Gaussian 09 GINC-KIMIK2070 CBGUSER 000210863 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:17,12,23,22,20,21,18,19,15,16,13,14,5,7,8,6,11,9,4,10,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s8;s10;s9;s9;s11;s11;s12;s13;s14;s15;s16;s18s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18503.inp" -scrdir="/scratch/" chk=000210863.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 000210863 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 10 6 7 8 4 9 10 5 6 24 7 25 26 27 28 29 30 11 31 32 13 14 12 15 16 17 33 34 18 35 19 36 20 37 21 38 39 40 41 22 42 22 43 23 44 23 45 46 47 1.2181 1.4983 1.502 1.4998 1.4928 1.4469 1.4179 1.5475 1.5536 1.1264 1.5392 1.1045 1.1024 1.1065 1.1124 1.1126 1.1042 1.5109 1.1132 1.1159 1.4063 1.4048 1.515 1.4025 1.4035 1.5232 1.1107 1.1111 1.3962 1.0894 1.3968 1.0911 1.398 1.0887 1.3964 1.0912 1.0948 1.0999 1.0982 1.3994 1.0902 1.3983 1.0899 1.3979 1.088 1.3993 1.0885 1.0886 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 9 3 3 3 5 5 6 4 4 4 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 2 2 2 11 11 31 3 3 13 1 1 3 8 8 15 10 10 10 17 17 33 9 9 18 9 9 19 11 11 20 11 11 21 12 12 12 39 39 40 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 9 10 10 5 6 24 6 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 11 31 32 31 32 32 13 14 14 3 12 12 15 16 16 17 33 34 33 34 34 18 35 35 19 36 36 20 37 37 21 38 38 39 40 41 40 41 41 22 42 42 22 43 43 23 44 44 23 45 45 19 46 46 21 47 47 105.8511 112.4884 111.8534 119.4242 118.9534 121.5536 112.8444 113.0388 106.2628 105.8596 109.4372 109.3734 105.4008 111.8566 110.7896 111.3242 111.7559 105.8347 109.0038 112.3543 106.3631 113.1204 109.6387 106.0862 108.5165 106.1283 112.3825 110.6988 112.1995 106.7472 110.4707 112.8668 107.754 110.847 108.1601 106.5078 119.315 120.2006 120.4769 118.689 124.8088 116.5006 119.7269 120.63 119.6222 110.8658 110.4503 109.4867 110.1236 110.1575 105.628 119.355 120.2525 120.3907 119.4432 119.9144 120.6411 120.0502 120.1739 119.7758 120.0969 119.4088 120.4912 111.4221 111.2641 111.4792 108.1275 108.0938 106.2327 120.401 119.6609 119.9378 120.3438 119.705 119.9508 120.2348 119.8242 119.941 120.2065 119.8476 119.9459 119.9795 119.992 120.0285 119.7887 120.1441 120.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 10 10 10 4 4 10 10 4 4 9 9 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 2 2 31 31 32 32 3 3 14 14 3 3 13 13 1 1 1 3 3 3 8 8 16 16 8 8 15 15 10 10 10 33 33 33 34 34 34 9 9 35 35 9 9 36 36 11 11 37 37 11 11 38 38 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 4 27 28 4 27 28 5 29 30 5 29 30 11 31 32 11 31 32 5 6 24 5 6 24 13 14 13 14 1 12 1 12 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 15 16 15 16 15 16 18 35 18 35 19 36 19 36 17 33 34 17 33 34 20 37 20 37 21 38 21 38 39 40 41 39 40 41 39 40 41 22 42 22 42 22 43 22 43 23 44 23 44 23 45 23 45 19 46 19 46 18 46 18 46 21 47 21 47 20 47 20 47 -17.6145 -143.8196 100.523 104.82 -21.385 -137.0425 23.947 -95.057 148.617 -98.8916 142.1044 25.7783 68.946 -55.783 -173.0948 -172.0721 63.1989 -54.1129 -71.8354 48.2573 168.2281 105.1943 -134.7131 -14.7422 -103.8306 77.1651 79.2195 -99.7848 2.9147 -177.5267 179.8786 -0.5628 133.6885 12.5645 -105.2596 9.5531 -111.5709 130.605 -108.2183 130.6576 12.8335 -119.191 6.5719 124.7521 4.8227 130.5856 -111.2342 122.6368 -111.6003 6.5799 -20.8702 95.2155 -145.6483 100.6004 -143.3139 -24.1777 -141.2894 -25.2037 93.9325 -137.3998 44.2705 -11.5266 170.1437 104.8902 -73.4394 -178.8198 1.6639 0.1817 -179.3347 179.0181 -1.4001 0.0256 179.6073 -7.6551 -130.0058 114.0858 172.8166 50.4659 -65.4425 -178.1431 1.9614 0.2035 -179.6919 178.3584 -2.2806 0.027 179.388 176.0661 55.3141 -63.0765 -61.3932 177.8548 59.4642 54.7191 -66.0329 175.5765 -0.1733 -179.9702 179.3424 -0.4545 -0.2433 -179.9968 -179.822 0.4246 -0.2291 179.7706 179.6668 -0.3335 -0.2334 179.8315 -179.5873 0.4776 -0.042 179.8798 179.7543 -0.3238 0.2528 -179.669 -179.9943 0.0838 0.023 -179.9685 -179.9767 0.0318 0.2085 -179.8 -179.8565 0.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 282 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= 17391 NPrTT= 88126 LenC2= 15570 LenP2D= 49240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.92D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00326 0.00419 0.00458 0.00501 0.00577 0.00692 0.00980 0.01423 0.01478 0.01540 0.01831 0.01959 0.02048 0.02065 0.02083 0.02099 0.02103 0.02105 0.02107 0.02108 0.02113 0.02115 0.02116 0.02121 0.02121 0.02129 0.02145 0.02342 0.02459 0.03571 0.03690 0.04207 0.04354 0.04641 0.04967 0.05178 0.05377 0.05425 0.05629 0.05643 0.05750 0.06140 0.06214 0.06499 0.06715 0.07112 0.08362 0.08584 0.09322 0.09436 0.09829 0.10265 0.12918 0.13241 0.14307 0.15866 0.15926 0.15959 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16024 0.16850 0.19662 0.20091 0.21860 0.21978 0.21992 0.21999 0.22001 0.22240 0.23484 0.23766 0.24397 0.24972 0.25155 0.25215 0.26102 0.26652 0.27316 0.28743 0.30127 0.30214 0.30928 0.30941 0.31400 0.31840 0.31982 0.32148 0.32317 0.32345 0.32409 0.32518 0.32585 0.33080 0.33221 0.33392 0.33446 0.33689 0.33866 0.34243 0.34652 0.34691 0.34760 0.34799 0.34837 0.34917 0.34972 0.34984 0.35046 0.35108 0.36775 0.37908 0.39070 0.41407 0.41626 0.41665 0.41692 0.43286 0.45162 0.45255 0.45391 0.45772 0.45875 0.45902 0.46177 0.52165 0.85845 RFO step: Lambda=-6.73317795D-07. 1 2 3 0.00178788 0.00000251 0.00000000 0.00000204 0.00000104 0.00000104 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 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 2.39853 2.82525 2.82204 2.81196 2.82036 2.73491 2.66202 2.94356 2.99271 2.08628 2.93639 2.08765 2.08530 2.08222 2.08878 2.09339 2.08467 2.88599 2.11172 2.09519 2.67905 2.68066 2.90145 2.67816 2.67884 2.90808 2.09179 2.09407 2.67003 2.07003 2.66963 2.07029 2.67203 2.07455 2.66908 2.06994 2.08830 2.08382 2.08499 2.67257 2.07017 2.67371 2.07039 2.67206 2.07168 2.67454 2.07169 2.07028 2.07124 1.81858 1.98693 1.98576 2.09253 2.06561 2.12491 2.01276 2.01114 1.80411 1.81991 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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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 10 6 7 8 4 9 10 5 6 24 7 25 26 27 28 29 30 11 31 32 13 14 12 15 16 17 33 34 18 35 19 36 20 37 21 38 39 40 41 22 42 22 43 23 44 23 45 46 47 1.2692 1.4951 1.4934 1.488 1.4925 1.4473 1.4087 1.5577 1.5837 1.104 1.5539 1.1047 1.1035 1.1019 1.1053 1.1078 1.1032 1.5272 1.1175 1.1087 1.4177 1.4185 1.5354 1.4172 1.4176 1.5389 1.1069 1.1081 1.4129 1.0954 1.4127 1.0956 1.414 1.0978 1.4124 1.0954 1.1051 1.1027 1.1033 1.4143 1.0955 1.4149 1.0956 1.414 1.0963 1.4153 1.0963 1.0955 1.0961 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 7 4 4 9 3 3 3 5 5 6 4 4 4 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 2 2 2 11 11 31 3 3 13 1 1 3 8 8 15 10 10 10 17 17 33 9 9 18 9 9 19 11 11 20 11 11 21 12 12 12 39 39 40 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 8 9 10 10 5 6 24 6 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 11 31 32 31 32 32 13 14 14 3 12 12 15 16 16 17 33 34 33 34 34 18 35 35 19 36 36 20 37 37 21 38 38 39 40 41 40 41 41 22 42 42 22 43 43 23 44 44 23 45 45 19 46 46 21 47 47 104.1972 113.8428 113.7755 119.8931 118.3506 121.7484 115.3227 115.2297 103.3679 104.2734 109.5109 109.057 102.2339 110.9821 111.9006 109.6047 113.5086 108.5245 107.6234 110.2306 109.6459 112.7267 