 C01 [X(C20H22O5)] -0.1168074 -0.2934682 -0.5592999 @ -0.000067951 -0.000030539 0.000014135 0.000109080 0.000011009 0.000093225 -0.000001199 0.000068221 -0.000037011 0.000024026 0.000038702 -0.000064613 -0.000001644 0.000020654 -0.000056047 0.000054720 0.000022834 0.000014075 0.000130492 -0.000131031 -0.000018111 -0.000026001 0.000089059 -0.000083136 0.000009248 0.000044325 -0.000017997 -0.000062197 0.000019212 -0.000002609 -0.000013936 -0.000005240 -0.000001200 -0.000058516 0.000017325 0.000003307 0.000067234 -0.000020950 -0.000053370 0.000000745 -0.000011876 0.000008843 0.000009815 0.000006284 -0.000002302 -0.000040786 -0.000026784 0.000061641 -0.000027982 0.000021839 -0.000037608 -0.000071992 0.000001643 0.000031967 0.000014959 -0.000071504 0.000002423 -0.000120674 0.000008014 0.000049905 0.000027394 -0.000014495 0.000025470 0.000116386 -0.000020126 -0.000031613 -0.000016941 -0.000009688 0.000021794 -0.000041098 0.000014462 0.000020422 -0.000051807 -0.000017268 0.000103989 -0.000008478 -0.000000360 -0.000010901 -0.000028881 0.000013592 -0.000011323 0.000007468 0.000003467 0.000017226 0.000011980 -0.000009150 -0.000002128 0.000015279 0.000016546 -0.000008192 -0.000019711 -0.000003680 0.000027128 -0.000032895 0.000009374 0.000008609 -0.000014637 0.000002857 -0.000001705 0.000011664 -0.000001188 -0.000007751 -0.000004449 0.000010862 0.000005539 0.000002424 -0.000013288 0.000006561 0.000000209 -0.000002170 -0.000007599 0.000034774 0.000005616 -0.000028699 -0.000009289 -0.000020390 -0.000026774 0.000024195 -0.000006577 -0.000010140 0.000009146 0.000001613 -0.000005426 -0.000008735 -0.000004551 0.000024665 0.000008189 -0.000015705 0.000022449 0.000000545 -0.000023627 0.000005452 0.000007700 0.000012449 -0.000018209 0.000010236 0.000002984 -0.000018906 0.000021891 -0.000002752 -0.000005456 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,17,18,21,22,14,15,23,6,12,24,9,11,16,19,7,8,5,2,3,4,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s17;s18;s3s4;s5s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000146593 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:10,13,25,20,17,18,21,22,14,15,23,6,12,24,9,11,16,19,7,8,5,2,3,4,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s17;s18;s3s4;s5s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12766.inp" -scrdir="/scratch/" chk=000146593-Freq.chk nprocshared=8 mem=21GB #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 000146593 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000055 0.037346 0.009963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.825339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2217.0178915279 294 688 294 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,17,18,21,22,14,15,23,6,12,24,9,11,16,19,7,8,5,2,3,4,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s17;s18;s3s4;s5s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410482 0.000000 5.588964 6.623852 0.000000 4.902019 6.460031 2.407466 0.000000 8.431075 8.437939 7.884631 9.617946 0.000000 2.490616 2.396103 6.316717 6.517724 6.501999 0.000000 2.979442 2.822945 5.095987 5.751278 5.784132 1.565141 0.000000 1.491417 1.458554 6.498311 6.192698 8.011639 1.549934 2.549249 0.000000 2.489319 3.213171 