Gaussian 09 GINC-KIMIK2026 CBGUSER 000258767 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 266.23139999999984 0 1 AuxInfo=1/0/N:14,6,10,11,8,22,19,20,21,17,18,15,16,12,13,3,2,9,7,5,4,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:49NCCC3C3CC3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s4;s5;s5;s1;s1;s7;s7;s8;s9;s9;s12;s13;s17s18;s15;s16;s20s21;s2;s3;s3;s6;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3150.inp" -scrdir="/scratch/" chk=000258767.chk nprocshared=4 mem=7GB #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 000258767 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 14 12 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 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 2 10 11 3 6 23 4 24 25 5 7 8 9 26 27 28 12 13 14 29 30 15 16 31 32 33 34 35 36 17 37 18 38 39 40 41 20 42 21 43 19 44 19 45 46 22 47 22 48 49 1.5126 1.4931 1.4969 1.5524 1.5337 1.1222 1.5041 1.1124 1.1108 1.346 1.4854 1.5092 1.4842 1.0934 1.0977 1.0971 1.4037 1.4036 1.5282 1.1103 1.1103 1.403 1.4041 1.102 1.0992 1.1017 1.1036 1.1013 1.0996 1.3972 1.0883 1.3973 1.0881 1.0955 1.0969 1.0959 1.3976 1.0881 1.397 1.088 1.3987 1.0886 1.3986 1.0886 1.0876 1.3984 1.0885 1.3989 1.0886 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 1 1 1 3 3 6 2 2 2 4 4 24 3 3 5 4 4 8 2 2 2 26 26 27 4 4 12 5 5 5 14 14 29 5 5 15 1 1 1 31 31 32 1 1 1 34 34 35 7 7 17 7 7 18 8 8 8 39 39 40 9 9 20 9 9 21 12 12 19 13 13 19 17 17 18 15 15 22 16 16 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 10 11 11 3 6 23 6 23 23 4 24 25 24 25 25 5 7 7 8 9 9 26 27 28 27 28 28 12 13 13 14 29 30 29 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 18 38 38 39 40 41 40 41 41 20 42 42 21 43 43 19 44 44 19 45 45 18 46 46 22 47 47 22 48 48 21 49 49 112.9624 110.2137 109.1709 106.6587 111.8757 111.0152 109.6655 109.1377 108.4485 112.6654 109.8212 108.7912 108.9099 111.66 104.686 123.5517 114.6119 121.8074 123.387 122.5186 114.0863 112.2851 111.2989 110.3131 108.0916 107.5093 107.1268 120.3697 119.8684 119.7588 111.5922 109.4704 110.6461 109.7938 109.6623 105.4955 120.4547 119.7464 119.7909 108.7904 114.8912 109.3542 108.7837 106.4764 108.2172 109.2614 108.7723 114.8138 106.9979 108.2018 108.5152 119.9745 119.7446 120.281 119.9656 119.8558 120.1783 111.0604 111.3934 111.3331 107.5854 107.6348 107.6464 119.947 119.822 120.2306 119.9525 119.8423 120.205 120.2155 119.855 119.9296 120.2221 119.8391 119.9388 119.8635 120.0682 120.0683 120.2298 119.8377 119.9324 120.2161 119.8506 119.9332 119.8636 120.0809 120.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 1 6 6 6 23 23 23 1 1 1 3 3 3 23 23 23 2 2 24 24 25 25 3 3 7 7 3 3 5 5 4 4 4 9 9 9 4 4 8 8 4 4 13 13 4 4 12 12 5 5 5 29 29 29 30 30 30 5 5 16 16 5 5 15 15 7 7 37 37 7 7 38 38 9 9 42 42 9 9 43 43 12 12 44 44 13 13 45 45 15 15 47 47 16 16 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 3 6 23 3 6 23 31 32 33 31 32 33 34 35 36 34 35 36 4 24 25 4 24 25 4 24 25 26 27 28 26 27 28 26 27 28 5 7 5 7 5 7 8 9 8 9 12 13 12 13 14 29 30 14 29 30 15 16 15 16 17 37 17 37 18 38 18 38 39 40 41 39 40 41 39 40 41 20 42 20 42 21 43 21 43 19 44 19 44 19 45 19 45 22 47 22 47 22 48 22 48 18 46 18 46 17 46 17 46 21 49 21 49 20 49 20 49 -163.2875 -43.3755 77.9266 74.2965 -165.7915 -44.4894 70.2139 -51.9827 -173.8707 -166.789 71.0144 -50.8735 -55.9573 -172.4343 65.7855 179.4212 62.9442 -58.836 -169.1457 -47.5555 66.4798 69.5259 -168.8839 -54.8486 -49.1417 72.4485 -173.5161 71.567 -49.764 -168.5378 -170.2991 68.3699 -50.4039 -51.2063 -172.5374 68.6888 -118.908 63.0265 118.9862 -59.0793 3.874 -174.1914 -177.8744 1.0222 0.056 178.9526 -100.93 78.4239 80.9671 -99.679 -101.2837 136.967 21.1164 79.7354 -42.0138 -157.8644 88.3618 -92.6713 -92.6474 86.3196 179.3041 -0.7143 -0.0504 179.9311 -179.3884 0.8119 -0.0306 -179.8303 179.5887 -60.5059 59.6613 -58.8491 61.0562 -178.7766 56.6257 176.531 -63.3017 178.9686 -1.2412 0.0022 179.7924 -179.0244 1.1553 -0.0505 -179.8708 0.0688 -179.9888 -179.9126 0.0297 0.0937 -179.8829 179.8928 -0.0838 0.0138 179.9229 -179.7755 0.1336 0.0831 -179.8528 179.9027 -0.0332 -0.006 179.9479 -179.9484 0.0056 -0.0755 179.9706 179.9011 -0.0528 0.0184 179.9172 -179.8906 0.0082 -0.067 -179.9658 179.8688 -0.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 87279 LenC2= 15655 LenP2D= 49211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.79D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00023080 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.83622 2.79947 2.79952 2.94999 2.91556 2.12026 2.89021 2.09375 2.08359 2.60486 2.84123 2.89034 2.84389 2.08471 2.09000 2.08635 2.68812 2.68943 2.93185 2.09663 2.08460 2.68580 2.68776 2.08124 2.11808 2.08777 2.08282 2.08694 2.11811 2.66894 2.07126 2.66768 2.07187 2.08916 2.08759 2.08927 2.66975 2.06906 2.66857 2.07240 2.67167 2.07126 2.67346 2.07132 2.07067 2.67148 2.07128 2.67291 2.07133 2.07069 1.97965 1.96873 1.91587 1.91666 1.94398 1.91149 1.92234 1.88560 1.88252 2.00663 1.89466 1.89099 1.87003 1.93879 1.85644 2.14454 2.00508 2.13035 2.15507 2.14134 1.98567 1.96053 1.92430 1.91049 1.89736 1.87517 1.89429 2.11995 2.10646 2.05607 1.98169 1.88985 1.92881 1.88170 1.91483 1.86235 2.12398 2.09878 2.05940 1.93307 1.98147 1.89994 1.88822 1.87551 1.88215 1.93953 1.90405 1.97321 1.87101 1.88778 1.88477 2.11535 2.07763 2.09009 2.11453 2.08472 2.08376 1.93069 1.94030 1.93881 1.88613 1.88467 1.88110 2.11285 2.07816 2.09211 2.11337 2.08405 2.08556 2.09880 2.08908 2.09529 2.09943 2.08955 2.09421 2.08205 2.10082 2.10031 2.09936 2.08872 2.09510 2.09856 2.08983 2.09480 2.08271 2.10051 2.09996 -2.97366 -0.83935 1.24155 1.11749 -3.03137 -0.95048 1.09220 -1.03612 -3.13261 -2.97102 1.18385 -0.91264 -1.12475 3.09920 1.00188 2.93236 0.87313 -1.22420 -3.06293 -0.96929 1.03988 1.07314 -3.11640 -1.10724 -0.97904 1.11460 3.12377 1.21254 -0.90654 -2.98916 -2.93961 1.22450 -0.85812 -0.88552 -3.00460 1.19596 -2.26556 0.96055 1.91043 -1.14665 -0.11039 3.11572 -2.97802 0.11001 0.07309 -3.12207 -2.20517 0.89536 1.02017 -2.16247 -2.00545 2.18869 0.15471 1.18540 -0.90364 -2.93763 1.15334 -2.03798 -2.03708 1.05479 3.11388 -0.01121 0.01220 -3.11289 -3.12173 0.03990 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0.00000 0.00004 0.00007 0.00004 0.00008 0.00011 -0.00011 -0.00007 -0.00004 0.00003 0.00007 0.00009 -0.00018 -0.00014 -0.00013 0.00003 0.00007 0.00009 0.00003 -0.00003 0.00007 0.00001 0.00004 -0.00001 -0.00006 -0.00001 0.00001 0.00006 0.00002 0.00004 -0.00004 -0.00002 0.00002 0.00009 -0.00001 -0.00003 0.00004 -0.00006 -0.00002 -0.00006 0.00003 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00005 -0.00007 -0.00005 0.00005 0.00004 0.00006 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 2.83605 2.79953 2.79963 2.94978 2.91557 2.12023 2.89017 2.09380 2.08362 2.60480 2.84116 2.89035 2.84384 2.08473 2.08999 2.08637 2.68809 2.68944 2.93186 2.09664 2.08459 2.68580 2.68775 2.08127 2.11808 2.08776 2.08289 2.08696 2.11814 2.66895 2.07130 2.66769 2.07189 2.08917 2.08760 2.08926 2.66974 2.06906 2.66857 2.07241 2.67168 2.07126 2.67346 2.07132 2.07067 2.67148 2.07128 2.67292 2.07133 2.07070 1.97966 1.96854 1.91602 1.91639 1.94400 1.91149 1.92252 1.88570 1.88251 2.00655 1.89461 1.89109 1.87013 1.93872 1.85645 2.14455 2.00513 2.13030 2.15503 2.14135 1.98571 1.96058 1.92420 1.91054 1.89736 1.87516 1.89430 2.11998 2.10642 2.05608 1.98166 1.88984 1.92878 1.88166 1.91484 1.86245 2.12395 2.09880 2.05940 1.93307 1.98132 1.89996 1.88827 1.87557 1.88218 1.93943 1.90407 1.97332 1.87115 1.88769 1.88468 2.11533 2.07762 2.09012 2.11453 2.08470 2.08379 1.93063 1.94030 1.93881 1.88615 1.88471 1.88111 2.11285 2.07814 2.09214 2.11337 2.08404 2.08556 2.09881 2.08906 2.09530 2.09942 2.08953 2.09424 2.08205 2.10081 2.10032 2.09936 2.08872 2.09510 2.09856 2.08983 2.09480 2.08271 2.10051 2.09997 -2.97368 -0.83931 1.24158 1.11744 -3.03138 -0.95049 1.09210 -1.03617 -3.13261 -2.97125 1.18367 -0.91278 -1.12466 3.09916 1.00186 2.93249 0.87312 -1.22418 -3.06293 -0.96925 1.03995 1.07318 -3.11633 -1.10713 -0.97914 1.11454 3.12373 1.21257 -0.90647 -2.98907 -2.93979 1.22436 -0.85824 -0.88549 -3.00453 1.19605 -2.26554 0.96051 1.91050 -1.14664 -0.11035 3.11571 -2.97808 0.11000 0.07310 -3.12201 -2.20515 0.89540 1.02014 -2.16249 -2.00544 2.18879 0.15469 1.18537 -0.90360 -2.93769 1.15331 -2.03804 -2.03705 1.05478 3.11392 -0.01118 0.01223 -3.11288 -3.12177 0.03986 -0.01975 -3.14130 -3.09240 -0.99677 1.09796 -0.99878 1.09684 -3.09161 1.02308 3.11871 -1.06974 3.10234 -0.02754 0.00942 -3.12045 -3.11090 0.05265 -0.01725 -3.13689 -0.00040 -3.13696 3.12459 -0.01198 0.01550 -3.12619 3.13706 -0.00462 0.00146 -3.13784 3.13124 -0.00806 0.01424 -3.12588 3.13386 -0.00627 -0.00433 3.14077 3.13221 -0.00587 -0.00311 3.13497 3.13857 -0.00654 -0.00483 3.13835 3.13446 -0.00555 -0.00292 3.13709 3.13720 -0.00598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000025 0.001698 0.000231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.282254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 2 10 11 3 6 23 4 24 25 5 7 8 9 26 27 28 12 13 14 29 30 15 16 31 32 33 34 35 36 17 37 18 38 39 40 41 20 42 21 43 19 44 19 45 46 22 47 22 48 49 1.5009 1.4814 1.4814 1.5611 1.5428 1.122 1.5294 1.108 1.1026 1.3784 1.5035 1.5295 1.5049 1.1032 1.106 1.104 1.4225 1.4232 1.5515 1.1095 1.1031 1.4213 1.4223 1.1013 1.1208 1.1048 1.1022 1.1044 1.1209 1.4123 1.0961 1.4117 1.0964 1.1055 1.1047 1.1056 1.4128 1.0949 1.4121 1.0967 1.4138 1.0961 1.4147 1.0961 1.0958 1.4137 1.0961 1.4144 1.0961 1.0958 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 10 1 1 1 3 3 6 2 2 2 4 4 24 3 3 5 4 4 8 2 2 2 26 26 27 4 4 12 5 5 5 14 14 29 5 5 15 1 1 1 31 31 32 1 1 1 34 34 35 7 7 17 7 7 18 8 8 8 39 39 40 9 9 20 9 9 21 12 12 19 13 13 19 17 17 18 15 15 22 16 16 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 10 11 11 3 6 23 6 23 23 4 24 25 24 25 25 5 7 7 8 9 9 26 27 28 27 28 28 12 13 13 14 29 30 29 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 18 38 38 39 40 41 40 41 41 20 42 42 21 43 43 19 44 44 19 45 45 18 46 46 22 47 47 22 48 48 21 49 49 113.4258 112.8001 109.7715 109.8167 111.3818 109.5203 110.142 108.0371 107.8607 114.9713 108.5561 108.346 107.1448 111.0847 106.3664 122.8732 114.8825 122.0603 123.4765 122.6899 113.7706 112.3302 110.2542 109.4632 108.7107 107.4391 108.5347 121.4644 120.6915 117.804 113.5426 108.2804 110.5126 107.8133 109.7119 106.7049 121.695 120.2513 117.9948 110.7566 113.5297 108.8584 108.1873 107.4586 107.8391 111.1267 109.094 113.0567 107.2009 108.162 107.9892 121.2004 119.0397 119.7533 121.1537 119.4457 119.3907 110.6206 111.1712 111.0856 108.0673 107.9837 107.7788 121.0574 119.07 119.8692 121.0875 119.4072 119.4935 120.2524 119.6956 120.0514 120.2882 119.7223 119.9895 119.2927 120.3682 120.3388 120.2847 119.675 120.0402 120.2384 119.7386 120.0229 119.3305 120.3505 120.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 1 6 6 6 23 23 23 1 1 1 3 3 3 23 23 23 2 2 24 24 25 25 3 3 7 7 3 3 5 5 4 4 4 9 9 9 4 4 8 8 4 4 13 13 4 4 12 12 5 5 5 29 29 29 30 30 30 5 5 16 16 5 5 15 15 7 7 37 37 7 7 38 38 9 9 42 42 9 9 43 43 12 12 44 44 13 13 45 45 15 15 47 47 16 16 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 3 6 23 3 6 23 31 32 33 31 32 33 34 35 36 34 35 36 4 24 25 4 24 25 4 24 25 26 27 28 26 27 28 26 27 28 5 7 5 7 5 7 8 9 8 9 12 13 12 13 14 29 30 14 29 30 15 16 15 16 17 37 17 37 18 38 18 38 39 40 41 39 40 41 39 40 41 20 42 20 42 21 43 21 43 19 44 19 44 19 45 19 45 22 47 22 47 22 48 22 48 18 46 18 46 17 46 17 46 21 49 21 49 20 49 20 -170.3784 -48.091 71.1356 64.0277 -173.685 -54.4584 62.5782 -59.3656 -179.4852 -170.2268 67.8294 -52.2903 -64.4433 177.5711 57.4033 168.0121 50.0264 -70.1414 -175.4928 -55.536 59.5807 61.4864 -178.5568 -63.4401 -56.0948 63.862 178.9788 69.4735 -51.9406 -171.2661 -168.427 70.1589 -49.1666 -50.7367 -172.1508 68.5237 -129.8073 55.0352 109.4595 -65.698 -6.3249 178.5176 -170.6277 6.303 4.1879 -178.8814 -126.3472 51.3005 58.4517 -123.9007 -114.9041 125.4028 8.8639 67.9184 -51.7748 -168.3136 66.0813 -116.7677 -116.716 60.4351 178.4123 -0.6423 0.6992 -178.3554 -178.8622 2.2858 -1.1306 -179.9825 -177.182 -57.1104 62.9079 -57.2234 62.8482 -177.1335 58.6151 178.6867 -61.295 177.7523 -1.5758 0.5393 -178.7887 -178.242 3.0154 -0.9872 -179.7298 -0.0221 -179.734 179.0258 -0.6861 0.8879 -179.1171 179.7404 -0.2645 0.0834 -179.7847 179.4061 -0.462 0.8147 -179.1008 179.5562 -0.3594 -0.2482 179.954 179.4627 -0.3351 -0.1788 179.619 179.8261 -0.376 -0.276 179.814 179.5915 -0.3184 -0.1673 179.7427 179.748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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7.410147 7.341051 7.981772 7.959756 3.706545 3.597213 4.183063 4.873026 4.767296 5.538069 8.433972 8.022620 3.566627 3.038648 2.258115 1.776045 0.000000 2.179818 2.775000 3.422254 4.564604 5.853330 4.174526 4.557711 7.085226 6.424437 2.809647 1.120855 5.559474 4.053763 8.155398 6.630040 7.236669 6.064735 4.726355 5.707208 7.569032 8.100102 8.257620 2.514412 2.944699 4.063298 4.381759 4.715273 4.877060 7.666953 6.941227 3.842041 2.724463 3.089155 1.800354 1.800142 0.000000 5.623773 4.125042 3.966478 2.758466 3.055403 3.842285 2.176810 3.002219 4.341299 6.318143 6.340050 1.096065 3.430842 3.113020 4.746965 5.533865 2.175439 3.913517 3.441227 6.134435 6.763580 7.025292 3.836013 4.655814 4.651283 4.274102 4.619664 2.864457 4.091690 2.641581 6.264616 6.209850 7.389283 6.337745 7.405429 6.199380 0.000000 4.364549 3.575808 2.895605 2.750809 3.832995 4.815672 2.182126 4.491870 4.939297 5.548665 3.940405 3.433905 1.096388 5.847090 5.839400 5.540498 3.914805 2.171183 3.439740 7.045815 6.795655 7.468697 3.128092 2.268541 3.847691 5.459630 5.529743 4.730979 4.911384 4.023115 6.201991 5.497128 6.234416 3.477711 4.956960 3.585724 4.341795 0.000000 8.244000 6.852303 5.975336 4.552056 3.527942 6.517058 4.756360 2.199404 4.136648 9.223902 8.929871 4.350119 5.901106 1.105538 4.833039 4.606238 5.211997 6.559517 6.267570 5.795954 5.613626 6.146129 6.975438 6.593610 6.140393 7.257468 6.786080 5.503089 2.490468 2.525732 9.060120 9.426258 10.202304 8.559107 9.965546 9.065124 3.736257 6.492597 0.000000 7.349534 6.085988 5.201950 4.049942 2.831819 5.593024 4.777543 2.205766 2.858617 8.315774 8.190702 4.661328 6.061399 1.104705 3.245973 3.446835 5.843725 7.009920 6.924625 4.077297 4.245280 4.521629 6.480345 5.969798 5.084747 6.424482 5.602695 4.677486 2.535198 3.110098 8.037869 8.696589 9.232943 7.833322 9.143324 8.526813 3.930994 6.491530 1.788887 0.000000 6.923609 5.496795 4.924051 3.608147 2.875265 4.938299 3.839665 2.205355 3.620634 7.740957 7.782377 3.274589 5.187766 1.105595 3.972004 4.597215 4.321965 5.904685 5.551952 5.129644 5.632499 5.864218 5.625664 5.731780 5.149439 5.582747 5.262514 3.872375 3.097465 2.549887 7.490690 7.905755 8.761504 7.593952 8.803871 7.914937 2.382816 5.872588 1.788659 1.785660 0.000000 4.572326 3.676661 3.244777 3.162229 2.763104 2.923165 4.422079 3.857652 2.175081 5.367884 5.719584 4.783062 5.637444 3.854360 1.094897 3.430031 6.166077 6.851645 7.083830 2.176105 3.913884 3.441481 4.509507 4.273952 2.729017 3.843082 2.439706 2.539095 4.466453 4.657525 4.935043 5.995634 6.172647 5.594867 6.479480 6.322859 4.219349 5.812580 4.940690 3.443382 3.717598 0.000000 6.617684 5.818159 4.318107 3.750673 2.741333 6.182713 4.859217 3.005093 2.181144 7.990703 6.894184 5.729107 5.500468 3.996718 3.433866 1.096669 6.940160 6.747901 7.390924 3.914732 2.172954 3.440375 6.368269 4.460051 3.946882 7.271229 6.074275 5.771609 2.331407 3.788042 8.092043 8.574938 8.618022 6.096265 7.705896 7.399094 5.683994 5.258463 4.561894 3.796565 4.850597 4.339847 0.000000 7.069534 5.693342 5.792423 4.726161 5.275209 5.659979 3.457165 4.948376 6.697725 7.560805 7.499672 2.174815 3.914474 5.123300 7.220336 7.769365 1.096063 3.436820 2.179943 8.619024 9.085192 9.468263 4.951813 6.180817 6.704908 5.749565 6.639574 4.889648 5.883293 4.131155 7.677617 7.099048 8.609389 7.611160 8.547775 6.993396 2.499290 5.010829 5.335506 6.113916 4.440965 6.679665 7.706996 0.000000 6.110518 5.304499 5.113409 4.717231 5.756563 6.358061 3.457082 5.967970 7.095419 6.926705 5.613030 3.913635 2.174528 7.122063 7.976962 7.768962 3.436298 1.096096 2.180158 9.285300 9.103793 9.796756 4.422272 4.648524 6.168984 6.675999 7.298651 6.169051 6.476826 5.123639 7.623168 6.481633 7.636791 5.457052 6.535686 4.824505 5.009597 2.493187 7.526503 8.002152 6.965686 7.781178 7.393430 4.346368 0.000000 7.280283 6.174866 6.239670 5.460464 6.318403 6.711293 3.957278 6.161603 7.801206 7.832895 7.214147 3.444950 3.445166 6.852636 8.541712 8.689505 2.183080 2.183619 1.095753 9.945484 10.071691 10.645098 5.201174 6.190951 7.306381 6.809097 7.763073 6.245307 6.885663 5.180606 8.280159 7.227595 8.726439 7.272784 8.194913 6.436635 4.347474 4.344335 7.070732 7.868087 6.427981 8.139274 8.416193 2.516641 2.516095 0.000000 6.024043 5.626039 5.124149 5.351146 4.729021 4.955939 6.760264 5.698325 3.454996 6.728991 7.115912 7.245394 7.861451 5.575916 2.174983 3.914143 8.642800 9.166417 9.520020 1.096073 3.436751 2.179740 6.639080 5.955391 4.202720 5.765079 4.060350 4.887571 5.931852 6.686051 6.181026 7.603840 7.242164 6.895468 7.607257 7.968323 6.673592 7.827526 6.525985 4.762291 5.701713 2.500708 5.010780 9.156631 10.024625 10.591283 0.000000 7.690991 7.208272 5.859810 5.715063 4.712833 7.364817 7.050059 5.155618 3.456175 8.961285 8.087248 7.898988 7.758840 5.673619 3.915104 2.175134 9.207783 9.084145 9.746475 3.436547 1.096102 2.180261 8.016162 6.085867 5.076143 8.446446 6.887799 7.123912 4.541567 6.107930 8.907194 9.766341 9.413050 7.304221 8.672985 8.843185 7.681941 7.419666 6.242182 5.023107 6.496660 5.009963 2.495788 9.928271 9.721184 10.801263 4.346373 0.000000 7.454433 7.145001 6.190001 6.335769 5.458950 6.897854 7.810547 6.203914 3.954678 8.437736 8.194425 8.515495 8.732843 6.318525 3.445441 3.444827 9.919130 10.105058 10.647434 2.182810 2.183155 1.095764 8.139803 6.709073 5.190251 7.855946 6.112652 6.798672 5.972589 7.260555 8.115080 9.367268 8.823552 7.663071 8.639510 9.100138 8.086132 8.492992 7.074225 5.431007 6.847699 4.347816 4.345420 10.542899 10.852960 11.736879 2.516073 2.516038 0.000000 