108.8583 107.7278 105.2493 108.7028 110.8662 109.9544 113.8646 108.1004 112.6504 113.3447 106.5852 108.6471 108.7507 106.5834 120.3461 120.2285 119.424 121.2476 122.0759 116.6764 120.2636 120.8046 118.8944 112.1287 109.437 108.7145 110.6818 110.2944 105.3436 120.2511 119.3615 120.3849 120.2389 119.1402 120.6125 120.7065 119.3851 119.9083 120.5161 118.2082 121.2723 110.2924 110.8582 111.0043 108.8744 108.6713 107.0438 120.1728 119.6286 120.1985 120.1605 119.7528 120.0855 120.0702 119.9187 120.0106 120.2947 119.817 119.8883 119.7505 120.145 120.1034 119.5133 120.2275 120.2586 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 10 10 10 4 4 10 10 4 4 9 9 3 3 3 6 6 6 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 2 2 31 31 32 32 3 3 14 14 3 3 13 13 1 1 1 3 3 3 8 8 16 16 8 8 15 15 10 10 10 33 33 33 34 34 34 9 9 35 35 9 9 36 36 11 11 37 37 11 11 38 38 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 4 27 28 4 27 28 5 29 30 5 29 30 11 31 32 11 31 32 5 6 24 5 6 24 13 14 13 14 1 12 1 12 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 15 16 15 16 15 16 18 35 18 35 19 36 19 36 17 33 34 17 33 34 20 37 20 37 21 38 21 38 39 40 41 39 40 41 39 40 41 22 42 22 42 22 43 22 43 23 44 23 44 23 45 23 45 19 46 19 46 18 46 18 46 21 47 21 47 20 47 20 -24.1829 -147.4871 94.0796 100.321 -22.9832 -141.4165 39.6787 -78.0793 163.2306 -84.8684 157.3737 38.6836 73.6505 -50.2293 -167.1588 -167.1596 68.9607 -47.9688 -59.385 62.2485 -178.8721 121.6227 -116.7438 2.1356 -92.0338 88.4 86.9233 -92.6428 -0.6655 179.3046 -179.6381 0.332 150.4691 33.6702 -87.7233 23.0992 -93.6997 144.9068 -93.4891 149.712 28.3185 -127.4987 -5.7343 113.7325 -0.0713 121.6931 -118.8401 116.8321 -121.4035 -1.9367 -39.1904 77.7182 -160.812 78.5956 -164.4958 -43.026 -159.8894 -42.9808 78.489 -147.9273 34.3226 -21.487 160.7628 94.1495 -83.6007 -179.9853 -0.551 -0.4157 179.0186 -179.9167 1.1321 0.5132 -178.438 -5.1475 -128.3637 117.0663 174.8827 51.6665 -62.9036 -176.9635 3.1313 0.8294 -179.0759 177.2126 -3.451 -0.5679 178.7685 178.0975 57.4351 -61.3992 -59.3898 -180.0522 61.1134 56.7877 -63.8747 177.291 0.029 179.9412 -179.3994 0.5128 -0.2245 -179.8274 178.7111 -0.8918 -0.5122 179.7463 179.3925 -0.3489 -0.0099 -179.9859 -179.3258 0.6983 0.2629 179.8799 -179.6487 -0.0317 -0.1652 -179.7824 179.4363 -0.1809 -0.0769 -179.8065 179.6643 -0.0654 0.3359 -179.9345 -179.6882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:17,12,23,22,20,21,18,19,15,16,13,14,5,7,8,6,11,9,4,10,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s8;s10;s9;s9;s11;s11;s12;s13;s14;s15;s16;s18s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209718 0.000000 2.269900 3.561805 0.000000 2.736294 2.484876 1.492757 0.000000 3.683014 2.468502 2.533167 1.547549 0.000000 4.026642 1.498296 2.541118 1.553616 2.474415 0.000000 5.021218 1.501995 3.653100 2.455441 1.539196 2.393791 0.000000 6.058687 1.499802 4.030577 3.429993 3.345714 2.492659 2.486453 0.000000 3.593558 3.730565 1.446904 2.538508 3.219648 3.022935 4.038525 3.625172 0.000000 1.218097 4.868707 1.417901 2.507595 3.496990 3.721239 4.819487 5.443726 2.500225 0.000000 6.812068 2.473290 4.802247 4.338695 4.644829 3.046119 3.814426 1.510884 4.282066 6.164164 0.000000 2.426055 6.045311 2.494508 3.875009 4.750258 4.940059 6.066623 6.342975 2.853725 1.514974 6.958584 0.000000 4.365809 4.318460 2.462497 3.490927 4.432121 3.492069 5.012899 3.994197 1.406343 3.269405 4.148186 3.294848 0.000000 4.490878 4.062254 2.472204 3.285936 3.313762 3.837913 4.061608 3.670293 1.404771 3.437532 4.586177 3.624748 2.440323 0.000000 7.241033 3.665364 5.125752 5.056318 5.505701 3.920672 4.932462 2.520213 4.276067 6.418292 1.402546 6.928510 3.766196 4.557131 0.000000 7.474721 2.927064 5.701256 4.995888 5.361167 3.506926 4.328397 2.532445 5.426323 6.998721 1.403481 7.928341 5.255017 5.872149 2.425452 0.000000 2.789752 7.345543 3.802251 5.002924 5.819136 6.187890 7.237798 7.778226 4.360146 2.501860 8.421185 1.523241 4.780562 5.035977 8.427699 9.327007 0.000000 5.690798 5.089977 3.738685 4.712942 5.425403 4.560547 5.834874 4.362731 2.419115 4.540308 4.329800 4.298823 1.396156 2.803262 3.541811 5.551349 5.740746 0.000000 5.788430 4.873704 3.746127 4.564083 4.563931 4.827208 5.045443 4.067293 2.419435 4.664072 4.744840 4.558037 2.804689 1.396842 4.364863 6.131410 5.957096 2.422662 0.000000 8.237253 4.809685 6.234149 6.194057 6.789959 4.943114 6.179218 3.806856 5.412181 7.437234 2.425940 7.872173 4.642923 5.820164 1.397979 2.796326 9.335559 4.290936 5.532378 0.000000 8.438940 4.273114 6.710864 6.141605 6.671054 4.619250 5.707956 3.814071 6.355370 7.938673 2.425983 8.759435 5.909550 6.894194 2.797013 1.396433 10.149103 6.051330 7.006329 2.419833 0.000000 6.295327 5.337225 4.240572 5.153631 5.483308 5.135255 5.852224 4.398878 2.793825 5.115260 4.627090 4.842846 2.425937 2.424842 3.870285 5.984504 6.267976 1.399442 1.398296 4.788200 6.610412 0.000000 8.790822 5.057587 6.947930 6.669144 7.296583 5.239051 6.507735 4.314745 6.353405 8.139729 2.804233 8.738121 5.651400 6.875946 2.424164 2.423659 10.157065 5.518592 6.755876 1.397903 1.399262 6.106858 0.000000 2.223723 3.254666 2.106879 1.126427 2.196344 2.200822 3.122541 4.411367 3.430941 2.517298 5.217731 4.023082 4.281111 4.278023 5.988087 5.674874 4.874338 5.599124 5.596910 7.027808 6.759811 6.154325 7.372062 0.000000 3.961029 3.077654 2.575497 2.210732 1.104453 3.176592 2.196658 3.503062 2.891626 3.525843 4.880190 4.508662 4.230074 2.562969 5.544090 5.817333 5.625051 5.051131 3.777510 6.896340 7.115184 4.872619 7.585731 3.007235 0.000000 3.636466 3.351446 3.169082 2.195729 1.102392 3.299423 2.200509 4.375163 4.091971 3.767212 5.670349 5.079262 5.348199 4.175576 6.587093 6.270451 5.909101 6.406278 5.472762 7.852069 7.586363 6.462224 8.293645 2.325679 1.760548 0.000000 4.307880 2.174906 2.600351 2.233385 3.321982 1.106471 3.308739 2.557467 2.691847 3.780449 2.663438 4.750064 2.719989 3.686910 3.204954 3.267305 6.090313 3.723957 4.472797 4.124029 4.169020 4.492340 4.537081 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0.24148 0.52037 0.25046 -0.0655 -3.6460 1.1569 3.8257 -145.5758 -136.9419 -128.7832 10.4385 -7.4369 5.5854 -8.4755 0.1584 8.3171 10.4385 -7.4369 5.5854 37.8221 -46.8678 3.3729 41.4150 -22.8300 -19.1555 0.0479 -8.7919 7.2133 -3.1293 -6367.4853 -2417.7003 -1281.8578 593.9406 -327.0985 503.1554 -110.0733 -152.7301 -152.4405 -1639.9520 -1255.2056 -613.0554 20.8446 -138.5481 144.7905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:17,12,23,22,20,21,18,19,15,16,13,14,5,7,8,6,11,9,4,10,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s8;s10;s9;s9;s11;s11;s12;s13;s14;s15;s16;s18s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.175182 0.000000 2.334598 3.652028 0.000000 2.785222 2.485333 1.492468 0.000000 3.952788 2.421838 2.577299 1.557667 0.000000 3.918999 1.495057 2.598156 1.583671 2.480068 0.000000 5.045591 1.493360 3.750756 2.422110 1.553869 2.358068 0.000000 6.089363 1.488024 4.140392 3.391542 3.161712 2.499594 2.497215 0.000000 3.655688 3.967113 1.447254 2.544602 3.170449 3.209015 4.257809 3.911891 0.000000 1.269248 4.865724 1.408682 2.491701 3.653130 3.637729 4.877487 5.500970 2.494882 0.000000 6.884937 2.509356 4.996921 4.414199 4.550220 3.155380 3.844846 1.527199 4.654816 6.270939 0.000000 2.457266 6.119734 2.506755 3.884430 4.923842 4.907625 6.222665 6.507360 2.863020 1.535381 7.152213 0.000000 4.489363 4.287565 