Gaussian 09 GINC-KIMIK2063 CBGUSER 000214427 EM64L-G09RevD.01 25-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:23,22,20,21,18,19,6,7,16,17,14,15,4,5,8,13,12,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s1;s3s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2366.inp" -scrdir="/scratch/" chk=000214427.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 000214427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 10 4 5 8 9 11 6 24 25 7 26 27 7 28 29 30 31 9 32 33 11 12 13 14 15 16 17 18 34 19 35 20 36 21 37 22 38 22 39 23 40 23 41 42 43 1.4116 1.4069 1.502 1.5015 1.5003 1.3255 1.4196 1.5445 1.1124 1.1036 1.5443 1.1074 1.1114 1.5398 1.1019 1.1021 1.1025 1.1019 1.4885 1.1165 1.1177 1.3875 1.4523 1.4618 1.4059 1.4063 1.4055 1.4056 1.3963 1.091 1.3962 1.0912 1.3967 1.0909 1.3965 1.0899 1.3991 1.0892 1.3989 1.0891 1.3987 1.0887 1.3989 1.0887 1.0887 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 9 2 2 2 6 6 24 2 2 2 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 2 2 2 9 9 32 1 1 3 1 1 11 3 3 10 10 10 14 11 11 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 5 8 8 11 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 32 33 32 33 33 3 8 8 11 12 12 10 13 13 14 15 15 16 17 17 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 22 39 39 23 40 40 23 41 41 19 42 42 21 43 43 104.9492 105.1171 111.3425 112.2621 106.5469 108.2047 105.9564 112.5634 110.7285 112.4179 106.7882 108.2087 112.3688 106.1935 112.319 111.0213 106.576 105.7804 111.0611 111.2092 111.4622 111.0425 106.3749 105.9674 111.0456 110.9904 111.0985 111.5141 106.311 108.7661 113.7932 108.7191 109.2818 108.928 107.2534 112.0823 115.5853 132.3239 108.0265 115.2617 136.7066 108.3878 121.2422 130.3665 120.0671 119.9864 119.9455 120.0714 120.1302 119.7963 119.746 120.0287 120.2251 119.8443 119.5585 120.5971 119.8985 119.6236 120.4754 119.8887 120.0188 120.0905 120.267 119.7574 119.9754 120.1693 119.8186 120.012 120.2326 119.7846 119.9825 120.2447 119.7791 119.9757 120.0259 119.9821 119.9919 119.934 120.0361 120.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 11 11 9 9 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 32 32 33 33 1 1 12 12 1 1 11 11 3 3 10 10 10 10 15 15 10 10 14 14 11 11 17 17 11 11 16 16 12 12 34 34 12 12 35 35 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 10 10 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 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 3 8 11 12 6 24 25 6 24 25 7 26 27 7 26 27 9 32 33 9 32 33 1 8 10 13 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 1 3 1 3 1 3 3 13 3 13 14 15 14 15 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 23 40 23 40 23 41 23 41 19 42 19 42 18 42 18 42 21 43 21 43 20 43 20 43 0.3096 179.3784 0.2632 -179.0451 25.6086 -93.1783 150.4551 -96.1857 145.0275 28.6609 -25.222 -149.8111 94.0368 95.9719 -28.6172 -144.7694 -166.9372 70.9927 -48.4568 75.5145 -46.5556 -166.0051 -0.7364 -179.6003 0.8858 -178.5037 -16.2139 -137.2957 104.4432 99.5001 -21.5817 -139.8428 -141.1468 97.7714 -20.4897 15.2643 -105.4844 136.4852 139.883 19.1343 -98.8961 -100.8988 138.3525 20.3221 0.5677 121.2822 -120.3148 121.3893 -117.8962 0.5067 -120.1978 0.5166 118.9196 95.1645 -86.0026 -140.0662 38.7667 -23.1842 155.6486 -0.7048 178.61 178.383 -2.3022 147.4514 -32.183 -31.5894 148.7761 -37.4198 142.0568 143.3407 -37.1828 179.8584 -0.2941 -0.507 179.3406 -179.9203 0.1634 0.4447 -179.4716 -179.7366 0.8391 0.785 -178.6392 179.7756 -0.7556 -0.7464 178.7224 0.2299 -179.9118 -179.6174 0.241 -0.1044 179.8843 179.811 -0.2003 -0.2736 179.9241 179.1457 -0.6566 0.1961 179.9411 -179.2723 0.4727 0.1104 -179.9876 -179.7476 0.1544 -0.1736 179.9245 179.8378 -0.0642 -0.2786 -179.9912 179.5233 -0.1892 0.3175 -179.9699 -179.427 0.2856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 13496 LenP2D= 42144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00299 0.00415 0.00555 0.00670 0.01387 0.01532 0.01711 0.01767 0.01815 0.02001 0.02027 0.02056 0.02068 0.02080 0.02082 0.02102 0.02103 0.02104 0.02105 0.02113 0.02114 0.02119 0.02120 0.02122 0.02123 0.02198 0.02235 0.02620 0.03796 0.04072 0.04300 0.04370 0.04872 0.04984 0.05279 0.05414 0.05817 0.06133 0.06235 0.06482 0.06918 0.07000 0.08378 0.08669 0.08961 0.09626 0.10112 0.11577 0.12944 0.14723 0.15915 0.15990 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16013 0.16024 0.18147 0.20730 0.21909 0.21982 0.22001 0.22003 0.22159 0.23327 0.23456 0.23724 0.24673 0.24959 0.25020 0.25116 0.26055 0.26625 0.27287 0.28137 0.31007 0.31573 0.31824 0.31837 0.32291 0.32409 0.32543 0.32925 0.33344 0.33406 0.33451 0.33472 0.33606 0.33836 0.34304 0.34677 0.34709 0.34781 0.34910 0.34921 0.34958 0.34961 0.34984 0.35048 0.35605 0.37087 0.38392 0.40023 0.40781 0.41398 0.41553 0.41626 0.41788 0.43886 0.44976 0.45047 0.45305 0.45601 0.45890 0.45905 0.46215 0.47939 0.50268 0.58304 RFO step: Lambda=-9.86977803D-08. 1 2 3 0.00176091 0.00000166 0.00000000 0.00000088 0.00000007 0.00000007 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 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 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 2.66738 2.69318 2.82185 2.82627 2.82697 2.50445 2.69412 2.96413 2.09097 2.08562 2.96689 2.08292 2.09015 2.95939 2.08661 2.08786 2.08697 2.08625 2.82574 2.10658 2.08634 2.64837 2.76969 2.78763 2.68996 2.69119 2.68776 2.68713 2.66411 2.06833 2.66422 2.06841 2.66530 2.06831 2.66572 2.06915 2.67436 2.07043 2.67344 2.07039 2.67358 2.07080 2.67405 2.07084 2.07029 2.07061 1.83794 1.80131 1.96556 1.97266 1.85877 1.86229 1.88367 1.93391 1.91616 1.98370 1.88203 1.86046 1.93227 1.88364 1.97823 1.92042 1.88691 1.81702 1.94441 1.93560 1.95879 1.93551 1.87368 1.82441 1.93634 1.93953 1.93674 1.95550 1.87259 1.94386 1.98522 1.87772 1.86910 1.89837 1.88753 1.96290 2.06733 2.25237 1.86544 2.01471 2.40127 1.89928 2.08162 2.30129 2.11869 2.09011 2.07379 2.07606 2.13433 2.07193 2.10145 2.09140 2.09015 2.10293 2.07898 2.10128 2.10527 2.06884 2.10903 2.10347 2.09260 2.08684 2.10214 2.08563 2.09535 2.10055 2.08766 2.09498 2.09946 