3.787069 4.218519 6.564028 2.550967 1.533947 2.877340 0.000000 3.863796 2.973114 7.641824 8.014694 6.416705 1.542533 2.572877 2.559894 3.919887 0.000000 1.414821 3.021427 4.182259 3.756830 7.820136 2.861143 2.570494 2.472975 1.419326 4.364165 0.000000 4.327412 4.274891 5.356724 6.471408 4.254830 2.551292 1.530055 3.907703 2.551428 3.066245 3.791665 0.000000 2.372303 2.501010 7.853688 7.268501 8.994859 2.597314 3.951615 1.531716 4.321465 3.082883 3.696751 5.140446 0.000000 3.768768 4.468050 2.530042 3.645559 6.364891 3.874917 2.569278 4.295551 1.426996 5.127898 2.448351 2.982057 5.742071 0.000000 2.384663 4.179852 3.647423 2.520615 8.769775 4.268815 3.895997 3.731779 2.494650 5.780707 1.422729 4.974698 4.748051 2.874273 0.000000 4.184779 5.273451 1.424149 2.326357 7.463206 4.954695 3.834398 5.078698 2.422630 6.329873 2.771982 4.332485 6.430811 1.392218 2.447335 0.000000 5.534271 4.974786 6.083573 7.503032 3.688306 3.580044 2.566898 4.919332 3.684875 3.586681 5.004139 1.419140 6.136679 3.868807 6.172420 5.241346 0.000000 4.745302 5.279070 5.433074 6.512665 3.763740 3.206386 2.567718 4.575525 3.122387 3.837263 4.180626 1.416193 5.628065 3.377462 5.191175 4.518998 2.427897 0.000000 3.651800 5.158181 2.326777 1.417789 8.574127 5.110580 4.348553 4.855703 2.814760 6.599844 2.395220 5.151444 6.020084 2.447529 1.392115 1.409687 6.230035 5.293308 0.000000 2.946273 1.470302 7.195426 6.651709 9.880576 3.776398 4.189091 2.482853 4.236498 4.333466 3.679020 5.684288 2.983579 5.377058 4.467989 5.905055 6.375980 6.656529 5.523641 0.000000 6.778487 6.354989 6.788285 8.424508 2.386256 4.765368 3.868986 6.199761 4.870494 4.635206 6.206406 2.466956 7.328634 4.844775 7.301865 6.139464 1.408241 2.816209 7.233182 7.771678 0.000000 6.148836 6.602239 6.210095 7.550949 2.500511 4.492422 3.874051 5.931798 4.460631 4.836520 5.561542 2.469962 6.907388 4.462994 6.489485 5.533715 2.820527 1.412121 6.440051 8.009741 2.452574 0.000000 5.958446 7.272908 1.484587 1.489738 9.247377 7.172676 6.141296 7.098205 4.683783 8.600242 4.650116 6.589249 8.320341 3.681224 3.678872 2.314688 7.440165 6.596530 2.312911 7.610875 8.199478 7.438488 0.000000 7.041526 7.061526 6.848639 8.449394 1.405277 5.139500 4.382459 6.631131 5.188156 5.173634 6.442709 2.852645 7.666464 5.097344 7.441581 6.269932 2.442983 2.443741 7.328128 8.498752 1.416279 1.418053 8.202076 0.000000 9.033925 9.363470 8.337673 9.983723 1.464261 7.257914 6.656896 8.752939 7.276042 7.289732 8.422321 5.155055 9.641143 7.041807 9.262882 7.995170 4.893990 4.300000 9.035118 10.800259 3.725270 2.888857 9.600718 2.452137 0.000000 2.639545 3.335594 6.387032 6.491727 6.341981 1.109114 2.182612 2.138586 2.841220 2.175654 3.009742 2.758234 2.806275 4.079829 4.290555 5.051708 3.977194 2.883990 5.135048 4.591377 4.960725 4.130740 7.176731 5.024121 6.889556 0.000000 3.459644 2.495640 5.425663 6.164792 6.200268 2.156172 1.109265 2.817143 2.147308 2.725396 3.114163 2.151801 4.243586 2.986536 4.383442 4.234820 2.613613 3.454727 4.795309 3.813294 4.020318 4.621354 6.501422 4.844063 7.241888 3.068377 0.000000 4.184385 3.473551 8.503731 8.671395 7.096664 2.202379 3.539037 2.858301 4.744959 1.104223 4.951866 4.024287 2.792002 6.029283 6.322211 7.154056 4.595618 4.567212 