Gaussian 09 GINC-KIMIK2063 CBGUSER 000283857 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.21079999999984 0 1 AuxInfo=1/0/N:10,11,22,23,17,18,16,14,15,20,13,9,21,19,12,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,23.1/rA:47O1NN2N2NNNCC3CCC3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;;s9;s9;s13;s13s14;s13s15;s3s4s7;s16;s1s6s20;s6;s6;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s20;s20;s5;s5;s7;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16910.inp" -scrdir="/scratch/" chk=000283857.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 000283857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 16 17 18 20 20 20 22 22 22 23 23 23 21 8 9 12 8 19 12 19 12 38 39 21 22 23 19 40 41 10 11 14 15 24 25 26 27 28 29 16 17 18 17 30 18 31 20 32 33 34 35 21 36 37 42 43 44 45 46 47 1.2242 1.5521 1.4477 1.4048 1.4658 1.3225 1.3425 1.4263 1.4078 1.017 1.0109 1.3957 1.4799 1.476 1.4047 1.0113 1.0111 1.5363 1.5358 1.4059 1.404 1.0998 1.0963 1.093 1.1002 1.093 1.0959 1.5021 1.4046 1.4033 1.3942 1.0906 1.3958 1.0899 1.5349 1.1119 1.1123 1.09 1.0899 1.5172 1.1092 1.1095 1.1014 1.1104 1.1014 1.1039 1.103 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 12 12 12 38 21 21 22 19 19 40 2 2 2 3 3 10 2 2 14 8 8 8 24 24 25 8 8 8 27 27 28 2 2 4 16 16 17 9 9 17 9 9 18 13 13 13 20 20 32 13 13 14 13 13 15 3 3 4 16 16 16 21 21 36 1 1 6 6 6 6 42 42 43 6 6 6 45 45 46 2 2 2 3 4 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 12 12 19 19 38 39 39 22 23 23 40 41 41 3 10 11 10 11 11 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 4 5 5 17 18 18 17 30 30 18 31 31 20 32 33 32 33 33 14 34 34 15 35 35 4 7 7 21 36 37 36 37 37 6 20 20 42 43 44 43 44 44 45 46 47 46 47 47 118.6079 119.7275 120.4353 121.5902 116.4504 115.5047 118.3307 114.0161 119.6916 123.423 116.8797 116.4331 116.5732 114.9407 112.0851 108.2783 107.313 108.7731 108.5797 111.8465 120.4233 119.0796 120.4957 109.6415 111.6808 112.5231 106.3315 108.0374 108.3748 109.5014 112.3591 111.6848 107.9106 106.5686 108.5836 123.5658 119.0812 117.3514 120.2412 120.2992 119.4594 119.4782 120.0122 120.5087 119.4282 120.1996 120.3721 110.8415 111.2163 111.3562 109.7052 109.6252 103.8774 120.5413 119.8672 119.5913 120.5922 119.8791 119.5282 125.9431 119.944 114.0898 110.2297 109.9003 109.9211 110.4739 110.1953 106.0403 119.5447 123.3814 117.0734 110.902 109.8231 110.9863 107.8316 109.3555 107.8394 111.1019 111.0626 111.1679 107.2793 108.7108 107.3534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 19 19 19 8 8 19 19 12 12 38 38 39 39 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 40 40 41 41 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 2 2 15 15 2 2 14 14 17 17 17 18 18 18 16 16 18 18 16 16 17 17 9 9 30 30 9 9 31 31 13 13 13 32 32 32 33 33 33 16 16 36 36 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 8 8 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 19 19 12 12 19 19 12 12 12 12 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 3 10 11 3 10 11 14 15 14 15 4 5 4 5 2 10 11 4 7 2 5 3 7 2 4 2 4 1 20 1 20 42 43 44 42 43 44 45 46 47 45 46 47 3 4 3 4 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 20 32 33 20 32 33 14 34 