2.08916 2.09456 2.10114 2.08715 2.09484 2.08536 2.09856 2.09924 2.08480 2.09974 2.09860 -0.00494 -3.11304 0.02042 -3.06861 0.66212 -1.39632 2.82992 -1.47084 2.75391 0.69696 -0.64751 -2.80635 1.41493 1.48067 -0.67816 -2.74007 -2.96568 1.20341 -0.88681 1.28441 -0.82969 -2.91990 -0.01237 3.09130 0.02543 -3.07392 -0.41785 -2.53261 1.66464 1.61911 -0.49565 -2.58158 -2.55469 1.61373 -0.47220 0.38423 -1.70441 2.49693 2.51428 0.42565 -1.65619 -1.65389 2.54065 0.45881 0.01908 2.10745 -2.08301 2.12421 -2.07060 0.02212 -2.06348 0.02489 2.11761 1.43647 -1.66526 -2.66609 0.51537 -0.63004 2.55141 -0.02841 3.06370 3.04279 -0.14829 2.61170 -0.49248 -0.45529 2.72371 -0.48496 2.61137 2.71033 -0.47653 -3.12175 -0.00061 -0.01722 3.10392 3.11999 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0.00022 -0.00024 0.00009 -0.00001 -0.00001 0.00010 -0.00011 0.00001 -0.00014 0.00014 -0.00012 -0.00006 -0.00003 0.00017 -0.00008 0.00011 0.00001 -0.00003 -0.00013 -0.00003 0.00012 0.00005 -0.00026 0.00009 0.00021 -0.00006 0.00023 -0.00020 -0.00008 0.00001 0.00006 0.00006 0.00007 -0.00011 -0.00001 0.00006 -0.00004 0.00001 -0.00001 -0.00001 0.00007 -0.00012 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00007 -0.00005 -0.00002 -0.00005 0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00035 0.00042 -0.00059 -0.00072 0.00040 0.00072 0.00065 0.00036 0.00067 0.00061 -0.00002 -0.00010 -0.00025 0.00025 0.00017 0.00002 -0.00129 -0.00108 -0.00103 -0.00137 -0.00116 -0.00110 0.00003 -0.00006 -0.00041 -0.00048 -0.00057 -0.00067 -0.00075 -0.00078 -0.00087 -0.00095 -0.00090 -0.00100 -0.00108 -0.00031 -0.00027 -0.00023 -0.00018 -0.00013 -0.00010 -0.00010 -0.00005 -0.00002 0.00051 0.00047 0.00060 0.00045 0.00041 0.00054 0.00066 0.00062 0.00074 -0.00036 -0.00027 -0.00046 -0.00037 -0.00061 -0.00052 0.00063 0.00071 0.00081 0.00090 -0.00033 -0.00020 -0.00053 -0.00040 -0.00168 -0.00187 -0.00177 -0.00197 0.00005 0.00012 -0.00007 -0.00001 0.00000 -0.00005 0.00012 0.00007 -0.00008 -0.00012 0.00011 0.00007 0.00009 0.00015 -0.00011 -0.00004 0.00000 -0.00002 -0.00007 -0.00008 -0.00009 -0.00007 -0.00004 -0.00002 -0.00006 -0.00006 -0.00002 -0.00002 0.00005 0.00001 -0.00001 -0.00005 0.00003 -0.00002 0.00005 0.00000 0.00002 0.00007 -0.00001 0.00004 0.00001 0.00005 0.00001 0.00005 0.00000 -0.00005 0.00004 0.00000 2.66756 2.69291 2.82177 2.82620 2.82680 2.50443 2.69401 2.96413 2.09108 2.08556 2.96702 2.08287 2.09021 2.95944 2.08656 2.08786 2.08699 2.08621 2.82576 2.10659 2.08640 2.64841 2.76970 2.78764 2.68999 2.69116 2.68768 2.68715 2.66409 2.06832 2.66424 2.06840 2.66533 2.06831 2.66571 2.06914 2.67437 2.07043 2.67341 2.07038 2.67354 2.07079 2.67406 2.07084 2.07029 2.07061 1.83796 1.80125 1.96584 1.97261 1.85880 1.86228 1.88360 1.93413 1.91592 1.98379 1.88201 1.86046 1.93237 1.88353 1.97824 1.92027 1.88704 1.81690 1.94435 1.93557 1.95897 1.93543 1.87379 1.82442 1.93631 1.93941 1.93670 1.95562 1.87264 1.94360 1.98531 1.87793 1.86903 1.89860 1.88733 1.96283 2.06734 2.25243 1.86550 2.01477 2.40115 1.89927 2.08168 2.30125 2.11870 2.09010 2.07378 2.07612 2.13421 2.07198 2.10145 2.09141 2.09015 2.10295 2.07897 2.10127 2.10526 2.06891 2.10897 2.10344 2.09256 2.08691 2.10214 2.08565 2.09533 2.10053 2.08767 2.09499 2.09944 2.08917 2.09456 2.10112 2.08719 2.09482 2.08537 2.09854 2.09924 2.08483 2.09973 2.09857 -0.00458 -3.11261 0.01984 -3.06933 0.66252 -1.39560 2.83057 -1.47048 2.75458 0.69757 -0.64754 -2.80645 1.41468 1.48092 -0.67799 -2.74005 -2.96697 1.20233 -0.88783 1.28304 -0.83084 -2.92100 -0.01234 3.09124 0.02501 -3.07440 -0.41842 -2.53328 1.66389 1.61833 -0.49653 -2.58254 -2.55560 1.61273 -0.47328 0.38391 -1.70468 2.49670 2.51410 0.42551 -1.65630 -1.65399 2.54060 0.45879 0.01959 2.10792 -2.08242 2.12467 -2.07019 0.02266 -2.06282 0.02550 2.11836 1.43612 -1.66553 -2.66654 0.51500 -0.63065 2.55089 -0.02779 3.06441 3.04360 -0.14739 2.61138 -0.49268 -0.45582 2.72331 -0.48663 2.60949 2.70856 -0.47850 -3.12170 -0.00049 -0.01730 3.10391 3.11999 -0.02105 0.01496 -3.12608 3.12289 -0.00870 0.02513 -3.10647 -3.11876 -0.00225 -0.02252 3.09398 0.00670 3.13621 -3.11453 0.01498 -0.00197 3.13813 3.13906 -0.00403 -0.00957 3.13565 3.12179 -0.01617 0.00439 3.13435 -3.11220 0.01777 0.00651 3.14064 -3.12293 0.01120 -0.00886 3.14019 3.13423 0.00009 -0.00895 -3.13996 3.12901 -0.00201 0.01153 -3.14063 -3.11838 0.01264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.007249 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.251370e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 10 4 5 8 9 11 6 24 25 7 26 27 7 28 29 30 31 9 32 33 11 12 13 14 15 16 17 18 34 19 35 20 36 21 37 22 38 22 39 23 40 23 41 42 43 1.4115 1.4252 1.4933 1.4956 1.496 1.3253 1.4257 1.5685 1.1065 1.1037 1.57 1.1022 1.1061 1.566 1.1042 1.1048 1.1044 1.104 1.4953 1.1148 1.104 1.4015 1.4657 1.4752 1.4235 1.4241 1.4223 1.422 1.4098 1.0945 1.4098 1.0946 1.4104 1.0945 1.4106 1.0949 1.4152 1.0956 1.4147 1.0956 1.4148 1.0958 1.415 1.0958 1.0956 1.0957 -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 = 0.0001|-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 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 9 4 4 5 9 2 2 2 6 6 24 2 2 2 7 7 26 4 4 4 7 7 28 5 5 5 6 6 30 2 2 2 9 9 32 1 1 3 1 1 11 3 3 10 10 10 14 11 11 16 12 12 18 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 5 8 8 11 6 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 32 33 32 33 33 3 8 8 11 12 12 10 13 13 14 15 15 16 17 17 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 22 39 39 23 40 40 23 41 41 19 42 42 21 43 43 105.3064 103.2074 112.6183 113.0253 106.4995 106.7011 107.9262 110.8051 109.7881 113.6575 107.8321 106.5967 110.7109 107.9248 113.344 110.0319 108.1118 104.1075 111.4065 110.9019 112.2306 110.8963 107.3537 104.531 110.944 111.1272 110.9668 112.0416 107.2913 111.3747 113.7448 107.5852 107.0914 108.7689 108.1477 112.4661 118.4491 129.0512 106.8819 115.4341 137.5825 108.8209 119.2681 131.8543 121.3919 119.7546 118.8196 118.9493 122.2881 118.7131 120.4044 119.8284 119.7569 120.489 119.1168 120.3942 120.6232 118.536 120.8382 