7.276572 4.645868 5.523585 5.502147 9.372130 5.924508 7.853256 2.492883 3.772703 0.000000 4.195819 2.627977 7.880970 8.290412 6.936374 2.187287 2.876194 2.788427 4.219801 1.104427 4.681887 3.537586 3.381379 5.382543 6.083039 6.590008 3.776468 4.576292 6.883113 3.900137 4.919849 5.566422 8.854733 5.709388 7.955132 3.094337 2.578931 1.790634 0.000000 4.669725 3.923712 7.760376 8.412292 5.433902 2.186094 2.769014 3.516720 4.236611 1.103320 4.942029 2.664550 4.112233 5.248747 6.348432 6.542716 2.937439 3.338971 7.003882 5.338230 3.763378 4.089986 8.841845 4.268209 6.334567 2.557802 2.990870 1.782342 1.791567 0.000000 2.713391 3.433466 8.043074 7.446240 8.767467 2.762990 4.217061 2.172733 4.574434 3.272105 3.966275 5.187373 1.103048 5.963706 4.969711 6.636966 6.284228 5.403017 6.221517 4.043543 7.348089 6.605535 8.496632 7.489308 9.265275 2.528354 4.742126 2.802025 3.871290 4.140925 0.000000 2.491192 2.873134 8.057797 7.162061 9.979765 3.529527 4.713399 2.176275 4.800063 4.142491 3.896054 6.016001 1.102833 6.169888 4.681086 6.659195 7.049886 6.497320 6.035409 2.807006 8.287755 7.821852 8.343147 8.630079 10.606091 3.721164 4.950187 3.873691 4.321968 5.188612 1.781976 0.000000 3.348957 2.697514 8.675765 8.235766 9.175364 2.968669 4.369124 2.179069 5.021004 2.885280 4.591198 5.471400 1.102140 6.442274 5.724192 7.254627 6.271128 6.084133 6.953388 3.161614 7.439292 7.283836 9.231885 7.889654 9.904823 3.350836 4.476215 2.390157 2.981222 3.941713 1.794287 1.796638 0.000000 4.671550 5.036422 2.840080 4.496392 5.564713 4.264943 2.779194 4.958543 2.191688 5.292749 3.444330 2.687590 6.431222 1.093137 3.967315 2.170780 3.248524 3.132423 3.441776 6.065904 4.059758 3.971132 4.222729 4.372565 6.329641 4.509571 3.069587 6.277408 5.511570 5.206877 6.640268 6.974283 7.019906 0.000000 2.582801 4.546638 4.513301 2.857356 9.744813 4.857850 4.758723 4.045318 3.476271 6.341424 2.188410 5.914825 4.763851 3.965731 1.091640 3.451254 7.147036 6.090292 2.186942 4.550802 8.297801 7.401973 4.244174 8.412312 10.188702 4.821803 5.226537 6.738107 6.643017 7.017178 4.968371 4.460713 5.788831 5.058803 0.000000 5.676128 4.668047 6.382477 7.770698 4.552080 3.782260 2.766053 4.929661 3.932761 3.621496 5.207588 2.177305 6.175880 4.168284 6.396464 5.530640 1.096928 3.424504 6.491688 5.991675 2.166456 3.917435 7.727484 3.433005 5.854772 4.437362 2.348272 4.681437 3.478729 3.131817 6.501851 7.045831 6.195026 3.583170 7.350652 0.000000 4.215704 5.236937 5.213902 5.953754 4.659530 3.138071 2.770000 4.306687 2.932766 4.068278 3.687402 2.175225 5.252048 3.306868 4.577093 4.228411 3.425201 1.096868 4.770927 6.518741 3.912887 2.167182 6.194642 3.432877 4.950580 2.523986 3.826452 4.648004 4.913695 3.796913 4.901164 6.033345 5.866146 3.379937 5.386161 4.335661 0.000000 3.513734 2.140776 8.233350 7.576086 10.506403 4.219669 4.938048 2.871570 5.135311 4.533622 4.509052 6.384306 2.789274 6.363311 5.305088 6.913663 7.067710 7.307475 6.463243 1.107285 8.433496 8.641173 8.610623 9.141212 11.405825 4.962473 4.613948 4.596098 4.092382 5.605497 3.878109 2.463097 2.714448 7.048728 5.249482 6.688673 7.141323 0.000000 3.839736 2.054962 7.326028 6.957019 10.135453 4.441131 4.572400 3.367412 4.646645 4.865534 4.296594 6.014417 