14 34 15 35 15 35 13 34 13 34 13 35 13 35 21 36 37 21 36 37 21 36 37 1 6 1 6 1 6 -173.34 -53.3546 67.5393 -5.9474 114.038 -125.068 94.3457 -86.091 -72.9549 106.6084 8.1736 -171.3541 175.3326 -4.1952 4.5666 -115.1297 122.9393 -5.1109 173.0324 -7.8192 171.7161 6.3417 -171.896 -169.0852 11.3578 -28.7755 151.6676 -0.5527 179.7034 -179.6498 0.6063 119.5848 0.4998 -118.6475 -61.26 179.6549 60.5076 -59.2894 -178.6164 61.9198 121.59 2.263 -117.2009 20.1485 -161.498 160.9702 -20.6763 -175.8898 -58.2969 63.8507 -53.852 63.741 -174.1114 66.0711 -176.336 -54.1884 172.3254 -67.7776 54.5258 50.9758 170.8727 -66.8238 -69.0606 50.8363 173.1398 -179.7932 0.5507 0.6498 -179.0064 179.5705 -0.3243 -0.8666 179.2387 -87.9012 34.4295 149.7731 91.9672 -145.7021 -30.3586 179.6328 -0.5339 -0.2367 179.5966 -179.8536 0.4188 0.0158 -179.7118 -0.0942 -179.9278 179.5603 -0.2734 0.5311 -179.7404 -179.5744 0.1541 -178.4692 59.5353 -56.8085 58.3242 -63.6713 179.9849 -55.1407 -177.1362 66.52 1.5815 -178.6853 123.2372 -57.0297 -119.9163 59.8169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 13958 LenP2D= 43282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.43D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00081 0.00227 0.00296 0.00310 0.00333 0.00395 0.00504 0.00671 0.00903 0.01157 0.01254 0.01513 0.01539 0.01588 0.01672 0.01763 0.01848 0.01859 0.01991 0.02067 0.02080 0.02095 0.02106 0.02132 0.02148 0.02239 0.03075 0.03700 0.03909 0.04256 0.04353 0.05403 0.05441 0.05474 0.05556 0.05778 0.05906 0.06270 0.07123 0.07179 0.07292 0.07353 0.07535 0.07986 0.09124 0.09306 0.12680 0.12933 0.15067 0.15676 0.15756 0.15895 0.15971 0.15991 0.15998 0.15999 0.16001 0.16006 0.16011 0.16019 0.16025 0.16038 0.16051 0.16163 0.16196 0.16266 0.16410 0.16534 0.17194 0.18072 0.21986 0.22077 0.22385 0.22831 0.23369 0.24021 0.24278 0.24889 0.24967 0.25202 0.25266 0.25765 0.25931 0.26472 0.27217 0.28973 0.29122 0.29574 0.31020 0.31866 0.32328 0.32367 0.32506 0.32633 0.32667 0.32925 0.33199 0.33333 0.33448 0.33542 0.33637 0.33689 0.33872 0.34111 0.34329 0.34409 0.34543 0.34665 0.34760 0.34817 0.34938 0.35022 0.35623 0.36017 0.38639 0.40149 0.41028 0.41532 0.41659 0.44453 0.44769 0.44891 0.44960 0.45182 0.45571 0.45761 0.45810 0.46744 0.48061 0.50833 0.53925 0.55775 0.59525 0.89579 RFO step: Lambda=-1.02807156D-08. 1 2 0.00114159 0.00000050 0.00000025 0.00000004 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 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 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 2.40598 2.92288 2.72572 2.62491 2.77993 2.50990 2.53244 2.66885 2.60907 1.92096 1.92053 2.63442 2.78448 2.77627 2.61725 1.91895 1.91840 2.93917 2.91123 2.68159 2.68177 2.08599 2.08766 2.08918 2.08316 2.08597 2.08447 2.87302 2.68121 2.68475 2.66941 2.06974 2.66477 2.06975 2.92950 2.08605 2.08703 2.07315 2.07355 2.90933 2.09415 2.09402 2.09257 2.07919 2.09235 2.07591 2.09461 2.09382 2.12275 2.03745 2.11719 2.03854 2.00447 2.03793 2.12981 2.11492 2.07894 2.18700 2.01720 2.08005 2.07359 2.12727 1.93023 1.89352 1.90659 1.91120 1.88730 1.93527 2.11419 2.09296 2.07602 1.90051 1.92309 1.94700 1.88832 1.89549 1.90829 1.87876 1.95871 1.92490 1.90452 1.88494 