0.3173259 0.2165462 0.1507394 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= 265 265 266 266 266 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 87279 LenC2= 15554 LenP2D= 48706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.12D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -869.507460553361 -869.663351568658 -0.155891015297 -869.920564748943 -0.257213180285 -869.919661079293 0.000903669650 -869.924737504117 -0.005076424824 -869.925399892843 -0.000662388726 -869.925435656938 -0.000035764096 -869.925441291373 -0.000005634434 -869.925290819800 0.000150471573 -869.925291303450 -0.000000483651 -869.925291196182 0.000000107268 -869.925291483289 -0.000000287107 -869.925291495001 -0.000000011712 -869.925291495809 -0.000000000808 -869.925291495980 -0.000000000171 -869.925291495985 -0.000000000005 -869.925291496 16 8.660434275593e+02 -5.598587422680e+03 2.072915152162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61868601e-01 -3.27590616e-02 -1.36939116e-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 48 49 7 6 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 1 1 1 0.015868834 0.001375490 -0.004759022 -0.005370320 0.007001456 0.007538588 -0.006806024 0.005195874 0.005695135 0.007113386 0.008656105 0.006152485 -0.009027792 -0.011906026 0.000539394 0.000021268 0.000624908 -0.001128430 -0.009637599 -0.000246368 -0.000819329 0.007069239 -0.008894667 0.009596258 0.009198156 0.000752012 0.000013532 -0.014843254 -0.000559391 0.006462778 -0.016325689 0.000199445 0.004335445 0.000146746 -0.000142804 -0.004231165 -0.000476319 0.001679787 0.004406695 -0.002347535 -0.004721444 -0.006360404 -0.000152847 0.000474555 -0.004673030 0.000039028 -0.002513522 0.003490573 0.005557714 -0.001227202 -0.009345325 0.004812774 -0.001926814 0.009652519 0.009907486 -0.002980485 -0.000142998 -0.004827421 0.003521230 -0.008747485 -0.005871501 -0.001202330 0.009069726 -0.009729417 0.002833293 -0.000156296 -0.001463856 0.002859533 0.001168129 0.001379172 -0.001634082 -0.003759248 0.004115111 -0.000715281 -0.003220586 0.003877272 0.003465975 -0.004972242 -0.004484203 0.002021835 0.002350417 0.001153318 -0.004404406 -0.000231173 -0.000857213 0.001026241 -0.001926016 -0.001284685 0.002036654 -0.002211897 0.000924261 0.000148631 -0.002372587 0.009818295 -0.002200590 -0.004694337 0.000735112 0.000926967 0.002639820 0.002268557 0.001601187 0.000156143 0.000307465 0.002619683 0.000673963 0.009333971 -0.001436897 -0.005757194 -0.002433897 0.001268659 -0.004055580 -0.003340727 0.000478010 0.004263025 0.000615244 -0.006632537 -0.001433013 -0.004929579 0.001218784 -0.001789955 0.004683487 0.003023584 -0.002044436 0.002396289 0.000396111 -0.003732781 0.002976585 -0.001877807 0.004176903 0.002789588 -0.000565607 -0.004406850 0.002532403 -0.001267634 0.004404855 0.005426968 -0.001639836 0.000087960 -0.002379867 0.001966740 -0.004315175 -0.002979724 -0.000239014 0.004336630 -0.005498259 0.001561995 0.000075581 0.016325689 0.004896327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -869.936519175330 -869.936519802096 -0.000000626766 -869.936587965149 -0.000068163053 -869.936588496131 -0.000000530982 -869.936588276938 0.000000219194 -869.936588594874 -0.000000317936 -869.936588600690 -0.000000005816 -869.936588601052 -0.000000000362 -869.936588601098 -0.000000000046 -869.936588601101 -0.000000000003 -869.936588601 10 8.651396064179e+02 -5.546708532314e+03 2.047443789881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -13.980305 -9.918912 -9.913578 -9.911080 -9.905931 -9.905802 -9.905498 -9.904965 -9.904754 -9.903455 -9.903361 -9.902837 -9.902745 -9.902478 -9.901589 -9.901335 -9.900814 -9.899657 -9.890664 -9.885047 -9.878795 -9.874437 -0.825073 -0.782219 -0.773408 -0.738077 -0.701941 -0.679583 -0.672791 -0.670143 -0.667425 -0.644248 -0.628519 -0.600380 -0.575087 -0.556359 -0.546821 -0.541883 -0.536070 -0.523501 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0.355913 0.362392 0.364492 0.366726 0.370036 0.379316 0.384266 0.385030 0.394230 0.402708 0.405449 0.408765 0.409650 0.416670 0.418371 0.424836 0.430105 0.433595 0.435888 0.441551 0.453177 0.457368 0.459023 0.467692 0.476602 0.479078 0.486027 0.489603 0.497165 0.514761 0.525441 0.534416 0.546678 0.569086 0.571750 0.579544 0.586192 0.595993 0.606834 0.616042 0.618992 0.626010 0.633098 0.634628 0.644135 0.660551 0.663080 0.675175 0.688824 0.696116 0.711934 0.727982 0.754706 0.768171 0.780695 0.809842 0.860525 0.870669 0.885516 0.904194 0.908992 0.919742 0.923216 0.928532 0.939711 0.944336 0.963457 0.974399 0.992274 1.004444 1.020335 1.033339 1.047049 1.050576 1.055294 1.078255 1.084589 1.097223 1.106954 1.114006 1.122666 1.125880 1.134615 1.140262 1.148728 1.156866 1.167991 1.179259 1.203187 1.216349 1.222509 1.237062 1.245227 1.266172 1.275951 1.293929 1.318002 1.336933 1.359075 1.384204 1.399352 1.415218 1.474441 1.512050 1.526117 1.602138 22.321038 22.409736 22.510471 22.530619 22.557981 22.560217 22.579244 22.600910 22.607403 22.612278 22.621601 22.649753 22.667074 22.670994 22.680337 22.693736 22.696823 22.726524 22.784909 22.788317 22.812214 31.558536 22.050011 15.960218 15.953992 15.954109 15.954731 15.955687 15.955522 15.956319 15.955065 15.955710 15.954474 15.955588 15.954288 15.956322 15.957407 15.954639 15.957568 15.954150 15.956957 15.955293 15.957508 15.955876 1.713501 1.466249 1.481827 1.482675 1.435812 1.551025 1.591147 1.591380 1.529633 1.522913 1.439653 1.463895 1.445573 1.488728 1.394780 1.462012 1.467187 1.494700 1.396426 1.125558 1.021731 1.164669 1.180446 1.129260 1.183408 1.130275 1.327141 1.317726 1.184036 1.185245 1.156558 1.116276 1.141480 1.134142 1.148197 1.205120 1.094037 1.103734 1.119829 1.071690 1.146830 1.061319 1.108517 1.292375 1.270493 1.306518 1.316706 1.357500 1.163873 1.333670 1.297896 1.484397 1.230246 1.147236 1.172712 1.147156 1.299280 1.651972 1.436166 1.356284 1.377198 1.440093 1.564140 1.141623 1.093965 1.150524 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2.423175 2.303758 2.505371 2.679056 2.784632 2.688770 2.806698 