120.5199 119.8972 119.5673 120.4437 119.4979 120.0547 120.3526 119.6139 120.0334 120.2905 119.6998 120.0094 120.3863 119.5846 120.0257 119.4825 120.2388 120.2773 119.45 120.3063 120.2409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 11 11 9 9 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 32 32 33 33 1 1 12 12 1 1 11 11 3 3 10 10 10 10 15 15 10 10 14 14 11 11 17 17 11 11 16 16 12 12 34 34 12 12 35 35 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 10 10 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 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 3 8 11 12 6 24 25 6 24 25 7 26 27 7 26 27 9 32 33 9 32 33 1 8 10 13 7 28 29 7 28 29 7 28 29 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 1 3 1 3 1 3 3 13 3 13 14 15 14 15 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 23 40 23 40 23 41 23 41 19 42 19 42 18 42 18 42 21 43 21 43 20 43 20 -0.2829 -178.3638 1.1701 -175.8184 37.9367 -80.0033 162.1426 -84.2728 157.7872 39.933 -37.0998 -160.792 81.0695 84.8364 -38.8558 -156.9943 -169.921 68.9501 -50.8103 73.5912 -47.5377 -167.298 -0.7089 177.1182 1.4569 -176.1226 -23.9412 -145.108 95.3769 92.7681 -28.3988 -147.9139 -146.3731 92.46 -27.0551 22.0145 -97.6556 143.0637 144.0579 24.3877 -94.8929 -94.7611 145.5688 26.2881 1.093 120.7479 -119.348 121.7084 -118.6368 1.2674 -118.2288 1.4261 121.3302 82.3039 -95.4123 -152.7555 29.5283 -36.0986 146.1852 -1.6278 175.537 174.3389 -8.4963 149.6396 -28.2171 -26.0863 156.057 -27.7859 149.6203 155.2906 -27.3032 -178.8632 -0.0349 -0.9869 177.8413 178.7621 -1.2032 0.8503 -179.115 178.9332 -0.4918 1.4333 -177.9917 -178.6966 -0.1376 -1.2845 177.2745 0.3836 179.6923 -178.4455 0.8632 -0.1079 179.8055 179.857 -0.2297 -0.545 179.6627 178.8668 -0.9255 0.2483 179.5845 -178.3153 1.0209 0.3713 179.9469 -178.9335 0.6421 -0.5087 179.9159 179.5783 0.0029 -0.5131 -179.9094 179.2785 -0.1178 0.6609 -179.9423 -178.6724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:23,22,20,21,18,19,6,7,16,17,14,15,4,5,8,13,12,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s1;s3s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259544 0.000000 2.270738 3.314323 0.000000 4.459814 1.502040 4.740345 0.000000 4.187309 1.501462 3.395689 2.384705 0.000000 5.599316 2.468007 5.325540 1.544479 2.462539 0.000000 5.464126 2.467434 4.618494 2.459673 1.544271 1.539822 0.000000 2.454173 1.500263 2.574815 2.479349 2.492375 3.309205 3.319355 0.000000 1.411556 2.429681 1.325510 3.763616 3.070755 4.613355 4.272446 1.488524 0.000000 1.406928 4.365204 2.276585 5.704211 4.984902 6.742144 6.365640 3.625373 2.235295 0.000000 2.261135 4.388641 1.419550 5.840728 4.599573 6.606014 5.941904 3.677233 2.200880 1.387482 0.000000 2.415041 5.537857 3.722061 6.777044 6.287253 7.956533 7.694347 4.854248 3.589247 1.452263 2.639584 0.000000 3.698715 5.646981 2.510874 7.129165 5.584446 7.754720 6.891514 5.020885 3.588960 2.586348 1.461794 3.393594 0.000000 3.648384 6.805203 4.520313 8.084631 7.443786 9.192363 8.838399 6.010644 4.665751 2.476195 3.231149 1.405910 3.452149 0.000000 2.841135 5.680201 4.655791 6.741230 6.623974 8.086047 8.023983 5.202954 4.198157 2.475485 3.793144 1.406252 4.670792 2.434734 0.000000 4.677611 6.256939 3.005160 7.693153 5.986654 8.083337 7.093812 5.535914 4.255676 3.748623 2.484178 4.641880 1.405473 4.550448 5.972630 0.000000 4.445573 6.539447 3.702610 8.033055 6.491412 8.761681 7.895175 6.085300 4.626049 3.154061 2.485050 3.452798 1.405633 3.259122 4.601433 2.431988 0.000000 4.788335 7.959778 5.890586 9.170749 8.683831 10.369722 10.097504 7.214621 5.938627 3.752992 4.606913 2.423710 4.744281 1.396336 2.800705 5.820640 4.297113 0.000000 4.209195 7.027178 5.995142 8.017489 7.995992 9.407782 9.396539 6.560275 5.580802 3.753260 5.015934 2.425108 5.689471 2.802892 1.396216 6.984573 5.383236 2.423464 0.000000 6.000729 7.562912 4.369789 9.007857 7.170948 9.333419 8.245166 6.912691 5.634796 4.953719 3.763275 5.639964 2.425516 5.293612 6.976937 1.396701 2.800229 6.402570 7.846184 0.000000 5.822234 7.796837 4.873479 9.298195 7.595154 9.923832 8.940629 7.357899 5.918058 4.522291 3.763613 4.714247 2.425362 4.240473 5.851354 2.799997 1.396502 5.064155 6.468443 2.421944 0.000000 5.015268 8.058005 6.516707 9.143913 8.927859 10.468321 10.348448 7.452398 6.322815 4.251357 5.346982 2.799095 5.721127 2.424148 2.422734 6.921771 5.256925 1.399075 1.398935 7.599045 6.128367 0.000000 6.484069 8.249751 5.145312 9.737710 7.898497 10.184703 9.101119 7.717487 6.342815 5.268733 4.263359 5.671734 2.801567 5.164500 6.927496 2.423722 2.423826 6.073565 7.623679 1.398701 1.398851 7.251865 0.000000 4.911019 2.100534 5.392748 1.112407 2.873036 2.199788 3.056516 3.329655 4.416826 6.118152 6.359625 7.065285 7.632949 8.428672 6.846480 8.323500 8.388262 9.428548 8.052654 9.606950 9.662395 9.265619 10.217081 0.000000 4.468002 2.178574 5.090268 1.103608 3.328485 2.214367 3.357829 2.569126 3.953881 5.822426 6.128001 6.794116 7.500179 8.090454 6.685901 8.077127 8.442010 9.116629 7.902820 9.438710 9.751137 9.036828 10.200675 1.778926 0.000000 3.984094 2.178619 2.631524 3.328092 1.107432 3.356390 2.215875 2.585847 2.721488 4.535639 3.883309 5.922875 4.711677 6.943223 6.482194 4.973727 5.698223 8.249751 7.867935 6.126832 6.725357 8.656408 6.915036 3.918464 4.132741 0.000000 4.598006 2.102459 3.935100 2.883312 1.111393 3.073944 2.202564 3.339328 3.688385 5.275474 4.931967 6.472459 5.818337 7.654374 6.696199 6.346700 6.521774 8.830681 8.018939 7.442126 7.590734 8.992939 8.006432 2.955348 3.924445 1.778724 0.000000 6.530089 3.325134 6.331665 2.196088 3.232419 1.101909 2.197019 4.337649 5.617641 7.681257 7.579371 8.848315 8.711532 10.123588 8.875098 9.070385 9.654269 11.264447 10.162707 10.291455 10.806963 11.284613 11.100707 2.366134 2.820963 4.208074 3.555597 0.000000 5.918461 3.105314 5.620902 2.198131 3.220264 1.102140 2.191914 3.497135 4.898145 7.096028 6.949200 8.326177 8.108887 9.506784 8.521418 8.320796 9.222335 10.700439 9.839544 9.588164 10.376625 10.852221 10.544671 3.038655 2.391976 3.909055 4.017880 1.764562 0.000000 