1.91025 2.16183 2.06279 2.05834 2.11508 2.10839 2.05940 2.09902 2.08218 2.10196 2.10030 2.07224 2.11065 1.94145 1.93831 1.93857 1.89659 1.89298 1.85302 2.11577 2.08160 2.08577 2.11567 2.08197 2.08553 2.22359 2.08792 1.97135 1.94408 1.90892 1.90940 1.92269 1.92097 1.85565 2.11793 2.11445 2.05081 1.93067 1.88844 1.93014 1.90986 1.89499 1.90965 1.94586 1.93194 1.92676 1.88827 1.88678 1.88226 2.66911 -1.51768 0.59389 -0.58658 1.50981 -2.66180 1.38313 -1.76498 -1.63918 1.49590 0.26190 -2.90280 -2.99340 0.12509 0.53196 -1.55381 2.61884 -0.16550 3.00552 0.13925 -2.97930 -0.20663 2.90719 -3.05928 0.06061 0.11692 -3.04638 0.00471 -3.13608 3.13693 -0.00387 2.08513 -0.00671 -2.09798 -1.04797 -3.13981 1.05210 0.04507 -2.05781 2.14257 -3.10561 1.07469 -1.00811 -0.03456 3.13242 3.03595 -0.08026 -3.07151 -1.00304 1.11993 -0.96330 1.10517 -3.05505 1.11790 -3.09681 -0.97384 3.09453 -1.09275 1.04202 0.99282 3.08872 -1.05970 -1.10269 0.99321 3.12798 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0.00010 0.00008 0.00010 0.00012 0.00010 0.00005 0.00007 0.00003 0.00005 -0.00002 0.00003 0.00000 0.00005 0.00099 0.00096 0.00098 0.00090 0.00087 0.00089 -0.00008 -0.00012 0.00000 -0.00004 0.00012 0.00007 0.00003 -0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00004 0.00002 -0.00008 -0.00003 -0.00027 -0.00032 -0.00028 -0.00027 -0.00032 -0.00028 -0.00028 -0.00033 -0.00029 0.00015 0.00020 0.00018 0.00023 0.00016 0.00021 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00010 -0.00001 0.00010 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00009 0.00008 0.00000 -0.00002 0.00004 0.00004 0.00006 -0.00001 -0.00008 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00001 0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00007 0.00006 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00007 -0.00003 -0.00007 -0.00008 0.00002 0.00010 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00020 0.00017 0.00018 0.00049 0.00046 0.00047 -0.00068 -0.00062 -0.00099 -0.00093 -0.00026 -0.00014 0.00003 0.00015 -0.00035 -0.00039 -0.00033 -0.00003 0.00003 -0.00010 -0.00022 0.00028 0.00023 0.00001 0.00013 -0.00058 -0.00046 -0.00007 -0.00007 0.00007 0.00007 -0.00128 -0.00120 -0.00126 -0.00140 -0.00133 -0.00138 -0.00049 -0.00045 -0.00047 -0.00036 -0.00032 -0.00033 -0.00018 -0.00013 0.00015 0.00020 0.00028 0.00025 0.00029 0.00031 0.00028 0.00032 0.00026 0.00023 0.00027 0.00013 0.00013 0.00013 0.00009 0.00009 0.00008 0.00019 0.00019 0.00018 0.00013 0.00017 0.00007 0.00011 -0.00006 -0.00001 0.00000 0.00005 0.00175 0.00170 0.00176 0.00163 0.00158 0.00163 -0.00013 -0.00020 -0.00001 -0.00008 0.00020 0.00011 0.00008 -0.00001 -0.00006 0.00001 -0.00010 -0.00004 -0.00008 0.00002 -0.00013 -0.00003 -0.00055 -0.00057 -0.00052 -0.00056 -0.00058 -0.00053 -0.00056 -0.00058 -0.00053 -0.00015 -0.00015 -0.00014 -0.00014 -0.00014 -0.00014 2.40602 2.92285 2.72571 2.62494 2.77992 2.50989 2.53242 2.66885 2.60905 1.92095 1.92052 2.63440 2.78448 2.77630 2.61723 1.91894 1.91839 2.93919 2.91126 2.68160 2.68177 2.08598 2.08765 2.08918 2.08316 2.08595 2.08447 2.87300 2.68123 2.68473 2.66939 2.06974 2.66478 2.06976 2.92951 2.08605 2.08701 2.07315 2.07354 2.90931 2.09415 2.09402 