2.485472 3.425771 4.235814 3.491647 4.996911 3.967357 1.417690 3.348426 4.233384 3.446796 0.000000 4.523932 4.650515 2.484748 3.395334 3.414413 4.248453 4.632333 4.383385 1.418544 3.390869 5.322374 3.528532 2.449091 0.000000 7.547432 3.762236 5.499756 5.267984 5.464136 4.171061 5.021069 2.553911 4.812367 6.749910 1.417222 7.363565 4.075023 5.373871 0.000000 7.370503 2.931548 5.799315 5.023817 5.293306 3.529524 4.324293 2.561104 5.715811 6.951732 1.417584 7.946738 5.271953 6.541570 2.441224 0.000000 2.813166 7.397011 3.839237 5.040058 6.094904 6.113465 7.405394 7.931570 4.390601 2.550617 8.573204 1.538892 4.940278 4.965513 8.832801 9.266258 0.000000 5.825752 5.176069 3.779138 4.684307 5.227361 4.660605 5.915391 4.473114 2.454476 4.627140 4.557400 4.450456 1.412920 2.826446 3.969762 5.738596 5.907093 0.000000 5.852669 5.478779 3.778526 4.661391 4.586546 5.250088 5.609622 4.843913 2.454885 4.658309 5.581201 4.515043 2.826518 1.412708 5.292077 6.920752 5.929393 2.447013 0.000000 8.569248 4.924906 6.644426 6.458297 6.794743 5.228874 6.278100 3.857793 5.967610 7.796363 2.460572 8.324270 5.019723 6.616215 1.413976 2.824398 9.742893 4.789968 6.441153 0.000000 8.408319 4.319254 6.889849 6.255876 6.654532 4.727274 5.732556 3.859768 6.713836 7.966721 2.457203 8.839692 6.028375 7.592734 2.819707 1.412418 10.132557 6.331402 7.832958 2.444214 0.000000 6.406324 5.711335 4.285217 5.193110 5.375578 5.424693 6.185319 4.885649 2.837964 5.166965 5.232166 4.909581 2.450544 2.450728 4.630672 6.555519 6.350407 1.414265 1.414865 5.573668 7.251065 0.000000 8.965901 5.153479 7.268976 6.890210 7.311789 5.465430 6.580874 4.372500 6.829823 8.355967 2.846189 9.019012 5.926835 7.631968 2.449957 2.452511 10.360886 5.930192 7.632013 1.413991 1.415307 6.834034 0.000000 2.177045 3.194695 2.051393 1.104013 2.189491 2.206489 2.944371 4.335290 3.393937 2.422705 5.296308 3.953566 4.280195 4.248916 6.232876 5.705066 4.821067 5.614004 5.589688 7.354363 6.907376 6.165858 7.654739 0.000000 4.502607 2.817075 2.698912 2.208876 1.104737 3.019397 2.187898 3.013020 2.767108 3.914691 4.440416 4.928916 3.853457 2.637588 5.127492 5.430851 6.228266 4.611533 3.656670 6.516641 6.755158 4.532719 7.226335 3.064658 0.000000 3.925804 3.396291 3.091632 2.219527 1.103494 3.397591 2.236099 4.219710 3.857473 3.846265 5.631931 5.119452 5.078546 3.917584 6.561421 6.316411 6.098603 6.085880 5.156845 7.896830 7.690907 6.121314 8.396468 2.391966 1.792419 0.000000 4.224709 2.142101 2.669068 2.251759 3.263763 1.101861 3.273747 2.543391 2.904190 3.709573 2.767792 4.722089 2.745117 4.094313 3.501510 3.262769 6.011197 3.858030 4.908727 4.460401 4.269640 4.814570 4.788374 2.973733 3.516781 4.248069 0.000000 3.956693 2.137323 3.270336 2.204858 3.209654 1.105336 2.894839 3.353066 4.119470 3.991387 3.773456 5.335856 4.338051 5.240880 4.876848 3.744295 6.352375 5.569014 6.296295 5.757225 4.828844 6.438280 5.741352 2.301690 3.954779 3.932282 1.782575 0.000000 5.071713 2.125612 4.266375 2.800690 2.194666 2.735107 1.107775 3.404133 5.040159 5.178221 4.573104 6.635967 5.798771 5.518930 5.855939 4.759180 7.663054 6.834831 6.597935 7.019112 6.129878 7.189688 7.139853 2.912928 3.091543 2.488638 3.791861 2.852338 0.000000 6.043233 2.149572 4.613703 3.415567 2.240198 3.331695 1.103159 2.628039 4.898711 5.803411 4.031094 7.072135 5.626035 5.019005 5.151677 4.577340 8.299498 6.352562 5.820582 6.429572 5.976887 6.440399 6.782337 3.992958 2.487308 2.754921 4.119625 3.916731 1.789823 0.000000 5.791522 2.186503 3.613789 3.228903 2.991932 2.748583 2.886016 1.117474 3.075560 5.015355 2.161578 5.843892 3.177905 3.377870 2.638363 3.442751 7.328581 3.556213 3.734128 4.044395 4.607391 3.816958 4.852523 4.298314 2.507765 4.050590 2.610579 3.788342 3.926092 3.036078 0.000000 6.911913 2.094118 4.988832 4.141221 3.518322 3.411019 2.616049 1.108725 4.745116 6.364009 2.156432 7.396401 4.922068 4.964011 3.087948 3.018216 8.817706 5.288994 5.326130 4.332351 4.281599 5.480664 4.818451 5.038000 3.294800 4.451119 3.621103 4.186369 3.507592 2.271153 1.784727 0.000000 3.206973 6.323558 2.734276 4.165310 4.904966 5.296267 6.311856 6.541756 2.691875 2.171132 7.293175 1.106930 3.447042 2.902651 7.411877 8.242973 2.190142 4.208575 3.777314 8.449376 9.183142 4.352728 9.283659 4.408169 4.691541 5.059497 5.122519 5.896914 6.847136 7.033621 5.740174 7.340243 0.000000 3.140771 6.162011 2.801750 4.200480 5.365065 4.904879 6.519144 6.405613 2.834044 2.162672 6.826529 1.108132 2.928474 3.703764 6.883957 7.604394 2.186112 3.849220 4.468079 7.711493 8.356258 4.533154 8.412239 4.412134 5.309568 5.754829 4.478575 5.339365 6.998766 7.373882 5.737591 7.372552 1.761362 0.000000 4.347557 4.269336 2.702066 3.485424 4.587403 3.248645 5.175684 4.137981 2.175467 3.372372 4.146503 3.576018 1.095412 3.439228 4.073647 4.941130 4.939875 2.182194 3.921867 4.828374 5.575075 3.445149 5.532629 4.192388 4.441909 5.455536 2.332784 3.881075 5.840930 5.928483 3.601302 5.197852 3.894058 2.894741 0.000000 4.403631 4.900930 2.696756 3.431830 3.151508 4.576607 4.540151 4.831015 2.173941 3.439204 5.974552 3.705027 3.437614 1.095552 6.197159 7.145420 4.974280 3.921788 2.184546 7.503183 8.301085 3.447027 8.464466 4.133544 2.403334 3.357489 4.669101 5.512764 5.342806 4.874895 3.916992 5.275788 2.996155 4.173735 4.337401 0.000000 7.470155 4.085142 5.269472 5.250091 5.339705 4.441331 5.150266 2.750251 4.343091 6.541126 2.177272 7.006307 3.626973 4.682719 1.097804 3.435637 8.518798 3.245165 4.391346 2.180015 3.917473 3.685036 3.443814 6.295098 4.800182 6.407313 3.766288 5.311302 6.107515 5.223044 2.387688 3.230414 6.905189 6.544370 3.895603 5.548159 0.000000 7.130573 2.584809 5.791338 4.784227 5.001776 3.287045 3.844728 2.740270 5.959867 6.886939 2.162705 8.040580 5.729908 6.809142 3.425099 1.095367 9.283007 6.390680 7.371546 3.919529 2.191116 7.182787 3.452655 5.311807 5.337475 5.931536 3.344531 3.277331 4.055972 4.144620 3.773011 3.091963 8.394544 7.816942 5.376025 7.276323 4.327769 0.000000 3.906626 8.274124 4.674018 5.983195 7.002656 7.003537 8.339494 8.680220 4.963014 3.506635 9.252645 2.183796 5.356728 5.415482 9.368383 10.003942 1.105079 6.121335 6.174253 10.219165 10.800097 6.499480 10.907377 5.860295 7.018811 7.039935 6.787259 7.297161 8.667358 9.197134 7.997107 9.576835 2.530619 2.508851 5.402702 5.495029 8.981093 10.108423 0.000000 2.706871 7.474326 4.148327 5.177842 6.402682 6.090478 7.576010 8.133016 4.887398 2.794008 8.669634 2.189195 5.298452 5.685679 9.000152 9.207638 1.102710 6.376085 6.702091 9.825304 10.010230 7.009893 10.306759 4.807348 6.688065 6.438638 5.990054 6.143555 7.717060 8.549639 7.654084 9.069879 3.108431 2.561660 5.070067 5.755963 8.812718 9.168983 1.795990 0.000000 2.824924 7.637627 4.125661 5.180397 6.050608 6.440536 7.429640 8.263504 4.816204 2.827552 9.063199 2.191511 5.608186 5.202033 9.425376 9.767604 1.103331 6.597951 6.257806 10.428936 10.734378 6.888476 11.048390 4.841619 6.229802 5.855452 6.511168 6.669204 7.615847 8.286820 7.673874 9.066556 2.551449 3.107460 5.710802 4.973009 9.094747 9.696254 1.794215 1.773842 0.000000 6.587522 5.752077 4.657309 5.499936 6.138913 5.236231 6.673287 4.962587 3.443968 5.431355 4.706417 5.186656 2.174135 3.921916 3.871932 5.780255 6.563926 1.095489 3.441855 4.380434 6.130364 2.181477 5.525565 6.402466 5.577907 7.051910 4.293069 6.053912 7.569758 7.109422 4.175904 5.795614 5.056472 4.414369 2.508594 5.017205 3.230740 