2.750499 2.936104 2.964465 2.903443 2.968238 2.913159 2.805801 2.887193 2.905407 2.891859 2.872507 3.012140 2.862304 2.976450 2.692053 2.742625 2.920081 2.597136 2.694093 2.635674 2.625778 2.615033 2.659162 2.872651 2.649262 2.656077 2.584550 2.671197 2.677175 2.872300 2.734352 2.883342 2.716337 2.946231 2.733437 2.744052 2.946568 2.711548 2.807592 2.961290 2.805386 2.960489 3.241339 2.972345 2.967721 3.636588 57.409001 57.406103 57.408600 57.398230 57.405065 57.406096 57.406867 57.403464 57.399094 57.400188 57.405202 57.378898 57.393793 57.383755 57.396434 57.396394 57.396306 57.405868 57.381559 57.380000 57.409024 80.070793 8.651396064179D+02 PT21551.900S 2018-02-21T21:57:46.000+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 48 49 N C 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 H H H -0.109960 0.011741 -0.599887 0.182397 0.101066 -0.767907 0.323775 -0.522368 0.318115 -0.643424 -0.633949 -0.402343 -0.434415 -0.721979 -0.383304 -0.414581 -0.248923 -0.231641 -0.248882 -0.254619 -0.231518 -0.248281 0.219310 0.209153 0.254122 0.223462 0.231120 0.221873 0.220885 0.233390 0.243374 0.196826 0.217314 0.222335 0.223555 0.200012 0.240839 0.247974 0.225608 0.240039 0.223657 0.237723 0.246898 0.230277 0.229227 0.231211 0.231530 0.228678 0.230494 0.00000 -9.90580 -9.90550 -9.90496 -9.90475 -9.90346 -9.90336 -9.90284 -9.90274 -9.90248 -9.90159 -9.90134 -9.90081 -9.89966 -9.89066 -9.88505 -9.87879 -9.87444 -0.82507 -0.78222 -0.77341 -0.73808 -0.70194 -0.67958 -0.67279 -0.67014 -0.66743 -0.64425 -0.62852 -0.60038 -0.57509 -0.55636 -0.54682 -0.54188 -0.53607 -0.52350 -0.48730 -0.48353 -0.45865 -0.43910 -0.42642 -0.41719 -0.40936 -0.40329 -0.39728 -0.39484 -0.38979 -0.38733 -0.38299 -0.37294 -0.37068 -0.36726 -0.35855 -0.35014 -0.34098 -0.33499 -0.32917 -0.32354 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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 H 1S 2S 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 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|48 H 1S|2S|49 H 1S|2S 1.15943 0.83086 0.83238 0.76069 1.21024 0.89522 0.89021 0.39825 0.07756 0.03933 1.17443 0.81406 0.73170 0.56372 0.91312 0.78876 0.86053 0.16047 -0.01938 -0.01258 1.17425 0.81399 0.71738 0.72896 0.92970 0.85086 0.89517 0.22957 0.11155 0.16110 1.17440 0.81382 0.74367 0.47947 0.89258 0.89192 0.78584 -0.15463 -0.06537 0.24990 1.17441 0.81380 0.74430 0.50628 0.89238 0.89577 0.77889 -0.08614 -0.08787 0.25159 1.17423 0.81426 0.72268 0.71605 0.91486 0.92584 0.87293 0.22855 0.24632 0.15386 1.17438 0.81379 0.74958 0.49879 0.90344 0.79168 0.89364 -0.09409 0.16024 -0.19424 1.17426 0.81413 0.71916 0.70642 0.93855 0.85849 0.87309 0.20828 0.13422 0.11182 1.17438 0.81382 0.75149 0.47755 0.90359 0.82112 0.86428 -0.11193 0.06573 -0.08599 1.17430 0.81432 0.73289 0.69437 0.91451 0.85926 0.90036 0.21403 0.15310 0.18102 1.17429 0.81431 0.73363 0.69270 0.90885 0.94274 0.82342 0.20234 0.22406 0.11035 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0.23910 0.51651 0.23796 0.50906 0.30477 0.51371 0.27128 0.51659 0.25458 0.51355 0.27159 0.50805 0.30380 0.51667 0.24683 0.51700 0.25221 0.51142 0.27066 0.51038 0.25507 0.51227 0.27845 0.51754 0.23163 0.51666 0.24852 0.51635 0.25762 0.51634 0.25917 0.51600 0.25626 0.51632 0.25774 0.51638 0.25993 0.51607 0.25657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N C 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 H H H -0.094166 0.025175 -0.612530 0.188382 0.116608 -0.769573 0.302781 -0.538408 0.325965 -0.638147 -0.626687 -0.393762 -0.412285 -0.691124 -0.395798 -0.417614 -0.242260 -0.236507 -0.247583 -0.233553 -0.235150 -0.245417 0.202050 0.213319 0.264552 0.224185 0.222588 0.230233 0.219498 0.246702 0.245531 0.186171 0.215015 0.228832 0.214858 0.188151 0.236501 0.230788 0.217921 0.234555 0.209277 0.250836 0.234827 0.226026 0.224498 0.227743 0.225939 0.223693 0.227362 0.00000 3.32937998e-01 -2.20731401e-02 7.82745566e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8462 -0.0561 0.0199 0.8483 -124.4207 -132.4511 -127.4305 1.0134 0.1534 -0.9408 3.6801 -4.3503 0.6702 1.0134 0.1534 -0.9408 -23.0792 -5.3401 23.6580 8.9066 -15.8564 19.0656 0.8298 -5.0352 2.6379 24.7196 -5127.7056 -3727.4454 -999.0130 -319.8939 -87.2132 -74.3448 -76.3704 -72.4090 -94.0165 -1615.2407 -1056.1894 -780.2763 -69.0206 -51.8842 -57.1063 0 -869.9365886 5.91E-9 2.272E-5 2.736047,-3.2343609,0.498314,0.7534028,0.1140522,-0.6994505 C01 [X(C21H27N1)] 0.332938 -0.0220731 0.0078275 @ -0.000058762 -0.000035448 -0.000045998 0.000054544 -0.000053270 0.000030980 0.000020227 0.000080181 0.000042161 -0.000014103 0.000023380 -0.000020646 -0.000005446 -0.000009290 -0.000049962 -0.000016775 -0.000003700 -0.000018329 0.000001169 0.000021667 0.000011917 -0.000035519 -0.000045516 0.000030514 0.000026141 -0.000017246 0.000028652 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0.000010948 0.000009474 0.000006433 0.000008391 0.000005922 -0.000002714 0.000000243 0.000008314 -0.000014048 -0.000000498 -0.000009416 0.000005891 -0.000009732 -0.000009907 0.000001567 -0.000015677 0.000009173 0.000013861 -0.000002873 0.000010015 -0.000011463 0.000007415 0.000004627 -0.000000761 -0.000014681 0.000009497 -0.000000543 0.000012283 0.000011491 -0.000005323 0.000002475 -0.000006032 0.000007817 -0.000009624 -0.000009101 -0.000003586 0.000007132 -0.000015447 0.000000195 -0.000003625 266.23139999999984 AuxInfo=1/0/N:14,6,10,11,8,22,19,20,21,17,18,15,16,12,13,3,2,9,7,5,4,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:49NCCC3C3CC3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s4;s5;s5;s1;s1;s7;s7;s8;s9;s9;s12;s13;s17s18;s15;s16;s20s21;s2;s3;s3;s6;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000258767 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:14,6,10,11,8,22,19,20,21,17,18,15,16,12,13,3,2,9,7,5,4,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:49NCCC3C3CC3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s4;s5;s5;s1;s1;s7;s7;s8;s9;s9;s12;s13;s17s18;s15;s16;s20s21;s2;s3;s3;s6;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4949.inp" -scrdir="/scratch/" chk=000258767-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 