4.015512 5.608881 5.017547 6.139047 6.508924 7.128458 5.886194 1.101064 7.910574 8.436718 7.788090 8.779109 11.156201 5.370778 3.953148 5.304699 4.231706 5.786807 5.082552 3.895241 4.056962 6.192960 5.189992 5.961647 7.118737 1.801970 0.000000 2.573589 2.132884 6.701681 5.850161 10.223904 4.122653 4.440858 2.713802 4.104377 4.984258 3.244306 5.970773 3.222959 5.161618 3.729539 5.442728 6.818940 6.804615 4.837974 1.105350 8.208461 8.200634 6.928133 8.822503 11.054054 4.766685 4.241542 5.294433 4.729113 5.968617 4.161742 2.790828 3.707289 5.995017 3.641571 6.543942 6.520393 1.810075 1.805650 0.000000 7.713298 7.053578 7.539102 9.297180 2.565263 5.651960 4.755081 7.049616 5.790850 5.341541 7.148892 3.464429 8.170186 5.701909 8.244510 6.982417 2.189442 3.910341 8.132560 8.438522 1.094287 3.435651 8.987774 2.166003 4.025954 5.942278 4.714604 6.220011 5.470904 4.440391 8.250844 9.136961 8.183422 4.837672 9.253414 2.516198 5.006932 9.088162 8.469308 8.950861 0.000000 6.681466 7.416212 6.575622 7.827451 2.791509 5.215152 4.737844 6.598883 5.144568 5.628982 6.105333 3.451921 7.462502 5.095447 6.904963 5.993152 3.914682 2.170699 6.820772 8.793235 3.451884 1.094322 7.702406 2.193717 2.585668 4.658295 5.583304 6.166600 6.456355 4.911547 7.023017 8.346490 7.904620 4.686460 7.758333 5.011604 2.481414 9.396726 9.295799 8.905519 4.347489 0.000000 6.616110 8.121422 2.120815 2.121088 9.391080 7.785711 6.798854 7.800375 5.365914 9.229517 5.335362 7.092736 8.962033 4.348727 4.346158 3.045454 7.978884 6.889448 3.042022 8.520465 8.607762 7.601968 1.104332 8.438119 9.581979 7.651637 7.277068 9.964779 9.583431 9.407004 9.020563 9.004136 9.913520 4.812072 4.837434 8.384100 6.415319 9.487480 8.771024 7.820476 9.419772 7.714454 0.000000 6.614632 7.712705 2.120866 2.121222 9.997205 7.885394 6.799935 7.718383 5.370957 9.274042 5.333809 7.314495 8.966253 4.352321 4.344079 3.046679 8.052888 7.464367 3.042619 7.914369 8.842742 8.308879 1.104199 8.964255 10.430732 8.003272 7.008398 10.081527 9.418688 9.549736 9.245554 8.928113 9.840170 4.822651 4.832309 8.219961 7.144061 8.940579 7.959749 7.220133 9.554345 8.640040 1.839342 0.000000 8.828410 9.249710 8.727554 10.160640 2.134120 7.014164 6.646329 8.510334 7.326956 6.988104 8.362166 5.207040 9.247703 7.279215 9.248929 8.249891 5.125485 4.225896 9.163560 10.691962 4.096767 2.875552 9.925318 2.777499 1.107727 6.528250 7.321007 7.413490 7.754728 6.038148 8.771562 10.228125 9.494614 6.697193 10.106119 6.127051 4.747262 11.212887 11.139453 10.951300 4.526665 2.381188 9.897493 10.818404 0.000000 8.889581 9.435588 7.662172 9.335285 2.133812 7.365913 6.652266 8.790588 7.040558 7.622965 8.154101 5.204045 9.745822 6.645616 8.849163 7.451247 5.120769 4.222917 8.497910 10.829630 4.091946 2.873759 8.871161 2.775536 1.107626 6.947410 7.304075 8.232616 8.313082 6.759003 9.362373 10.646992 10.124319 5.950220 9.776462 6.121285 4.736762 11.499991 11.197682 10.977780 4.520029 2.377358 8.762551 9.712893 1.809295 0.000000 10.106274 10.343703 9.234907 10.975126 2.048296 8.272312 7.655637 9.783052 8.309282 8.208557 9.487449 6.136097 10.665498 8.026743 10.326539 8.971885 5.719047 5.366939 10.056924 11.788286 4.434367 3.961928 10.516406 3.329489 1.099993 7.939552 