6.557073 6.696877 6.934908 7.358002 0.000000 6.630800 6.233625 4.657816 5.467527 5.151498 6.150903 6.189516 5.549978 3.445459 5.479216 6.374534 5.284483 3.922099 2.175380 6.065204 7.749494 6.598831 3.441095 1.095602 7.223372 8.684976 2.180899 8.461181 6.366704 4.135768 5.585239 5.901561 7.212794 7.189738 6.251227 4.446280 5.859136 4.408847 5.350551 5.017418 2.514355 5.100480 8.187690 6.781290 7.460900 6.808814 4.349602 0.000000 9.223189 5.882296 7.242962 7.234916 7.579806 6.113733 7.191142 4.731267 6.401983 8.356888 3.451031 8.711258 5.332057 6.955413 2.178873 3.920673 10.130971 4.827916 6.574512 1.096287 3.439429 5.538608 2.179875 8.166062 7.193002 8.678133 5.267555 6.695779 7.991182 7.315272 4.729343 5.176279 8.771067 8.019938 5.208947 7.908633 2.508159 5.015751 10.502813 10.261643 10.868996 4.232812 7.303127 0.000000 8.957805 4.966239 7.641689 6.913351 7.357337 5.340055 6.331348 4.735720 7.605215 8.639699 3.447822 9.573420 6.947404 8.548795 3.915984 2.176378 10.790997 7.335540 8.864560 3.438396 1.096290 8.303714 2.179746 7.441632 7.576194 8.344919 4.980084 5.232089 6.564515 6.599368 5.571908 5.102175 9.998707 9.097777 6.400236 9.219880 5.013736 2.526209 11.491755 10.576321 11.387369 7.115919 9.732140 4.346703 0.000000 7.485342 6.592287 5.380759 6.260454 6.363015 6.413239 7.095793 5.612455 3.933506 6.237463 5.822701 5.877521 3.443454 3.443329 5.010422 7.161019 7.262919 2.180948 2.181042 5.799646 7.733262 1.095543 7.145232 7.249823 5.462304 7.106768 5.761003 7.431042 8.134010 7.249219 4.567473 6.104682 5.269063 5.448188 4.351347 4.353460 3.982638 7.881960 7.303083 7.948795 7.817296 2.515464 2.513565 5.569634 8.807545 0.000000 9.870162 6.219395 8.240114 7.910681 8.390467 6.470166 7.655830 5.468447 7.784386 9.268135 3.942241 9.864278 6.788600 8.608136 3.444364 3.446110 11.167856 6.711544 8.544919 2.182009 2.183527 7.647293 1.096053 8.641892 8.310274 9.474071 5.756144 6.670515 8.177553 7.859646 5.927813 5.889493 10.160192 9.187390 6.333098 9.477482 4.350492 4.361981 11.668710 11.069353 11.907122 6.172005 9.372624 2.514104 2.513908 7.873616 0.000000 0.3820423 0.1685844 0.1459187 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= 266 267 268 268 268 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 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= 17391 NPrTT= 88126 LenC2= 15408 LenP2D= 48391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.95D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 267 267 268 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.517491556983 -959.526446767489 -0.008955210506 -959.758271008618 -0.231824241129 -958.923584988335 0.834686020283 -959.856553056968 -0.932968068633 -959.927679917622 -0.071126860654 -959.934253578028 -0.006573660407 -959.934753778748 -0.000500200720 -959.934865565913 -0.000111787164 -959.934875534478 -0.000009968565 -959.934970262700 -0.000094728222 -959.934975280904 -0.000005018203 -959.934972862757 0.000002418147 -959.934975928930 -0.000003066174 -959.934976044498 -0.000000115568 -959.934976045935 -0.000000001437 -959.934976046116 -0.000000000181 -959.934976046090 0.000000000026 -959.934976046154 -0.000000000065 -959.934976046 19 9.557691398828e+02 -6.127875448325e+03 2.264441762003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. -2.57579288e-02 -1.43443620e+00 4.55168292e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022757713 0.068172641 -0.012430216 -0.006789756 -0.017575843 0.010136388 -0.002723694 -0.004897774 -0.001005369 -0.007934350 0.006905171 -0.009891493 -0.005686889 0.003214474 0.008031100 0.012547667 0.012278834 -0.005502085 0.011692068 0.015147090 0.000674149 0.002723135 0.005530368 0.006028571 -0.004545375 0.017301350 -0.004250706 0.032150522 -0.053443379 0.015187886 -0.008408467 -0.001688575 0.007399127 -0.003887262 -0.010117420 -0.001835183 0.000208595 0.002756682 -0.002360324 -0.002568578 0.002746305 0.004412702 -0.002497181 -0.003167455 0.001185221 0.001690297 0.008338320 0.003203515 -0.005491708 0.005229687 -0.003605717 0.002802550 -0.007423263 -0.009469335 -0.001775781 -0.005331008 0.011196889 -0.000363090 -0.009494705 -0.004011910 0.007280393 0.005689974 -0.002172001 0.001707152 -0.010756212 0.000584178 0.006571466 -0.004125004 -0.006912681 0.000395811 -0.015123003 0.004076288 0.002648054 0.002080481 -0.002656202 -0.000196764 0.001234014 0.000309112 0.000562768 0.000415711 0.004373642 -0.004555816 -0.001834080 -0.000619687 -0.004247881 -0.000945257 0.001561396 0.002922058 -0.001854596 -0.001803075 0.001481133 -0.001259394 -0.001034252 -0.003062350 0.002897129 -0.003094931 0.002413315 0.001558831 -0.001594422 -0.000465392 0.001234247 0.002258281 -0.000045520 0.003047829 -0.002680098 -0.002945364 -0.001733472 -0.000011808 -0.003223768 -0.001371293 0.001841766 -0.001490822 0.002371347 0.001353451 -0.003227712 -0.005591346 -0.001810542 0.001122091 0.001323171 -0.001794444 -0.001401901 0.001447262 0.003414188 0.001343223 -0.002069335 -0.002848721 -0.000605237 -0.001853460 0.003530894 -0.000420221 -0.005357195 -0.002472288 0.004249767 0.002842681 -0.001445370 0.000883866 -0.004598168 0.000661145 0.003922660 -0.002152362 -0.004107031 0.068172641 0.009687670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.951939250857 -959.951975693556 -0.000036442698 -959.951974072019 0.000001621537 -959.952092296781 -0.000118224762 -959.952094194560 -0.000001897779 -959.952092540212 0.000001654349 -959.952096833793 -0.000004293582 -959.952096877712 -0.000000043919 -959.952096879263 -0.000000001551 -959.952096879400 -0.000000000137 -959.952096879435 -0.000000000035 -959.952096879 11 9.549424650526e+02 -6.045505276297e+03 2.223683117651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. (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 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 -18.726551 -14.030462 -13.987610 -9.992365 -9.959148 -9.933144 -9.925166 -9.924590 -9.924140 -9.924003 -9.923219 -9.921808 -9.919174 -9.913331 -9.907766 -9.902535 -9.902517 -9.901095 -9.900393 -9.899594 -9.895131 -9.893686 -9.877102 -0.940564 -0.862990 -0.842730 -0.785210 -0.770203 -0.714988 -0.695983 -0.693729 -0.687896 -0.670026 -0.666101 -0.651529 -0.612363 -0.583513 -0.567966 -0.566078 -0.541619 -0.532264 -0.525320 -0.509125 -0.505543 -0.464563 -0.456412 -0.451392 -0.435185 -0.429070 -0.424716 -0.413353 -0.407058 -0.403558 -0.399011 -0.396367 -0.390291 -0.385385 -0.366267 -0.356756 -0.355395 -0.351486 -0.348131 -0.340219 -0.337988 -0.332852 -0.327323 -0.319722 -0.318437 -0.313353 -0.308851 -0.306419 -0.303837 -0.292747 -0.289797 -0.289008 -0.284397 -0.245523 -0.244429 -0.220388 -0.215487 -0.208216 -0.195953 -0.161927 -0.060066 -0.057089 -0.033323 -0.032472 -0.018426 0.065764 0.067681 0.070891 0.086752 0.090051 0.098251 0.101769 0.104287 0.107740 0.111279 0.115709 0.117048 0.121425 0.123925 0.131066 0.133351 0.138044 0.143275 0.145178 0.150825 0.155643 0.163295 0.165199 0.168607 0.171241 0.176014 0.178575 0.184093 0.185249 0.193092 0.194733 0.198882 0.203822 0.210561 0.216742 0.220846 0.225323 0.229681 0.237719 0.246378 0.252102 0.255149 0.265209 0.267123 0.270295 0.277085 0.278251 0.282109 0.286203 0.291215 0.294312 0.303345 0.308649 0.314020 0.320972 0.323565 0.332766 0.336445 0.342671 0.344942 0.351802 0.354975 0.360405 0.362158 0.368364 0.374873 0.379293 0.380528 0.387056 0.389029 0.398401 0.399985 0.407738 0.412361 0.418870 0.420472 0.421534 