000258767 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 14 12 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 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000260 0.000076 0.117635 0.024705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.139559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1764.1885375079 274 636 274 80 80 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,6,10,11,8,22,19,20,21,17,18,15,16,12,13,3,2,9,7,5,4,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:49NCCC3C3CC3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s4;s5;s5;s1;s1;s7;s7;s8;s9;s9;s12;s13;s17s18;s15;s16;s20s21;s2;s3;s3;s6;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.500861 0.000000 2.505610 1.561066 0.000000 3.897870 2.606142 1.529435 0.000000 4.969608 3.750271 2.554966 1.378432 0.000000 2.514243 1.542850 2.544805 3.098349 3.892643 0.000000 4.456087 3.099867 2.556326 1.503511 2.522067 3.680188 0.000000 6.398205 5.085171 3.978396 2.562288 1.529502 5.127217 3.021615 0.000000 5.185532 4.248058 3.024683 2.530936 1.504923 4.233207 3.923115 2.541606 0.000000 1.481418 2.493002 3.847130 5.091850 6.165428 2.887495 5.477349 7.545917 6.385402 0.000000 1.481441 2.484047 3.007807 4.390090 5.549860 3.845178 4.749556 6.916303 5.869877 2.423639 0.000000 5.354458 3.901238 3.707034 2.552788 3.196922 4.019694 1.422491 3.237390 4.627352 6.124906 5.838028 0.000000 4.633939 3.569707 3.091313 2.543690 3.637100 4.557539 1.423187 4.097646 4.951511 5.675340 4.484349 2.436712 0.000000 7.209566 5.841281 4.985934 3.631487 2.577228 5.471630 4.047393 1.551467 3.168831 8.184032 7.958383 3.783601 5.301752 0.000000 4.990917 4.193496 3.377252 3.263040 2.555840 3.770282 4.673188 3.629047 1.421264 5.975386 5.956949 5.217797 5.802553 3.794412 0.000000 6.152921 5.390679 4.001082 3.596671 2.538589 5.559919 4.910389 3.134617 1.422303 7.449074 6.627792 5.724772 5.729882 3.864235 2.437346 0.000000 6.244463 4.887466 4.878130 3.852099 4.547828 5.087370 2.469758 4.387868 6.010336 6.869898 6.565522 1.412344 2.818474 4.868542 6.629599 7.042979 0.000000 5.642857 4.631042 4.429063 3.845269 4.865305 5.527052 2.469214 5.052479 6.261643 6.478040 5.400334 2.817567 1.411674 6.121387 7.099148 7.043868 2.440794 0.000000 6.378499 5.205120 5.179377 4.364738 5.243523 5.760183 2.861526 5.181460 6.718198 7.037843 6.382899 2.450608 2.451288 5.946209 7.461148 7.625181 1.413787 1.414733 0.000000 5.800088 5.278153 4.506800 4.602382 3.853513 4.825625 6.051118 4.805230 2.467319 6.712433 6.757045 6.630031 7.116379 4.852207 1.412769 2.818117 8.041853 8.447327 8.861510 0.000000 6.821249 6.268578 4.987543 4.842844 3.842027 6.322506 6.234686 4.445645 2.468050 8.048673 7.349311 7.036377 7.054233 4.911926 2.819037 1.412147 8.386193 8.398339 8.998963 2.440927 0.000000 6.671119 6.227590 5.206697 5.259751 4.363231 6.019586 6.725800 5.145564 2.858915 7.723283 7.414524 7.431105 7.668046 5.338753 2.451285 2.450834 8.831953 9.030863 9.556767 1.413685 1.414443 0.000000 2.153326 1.121993 2.186423 2.816720 4.127090 2.168203 2.718381 5.256900 4.937971 2.848040 2.702988 3.398217 2.947084 6.052533 5.059621 6.083207 4.129748 3.772203 4.297565 6.248309 7.099780 7.178529 0.000000 2.699403 2.182969 1.107965 2.136780 3.171736 3.495859 2.825972 4.466822 3.676881 4.136902 2.605089 4.169688 2.838254 5.685698 4.246194 4.359665 5.168303 4.168329 5.175996 5.269832 5.356210 5.758796 2.523201 0.000000 2.726548 2.176269 1.102588 2.183615 2.680086 2.790765 3.503012 4.204741 2.547551 4.056392 3.372867 4.577643 4.129503 5.103658 2.669526 3.426539 5.841095 5.497395 6.234015 3.594025 4.182728 4.260044 3.090868 1.769674 0.000000 2.879298 2.211504 3.516724 4.040477 4.895489 1.103179 4.338668 6.024209 5.306602 2.686068 4.204027 4.452922 5.115007 6.255773 4.776355 6.651542 5.304474 5.877605 5.966279 5.768394 7.395703 7.020837 2.473977 4.357784 3.842978 0.000000 2.712406 2.187469 2.874024 3.587310 4.111919 1.105982 4.484329 5.436892 4.046074 3.068911 4.140526 4.909996 5.400330 5.697235 3.271614 5.302547 6.076279 6.483215 6.782760 4.083956 5.838140 5.331132 3.092672 3.850033 2.675292 1.795268 0.000000 3.457443 2.175877 2.688958 2.646913 3.256016 1.104047 3.154412 4.293180 3.785348 3.954182 4.650913 3.239836 4.285367 4.484965 3.439324 5.187988 4.398252 5.220831 5.274422 4.657868 6.065329 5.852762 2.548401 3.724698 3.019799 1.779312 1.793994 0.000000 7.042904 5.843406 4.554442 3.285345 2.152883 6.007900 3.841216 1.109488 2.716975 8.288781 7.440239 4.228278 4.699936 2.165914 3.978779 2.760537 5.293151 5.672043 5.936136 4.941463 4.027547 4.969478 6.079575 4.881033 4.642589 6.966995 6.215356 5.256214 0.000000 6.558369 5.191211 4.193515 2.684215 2.176859 5.375338 2.555394 1.103124 3.480657 7.676449 6.946826 2.615750 3.473387 2.185968 4.564434 4.080384 3.545818 4.213960 4.252303 5.815279 5.444805 6.191060 5.126454 4.543674 4.672620 6.174507 5.880901 4.531868 1.775233 0.000000 2.136353 2.782790 4.143345 5.269400 6.191672 2.558799 5.772008 7.556914 6.290021 1.101346 3.385917 6.261880 6.211465 7.999726 5.658668 7.430198 7.090598 7.052194 7.460519 6.315964 7.939647 7.446526 3.299385 4.675284 4.199256 2.196896 2.513450 3.638322 8.344249 7.785748 0.000000 2.185557 2.808706 4.287179 5.350708 6.539848 3.220901 5.428038 7.807000 6.983494 1.120841 2.797015 5.929507 5.504106 8.438183 6.676327 8.110594 6.463589 6.082417 6.541406 7.548513 8.839082 8.592395 2.713925 4.520720 4.734799 2.758003 3.706331 4.162632 8.621206 7.790044 1.799956 0.000000 2.115001 3.435018 4.615213 5.978623 7.026695 3.917871 6.421355 8.455808 7.124961 1.104801 2.593748 7.159786 6.498343 9.150481 6.690366 8.075279 7.887907 7.298262 7.958674 7.274975 8.561407 8.199726 3.816112 4.744795 4.698117 3.743177 3.925137 5.003019 9.129879 8.615219 1.778665 1.798769 0.000000 2.141613 2.792332 2.694877 4.049673 5.099919 4.237347 4.545951 6.448245 5.357625 3.386447 1.102182 5.801289 4.218965 7.619224 5.634863 5.929720 6.607510 5.273831 