5.732848 3.111570 4.585636 3.226291 2.196187 2.192924 1.102543 3.520534 4.414189 6.557180 5.981249 7.953084 6.835050 8.993035 8.440591 6.826108 7.957131 10.307552 9.831712 7.941801 8.928275 10.685417 8.925497 4.009537 3.925341 2.385315 3.033288 2.927775 2.332460 0.000000 6.348393 3.319660 5.416344 3.222775 2.195014 2.197672 1.101912 4.346629 5.186645 7.169983 6.684963 8.482063 7.520702 9.626062 8.782637 7.703360 8.433421 10.875492 10.140447 8.758635 9.403946 11.108736 9.555496 3.525090 4.201192 2.828674 2.365926 2.347119 2.933071 1.764150 0.000000 3.297593 2.202005 2.832191 2.882134 2.714795 3.212896 3.123736 1.116475 2.135366 4.309807 4.105866 5.611618 5.308705 6.632984 6.121023 5.544862 6.521235 7.894918 7.471985 6.895423 7.698992 8.263115 7.863427 3.910083 2.934899 2.634432 3.757160 4.310860 3.111077 2.979531 4.209214 0.000000 2.513733 2.139212 3.390157 2.626880 3.435099 3.700922 4.109769 1.117665 2.131713 3.864479 4.256172 4.864646 5.678855 6.053215 5.010790 6.281810 6.683735 7.136984 6.281414 7.676484 8.007128 7.237456 8.442926 3.403219 2.254220 3.680252 4.198585 4.649448 3.755355 4.360137 5.143591 1.798863 0.000000 3.978097 7.024552 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2.204500 2.991402 3.392803 4.532856 6.264525 6.489504 7.239693 7.740590 8.622868 7.031156 8.291016 8.617880 9.635804 8.246689 9.571771 9.854556 9.477903 10.295558 0.000000 4.514343 2.149101 5.128403 1.103664 3.317155 2.251163 3.407741 2.615529 3.998132 5.890305 6.177803 6.875369 7.538019 8.199159 6.750575 8.017144 8.572936 9.225222 7.969055 9.379878 9.857717 9.132700 10.228045 1.786153 0.000000 3.793154 2.148891 2.715759 3.311318 1.102234 3.400725 2.247506 2.617499 2.715908 4.346955 3.792784 5.694847 4.606607 6.788571 6.195194 4.879217 5.572982 8.072804 7.582964 6.015743 6.588368 8.426811 6.790924 3.776120 4.169891 0.000000 4.619985 2.116227 4.272512 2.736062 1.106058 3.020510 2.208610 3.395917 3.875983 5.388396 5.182913 6.538044 6.092751 7.787078 6.678985 6.549839 6.859448 8.935102 7.991773 7.651983 7.916286 9.032549 8.282300 2.661236 3.784267 1.787812 0.000000 6.516171 3.358242 6.265992 2.223475 3.262040 1.104184 2.231626 4.239995 5.577668 7.682633 7.535661 8.889964 8.623504 10.174974 8.957224 8.796204 9.697139 11.340173 10.264996 9.990763 10.789993 11.389235 10.933396 2.400460 2.827968 4.251502 3.511727 0.000000 5.719631 3.018048 5.311046 2.217566 3.224999 1.104849 2.215279 3.238219 4.647804 6.881744 6.663675 8.152166 7.771128 9.339141 8.393342 7.823917 8.989136 10.555846 9.731305 9.064104 10.084744 10.740527 10.127887 3.071374 2.452687 3.956953 3.966623 1.779794 0.000000 5.451632 3.038671 4.232044 3.236352 2.219044 2.215823 1.104380 3.282117 4.134594 6.236189 5.606018 7.654215 6.385975 8.712554 8.175238 6.236534 7.571832 10.042380 9.581628 7.313170 8.477641 10.439174 8.373358 3.954290 3.993886 2.440086 3.066651 2.962774 2.355435 0.000000 6.246506 3.348275 5.340309 3.235657 2.221087 2.229115 1.103998 4.250647 5.122633 7.067822 6.573389 8.393555 7.350508 9.559923 8.713484 7.373752 8.347143 10.821035 10.083881 8.387000 9.251401 11.064310 9.279996 3.452627 4.238101 2.836363 2.393517 2.398211 2.974708 1.778553 0.000000 3.354658 2.196267 2.711198 2.876948 2.727531 3.004164 2.923293 1.114753 2.111502 4.339336 4.041758 5.678769 5.196277 6.733766 6.196362 5.330117 6.473125 8.012134 7.567223 6.667053 7.610008 8.384896 7.702313 3.915302 3.030617 2.754297 3.791589 4.104781 2.775580 2.666322 4.015376 0.000000 2.627127 2.110645 3.339407 2.636783 3.414457 3.563115 3.989151 1.104046 2.125379 3.965472 4.272889 5.008155 5.681044 6.208808 5.172010 6.189798 6.783189 7.308822 6.453450 7.595161 8.085055 7.423318 8.446973 3.520859 2.292310 3.684355 4.207733 4.544421 3.477519 4.136761 5.052902 1.796737 0.000000 4.058054 7.097679 4.383140 8.472171 7.529879 9.311923 8.763433 6.243406 4.799673 2.747928 3.049608 2.184978 2.966198 1.094513 3.445566 4.010312 2.758417 2.171896 3.920088 4.686961 3.676130 3.440736 4.551324 9.011060 8.541259 6.790502 7.992412 10.353916 9.414431 8.611221 9.585787 6.709283 6.449522 0.000000 2.529455 4.885377 4.604597 5.927933 5.815914 7.283373 7.225610 4.687841 3.880058 2.702760 4.041483 2.177871 5.172629 3.440871 1.094553 6.472058 5.321890 3.918243 2.178811 7.629727 6.683063 3.444040 7.727544 6.070702 5.870765 5.677289 5.933615 8.105022 7.664976 7.605675 8.011504 5.709099 4.541791 4.347897 0.000000 4.613558 5.776762 2.578407 7.063094 5.491867 7.100245 6.114057 4.882879 3.851318 4.024136 2.679508 5.178887 2.169836 5.344079 6.473359 1.094503 3.432883 6.709171 7.637319 2.184001 3.916217 7.746281 3.446863 7.851585 7.449953 4.499832 6.259360 8.132997 7.037458 5.490810 6.797999 4.592525 5.649919 4.624338 6.701064 0.000000 4.310249 6.629740 4.095487 8.111511 6.624794 8.845655 7.980431 6.222737 4.771805 2.974273 2.771783 2.945245 2.184733 2.767567 3.997561 3.442474 1.094949 3.711021 4.699902 3.918816 2.170980 4.584956 3.439822 8.469191 8.496066 5.764665 6.832944 9.795192 9.194298 7.937082 8.572318 6.726622 6.772992 2.551281 4.595509 4.339620 0.000000 5.814680 8.975222 6.709306 10.269847 9.565022 11.315189 10.902469 8.233928 6.878350 4.686924 5.381750 3.447501 5.345311 2.170020 3.919277 6.422920 4.734960 1.095626 3.439181 6.890532 5.356043 2.180900 6.419981 10.674647 10.230062 8.935244 9.889442 12.312078 11.467860 10.875235 11.718703 8.854621 8.244368 2.492537 5.013768 7.103147 4.152523 0.000000 4.880335 7.362050 6.866069 8.305807 8.296276 9.724268 9.721500 7.135146 6.280261 4.669371 6.009734 3.449669 6.831889 3.921453 2.171306 8.199034 6.579025 3.439141 1.095601 9.160475 7.746692 2.180213 8.967212 8.352959 8.141210 8.134880 8.328638 10.501826 10.089677 10.109099 10.483275 8.130943 6.861373 5.015635 2.505042 8.610266 5.655893 4.347721 0.000000 6.866876 8.099865 4.954238 9.410101 7.584025 9.337695 8.162737 7.348504 6.266272 5.973951 4.668016 6.821798 3.450360 6.572837 8.192822 2.172927 3.920065 7.748312 9.159951 1.095821 3.438778 8.970934 2.180202 10.125457 9.888969 6.510785 8.197749 10.305965 9.319875 7.495133 8.646806 7.046900 8.151142 