8.172753 8.761485 8.825620 7.209430 10.297901 11.648050 10.881628 7.253843 11.265913 6.600361 6.047422 12.389707 12.104073 12.076958 4.494808 3.679451 10.474553 11.312336 1.804683 1.804683 0.000000 C20H22O5 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 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,17,18,21,22,14,15,23,6,12,24,9,11,16,19,7,8,5,2,3,4,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s17;s18;s3s4;s5s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s21;s22;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2513894 0.1584475 0.1070735 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= 18915 NPrTT= 96732 LenC2= 16094 LenP2D= 50062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 283 283 283 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.57534654959 -1149.67734899540 -0.102002445809 -1149.87966507021 -0.202316074805 -1149.89100547552 -0.011340405308 -1149.93201333961 -0.041007864090 -1149.93419448738 -0.002181147776 -1149.93430455480 -0.000110067421 -1149.93432381934 -0.000019264533 -1149.93451602789 -0.000192208556 -1149.93451586523 0.000000162658 -1149.93451675763 -0.000000892393 -1149.93451689328 -0.000000135657 -1149.93451691842 -0.000000025132 -1149.93451691979 -0.000000001371 -1149.93451692001 -0.000000000222 -1149.93451692013 -0.000000000116 -1149.93451692010 0.000000000029 -1149.93451692 17 1.144430490321e+03 -7.118443131416e+03 2.607060232648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401891. IVT= 282556 IEndB= 282556 NGot= 2818572288 MDV= 1878006438 LenX= 1878006438 LenY= 1877919561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953133217. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.50D+02 1.10D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.45D+02 2.44D+00. 141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 9.90D-01 1.12D-01. 141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.22D-03 3.78D-03. 97 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.40D-07 4.38D-05. 8 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 7.98D-12 4.01D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.97D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.545 -2.981 253.086 -9.305 -3.967 172.424 470.160 -10.457 419.589 -54.434 -13.608 348.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4755.100S 2017-07-20T19:27:01.000+02:00 -18.80435 -18.80112 -18.78995 -18.78088 -18.76783 -10.01147 -10.00699 -9.96325 -9.96146 -9.95707 -9.95651 -9.94974 -9.93484 -9.90984 -9.90971 -9.90940 -9.90563 -9.90502 -9.90494 -9.90418 -9.90295 -9.90245 -9.90001 -9.89147 -9.87850 -1.01920 -0.97703 -0.96508 -0.93624 -0.91970 -0.78583 -0.77515 -0.74497 -0.71054 -0.68245 -0.68124 -0.67549 -0.65999 -0.63785 -0.63054 -0.61727 -0.59596 -0.56421 -0.55754 -0.55272 -0.54868 -0.51735 -0.50307 -0.47929 -0.47714 -0.46216 -0.45403 -0.44833 -0.43705 -0.42205 -0.41650 -0.41091 -0.40761 -0.40325 -0.39572 -0.39409 -0.39119 -0.38482 -0.37435 -0.37130 -0.36496 -0.36194 -0.35838 -0.35088 -0.34644 -0.34259 -0.33230 -0.33129 -0.32317 -0.31645 -0.31019 -0.30950 -0.30840 -0.30578 -0.29581 -0.29411 -0.27849 -0.27639 -0.26755 -0.25268 -0.23644 -0.22510 -0.21950 -0.20475 -0.18714 -0.16584 -0.03913 -0.03056 -0.02426 -0.01042 