2.09257 2.07920 2.09233 2.07591 2.09460 2.09382 2.12270 2.03754 2.11718 2.03864 2.00449 2.03794 2.12979 2.11494 2.07896 2.18691 2.01728 2.08005 2.07357 2.12731 1.93027 1.89358 1.90658 1.91112 1.88731 1.93525 2.11422 2.09295 2.07600 1.90044 1.92310 1.94706 1.88832 1.89548 1.90829 1.87878 1.95872 1.92489 1.90451 1.88495 1.91025 2.16186 2.06277 2.05833 2.11502 2.10846 2.05938 2.09902 2.08219 2.10195 2.10032 2.07225 2.11062 1.94138 1.93837 1.93859 1.89656 1.89301 1.85302 2.11578 2.08160 2.08575 2.11567 2.08196 2.08554 2.22358 2.08793 1.97135 1.94411 1.90891 1.90937 1.92269 1.92099 1.85563 2.11792 2.11443 2.05083 1.93073 1.88841 1.93007 1.90978 1.89501 1.90975 1.94583 1.93194 1.92677 1.88826 1.88682 1.88227 2.66932 -1.51752 0.59407 -0.58608 1.51027 -2.66132 1.38245 -1.76560 -1.64017 1.49497 0.26163 -2.90294 -2.99338 0.12524 0.53162 -1.55419 2.61851 -0.16552 3.00554 0.13915 -2.97952 -0.20635 2.90742 -3.05926 0.06074 0.11634 -3.04684 0.00464 -3.13615 3.13699 -0.00380 2.08386 -0.00791 -2.09924 -1.04937 -3.14114 1.05072 0.04458 -2.05827 2.14211 -3.10597 1.07437 -1.00844 -0.03473 3.13229 3.03610 -0.08006 -3.07122 -1.00279 1.12022 -0.96299 1.10545 -3.05472 1.11817 -3.09658 -0.97357 3.09466 -1.09262 1.04214 0.99290 3.08881 -1.05961 -1.10251 0.99340 3.12816 -3.12834 0.02053 0.01965 -3.11467 3.13317 -0.00849 -0.01473 3.12679 -1.65768 0.45708 2.51512 1.45613 -2.71231 -0.65426 3.10571 -0.04730 -0.00885 3.12133 -3.10082 0.04644 0.01385 -3.12208 -0.00789 -3.13804 3.12635 -0.00380 -0.00211 3.13380 3.13955 -0.00772 -3.12303 1.03063 -0.99533 1.02110 -1.10843 -3.13439 -0.98609 -3.11562 1.14161 -0.00278 3.13802 2.11876 -1.02363 -2.12373 1.01706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.004800 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.655092e-08 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 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 16 17 18 20 20 20 22 22 22 23 23 23 21 8 9 12 8 19 12 19 12 38 39 21 22 23 19 40 41 10 11 14 15 24 25 26 27 28 29 16 17 18 17 30 18 31 20 32 33 34 35 21 36 37 42 43 44 45 46 47 1.2732 1.5467 1.4424 1.389 1.4711 1.3282 1.3401 1.4123 1.3807 1.0165 1.0163 1.3941 1.4735 1.4691 1.385 1.0155 1.0152 1.5553 1.5406 1.419 1.4191 1.1039 1.1047 1.1055 1.1024 1.1038 1.1031 1.5203 1.4188 1.4207 1.4126 1.0953 1.4101 1.0953 1.5502 1.1039 1.1044 1.0971 1.0973 1.5396 1.1082 1.1081 1.1073 1.1003 1.1072 1.0985 1.1084 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 8 9 8 12 12 12 38 21 21 22 19 19 40 2 2 2 3 3 10 2 2 14 8 8 8 24 24 25 8 8 8 27 27 28 2 2 4 16 16 17 9 9 17 9 9 18 13 13 13 20 20 32 13 13 14 13 13 15 3 3 4 16 16 16 21 21 36 1 1 6 6 6 6 42 42 43 6 6 6 45 45 46 2 2 2 3 4 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 12 12 19 19 38 39 39 22 23 23 40 41 41 3 10 11 10 11 11 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 4 5 5 17 18 18 17 30 30 18 31 31 20 32 33 32 33 33 14 34 34 15 35 35 4 7 7 21 36 37 36 37 37 6 20 20 42 43 44 43 44 44 45 46 47 46 47 47 121.6247 116.7371 121.3061 116.7995 114.8479 116.7647 122.0292 121.1758 119.1148 125.3061 115.5771 119.1779 118.8082 121.8834 110.5939 108.4907 109.2393 109.5035 108.1344 110.8826 121.1343 119.9177 118.947 108.891 