5.644087 8.606660 2.514481 5.014545 7.845103 10.196561 0.000000 6.648204 8.711510 5.874499 10.203338 8.425346 10.710127 9.627025 8.283491 6.854352 5.305037 4.706429 5.308253 3.448556 4.704957 6.396982 3.917702 2.171904 5.349093 6.882724 3.438806 1.095844 6.422515 2.180619 10.593302 10.681602 7.427164 8.627373 11.647456 11.025621 9.424058 10.088762 8.577961 8.949459 4.106525 7.069326 5.011817 2.492024 5.309326 7.840891 4.347349 0.000000 6.138035 9.097299 7.695727 10.218031 9.893033 11.504370 11.318137 8.605352 7.467079 5.408197 6.523832 3.942850 6.905545 3.444267 3.443414 8.187852 6.354754 2.182812 2.182786 8.868974 7.214665 1.095550 8.439180 10.419142 10.082013 9.495941 10.042411 12.391459 11.768999 11.519041 12.113434 9.448795 8.425673 4.344219 4.350209 8.779875 5.484377 2.515678 2.515442 9.891409 7.111513 0.000000 7.663629 9.331467 6.212816 10.766062 8.840048 10.936625 9.722601 8.750442 7.448724 6.461220 5.418738 6.875354 3.944265 6.325092 8.166827 3.443816 3.444611 7.198931 8.858041 2.183303 2.182827 8.432027 1.095721 11.316854 11.284296 7.748385 9.222460 11.885810 11.097249 9.260015 10.140078 8.723216 9.524238 5.440791 8.758233 4.355102 4.343371 7.097251 9.883764 2.515791 2.515269 9.195743 0.000000 0.3177743 0.1617454 0.1126876 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= 256 256 257 257 258 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 15931 NPrTT= 81546 LenC2= 13482 LenP2D= 42020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.76D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -957.204315223911 -957.287232523265 -0.082917299354 -957.477277794803 -0.190045271539 -956.940592137174 0.536685657629 -957.473042952381 -0.532450815207 -957.535955205617 -0.062912253236 -957.536274487496 -0.000319281879 -957.536374226764 -0.000099739268 -957.536384577476 -0.000010350712 -957.536388297916 -0.000003720440 -957.536810290034 -0.000421992117 -957.536819484493 -0.000009194459 -957.536819018399 0.000000466094 -957.536819562357 -0.000000543958 -957.536819571999 -0.000000009642 -957.536819572882 -0.000000000884 -957.536819573010 -0.000000000127 -957.536819573017 -0.000000000007 -957.536819573 18 9.534187778868e+02 -5.775045439262e+03 2.090172826495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. 1.22895374e-01 1.74941257e-01 -1.82567579e-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 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 0.004630017 0.000515834 0.001343701 0.003032554 -0.000716827 -0.017486172 0.006598173 -0.003542649 -0.003551692 -0.002466857 0.009021695 0.015469583 -0.008519129 0.001992655 0.014498055 0.010837277 0.001616668 -0.004680414 0.002484056 -0.010664505 -0.000501951 0.003366958 0.000921536 -0.000673660 -0.004253290 0.002991201 -0.007639448 -0.002522061 0.005716944 0.002706020 0.007304837 -0.000245204 -0.002835429 0.004078406 -0.008962058 -0.001014301 0.006299645 0.007543966 -0.000752052 -0.005361061 -0.005488210 -0.003338476 0.008099327 0.004137776 0.002311991 0.006767845 -0.002782592 -0.004866406 -0.002405905 0.003959430 0.004645994 -0.008960405 -0.003821642 -0.003338026 0.003480459 0.008406388 0.003636481 0.001128662 -0.008254304 -0.005436786 -0.006774495 0.003221550 0.007038108 -0.008315191 0.008400766 0.001788091 -0.007951310 -0.007659878 0.001341891 0.002991681 -0.001458005 -0.002905182 -0.003953989 -0.000012597 -0.000238555 -0.000403649 0.005450198 -0.000481027 0.002135205 -0.002472301 -0.002183747 0.001455000 0.001037031 0.000771866 -0.000275372 -0.000177926 -0.002133245 -0.000331766 -0.000427628 -0.001687743 0.000153626 -0.000884846 0.001492422 -0.000422908 -0.000755846 0.001018757 -0.002451014 -0.007720059 0.005191590 -0.000442012 -0.001433065 -0.001326227 0.002010468 0.000051401 0.000631607 0.002267475 0.000694099 -0.001428866 0.000320470 0.002415630 0.001932411 -0.004015117 -0.000775865 -0.001590766 0.000995817 0.003874990 0.001845827 -0.000082905 -0.004082696 -0.002531513 -0.003310731 0.000691716 0.003514552 -0.003437546 0.003333616 0.000553563 -0.003781247 -0.003656389 0.000889174 0.017486172 0.004813464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.546151949517 -957.546165727658 -0.000013778141 -957.546165470511 0.000000257147 -957.546165845195 -0.000000374685 -957.546165847929 -0.000000002733 -957.546165851947 -0.000000004019 -957.546165852114 -0.000000000166 -957.546165852137 -0.000000000024 -957.546165852 8 9.526943155975e+02 -5.751312216824e+03 2.078675002795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -18.832114 -14.004739 -13.990075 -9.987496 -9.969130 -9.943050 -9.937629 -9.930784 -9.920933 -9.915744 -9.911997 -9.911808 -9.911497 -9.911059 -9.910135 -9.908482 -9.906298 -9.905988 -9.905295 -9.904999 -9.901732 -9.892118 -9.889823 -1.032790 -0.853072 -0.844413 -0.787328 -0.775956 -0.735458 -0.701959 -0.689415 -0.680192 -0.673179 -0.663615 -0.647256 -0.626601 -0.585016 -0.561211 -0.549199 -0.544152 -0.525967 -0.520694 -0.517247 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1.17441 0.81413 0.75416 0.52456 0.87866 0.89419 0.83260 0.17998 -0.01041 0.19683 1.17442 0.81415 0.75531 0.53773 0.91855 0.90566 0.77548 0.06880 0.09328 0.20173 1.17442 0.81415 0.75492 0.53672 0.87469 0.90663 0.81893 0.13460 0.09900 0.13274 0.51675 0.25909 0.51686 0.26177 0.51395 0.22707 0.51699 0.26094 0.51465 0.26472 0.51644 0.25558 0.51600 0.25309 0.51469 0.26490 0.50894 0.27759 0.51136 0.25638 0.51487 0.22116 0.51334 0.22490 0.51282 0.22300 0.51584 0.22591 0.51583 0.25337 0.51588 0.25499 0.51618 0.25749 0.51619 0.25570 0.51573 0.25337 0.51602 0.25543 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 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 -0.247228 -0.077920 -0.123391 -0.428393 -0.432655 -0.451381 -0.448762 -0.452580 0.216329 0.150617 -0.016090 0.291900 0.320450 -0.391661 -0.376788 -0.387978 -0.398812 -0.234773 -0.234519 -0.239546 -0.239105 -0.245126 -0.246816 0.224166 0.221374 0.258982 0.222061 0.220624 0.227980 0.230917 0.220417 0.213470 0.232257 0.263978 0.261758 0.264176 0.258254 0.230802 0.229126 0.226331 0.228109 0.230896 0.228551 0.00000 