0.03147 0.04523 0.05360 0.05732 0.06656 0.08108 0.08612 0.09086 0.09284 0.09752 0.10399 0.10617 0.11063 0.11276 0.12634 0.12968 0.13643 0.13800 0.14151 0.14746 0.14824 0.15369 0.15903 0.16329 0.16499 0.16880 0.17061 0.17256 0.17759 0.17889 0.18308 0.19071 0.19571 0.19842 0.19885 0.20147 0.21130 0.21457 0.22211 0.22676 0.23101 0.23419 0.23914 0.24532 0.25082 0.26077 0.26362 0.27368 0.27762 0.27917 0.28551 0.28831 0.29382 0.29917 0.30032 0.30162 0.30944 0.31656 0.31949 0.32667 0.33669 0.34197 0.34548 0.34862 0.35252 0.35931 0.37095 0.37202 0.37797 0.38595 0.38923 0.39497 0.39807 0.40601 0.41200 0.41551 0.41879 0.42471 0.43477 0.43597 0.44295 0.44507 0.45168 0.45541 0.46551 0.47259 0.48157 0.48842 0.49693 0.50073 0.51844 0.52431 0.52683 0.54805 0.56064 0.57240 0.58592 0.59269 0.59794 0.61254 0.61790 0.62324 0.63392 0.63992 0.66015 0.66765 0.69126 0.71879 0.73550 0.74482 0.76051 0.76558 0.78019 0.78597 0.79294 0.79580 0.79981 0.82232 0.82452 0.83821 0.85099 0.86626 0.87187 0.88537 0.89239 0.91832 0.92414 0.93273 0.94179 0.95359 0.96803 0.97522 0.98778 1.00245 1.00889 1.02090 1.03718 1.04858 1.05079 1.05951 1.06904 1.07135 1.07828 1.08404 1.09175 1.09565 1.10022 1.10625 1.12307 1.13446 1.14639 1.16430 1.16884 1.18701 1.19714 1.20965 1.21715 1.22946 1.23707 1.27092 1.29920 1.31472 1.36053 1.36992 1.41711 1.43834 1.44422 1.50214 1.59566 1.72730 1.77676 1.78402 1.79711 1.89897 22.29020 22.37774 22.46099 22.48509 22.51342 22.54026 22.55710 22.56885 22.58181 22.58566 22.62945 22.64146 22.65043 22.68899 22.69171 22.71728 22.73408 22.75807 22.79295 22.80440 41.53231 41.55763 41.56282 41.56774 41.62023 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 O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277896 -0.285014 -0.271984 -0.269603 -0.265933 -0.160791 -0.353961 0.333779 0.351911 -0.773221 0.155336 0.525896 -0.791236 -0.503032 -0.528244 0.168436 -0.452265 -0.383290 0.198377 -0.524855 -0.362686 -0.372019 -0.203112 0.307603 -0.538121 0.249044 0.273996 0.220920 0.235223 0.242449 0.236925 0.238505 0.231535 0.273897 0.270894 0.240940 0.241565 0.213764 0.230932 0.237347 0.248354 0.238095 0.232754 0.233263 0.219563 0.221176 0.244784 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 O O O O O C C C C C C C C C C C C C C C C C C C C -0.277896 -0.285014 -0.271984 -0.269603 -0.265933 0.088253 -0.079965 0.333779 0.351911 -0.074629 0.155336 0.525896 -0.084270 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.7463 32.1530 33.0558 40.4549 51.7222 78.9922 97.3789 106.2577 132.6530 149.4325 154.4825 168.3200 179.9918 188.5244 209.9269 229.8956 233.6457 240.6950 255.5121 274.3430 292.9545 306.1575 312.2301 329.3455 349.1837 358.6718 402.4683 413.9638 430.0167 444.9263 460.8951 502.9795 515.4592 526.5875 538.6654 578.2654 593.4828 631.9763 646.5883 677.8359 682.6215 691.3240 701.5329 734.3750 739.8035 756.8832 773.8608 801.1208 816.3395 827.3550 834.0278 846.7590 851.1309 869.2836 877.3494 888.9056 934.2627 950.4630 964.4200 978.4747 988.2324 990.8892 1003.2672 1014.1683 1035.6615 1066.4150 1067.5092 1093.6209 1109.2085 1111.6650 1112.4241 1114.8664 1118.4693 1137.1631 1147.2067 1155.0878 1156.0948 1162.3543 1178.5088 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