110.1849 111.5546 108.1926 108.6035 109.3372 107.6453 112.2258 110.2885 109.1212 107.9993 109.4492 123.864 118.189 117.9343 121.1852 120.8018 117.9947 120.2649 119.3004 120.4334 120.3384 118.7303 120.9312 111.2369 111.0568 111.072 108.6667 108.46 106.17 121.2245 119.2666 119.5057 121.219 119.288 119.4922 127.4021 119.629 112.9503 111.3875 109.3733 109.4006 110.1618 110.0636 106.3208 121.3484 121.1491 117.5025 110.619 108.1994 110.5891 109.4271 108.5748 109.4149 111.4898 110.6923 110.395 108.19 108.1048 107.8455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 19 19 19 8 8 19 19 12 12 38 38 39 39 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 40 40 41 41 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 2 2 15 15 2 2 14 14 17 17 17 18 18 18 16 16 18 18 16 16 17 17 9 9 30 30 9 9 31 31 13 13 13 32 32 32 33 33 33 16 16 36 36 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 8 8 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 19 19 12 12 19 19 12 12 12 12 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 3 10 11 3 10 11 14 15 14 15 4 5 4 5 2 10 11 4 7 2 5 3 7 2 4 2 4 1 20 1 20 42 43 44 42 43 44 45 46 47 45 46 47 3 4 3 4 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 20 32 33 20 32 33 14 34 14 34 15 35 15 35 13 34 13 34 13 35 13 35 21 36 37 21 36 37 21 36 37 1 6 1 6 1 152.9289 -86.9567 34.0276 -33.6083 86.506 -152.5097 79.2476 -101.1258 -93.9179 85.7088 15.0055 -166.3179 -171.5095 7.1671 30.4793 -89.0265 150.0483 -9.4823 172.2036 7.9783 -170.7014 -11.8389 166.5697 -175.2836 3.4725 6.699 -174.5448 0.2701 -179.684 179.7326 -0.2215 119.4693 -0.3844 -120.2054 -60.0444 -179.8981 60.281 2.5825 -117.904 122.7604 -177.9381 61.5754 -57.7602 -1.9799 179.4745 173.9471 -4.5985 -175.9843 -57.4697 64.1675 -55.1931 63.3214 -175.0414 64.0512 -177.4342 -55.797 177.3035 -62.6101 59.7031 56.8841 176.9706 -60.7163 -63.1797 56.9067 179.2199 -179.2477 1.1664 1.1221 -178.4638 179.5209 -0.4857 -0.8443 179.1491 -95.0781 26.0912 144.0052 83.3367 -155.494 -37.58 177.9517 -2.6986 -0.5063 178.8435 -177.6755 2.6544 0.7887 -178.8814 -0.4483 -179.7965 179.1328 -0.2154 -0.1167 179.5527 179.89 -0.4405 -178.9049 59.0832 -56.9982 58.5366 -63.4752 -179.5566 -56.4669 -178.4787 65.4399 -0.1507 179.8035 121.4038 -58.642 -121.6726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.21079999999984 AuxInfo=1/0/N:10,11,22,23,17,18,16,14,15,20,13,9,21,19,12,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,23.1/rA:47O1NN2N2NNNCC3CCC3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;;s9;s9;s13;s13s14;s13s15;s3s4s7;s16;s1s6s20;s6;s6;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s20;s20;s5;s5;s7;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.481697 0.000000 10.690791 2.503715 0.000000 10.663190 2.421066 2.449034 0.000000 8.947894 2.424440 4.210386 2.349680 0.000000 2.265341 8.858864 10.733851 11.198850 9.848866 0.000000 12.612045 4.161027 2.361464 2.375506 4.711283 12.857093 0.000000 9.258417 1.552146 1.465810 2.931012 3.844708 9.279246 3.721537 0.000000 7.036660 1.447654 3.835263 3.726889 2.823926 7.492840 5.594782 2.580041 0.000000 8.948613 2.503049 2.440978 3.979779 4.647635 8.715980 4.548001 1.536330 2.994577 