1.02751041e-01 1.51774958e-01 -8.61612209e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2612 0.3858 -0.2190 0.5148 -111.5802 -126.4883 -135.7006 -0.8838 -3.9003 2.4588 13.0095 -1.8986 -11.1109 -0.8838 -3.9003 2.4588 -12.7891 0.2597 -20.6306 -52.4561 4.1503 3.3073 5.7683 -7.3142 -0.4797 -5.3147 -7685.1354 -3769.7551 -488.9212 156.9953 49.3812 197.9804 111.6066 53.9617 -46.5477 -1900.7055 -1440.4239 -799.9429 -79.9564 -22.3775 78.9332 0 -957.5461659 9.233E-9 2.146E-5 9.6722534,-1.411566,-8.2606874,-0.6570541,-2.8997939,1.8280623 C01 [X(C20H20N2O1)] 0.102751 0.151775 -0.0861612 @ -0.000093247 0.000004313 -0.000014815 -0.000004497 -0.000012383 -0.000036199 -0.000013578 0.000006048 0.000058097 -0.000028706 0.000000638 -0.000042616 -0.000082878 -0.000004624 0.000012220 0.000035665 -0.000014591 0.000009903 0.000042177 -0.000006061 -0.000018993 0.000003427 0.000004071 0.000026068 0.000003662 -0.000052722 0.000014573 0.000090462 0.000054525 0.000026107 0.000005028 -0.000031174 -0.000043694 0.000018946 -0.000005080 0.000016807 0.000007688 -0.000023899 -0.000038184 -0.000014010 0.000008006 -0.000005546 0.000000774 -0.000000757 -0.000016285 0.000005793 0.000023844 0.000014029 -0.000003303 0.000000704 0.000028763 0.000006764 -0.000006364 -0.000003441 -0.000009915 0.000006691 -0.000002550 -0.000016168 -0.000009350 0.000012292 0.000002673 0.000010723 0.000008904 0.000009909 0.000005039 0.000004255 0.000009187 -0.000000600 -0.000004120 0.000026307 -0.000000880 0.000027877 0.000015827 -0.000009697 0.000017997 0.000014685 0.000005925 -0.000009167 0.000022752 0.000014984 0.000013071 -0.000012922 0.000018845 -0.000013683 -0.000012592 -0.000005617 -0.000005636 -0.000001538 -0.000003729 -0.000005169 -0.000027144 0.000008531 0.000001379 -0.000005847 0.000010665 -0.000015001 0.000006334 -0.000003895 -0.000033781 -0.000002130 0.000011981 0.000001567 -0.000001960 0.000000015 -0.000004947 -0.000005272 -0.000002999 0.000004615 0.000004687 -0.000008422 0.000000466 0.000002028 0.000003775 0.000002044 0.000001253 -0.000001564 -0.000004295 -0.000004581 0.000002660 0.000008281 0.000001398 -0.000000972 0.000002973 0.000002136 -0.000000747 -0.000003920 0.000000727 0.000004141 0.000009751 284.2267999999998 AuxInfo=1/0/N:23,22,20,21,18,19,6,7,16,17,14,15,4,5,8,13,12,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s1;s3s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000214427 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,6,7,16,17,14,15,4,5,8,13,12,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s1;s3s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3121.inp" -scrdir="/scratch/" chk=000214427-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000318 0.000060 0.118559 0.026423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.131243e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.3967345957 270 632 270 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:23,22,20,21,18,19,6,7,16,17,14,15,4,5,8,13,12,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s1;s3s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.221487 0.000000 2.275634 3.396892 0.000000 4.483957 1.493256 4.780637 0.000000 4.091362 1.495600 3.501368 2.342467 0.000000 5.523173 2.456905 5.205137 1.568549 2.480165 0.000000 5.322835 2.458278 4.483925 2.471902 1.570009 1.566044 0.000000 2.497860 1.495968 2.547435 2.487162 2.494990 3.177603 3.191115 0.000000 1.411519 2.470722 1.325297 3.802369 3.105846 4.520498 4.158934 1.495316 0.000000 1.425168 4.375555 2.299082 5.754864 4.923268 6.672825 6.219824 3.671719 2.255120 0.000000 2.270513 4.436047 1.425668 5.882235 4.610904 6.496424 5.778492 3.678150 2.205032 1.401458 0.000000 2.444058 5.541444 3.757289 6.842600 6.201395 7.918232 7.563675 4.921907 3.618206 1.465655 2.673021 0.000000 3.727285 5.690554 2.502994 7.151789 5.583334 7.602922 6.676283 5.002044 3.591722 2.626596 1.475152 3.472938 0.000000 3.712097 6.846339 4.580295 8.176104 7.412840 9.170293 8.733869 6.107137 4.723795 2.519500 3.288731 1.423467 3.563129 0.000000 2.852050 5.657164 4.708563 6.801856 6.493853 8.075149 7.908281 5.268792 4.226723 2.499603 3.852761 1.424117 4.785562 2.451283 0.000000 4.703765 6.213783 2.922325 7.597690 5.920234 7.774995 6.740873 5.431345 4.206333 3.821132 2.496022 4.785430 1.422300 4.783197 6.125282 0.000000 4.524006 6.666954 3.763817 8.157192 6.534443 8.718199 7.757497 6.144273 4.696005 3.217535 2.537533 3.542707 1.421971 3.315033 4.770577 2.447085 0.000000 4.854888 7.995065 5.964056 9.266630 8.638718 10.364980 10.003154 7.318823 6.002216 3.807618 4.684364 2.458663 4.889152 1.409786 2.823719 6.094283 4.405360 0.000000 4.235922 7.007108 6.063367 8.083745 7.867358 9.412859 9.293607 6.637375 5.620764 3.795353 5.095943 2.460318 5.839003 2.825864 1.409845 7.193840 5.582268 2.444382 0.000000 6.052126 7.527550 4.310423 8.909693 7.095893 9.003317 7.862259 6.812935 5.603313 5.052447 3.797623 5.826373 2.460877 5.575974 7.185829 1.410415 2.824266 6.749983 8.128069 0.000000 5.913352 7.904073 4.918326 9.389590 7.613486 9.827005 8.746780 7.392359 5.978519 4.613261 3.824312 4.859352 2.459519 4.384720 6.074278 2.821972 1.410640 5.278759 6.746080 2.443895 0.000000 5.073814 8.072973 6.600882 9.234657 8.845501 10.481859 10.260610 7.555200 6.385875 4.312663 5.440861 2.847301 5.888563 2.451972 2.450485 7.187777 5.435122 1.415211 1.414725 7.945268 6.406625 0.000000 6.569209 8.291457 5.146916 9.735532 7.871346 9.964837 8.803827 7.688995 6.366208 5.380380 4.323061 5.863170 2.848547 5.414045 7.170691 2.450279 2.451866 6.400428 7.939269 1.414797 1.415046 7.607788 0.000000 5.026480 2.114536 5.508763 1.106495 2.725647 2.204500 2.991401 3.392803 4.532856 6.264525 6.489504 7.239692 7.740589 8.622867 7.031156 8.291016 8.617880 9.635803 8.246688 9.571771 9.854555 9.477903 10.295558 0.000000 4.514343 2.149100 5.128402 1.103664 3.317155 2.251163 3.407740 2.615528 3.998132 5.890305 6.177803 6.875368 7.538019 8.199159 6.750575 8.017144 8.572936 9.225222 7.969054 9.379878 9.857716 9.132700 10.228045 1.786152 0.000000 3.793154 2.148891 2.715758 3.311319 