0.428195 0.431877 0.439363 0.442960 0.448431 0.451901 0.457819 0.469133 0.475472 0.483690 0.492595 0.502970 0.510983 0.514656 0.524752 0.533885 0.547332 0.558097 0.569435 0.586735 0.595739 0.600032 0.605932 0.610930 0.623759 0.633715 0.640945 0.647534 0.657128 0.662730 0.673178 0.686920 0.698798 0.706928 0.732623 0.757049 0.761691 0.779119 0.796120 0.840974 0.844648 0.879005 0.882865 0.887911 0.896593 0.901214 0.907435 0.916011 0.919639 0.930574 0.938405 0.947808 0.962347 0.986972 0.995737 1.012502 1.026385 1.031575 1.041637 1.059724 1.064273 1.078976 1.084934 1.094964 1.098886 1.121637 1.124660 1.144568 1.153025 1.158942 1.170595 1.172214 1.192131 1.211769 1.220525 1.237086 1.256775 1.287260 1.298455 1.320256 1.366095 1.374770 1.390091 1.429955 1.483499 1.506634 1.522677 1.577010 1.616692 1.696272 22.309180 22.327694 22.447415 22.506407 22.523797 22.545315 22.547615 22.563469 22.588835 22.602747 22.622142 22.632829 22.649894 22.667633 22.675095 22.677997 22.691415 22.702175 22.763169 22.787660 31.549990 31.564908 41.564485 29.117594 22.045498 22.049052 15.958116 15.955979 15.958565 15.955757 15.955841 15.955728 15.954483 15.954454 15.957152 15.957854 15.957034 15.955215 15.955955 15.956167 15.956185 15.955995 15.954765 15.956648 15.954519 15.957406 2.416572 1.923371 1.765138 1.566537 1.489906 1.489728 1.474768 1.607070 1.676559 1.609040 1.624874 1.476804 1.536231 1.574487 1.507537 1.449926 1.429688 1.488279 1.464434 1.346833 1.405676 1.150984 1.081170 1.202787 1.287846 1.315578 1.223083 1.229574 1.249392 1.031531 1.263038 1.264052 1.209957 1.330329 1.188566 1.277067 1.237530 1.629164 1.318649 1.191838 1.324881 1.308284 1.324428 1.355713 1.250501 1.375342 1.210467 1.179898 1.440413 1.384555 1.458262 1.340763 1.325107 1.252492 1.156007 1.135798 1.289230 1.920472 2.305597 1.791470 1.459035 1.384053 1.384434 1.381716 2.124878 1.377701 1.494438 1.185708 1.383525 1.171426 1.379797 1.221339 1.316229 1.316802 1.226040 1.408680 1.272102 1.198115 1.234301 1.180187 1.312672 1.159640 1.286590 1.250881 1.497655 1.312939 1.286204 1.466847 1.328628 1.332176 1.311531 1.320465 1.359293 1.600249 1.301259 1.020781 1.325739 1.212400 1.472387 1.194928 1.354729 1.402677 1.168384 1.385517 1.363304 1.375431 1.159793 1.397434 1.578859 1.482878 1.345686 1.450162 1.278877 1.481289 1.314397 1.351613 1.521650 1.731726 1.639909 1.903784 1.609175 1.483423 1.726562 1.809558 1.657401 1.697462 2.093445 1.812012 1.711563 1.548046 1.780437 1.733435 1.781326 2.132346 2.166496 2.135995 1.826297 2.078555 1.965664 2.126635 1.844534 2.220354 2.078422 1.793245 2.319885 1.985427 1.818572 1.992058 2.118369 2.097790 1.987518 1.798160 2.207717 2.124452 1.745013 3.163486 1.960132 1.770141 2.015895 1.915866 1.941053 1.987663 1.991181 2.517583 2.428451 2.404199 2.682607 2.091205 2.627138 1.947561 2.018338 2.146301 2.130818 2.765909 2.425221 2.150004 2.626238 2.330615 2.457967 2.473579 2.331496 2.550244 2.607735 2.755718 2.686810 2.716345 2.854234 2.849681 2.873623 2.947701 2.874567 2.862601 3.064535 2.915540 2.928183 2.852146 2.847615 3.015846 2.957490 2.888098 3.008711 3.014003 2.914854 3.009855 2.793028 2.616466 2.760054 2.725148 2.809683 2.657712 2.752301 2.619532 2.658646 2.653482 2.652689 2.634850 2.664778 2.644943 2.704284 2.848358 2.768128 2.840669 2.778623 2.842058 2.802377 2.901355 3.698559 2.972375 2.983746 4.067856 3.602654 5.095893 57.406156 57.407737 57.405188 57.410606 57.405732 57.407253 57.409505 57.406216 57.401979 57.408412 57.394245 57.396995 57.396637 57.398007 57.383039 57.382836 57.394380 57.385939 57.383419 57.381532 80.071580 80.071674 105.845094 9.549424650526D+02 PT8373.400S 2017-11-20T13:37:00.000+01:00 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.243374 -0.089289 -0.312201 -0.091546 -0.507240 -0.473135 -0.411285 -0.530547 0.441078 0.204664 0.466801 -0.482247 -0.400025 -0.348730 -0.431450 -0.375829 -0.694252 -0.213793 -0.239111 -0.241012 -0.236114 -0.254477 -0.254942 0.284333 0.211294 0.259904 0.252813 0.242676 0.223388 0.211795 0.229046 0.219636 0.240812 0.241569 0.270743 0.239224 0.250582 0.269692 0.213598 0.236491 0.224443 0.237160 0.235415 0.226218 0.227900 0.240148 0.229175 0.00000 -9.93314 -9.92517 -9.92459 -9.92414 -9.92400 -9.92322 -9.92181 -9.91917 -9.91333 -9.90777 -9.90253 -9.90252 -9.90109 -9.90039 -9.89959 -9.89513 -9.89369 -9.87710 -0.94056 -0.86299 -0.84273 -0.78521 -0.77020 -0.71499 -0.69598 -0.69373 -0.68790 -0.67003 -0.66610 -0.65153 -0.61236 -0.58351 -0.56797 -0.56608 -0.54162 -0.53226 -0.52532 -0.50912 -0.50554 -0.46456 -0.45641 -0.45139 -0.43519 -0.42907 -0.42472 -0.41335 -0.40706 -0.40356 -0.39901 -0.39637 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13251 0.85920 0.97083 0.86597 1.22812 1.04568 1.10548 0.43460 0.23103 0.40931 1.15946 0.83080 0.83765 0.73836 1.11457 0.98020 0.89884 0.32039 0.12192 0.06078 1.15918 0.83101 0.81030 0.77707 1.01875 0.93663 1.12665 0.20514 0.06003 0.35733 1.17439 0.81400 0.73070 0.58356 0.84244 0.87685 0.85917 0.02352 0.13259 0.04031 1.17430 0.81418 0.72492 0.63235 0.87748 0.92605 0.85934 0.12437 0.25051 0.12223 1.17434 0.81410 0.73009 0.67533 0.81473 0.95845 0.85556 0.06304 0.26471 0.12198 1.17436 0.81417 0.73335 0.63686 0.84473 0.91935 0.85964 0.12185 0.18213 0.16297 1.17431 0.81409 0.72950 0.68336 0.90598 0.81944 0.91601 0.16447 0.11000 0.17817 1.17438 0.81397 0.75899 0.37975 0.84153 0.81816 0.90755 0.11783 -0.12071 -0.07970 1.17460 0.81410 0.79169 0.26565 0.82664 0.87616 0.76031 0.10115 0.04228 0.14664 1.17442 0.81395 0.75790 0.39521 0.84270 0.91544 0.81742 -0.01205 -0.20121 0.05634 1.17424 0.81414 0.72336 0.65031 0.87588 0.89514 0.91123 0.10720 0.15956 0.17233 1.17441 0.81400 0.75581 0.53753 0.79659 0.91772 0.89509 0.19898 0.06448 0.20298 1.17441 0.81399 0.75453 0.54521 0.80506 0.92010 0.88411 0.23397 0.05822 0.17176 1.17439 0.81403 0.75129 0.55732 0.86782 0.91664 0.82855 0.18697 0.13126 0.19602 1.17439 0.81402 0.75231 0.55955 0.84256 0.94758 0.82196 0.08193 0.22605 0.15179 1.17424 0.81436 0.72456 0.69341 0.87489 0.91500 0.91670 0.16554 0.17314 0.22520 1.17442 0.81413 0.75598 0.53215 0.80011 0.91392 0.89053 0.21368 0.03663 0.09150 1.17442 0.81414 0.75556 0.53388 0.79743 0.91108 0.89565 0.18782 0.01253 0.13932 1.17442 0.81415 0.75482 0.51838 0.85014 0.92963 0.82387 0.07233 0.14642 0.14612 1.17442 0.81414 0.75484 0.52516 0.86020 0.91646 0.82605 0.16641 0.02332 0.16973 1.17442 0.81417 0.75572 0.54217 0.79193 0.93536 0.87398 0.17581 0.14654 0.03454 1.17442 0.81417 0.75486 0.53353 0.86025 0.90865 0.83332 0.16408 0.00092 0.20318 0.51002 0.20821 0.51598 0.24422 0.51302 0.24847 0.51590 0.25327 0.51657 0.23132 0.51617 0.26146 0.51637 0.25725 0.51354 0.27337 0.51327 0.26028 0.51021 0.24872 0.50961 0.25057 0.51351 0.23062 0.51368 0.22452 0.51574 0.25356 0.51147 0.21832 0.51104 0.28300 0.50862 0.25734 0.50941 0.26541 0.51481 0.24855 0.51521 0.25221 0.51675 0.26014 0.51638 0.25968 0.51517 0.25002 0.51621 0.25795 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.282721 -0.062967 -0.282085 -0.077527 -0.505715 -0.472352 -0.449415 -0.495342 0.388253 0.200799 0.439873 -0.483391 -0.357583 -0.361365 -0.424299 -0.372136 -0.677038 -0.223035 -0.221823 -0.230264 -0.230723 -0.244627 -0.247390 0.281773 0.239800 0.238516 0.230825 0.252110 0.222365 0.226381 0.213091 0.226457 0.241064 0.239824 0.255878 0.261797 0.230700 0.270207 0.205964 0.234039 0.225174 0.236635 0.232572 0.223110 0.223943 0.234806 0.225843 