6.390086 6.400879 6.655080 6.876749 3.110674 1.987772 2.973762 4.821586 4.459565 4.891795 6.832399 6.513140 4.230338 3.842507 3.563305 0.000000 2.117699 3.430151 4.002004 5.442176 6.543455 4.626322 5.853605 7.948380 6.719217 2.580068 1.104363 6.927765 5.554345 8.974118 6.697709 7.401384 7.631255 6.413419 7.410148 7.341051 7.981771 7.959755 3.706545 3.597212 4.183063 4.873026 4.767296 5.538069 8.433972 8.022619 3.566627 3.038649 2.258115 1.776045 0.000000 2.179818 2.775000 3.422254 4.564604 5.853331 4.174527 4.557711 7.085226 6.424437 2.809646 1.120855 5.559474 4.053764 8.155398 6.630040 7.236669 6.064736 4.726355 5.707209 7.569032 8.100102 8.257620 2.514413 2.944699 4.063299 4.381760 4.715273 4.877061 7.666953 6.941227 3.842042 2.724463 3.089155 1.800354 1.800142 0.000000 5.623773 4.125042 3.966478 2.758466 3.055403 3.842285 2.176810 3.002218 4.341299 6.318143 6.340050 1.096065 3.430842 3.113020 4.746965 5.533865 2.175438 3.913517 3.441227 6.134434 6.763580 7.025292 3.836013 4.655815 4.651284 4.274102 4.619665 2.864458 4.091690 2.641580 6.264617 6.209850 7.389283 6.337745 7.405429 6.199380 0.000000 4.364548 3.575808 2.895605 2.750809 3.832996 4.815672 2.182126 4.491870 4.939297 5.548664 3.940404 3.433905 1.096388 5.847091 5.839400 5.540499 3.914806 2.171183 3.439741 7.045816 6.795656 7.468698 3.128092 2.268541 3.847691 5.459630 5.529744 4.730979 4.911385 4.023115 6.201991 5.497127 6.234415 3.477711 4.956959 3.585724 4.341795 0.000000 8.244000 6.852304 5.975337 4.552056 3.527942 6.517058 4.756360 2.199405 4.136648 9.223902 8.929871 4.350120 5.901106 1.105538 4.833039 4.606238 5.211997 6.559517 6.267570 5.795954 5.613627 6.146130 6.975438 6.593611 6.140393 7.257468 6.786081 5.503089 2.490467 2.525732 9.060121 9.426258 10.202305 8.559108 9.965546 9.065124 3.736256 6.492598 0.000000 7.349534 6.085989 5.201951 4.049943 2.831819 5.593024 4.777543 2.205766 2.858617 8.315774 8.190703 4.661329 6.061399 1.104705 3.245973 3.446835 5.843725 7.009921 6.924626 4.077297 4.245280 4.521629 6.480345 5.969798 5.084747 6.424482 5.602696 4.677487 2.535197 3.110098 8.037869 8.696589 9.232943 7.833323 9.143324 8.526814 3.930994 6.491531 1.788887 0.000000 6.923609 5.496796 4.924051 3.608147 2.875264 4.938299 3.839666 2.205355 3.620634 7.740958 7.782377 3.274590 5.187766 1.105594 3.972004 4.597214 4.321965 5.904685 5.551952 5.129643 5.632499 5.864218 5.625664 5.731780 5.149439 5.582746 5.262515 3.872376 3.097464 2.549887 7.490690 7.905755 8.761504 7.593952 8.803871 7.914938 2.382817 5.872588 1.788659 1.785660 0.000000 4.572326 3.676661 3.244778 3.162229 2.763104 2.923166 4.422080 3.857653 2.175080 5.367885 5.719584 4.783062 5.637445 3.854360 1.094897 3.430030 6.166077 6.851646 7.083830 2.176105 3.913883 3.441481 4.509507 4.273952 2.729017 3.843082 2.439706 2.539096 4.466452 4.657525 4.935043 5.995634 6.172647 5.594867 6.479480 6.322859 4.219350 5.812580 4.940690 3.443383 3.717598 0.000000 6.617683 5.818159 4.318107 3.750673 2.741333 6.182713 4.859217 3.005093 2.181144 7.990703 6.894183 5.729106 5.500468 3.996718 3.433866 1.096669 6.940160 6.747901 7.390925 3.914732 2.172954 3.440375 6.368269 4.460051 3.946882 7.271228 6.074276 5.771609 2.331407 3.788042 8.092043 8.574938 8.618022 6.096264 7.705895 7.399094 5.683994 5.258464 4.561894 3.796565 4.850597 4.339846 0.000000 7.069534 5.693342 5.792424 4.726161 5.275209 5.659979 3.457165 4.948375 6.697725 7.560805 7.499672 2.174815 3.914474 5.123300 7.220336 7.769365 1.096063 3.436820 2.179942 8.619024 9.085192 9.468264 4.951813 6.180818 6.704908 5.749565 6.639574 4.889647 5.883293 4.131155 7.677618 7.099048 8.609390 7.611160 8.547775 6.993396 2.499290 5.010829 5.335506 6.113916 4.440966 6.679666 7.706996 0.000000 6.110519 5.304500 5.113409 4.717231 5.756563 6.358062 3.457082 5.967970 7.095419 6.926705 5.613030 3.913635 2.174528 7.122063 7.976963 7.768962 3.436298 1.096097 2.180158 9.285299 9.103793 9.796756 4.422272 4.648524 6.168985 6.676000 7.298652 6.169051 6.476826 5.123638 7.623169 6.481633 7.636792 5.457052 6.535686 4.824505 5.009597 2.493187 7.526503 8.002153 6.965686 7.781179 7.393429 4.346367 0.000000 7.280283 6.174866 6.239670 5.460464 6.318404 6.711293 3.957278 6.161603 7.801206 7.832895 7.214147 3.444950 3.445166 6.852636 8.541712 8.689505 2.183081 2.183619 1.095753 9.945484 10.071691 10.645098 5.201174 6.190952 7.306381 6.809097 7.763074 6.245306 6.885664 5.180606 8.280160 7.227596 8.726440 7.272785 8.194913 6.436635 4.347474 4.344336 7.070732 7.868088 6.427981 8.139274 8.416193 2.516640 2.516095 0.000000 6.024042 5.626039 5.124149 5.351146 4.729021 4.955939 6.760264 5.698325 3.454995 6.728991 7.115912 7.245393 7.861451 5.575916 2.174983 3.914143 8.642799 9.166417 9.520020 1.096073 3.436751 2.179740 6.639080 5.955391 4.202719 5.765078 4.060350 4.887572 5.931852 6.686051 6.181025 7.603840 7.242163 6.895467 7.607257 7.968323 6.673592 7.827526 6.525985 4.762291 5.701712 2.500707 5.010780 9.156631 10.024625 10.591283 0.000000 7.690990 7.208273 5.859810 5.715064 4.712834 7.364817 7.050059 5.155619 3.456176 8.961285 8.087248 7.898988 7.758840 5.673619 3.915104 2.175135 9.207783 9.084145 9.746476 3.436547 1.096103 2.180261 8.016162 6.085867 5.076143 8.446446 6.887799 7.123913 4.541567 6.107930 8.907195 9.766341 9.413050 7.304221 8.672985 8.843185 7.681942 7.419666 6.242183 5.023107 6.496660 5.009963 2.495789 9.928272 9.721184 10.801264 4.346373 0.000000 7.454433 7.145001 6.190001 6.335769 5.458950 6.897853 7.810547 6.203914 3.954677 8.437736 8.194425 8.515495 8.732843 6.318525 3.445440 3.444827 9.919130 10.105058 10.647435 2.182809 2.183155 1.095764 8.139803 6.709073 5.190250 7.855946 6.112652 6.798672 5.972588 7.260555 8.115080 9.367267 8.823552 7.663071 8.639509 9.100138 8.086132 8.492992 7.074225 5.431007 6.847699 4.347815 4.345420 10.542899 10.852960 11.736879 2.516073 2.516039 0.000000 C21H27N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:14,6,10,11,8,22,19,20,21,17,18,15,16,12,13,3,2,9,7,5,4,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3/rA:49NCCC3C3CC3CC3CCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s4;s5;s5;s1;s1;s7;s7;s8;s9;s9;s12;s13;s17s18;s15;s16;s20s21;s2;s3;s3;s6;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173259 