1.102234 3.400726 2.247506 2.617500 2.715908 4.346954 3.792784 5.694847 4.606606 6.788571 6.195195 4.879217 5.572982 8.072804 7.582964 6.015742 6.588368 8.426810 6.790924 3.776120 4.169891 0.000000 4.619985 2.116227 4.272511 2.736062 1.106057 3.020510 2.208609 3.395917 3.875983 5.388396 5.182914 6.538044 6.092750 7.787078 6.678986 6.549839 6.859448 8.935102 7.991773 7.651983 7.916286 9.032548 8.282300 2.661236 3.784267 1.787812 0.000000 6.516171 3.358242 6.265992 2.223475 3.262041 1.104184 2.231626 4.239994 5.577668 7.682632 7.535661 8.889963 8.623503 10.174974 8.957225 8.796204 9.697139 11.340173 10.264996 9.990763 10.789993 11.389234 10.933396 2.400460 2.827968 4.251502 3.511727 0.000000 5.719632 3.018047 5.311046 2.217566 3.224999 1.104848 2.215279 3.238219 4.647804 6.881744 6.663675 8.152166 7.771128 9.339142 8.393343 7.823917 8.989136 10.555846 9.731305 9.064104 10.084744 10.740527 10.127887 3.071373 2.452687 3.956953 3.966623 1.779793 0.000000 5.451633 3.038671 4.232044 3.236351 2.219044 2.215823 1.104379 3.282117 4.134595 6.236188 5.606019 7.654214 6.385975 8.712554 8.175238 6.236535 7.571832 10.042380 9.581627 7.313170 8.477642 10.439173 8.373359 3.954289 3.993886 2.440086 3.066650 2.962773 2.355435 0.000000 6.246506 3.348275 5.340309 3.235657 2.221087 2.229115 1.103999 4.250647 5.122634 7.067822 6.573389 8.393554 7.350507 9.559923 8.713484 7.373753 8.347144 10.821035 10.083880 8.387000 9.251401 11.064310 9.279997 3.452626 4.238101 2.836364 2.393517 2.398211 2.974707 1.778553 0.000000 3.354659 2.196267 2.711198 2.876948 2.727531 3.004164 2.923293 1.114753 2.111502 4.339336 4.041759 5.678769 5.196277 6.733766 6.196363 5.330117 6.473125 8.012134 7.567223 6.667053 7.610008 8.384896 7.702313 3.915301 3.030617 2.754297 3.791589 4.104782 2.775580 2.666322 4.015377 0.000000 2.627128 2.110644 3.339407 2.636783 3.414457 3.563116 3.989150 1.104045 2.125380 3.965472 4.272889 5.008155 5.681044 6.208809 5.172011 6.189799 6.783189 7.308822 6.453450 7.595161 8.085055 7.423317 8.446973 3.520859 2.292310 3.684356 4.207733 4.544421 3.477519 4.136761 5.052902 1.796737 0.000000 4.058054 7.097679 4.383141 8.472171 7.529879 9.311923 8.763432 6.243406 4.799672 2.747928 3.049608 2.184978 2.966198 1.094513 3.445565 4.010312 2.758416 2.171895 3.920087 4.686961 3.676130 3.440735 4.551325 9.011059 8.541258 6.790501 7.992412 10.353915 9.414430 8.611221 9.585787 6.709282 6.449522 0.000000 2.529455 4.885377 4.604597 5.927933 5.815914 7.283373 7.225609 4.687841 3.880057 2.702759 4.041483 2.177871 5.172629 3.440871 1.094553 6.472058 5.321889 3.918243 2.178811 7.629726 6.683063 3.444039 7.727544 6.070701 5.870765 5.677289 5.933615 8.105022 7.664976 7.605674 8.011504 5.709099 4.541791 4.347897 0.000000 4.613558 5.776762 2.578407 7.063094 5.491866 7.100245 6.114057 4.882880 3.851317 4.024136 2.679508 5.178887 2.169836 5.344078 6.473359 1.094503 3.432883 6.709170 7.637319 2.184002 3.916217 7.746280 3.446864 7.851584 7.449953 4.499832 6.259359 8.132997 7.037457 5.490811 6.797999 4.592525 5.649919 4.624338 6.701063 0.000000 4.310249 6.629741 4.095487 8.111511 6.624794 8.845656 7.980430 6.222738 4.771805 2.974274 2.771783 2.945246 2.184733 2.767567 3.997562 3.442474 1.094949 3.711021 4.699902 3.918815 2.170979 4.584956 3.439822 8.469190 8.496066 5.764664 6.832944 9.795192 9.194298 7.937082 8.572318 6.726622 6.772993 2.551281 4.595509 4.339620 0.000000 5.814679 8.975222 6.709306 10.269847 9.565021 11.315190 10.902468 8.233928 6.878349 4.686924 5.381749 3.447501 5.345311 2.170020 3.919276 6.422920 4.734959 1.095625 3.439181 6.890531 5.356042 2.180900 6.419981 10.674646 10.230061 8.935243 9.889442 12.312077 11.467860 10.875235 11.718703 8.854621 8.244368 2.492537 5.013768 7.103147 4.152524 0.000000 4.880335 7.362050 6.866069 8.305807 8.296277 9.724269 9.721500 7.135146 6.280261 4.669371 6.009734 3.449670 6.831888 3.921453 2.171306 8.199034 6.579025 3.439141 1.095601 9.160475 7.746692 2.180213 8.967213 8.352959 8.141210 8.134881 8.328638 10.501826 10.089677 10.109099 10.483275 8.130943 6.861373 5.015634 2.505043 8.610266 5.655894 4.347721 0.000000 6.866875 8.099865 4.954238 9.410100 7.584024 9.337695 8.162737 7.348504 6.266271 5.973951 4.668016 6.821797 3.450360 6.572836 8.192822 2.172926 3.920066 7.748312 9.159950 1.095821 3.438778 8.970934 2.180202 10.125456 9.888968 6.510784 8.197749 10.305964 9.319874 7.495133 8.646806 7.046899 8.151141 5.644087 8.606659 2.514481 5.014544 7.845103 10.196560 0.000000 6.648203 8.711510 5.874499 10.203338 8.425346 10.710127 9.627025 8.283491 6.854351 5.305036 4.706428 5.308253 3.448555 4.704956 6.396981 3.917701 2.171904 5.349092 6.882724 3.438805 1.095843 6.422514 2.180619 10.593301 10.681601 7.427163 8.627372 11.647456 11.025621 9.424058 10.088762 8.577961 8.949459 4.106524 7.069325 5.011817 2.492023 5.309326 7.840890 4.347349 0.000000 6.138034 9.097299 7.695727 10.218031 9.893032 11.504370 11.318136 8.605352 7.467078 5.408197 6.523831 3.942850 6.905545 3.444266 3.443413 8.187851 6.354753 2.182812 2.182786 8.868973 7.214665 1.095550 8.439180 10.419142 10.082012 9.495941 10.042411 12.391459 11.768999 11.519041 12.113434 9.448795 8.425673 4.344219 4.350209 8.779875 5.484377 2.515677 2.515441 9.891408 7.111512 0.000000 7.663629 9.331468 6.212816 10.766062 8.840047 10.936625 9.722601 8.750442 7.448724 6.461221 5.418738 6.875354 3.944265 6.325092 8.166827 3.443816 3.444612 7.198931 8.858042 2.183303 2.182827 8.432027 1.095721 11.316854 11.284296 7.748385 9.222460 11.885811 11.097249 9.260015 10.140078 8.723216 9.524238 5.440792 8.758233 4.355102 4.343371 7.097251 9.883764 2.515792 2.515269 9.195743 0.000000 C20H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:23,22,20,21,18,19,6,7,16,17,14,15,4,5,8,13,12,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:43ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s1s3s8;s1;s3s10;s10;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3177743 0.1617454 0.1126876 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= 15931 NPrTT= 81546 LenC2= 13482 LenP2D= 42020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.76D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -957.230483337641 -957.301133323906 -0.070649986265 -957.480342112574 -0.179208788668 -956.870086988988 0.610255123586 -957.472909889877 -0.602822900889 -957.545413917303 -0.072504027426 -957.545821123614 -0.000407206311 -957.545937645032 -0.000116521418 -957.545950263292 -0.000012618260 -957.545954480737 -0.000004217445 -957.546105728403 -0.000151247667 -957.546112956866 -0.000007228462 -957.546112261741 0.000000695125 -957.546113051904 -0.000000790163 -957.546113064783 -0.000000012879 -957.546113065075 -0.000000000291 -957.546113065234 -0.000000000160 -957.546113065267 -0.000000000033 -957.546113065 18 9.526945521277e+02 -5.751312506742e+03 2.078675106954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 7.12D+02 1.76D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.79D+02 2.79D+00. 