0.00000 5.70891047e-02 -1.58893100e+00 5.90441491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1451 -4.0387 1.5008 4.3109 -144.8735 -136.7563 -129.9268 11.0025 -8.9395 4.8692 -7.6880 0.4293 7.2587 11.0025 -8.9395 4.8692 28.3011 -59.8341 0.1547 47.8809 -31.8338 -20.0871 3.6505 -3.4671 11.6741 -0.7822 -6958.9892 -2505.4529 -1354.2564 482.2285 -305.0172 438.7021 -61.0805 -70.4424 -90.4313 -1713.8901 -1317.5282 -642.5292 19.1895 -127.1850 132.0055 0 -959.9520969 8.257E-9 5.041E-5 -5.7158388,0.3191445,5.3966943,8.1801255,-6.6463247,3.6201011 C01 [X(C20H24N2O1)] 0.0570891 -1.588931 0.5904415 @ -0.000141707 0.000126753 -0.000129685 0.000147860 0.000093376 -0.000135675 0.000010254 -0.000107561 0.000005827 -0.000062305 0.000090054 -0.000014533 -0.000106853 0.000095226 0.000005030 -0.000001512 -0.000173726 0.000226029 0.000032197 -0.000196737 -0.000024413 -0.000031916 0.000024949 0.000020413 0.000016752 0.000010188 -0.000016426 -0.000040581 -0.000059530 0.000128445 -0.000045566 -0.000011013 -0.000004922 0.000111629 0.000040539 -0.000011149 -0.000023815 -0.000002096 -0.000042607 -0.000041524 0.000050387 0.000010678 -0.000038621 0.000004183 0.000028904 0.000005626 0.000045521 -0.000019992 -0.000016667 -0.000006008 0.000012899 0.000020635 0.000006933 -0.000022765 -0.000013462 -0.000031088 0.000023169 0.000038036 -0.000034516 -0.000025549 0.000015121 0.000038694 0.000000245 0.000016787 -0.000043567 0.000020166 0.000006739 -0.000046597 -0.000028411 0.000045919 -0.000035108 0.000049416 0.000012235 -0.000012180 -0.000022861 -0.000029847 -0.000015950 0.000002733 0.000037988 0.000037640 -0.000001532 0.000027014 0.000047731 -0.000021916 0.000013986 0.000030772 -0.000021740 -0.000020082 0.000012801 -0.000022488 0.000021016 0.000019857 0.000009247 -0.000024394 0.000006304 0.000021247 0.000001311 0.000002208 0.000013338 0.000000399 -0.000017698 0.000023105 0.000027694 0.000009270 -0.000003261 0.000015501 0.000018291 0.000011350 0.000003226 -0.000005513 0.000001433 0.000000070 -0.000004910 0.000016880 -0.000008915 0.000003052 -0.000006520 -0.000013388 0.000009526 -0.000015837 0.000007101 0.000016347 -0.000001062 0.000005185 -0.000005393 -0.000011609 -0.000001185 -0.000005916 0.000008463 -0.000003468 -0.000013612 -0.000013317 0.000014820 0.000002832 -0.000005685 0.000000413 -0.000011046 -0.000001293 0.000010295 -0.000003667 -0.000013769 284.2267999999998 AuxInfo=1/0/N:17,12,23,22,20,21,18,19,15,16,13,14,5,7,8,6,11,9,4,10,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s8;s10;s9;s9;s11;s11;s12;s13;s14;s15;s16;s18s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210863 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:17,12,23,22,20,21,18,19,15,16,13,14,5,7,8,6,11,9,4,10,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s8;s10;s9;s9;s11;s11;s12;s13;s14;s15;s16;s18s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7791.inp" -scrdir="/scratch/" chk=000210863-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210863 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000065 0.071609 0.025199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.679532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.9275651286 278 648 278 83 83 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 0 284.2267999999998 AuxInfo=1/0/N:17,12,23,22,20,21,18,19,15,16,13,14,5,7,8,6,11,9,4,10,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s8;s10;s9;s9;s11;s11;s12;s13;s14;s15;s16;s18s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.175182 0.000000 2.334598 3.652028 0.000000 2.785221 2.485333 1.492467 0.000000 3.952788 2.421837 2.577298 1.557667 0.000000 3.918999 1.495057 2.598156 1.583672 2.480068 0.000000 5.045591 1.493360 3.750757 2.422110 1.553869 2.358068 0.000000 6.089363 1.488025 4.140392 3.391542 3.161711 2.499593 2.497215 0.000000 3.655688 3.967113 1.447254 2.544602 3.170448 3.209015 4.257809 3.911891 0.000000 1.269248 4.865724 1.408682 2.491701 3.653130 3.637729 4.877488 5.500970 2.494882 0.000000 6.884937 2.509357 4.996922 4.414200 4.550220 3.155381 3.844846 1.527199 4.654816 6.270940 0.000000 2.457265 6.119734 2.506755 3.884430 4.923842 4.907626 6.222666 6.507360 2.863020 1.535381 7.152214 0.000000 4.489363 4.287565 2.485474 3.425771 4.235814 3.491647 4.996912 3.967356 1.417691 3.348427 4.233384 3.446797 0.000000 4.523932 4.650516 2.484749 3.395334 3.414413 4.248453 4.632334 4.383385 1.418544 3.390869 5.322374 3.528532 2.449092 0.000000 7.547431 3.762236 5.499757 5.267985 5.464136 4.171061 5.021070 2.553911 4.812368 6.749911 1.417222 7.363566 4.075023 5.373872 0.000000 7.370503 2.931548 5.799316 5.023817 5.293305 3.529524 4.324293 2.561104 5.715811 6.951732 1.417584 7.946738 5.271953 6.541570 2.441225 0.000000 2.813167 7.397011 3.839237 5.040058 6.094904 6.113465 7.405395 7.931570 4.390602 2.550617 8.573204 1.538892 4.940278 4.965514 8.832802 9.266259 0.000000 5.825751 5.176070 3.779139 4.684307 5.227361 4.660605 5.915392 4.473114 2.454477 4.627140 4.557400 4.450457 1.412919 2.826446 3.969763 5.738596 5.907093 0.000000 5.852668 5.478778 3.778525 4.661390 4.586545 5.250087 5.609622 4.843912 2.454884 4.658309 5.581200 4.515043 2.826518 1.412707 5.292077 6.920752 5.929393 2.447013 0.000000 8.569247 4.924906 6.644426 6.458297 6.794742 5.228873 6.278100 3.857793 5.967611 7.796364 2.460571 8.324270 5.019722 6.616215 1.413976 2.824398 9.742893 4.789969 6.441153 0.000000 8.408319 4.319255 6.889850 6.255877 6.654532 4.727274 5.732556 3.859769 6.713837 7.966722 2.457204 8.839693 6.028375 7.592735 2.819708 1.412419 10.132558 6.331403 7.832959 2.444214 0.000000 6.406323 5.711335 4.285218 5.193110 5.375578 5.424693 6.185320 4.885648 2.837964 5.166965 5.232166 4.909581 2.450543 2.450728 4.630671 6.555518 6.350407 1.414265 1.414865 5.573668 7.251065 0.000000 8.965900 5.153480 7.268977 6.890210 7.311789 5.465430 6.580874 4.372500 6.829823 8.355967 2.846188 9.019012 5.926834 7.631968 2.449957 2.452511 10.360886 5.930193 7.632013 1.413991 1.415308 6.834034 0.000000 2.177045 3.194695 2.051393 1.104013 2.189491 2.206490 2.944372 4.335290 3.393937 2.422705 5.296309 3.953566 4.280196 4.248916 6.232877 5.705066 4.821067 5.614004 5.589687 7.354363 6.907377 6.165858 7.654739 0.000000 4.502606 2.817074 2.698911 2.208876 1.104737 3.019397 2.187899 3.013020 2.767108 3.914691 4.440416 4.928916 3.853458 2.637589 5.127492 5.430851 6.228266 4.611533 3.656670 6.516641 6.755159 4.532719 7.226336 3.064658 0.000000 3.925805 3.396290 3.091632 2.219527 1.103494 3.397592 2.236099 4.219709 3.857472 3.846266 5.631931 5.119453 5.078547 3.917585 6.561421 6.316411 6.098604 6.085880 5.156845 7.896829 7.690907 6.121314 8.396467 2.391966 1.792418 0.000000 4.224708 2.142101 2.669069 2.251759 3.263762 1.101861 3.273747 2.543390 2.904189 3.709573 2.767793 4.722089 2.745117 4.094312 3.501511 3.262769 6.011197 3.858030 4.908726 4.460400 4.269640 4.814569 4.788374 2.973734 3.516780 4.248068 0.000000 3.956693 2.137324 3.270336 2.204858 3.209654 1.105336 2.894840 3.353066 4.119470 3.991387 3.773457 5.335856 4.338051 5.240880 4.876849 3.744295 6.352375 5.569014 6.296294 5.757225 4.828844 6.438280 5.741352 2.301690 3.954779 3.932282 1.782575 0.000000 5.071713 2.125612 4.266375 2.800690 2.194666 2.735108 1.107775 3.404133 5.040159 5.178221 4.573105 6.635968 5.798772 5.518931 5.855940 4.759180 7.663054 6.834832 6.597935 7.019112 6.129878 7.189688 7.139854 2.912929 3.091543 2.488638 3.791861 