0.2165462 0.1507393 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= 87279 LenC2= 15554 LenP2D= 48706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.12D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -869.544620582001 -869.691780898669 -0.147160316668 -869.931417480097 -0.239636581428 -869.930690349472 0.000727130625 -869.935747032201 -0.005056682729 -869.936297927344 -0.000550895143 -869.936344020649 -0.000046093305 -869.936349084899 -0.000005064250 -869.936554675808 -0.000205590909 -869.936555105113 -0.000000429305 -869.936555064000 0.000000041113 -869.936555381335 -0.000000317335 -869.936555392534 -0.000000011199 -869.936555393209 -0.000000000675 -869.936555393406 -0.000000000196 -869.936555393341 0.000000000065 -869.936555393 16 8.651398389276e+02 -5.546708895467e+03 2.047443963638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134185. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.59D+02 1.55D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 8.12D+01 2.11D+00. 147 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.66D-01 5.01D-02. 147 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.03D-04 6.62D-04. 71 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.98D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.15D-12 1.13D-07. 1 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.77D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 663 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.353 24.778 214.533 0.672 -1.394 191.424 521.785 56.187 343.874 1.916 -0.324 383.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6187.300S 2018-02-21T22:23:53.000+01:00 -13.98032 -9.91891 -9.91357 -9.91107 -9.90592 -9.90581 -9.90550 -9.90496 -9.90474 -9.90344 -9.90337 -9.90282 -9.90274 -9.90246 -9.90160 -9.90132 -9.90082 -9.89965 -9.89067 -9.88505 -9.87880 -9.87443 -0.82508 -0.78221 -0.77340 -0.73807 -0.70194 -0.67958 -0.67279 -0.67014 -0.66742 -0.64425 -0.62852 -0.60038 -0.57509 -0.55636 -0.54682 -0.54188 -0.53606 -0.52350 -0.48731 -0.48352 -0.45864 -0.43910 -0.42642 -0.41719 -0.40936 -0.40330 -0.39728 -0.39484 -0.38979 -0.38733 -0.38299 -0.37294 -0.37068 -0.36727 -0.35855 -0.35014 -0.34098 -0.33499 -0.32917 -0.32354 -0.32167 -0.32019 -0.31532 -0.31061 -0.30529 -0.30410 -0.29777 -0.29668 -0.28845 -0.28445 -0.27740 -0.27102 -0.23013 -0.22505 -0.22414 -0.22179 -0.18878 -0.15143 -0.05273 -0.03759 -0.03402 -0.02986 0.00254 0.07551 0.08291 0.08665 0.09127 0.09608 0.09776 0.10466 0.11026 0.11524 0.11945 0.12715 0.12795 0.13061 0.13407 0.13890 0.13997 0.14079 0.14785 0.15097 0.15505 0.16051 0.16369 0.16555 0.17040 0.17726 0.18003 0.18162 0.18361 0.19286 0.19526 0.19921 0.20045 0.20851 0.21088 0.21390 0.22064 0.22562 0.23136 0.23564 0.23782 0.24532 0.24794 0.25502 0.25878 0.26785 0.27309 0.27865 0.28572 0.29231 0.29501 0.30390 0.30675 0.31191 0.31340 0.31548 0.33278 0.33441 0.34057 0.34615 0.35062 0.35402 0.35591 0.36239 0.36449 0.36673 0.37005 0.37932 0.38427 0.38506 0.39424 0.40273 0.40549 0.40876 0.40967 0.41669 0.41839 0.42486 0.43012 0.43359 0.43591 0.44156 0.45319 0.45736 0.45903 0.46770 0.47661 0.47908 0.48602 0.48961 0.49715 0.51478 0.52543 0.53440 0.54667 0.56909 0.57178 0.57955 0.58620 0.59599 0.60683 0.61605 0.61898 0.62601 0.63311 0.63462 0.64413 0.66051 0.66306 0.67517 0.68880 0.69609 0.71194 0.72798 0.75469 0.76820 0.78070 0.80985 0.86052 0.87065 0.88553 0.90420 0.90898 0.91974 0.92321 0.92853 0.93971 0.94434 0.96344 0.97440 0.99227 1.00443 1.02032 1.03333 1.04705 1.05058 1.05530 1.07824 1.08460 1.09723 1.10696 1.11401 1.12266 1.12588 1.13461 1.14028 1.14872 1.15686 1.16799 1.17924 1.20318 1.21634 1.22250 1.23702 1.24523 1.26615 1.27596 1.29394 1.31801 1.33693 1.35906 1.38422 1.39935 1.41521 1.47443 1.51203 1.52612 1.60213 22.32104 22.40974 22.51048 22.53062 22.55797 22.56023 22.57925 22.60091 22.60740 22.61228 22.62160 22.64976 22.66708 22.67100 22.68034 22.69374 22.69683 22.72653 22.78491 22.78833 22.81222 31.55852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 N C 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 H H H -0.094166 0.025361 -0.612982 0.188787 0.116474 -0.769546 0.303226 -0.538572 0.326063 -0.638289 -0.626718 -0.393828 -0.412716 -0.691139 -0.395981 -0.417478 -0.242253 -0.236516 -0.247593 -0.233349 -0.235260 -0.245363 0.201971 0.213338 0.264652 0.224196 0.222573 0.230207 0.219548 0.246731 0.245587 0.186192 0.215023 0.228834 0.214878 0.188173 0.236502 0.230831 0.217929 0.234572 0.209295 0.250905 0.234758 0.226015 0.224500 0.227737 0.225848 0.223718 0.227325 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 N C C C C C C C C C C C C C C C C C C C C C -0.094166 0.227332 -0.134992 0.188787 0.116474 -0.092571 0.303226 -0.072294 0.326063 0.008513 0.005167 -0.157326 -0.181885 -0.029343 -0.145076 -0.182720 -0.016238 -0.012016 -0.019856 -0.007501 -0.011541 -0.018038 0.00000 -3.23535397e-01 -8.27412637e-02 -3.08237514e-04 3.04353162e+02 2.47775557e+01 2.14533479e+02 6.72020174e-01 -1.39383968e+00 1.91423633e+02 -20.0954 -9.8057 -5.9387 -3.9308 -0.0005 -0.0002 0.0006 28.1013 32.4077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.4948 27.7700 32.3045 41.9898 47.9150 61.6119 69.5306 75.3559 90.4343 138.5288 155.2229 183.6691 197.8621 201.4299 222.9255 234.4180 242.6184 253.3306 274.0270 275.4380 310.3011 331.7171 376.5005 402.9508 403.5233 405.6918 426.1860 448.3438 471.5011 496.7704 503.6847 529.8519 566.1325 612.2212 616.2466 618.8758 664.7510 693.7423 704.9493 705.5314 755.2574 762.9204 772.0930 787.1445 812.4355 852.8227 853.6577 861.2386 891.6230 915.5307 922.3937 940.6170 969.2826 974.7526 975.8330 988.2022 988.4739 992.2674 992.6286 1009.0882 1025.1751 1028.5898 1033.1419 1056.1754 1063.6227 1070.1851 1077.9818 1080.9756 1085.4151 1102.3506 1110.4441 1127.2189 1134.9038 1171.0487 1171.3114 1188.5717 1189.0295 1213.3000 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