129 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 8.05D-01 7.15D-02. 129 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 5.09D-04 1.80D-03. 88 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 7.49D-08 1.73D-05. 9 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 5.73D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.14D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 616 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.121 -5.292 295.009 16.634 -15.666 139.523 497.173 -8.342 570.685 46.679 -54.983 251.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6191S 2017-11-25T08:38:13.000+01:00 -18.83211 -14.00474 -13.99008 -9.98749 -9.96914 -9.94306 -9.93763 -9.93079 -9.92093 -9.91574 -9.91200 -9.91181 -9.91150 -9.91106 -9.91013 -9.90848 -9.90629 -9.90598 -9.90529 -9.90500 -9.90173 -9.89211 -9.88982 -1.03279 -0.85307 -0.84441 -0.78732 -0.77595 -0.73546 -0.70196 -0.68942 -0.68019 -0.67318 -0.66362 -0.64726 -0.62660 -0.58502 -0.56121 -0.54920 -0.54415 -0.52597 -0.52069 -0.51725 -0.49960 -0.48076 -0.46141 -0.44477 -0.43584 -0.42508 -0.42395 -0.41035 -0.40661 -0.40093 -0.39491 -0.39041 -0.37840 -0.37764 -0.37330 -0.37093 -0.36784 -0.35046 -0.34544 -0.33361 -0.33043 -0.31963 -0.31541 -0.31127 -0.30716 -0.30347 -0.29931 -0.29864 -0.29572 -0.28343 -0.27527 -0.25969 -0.23601 -0.23278 -0.22910 -0.22394 -0.18957 -0.16682 -0.07923 -0.04392 -0.04166 -0.03283 -0.02401 0.03265 0.06328 0.08234 0.09199 0.09594 0.09722 0.09914 0.10190 0.10678 0.11654 0.12258 0.12292 0.12862 0.13039 0.13462 0.13825 0.13958 0.14196 0.14289 0.14455 0.15863 0.16081 0.16411 0.17079 0.17606 0.18878 0.19433 0.19839 0.20533 0.20611 0.20988 0.21385 0.22176 0.22582 0.22999 0.23749 0.24739 0.25135 0.25976 0.26819 0.26999 0.27493 0.27824 0.27955 0.28325 0.28555 0.29145 0.29439 0.29619 0.30504 0.31213 0.31724 0.32434 0.32997 0.33226 0.33417 0.33831 0.34634 0.35513 0.35939 0.36545 0.36718 0.36890 0.37368 0.37785 0.37913 0.38612 0.38895 0.39475 0.39496 0.39971 0.40290 0.40464 0.41493 0.41660 0.42281 0.42593 0.42756 0.43712 0.44451 0.44516 0.45037 0.45368 0.46257 0.47233 0.48246 0.49000 0.49886 0.50975 0.52179 0.52456 0.52855 0.54432 0.55638 0.56731 0.58348 0.59119 0.60840 0.61197 0.62173 0.63394 0.64317 0.64621 0.66152 0.67657 0.68922 0.69742 0.70707 0.71686 0.72071 0.73747 0.75611 0.78725 0.81604 0.82304 0.84423 0.87500 0.88891 0.89776 0.90573 0.90740 0.91770 0.92912 0.94171 0.94605 0.96041 0.97754 0.98236 0.98557 0.99721 1.00968 1.02883 1.03966 1.05174 1.06976 1.07496 1.08549 1.09981 1.11179 1.12327 1.13290 1.15551 1.16079 1.17650 1.19014 1.19323 1.20883 1.22784 1.25221 1.27530 1.29294 1.31089 1.33461 1.34279 1.40779 1.46364 1.49246 1.49809 1.51964 1.53700 1.76460 22.29926 22.42072 22.43769 22.48561 22.50602 22.54721 22.55998 22.57730 22.59831 22.60082 22.61892 22.64878 22.65196 22.67855 22.68018 22.68866 22.69586 22.75335 22.77414 22.78318 31.53121 31.54590 41.52068 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 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 -0.247217 -0.077917 -0.123311 -0.428362 -0.432731 -0.451348 -0.448601 -0.452561 0.216291 0.150644 -0.016242 0.291889 0.320447 -0.391587 -0.376745 -0.388148 -0.398740 -0.234808 -0.234543 -0.239496 -0.239112 -0.245125 -0.246830 0.224119 0.221390 0.258963 0.222091 0.220595 0.227950 0.230876 0.220376 0.213469 0.232286 0.263960 0.261748 0.264220 0.258254 0.230817 0.229148 0.226318 0.228121 0.230894 0.228559 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 -0.247217 -0.077917 -0.123311 0.017147 0.048323 -0.002803 0.002651 -0.006806 0.216291 0.150644 -0.016242 0.291889 0.320447 -0.127627 -0.114997 -0.123928 -0.140486 -0.003991 -0.005395 -0.013178 -0.010992 -0.014231 -0.018271 0.00000 -9.04494735e-02 -1.58262527e-01 -8.81239060e-02 2.95120737e+02 -5.29202560e+00 2.95008902e+02 1.66342125e+01 -1.56655654e+01 1.39523422e+02 -35.0038 -8.0752 -6.8440 -0.0001 0.0005 0.0006 4.7254 14.4215 29.9009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.4702 13.8751 29.8942 30.6070 40.8556 46.1314 77.2999 93.8924 106.6703 131.5991 147.6202 219.9845 243.0078 260.1217 288.8895 313.0168 349.5395 358.1881 391.4970 400.8369 407.4839 420.0223 493.6623 524.8892 568.5631 613.6753 615.1979 621.1848 630.5607 650.3567 665.4626 692.8065 697.4627 703.1271 706.3465 749.1288 769.9640 780.4153 783.8747 828.4498 835.9082 851.1283 860.8392 875.7747 890.3634 908.8530 927.1612 933.6710 935.0396 939.5491 974.4734 979.7182 986.4316 987.9725 989.2865 996.7776 999.6581 1001.6854 1010.8743 1027.7444 1034.7034 1045.1877 1062.7828 1076.1945 1082.4323 1099.9810 1128.5177 1162.6528 1172.5679 1174.2458 1174.8052 1190.4414 1194.5980 1196.6063 1213.8693 1222.8214 1243.3569 1277.1076 1281.6881 1297.4990 1308.1583 1320.0046 1321.5290 1324.5633 1354.9751 1360.5298 1377.4742 1379.3863 1434.8538 1438.2998 1448.2694 1463.4892 1467.2486 1469.8140 1474.4470 1486.6506 1495.0130 1542.7208 1572.2222 1583.5257 1586.6689 1614.6535 1617.0726 2911.2323 2991.9667 2999.7568 3002.8941 3018.9916 3051.9944 3055.1076 3070.8839 3080.3033 3091.9036 3124.5761 3128.1566 3134.6292 3138.2318 3148.8325 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