2.852339 0.000000 6.043233 2.149572 4.613703 3.415568 2.240198 3.331696 1.103159 2.628039 4.898711 5.803411 4.031095 7.072135 5.626035 5.019005 5.151678 4.577341 8.299499 6.352562 5.820582 6.429572 5.976887 6.440399 6.782338 3.992959 2.487308 2.754920 4.119626 3.916732 1.789824 0.000000 5.791522 2.186504 3.613789 3.228903 2.991932 2.748583 2.886017 1.117474 3.075560 5.015355 2.161578 5.843892 3.177905 3.377870 2.638363 3.442751 7.328581 3.556213 3.734127 4.044395 4.607392 3.816957 4.852523 4.298315 2.507765 4.050590 2.610579 3.788343 3.926093 3.036079 0.000000 6.911913 2.094118 4.988832 4.141221 3.518321 3.411019 2.616048 1.108725 4.745115 6.364009 2.156432 7.396401 4.922067 4.964011 3.087949 3.018216 8.817706 5.288994 5.326129 4.332350 4.281599 5.480664 4.818451 5.038000 3.294800 4.451118 3.621102 4.186369 3.507592 2.271153 1.784727 0.000000 3.206973 6.323558 2.734276 4.165310 4.904966 5.296267 6.311857 6.541756 2.691875 2.171132 7.293176 1.106930 3.447043 2.902651 7.411877 8.242973 2.190142 4.208575 3.777313 8.449377 9.183143 4.352729 9.283659 4.408168 4.691541 5.059498 5.122519 5.896914 6.847136 7.033621 5.740174 7.340243 0.000000 3.140770 6.162011 2.801750 4.200480 5.365065 4.904879 6.519145 6.405612 2.834044 2.162672 6.826529 1.108132 2.928474 3.703763 6.883957 7.604394 2.186113 3.849220 4.468078 7.711493 8.356259 4.533153 8.412238 4.412134 5.309568 5.754829 4.478575 5.339364 6.998766 7.373882 5.737590 7.372551 1.761362 0.000000 4.347556 4.269336 2.702067 3.485424 4.587403 3.248644 5.175685 4.137981 2.175467 3.372372 4.146504 3.576018 1.095411 3.439228 4.073648 4.941130 4.939875 2.182195 3.921866 4.828374 5.575076 3.445149 5.532629 4.192388 4.441909 5.455536 2.332784 3.881074 5.840931 5.928484 3.601302 5.197852 3.894058 2.894741 0.000000 4.403631 4.900930 2.696755 3.431830 3.151509 4.576608 4.540152 4.831015 2.173941 3.439204 5.974552 3.705027 3.437614 1.095552 6.197159 7.145420 4.974280 3.921788 2.184545 7.503183 8.301086 3.447027 8.464466 4.133544 2.403335 3.357489 4.669101 5.512764 5.342807 4.874896 3.916992 5.275788 2.996154 4.173734 4.337401 0.000000 7.470154 4.085142 5.269472 5.250091 5.339704 4.441330 5.150266 2.750251 4.343091 6.541126 2.177272 7.006307 3.626973 4.682719 1.097804 3.435638 8.518798 3.245165 4.391345 2.180016 3.917474 3.685035 3.443814 6.295098 4.800183 6.407313 3.766287 5.311302 6.107515 5.223045 2.387688 3.230414 6.905189 6.544369 3.895603 5.548158 0.000000 7.130573 2.584810 5.791338 4.784228 5.001776 3.287045 3.844728 2.740271 5.959867 6.886939 2.162706 8.040581 5.729908 6.809143 3.425100 1.095367 9.283008 6.390681 7.371546 3.919528 2.191116 7.182787 3.452655 5.311808 5.337476 5.931536 3.344532 3.277332 4.055972 4.144621 3.773011 3.091962 8.394544 7.816942 5.376025 7.276324 4.327770 0.000000 3.906626 8.274123 4.674017 5.983195 7.002657 7.003537 8.339494 8.680219 4.963013 3.506635 9.252645 2.183795 5.356728 5.415482 9.368383 10.003941 1.105079 6.121335 6.174252 10.219165 10.800098 6.499480 10.907377 5.860294 7.018811 7.039935 6.787259 7.297160 8.667358 9.197134 7.997107 9.576834 2.530619 2.508851 5.402702 5.495029 8.981093 10.108423 0.000000 2.706871 7.474326 4.148327 5.177842 6.402682 6.090478 7.576010 8.133016 4.887399 2.794008 8.669635 2.189195 5.298453 5.685679 9.000152 9.207638 1.102710 6.376086 6.702091 9.825304 10.010231 7.009894 10.306759 4.807348 6.688065 6.438638 5.990054 6.143555 7.717061 8.549640 7.654084 9.069879 3.108431 2.561660 5.070067 5.755963 8.812718 9.168984 1.795990 0.000000 2.824925 7.637627 4.125661 5.180397 6.050609 6.440536 7.429640 8.263504 4.816204 2.827552 9.063199 2.191510 5.608187 5.202033 9.425376 9.767604 1.103331 6.597951 6.257806 10.428936 10.734379 6.888476 11.048390 4.841618 6.229802 5.855452 6.511168 6.669203 7.615848 8.286821 7.673874 9.066556 2.551449 3.107460 5.710802 4.973008 9.094747 9.696255 1.794215 1.773842 0.000000 6.587522 5.752078 4.657310 5.499936 6.138913 5.236231 6.673288 4.962587 3.443969 5.431356 4.706418 5.186657 2.174135 3.921916 3.871932 5.780255 6.563927 1.095489 3.441855 4.380435 6.130365 2.181476 5.525565 6.402467 5.577908 7.051910 4.293069 6.053913 7.569759 7.109423 4.175904 5.795615 5.056473 4.414370 2.508595 5.017205 3.230740 6.557073 6.696878 6.934909 7.358003 0.000000 6.630799 6.233625 4.657816 5.467527 5.151498 6.150903 6.189516 5.549977 3.445459 5.479216 6.374534 5.284484 3.922099 2.175379 6.065204 7.749494 6.598832 3.441095 1.095603 7.223372 8.684976 2.180900 8.461181 6.366704 4.135769 5.585238 5.901560 7.212794 7.189739 6.251226 4.446279 5.859135 4.408847 5.350551 5.017418 2.514354 5.100480 8.187690 6.781290 7.460901 6.808815 4.349603 0.000000 9.223189 5.882297 7.242963 7.234916 7.579805 6.113732 7.191142 4.731267 6.401983 8.356889 3.451031 8.711259 5.332057 6.955412 2.178872 3.920673 10.130971 4.827916 6.574511 1.096287 3.439430 5.538607 2.179875 8.166062 7.193002 8.678132 5.267555 6.695779 7.991182 7.315272 4.729343 5.176278 8.771067 8.019938 5.208948 7.908633 2.508159 5.015751 10.502813 10.261644 10.868996 4.232812 7.303127 0.000000 8.957804 4.966239 7.641690 6.913351 7.357336 5.340054 6.331347 4.735720 7.605216 8.639699 3.447822 9.573420 6.947404 8.548795 3.915985 2.176378 10.790998 7.335540 8.864559 3.438396 1.096289 8.303714 2.179746 7.441632 7.576194 8.344918 4.980084 5.232089 6.564515 6.599368 5.571908 5.102175 9.998707 9.097777 6.400236 9.219880 5.013737 2.526209 11.491755 10.576321 11.387369 7.115919 9.732139 4.346704 0.000000 7.485341 6.592286 5.380759 6.260454 6.363015 6.413238 7.095793 5.612454 3.933506 6.237463 5.822701 5.877521 3.443454 3.443328 5.010422 7.161019 7.262919 2.180948 2.181042 5.799646 7.733263 1.095543 7.145232 7.249823 5.462305 7.106767 5.761003 7.431041 8.134010 7.249219 4.567472 6.104682 5.269063 5.448187 4.351347 4.353459 3.982637 7.881959 7.303082 7.948795 7.817296 2.515464 2.513565 5.569633 8.807545 0.000000 9.870162 6.219396 8.240115 7.910682 8.390467 6.470166 7.655830 5.468447 7.784387 9.268136 3.942241 9.864278 6.788600 8.608136 3.444364 3.446110 11.167856 6.711545 8.544919 2.182009 2.183527 7.647293 1.096053 8.641893 8.310274 9.474071 5.756145 6.670515 8.177553 7.859647 5.927814 5.889493 10.160193 9.187390 6.333098 9.477482 4.350493 4.361981 11.668710 11.069354 11.907122 6.172005 9.372624 2.514105 2.513909 7.873616 0.000000 C20H24N2O 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 0 284.2267999999998 AuxInfo=1/0/N:17,12,23,22,20,21,18,19,15,16,13,14,5,7,8,6,11,9,4,10,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,23.1/rA:47O1NNCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s4;s2s5;s2;s3;s1s3;s8;s10;s9;s9;s11;s11;s12;s13;s14;s15;s16;s18s19;s20s21;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820423 0.1685844 0.1459187 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= 17391 NPrTT= 88126 LenC2= 15408 LenP2D= 48391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.95D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 266 267 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.543232757629 -959.467855619436 0.075377138193 -959.739881603693 -0.272025984256 -959.753114738062 -0.013233134369 -959.902915619920 -0.149800881858 -959.949234685715 -0.046319065795 -959.950938097391 -0.001703411676 -959.951868700689 -0.000930603298 -959.951920465999 -0.000051765310 -959.951925400073 -0.000004934074 -959.952112510164 -0.000187110091 -959.952112673161 -0.000000162997 -959.952112963698 -0.000000290537 -959.952113228597 -0.000000264899 -959.952113303678 -0.000000075081 -959.952113307625 -0.000000003946 -959.952113307802 -0.000000000177 -959.952113307820 -0.000000000018 -959.952113308 18 9.549423895170e+02 -6.045505222563e+03 2.223683154609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874817. 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= 38781 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= 1.62D-14 1.00D-09 XBig12= 3.92D+02 6.74D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 8.15D+01 1.59D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.50D-01 4.63D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 8.13D-05 5.65D-04. 87 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.03D-08 7.85D-06. 5 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.01D-12 6.27D-08. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 5.93D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 659 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.540 -21.890 236.551 21.838 7.512 190.913 355.187 -61.533 466.092 65.595 33.704 370.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6179.700S 2017-11-20T14:03:11.000+01:00 -18.72655 -14.03046 -13.98762 -9.99236 -9.95915 -9.93314 -9.92518 -9.92460 -9.92415 -9.92400 -9.92322 -9.92181 -9.91918 -9.91333 -9.90776 -9.90253 -9.90252 -9.90109 -9.90039 -9.89959 -9.89514 -9.89368 -9.87710 -0.94056 -0.86299 -0.84273 -0.78522 -0.77020 -0.71499 -0.69598 -0.69373 -0.68790 -0.67003 -0.66610 -0.65153 -0.61236 -0.58351 -0.56797 -0.56608 -0.54162 -0.53226 -0.52532 -0.50913 -0.50554 -0.46457 -0.45641 -0.45139 -0.43518 -0.42907 -0.42472 -0.41335 -0.40706 -0.40356 -0.39901 -0.39637 -0.39029 -0.38538 -0.36627 -0.35676 -0.35539 -0.35148 -0.34813 -0.34022 -0.33799 -0.33285 -0.32732 -0.31972 -0.31844 -0.31335 -0.30885 -0.30641 -0.30383 -0.29274 -0.28979 -0.28901 -0.28440 -0.24552 -0.24443 -0.22039 -0.21549 -0.20821 -0.19595 -0.16193 -0.06006 -0.05709 -0.03332 -0.03247 -0.01842 0.06576 0.06768 0.07090 0.08675 0.09007 0.09825 0.10178 0.10429 0.10776 0.11128 0.11571 0.11706 0.12143 0.12394 0.13108 0.13336 0.13805 0.14328 0.14517 0.15083 0.15564 0.16330 0.16521 0.16861 0.17124 0.17601 0.17858 0.18410 0.18525 0.19310 0.19473 0.19889 0.20383 0.21058 0.21676 0.22085 0.22533 0.22967 0.23772 0.24638 0.25212 0.25515 0.26520 0.26714 0.27036 0.27710 0.27826 0.28211 0.28621 0.29122 0.29436 0.30335 0.30865 0.31399 0.32097 0.32358 0.33276 0.33645 0.34267 0.34494 0.35180 0.35498 0.36040 0.36218 0.36838 0.37490 0.37930 0.38052 0.38709 0.38903 0.39842 0.40003 0.40776 0.41237 0.41889 0.42048 0.42154 0.42818 0.43189 0.43936 0.44294 0.44844 0.45194 0.45783 0.46913 0.47546 0.48369 0.49257 0.50297 0.51104 0.51466 0.52476 0.53391 0.54734 0.55808 0.56942 0.58672 0.59576 0.60003 0.60595 0.61091 0.62376 0.63371 0.64095 0.64752 0.65714 0.66272 0.67317 0.68693 0.69880 0.70692 0.73262 0.75702 0.76168 0.77914 0.79612 0.84101 0.84466 0.87901 0.88286 0.88792 0.89660 0.90121 0.90745 0.91601 0.91964 0.93057 0.93840 0.94780 0.96235 0.98698 0.99573 1.01248 1.02639 1.03158 1.04162 1.05973 1.06427 1.07898 1.08493 1.09497 1.09891 1.12165 1.12466 1.14458 1.15303 1.15895 1.17060 1.17221 1.19213 1.21180 1.22054 1.23709 1.25677 1.28729 1.29847 1.32026 1.36610 1.37479 1.39011 1.42997 1.48352 1.50664 1.52268 1.57700 1.61671 1.69631 22.30917 22.32770 22.44742 22.50641 22.52379 22.54531 22.54762 22.56348 22.58883 22.60275 22.62214 22.63283 22.64989 22.66763 22.67509 22.67799 22.69142 22.70218 22.76316 22.78767 31.54998 31.56491 41.56449 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.282792 -0.063017 -0.282190 -0.077474 -0.505775 -0.472252 -0.449370 -0.495364 0.388144 0.200983 0.439959 -0.483394 -0.357509 -0.361358 -0.424344 -0.372108 -0.677019 -0.223087 -0.221842 -0.230277 -0.230837 -0.244604 -0.247310 0.281794 0.239819 0.238524 0.230782 0.252111 0.222362 0.226355 0.213113 0.226456 0.241041 0.239835 0.255854 0.261813 0.230715 0.270201 0.205966 0.234029 0.225169 0.236658 0.232571 0.223112 0.223970 0.234790 0.225794 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 N N C C C C C C C C C C C C C C C C C C C C -0.282792 -0.063017 -0.282190 0.204319 -0.027433 0.010641 -0.000654 -0.055795 0.388144 0.200983 0.439959 -0.002517 -0.101654 -0.099545 -0.193629 -0.101907 -0.011854 0.013571 0.010729 -0.007165 -0.006866 -0.009814 -0.021515 0.00000 -3.26208419e-01 1.43058942e+00 8.50836586e-01 2.33539662e+02 -2.18901163e+01 2.36550910e+02 2.18380272e+01 7.51212669e+00 1.90913079e+02 -5.8685 -0.0005 0.0002 0.0007 3.8777 7.3464 16.4290 25.4647 29.7583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5586 25.3517 29.7309 34.1086 56.1230 61.6083 72.9213 79.5503 89.6703 118.1852 132.7238 183.0951 190.4964 212.3175 250.8767 278.5135 282.8393 294.3162 325.1759 351.0812 383.2264 389.8652 407.4396 414.0954 461.8665 464.8220 472.8569 542.8708 561.2331 580.1381 616.0309 617.1521 625.5730 635.6903 670.5260 706.0600 709.1438 716.4960 744.4953 771.8757 797.6125 802.4369 822.6906 832.0299 855.0982 862.3007 870.1617 914.4493 919.8375 928.4830 934.6779 953.4983 980.1461 981.1353 983.8253 989.3275 989.9615 998.8784 1000.6306 1006.4114 1023.3625 1024.7897 1032.9114 1036.3334 1067.0826 1074.6282 1077.4044 1078.2164 1088.0652 1103.6112 1112.1405 1168.4834 1170.3902 1172.0940 1178.5943 1181.3930 1184.6164 1210.3707 1236.5883 1248.0057 1251.7882 1256.2485 1279.7864 1292.1960 1304.1411 1306.7141 1310.2104 1316.4822 1330.3199 1343.7402 1357.6659 1370.6215 1389.0618 1392.9900 1396.2394 1433.9448 1439.6249 1443.7333 1460.6888 1467.1346 1467.2545 1469.4466 1475.1298 1479.0376 1481.7980 1482.5719 1586.2038 1586.6297 1593.4680 1608.2357 1613.9621 2876.5117 2983.6526 2986.0065 2990.8874 2997.7243 3002.5591 3011.3754 3033.4914 3037.3001 3071.6603 3081.6459 3085.3405 3092.7737 3105.4445 3110.8049 3122.3715 3128.3432 3134.4558 3134.8161 3146.5593 3148.4469 3154.7033 3160.8092 3168.4514 4.3887 5.0665 2.6871 3.3116 4.0725 3.5147 3.5588 3.4097 3.8680 3.7482 3.8643 2.9716 1.1925 3.2321 3.7310 4.1930 3.7871 3.5422 2.7177 2.2966 3.0299 4.7390 2.8762 2.9024 4.2969 3.0831 2.9979 2.7541 3.1921 4.4961 6.0238 6.1357 3.7051 4.0340 4.4046 2.2131 1.8637 3.6050 1.5532 1.9127 1.3783 3.8492 3.1537 3.9858 1.2416 1.2441 1.9944 1.4104 2.5094 1.4416 2.1489 1.9108 1.9576 1.3854 1.4086 5.6057 6.0549 1.3239 1.5162 2.0563 2.0015 2.1548 2.4112 2.2318 2.3769 1.5541 1.5893 1.6526 2.2903 2.4341 3.0109 1.0847 1.2012 1.0671 1.1399 1.1956 1.2698 2.6218 3.9880 1.6119 1.1765 1.4293 1.7759 1.2188 1.3719 1.3482 1.3265 1.2559 1.3538 1.9947 1.6654 8.0903 3.9111 1.5437 1.2186 2.1957 2.0862 1.1007 1.1227 1.0924 1.0399 1.1039 1.1102 1.1509 2.0289 2.0885 6.3791 7.4574 6.1518 6.4310 6.0955 1.0689 1.0662 1.0598 1.0878 1.0375 1.0663 1.0605 1.0983 1.0841 1.0985 1.1013 1.1026 1.0998 1.1000 1.0864 1.0866 1.0849 1.0902 1.0904 1.0927 1.0949 1.0969 1.1009 1.1017 0.0006 0.0019 0.0014 0.0023 0.0076 0.0079 0.0111 0.0127 0.0183 0.0308 0.0401 0.0587 0.0255 0.0858 0.1384 0.1916 0.1785 0.1808 0.1693 0.1668 0.2622 0.4244 0.2813 0.2932 0.5401 0.3925 0.3949 0.4782 0.5924 0.8916 1.3469 1.3769 0.8543 0.9605 1.1668 0.6500 0.5522 1.0904 0.5072 0.6714 0.5166 1.4603 1.2576 1.6257 0.5349 0.5450 0.8897 0.6949 1.2509 0.7322 1.1061 1.0236 1.1080 0.7857 0.8033 3.2327 3.4962 0.7783 0.8945 1.2271 1.2350 1.3333 1.5157 1.4122 1.5946 1.0574 1.0870 1.1319 1.5975 1.7467 2.1941 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