0.000000 9.161551 2.487304 2.437601 4.018392 4.791240 9.067403 4.666434 1.535814 3.105459 2.544620 0.000000 9.332179 1.404832 2.806481 1.342548 1.407781 9.935328 3.590130 2.558364 2.475816 3.538718 3.607623 0.000000 4.245391 4.247397 6.550745 6.430645 4.898250 4.980006 8.383725 5.170833 2.799808 5.110603 5.300845 5.108565 0.000000 6.471441 2.476562 4.659064 4.440658 3.240284 6.940848 6.290675 3.464504 1.405867 3.298234 4.242675 3.212433 2.430421 0.000000 6.443698 2.458182 4.672458 4.663633 3.661930 6.972298 6.518246 3.374889 1.404011 3.962018 3.251937 3.449269 2.431220 2.439481 0.000000 2.753633 5.749476 8.030072 7.910205 6.252369 3.794340 9.882522 6.629266 4.301904 6.460490 6.665324 6.579775 1.502115 3.804851 3.806203 0.000000 5.115257 3.747293 5.976448 5.776912 4.296327 5.703818 7.678757 4.686894 2.418527 4.404228 5.209040 4.498787 1.404611 1.394189 2.804471 2.520821 0.000000 5.077902 3.735971 5.986919 5.950931 4.623696 5.737873 7.866346 4.620917 2.417660 4.916604 4.443187 4.671809 1.403256 2.803297 1.395759 2.520389 2.425034 0.000000 11.225007 2.761683 1.322475 1.426326 3.639146 11.492115 1.404665 2.434844 4.200751 3.437298 3.490444 2.354301 6.995545 4.968772 5.121698 8.496237 6.343822 6.464636 0.000000 2.417542 6.450339 8.478799 8.759729 7.370855 2.485484 10.518820 7.027914 5.050773 6.622305 6.933435 7.476994 2.500548 4.540730 4.570819 1.534873 3.316030 3.352803 9.138190 0.000000 1.224192 7.934655 9.994922 10.214985 8.703128 1.395728 12.021908 8.543412 6.517078 8.121609 8.407672 8.913537 3.836875 5.962910 5.970643 2.503657 4.658801 4.665212 10.639472 1.517226 0.000000 2.741350 10.293948 12.207625 12.615624 11.173528 1.479932 14.317560 10.751747 8.907845 10.191191 10.521967 11.335005 6.303096 8.329634 8.348560 4.988292 7.044018 7.062683 12.948735 3.860073 2.486875 0.000000 3.631138 8.682845 10.288361 11.060715 9.988117 1.475980 12.498576 8.859295 7.425885 8.153115 8.596160 9.873028 5.275568 6.921206 6.994773 4.423359 5.853810 5.935474 11.172818 2.901734 2.529032 2.518706 0.000000 9.723435 3.466405 2.637553 4.643149 5.637674 9.280866 4.677594 2.169275 4.043435 1.099794 2.836423 4.434294 6.053219 4.367606 4.883875 7.343614 5.399724 5.820918 3.795490 7.343768 8.817442 10.750233 8.567779 0.000000 9.185974 2.743702 2.745150 3.815845 4.424719 9.051221 4.410493 2.192430 3.260515 1.096330 3.504725 3.445520 5.350388 3.212916 4.470709 6.686348 4.390593 5.373459 3.409383 6.938394 8.412860 10.505659 8.549818 1.757720 0.000000 7.966528 2.800433 3.409124 4.737726 4.944586 7.641274 5.581224 2.200327 2.734553 1.093005 2.783971 4.030796 4.322737 2.862087 3.528709 5.577926 3.707997 4.238382 4.389106 5.606048 7.092795 9.116368 7.060225 1.774437 1.775409 0.000000 9.965873 3.451146 2.609392 4.651465 5.750955 9.673271 4.763280 2.167307 4.142610 2.859458 1.100172 4.477075 6.249994 5.176270 4.307640 7.564529 6.135096 5.425205 3.815697 7.679211 9.135097 11.125017 9.061005 2.712389 3.862159 3.209146 0.000000 8.224738 2.812416 3.402299 4.792966 5.117714 8.046266 5.682681 2.197871 2.887611 2.757123 1.093034 4.121470 4.574252 3.941631 2.740835 5.839271 4.663170 3.708312 4.439338 5.984471 7.432634 9.491858 7.564928 3.131841 3.771053 2.547629 1.773339 0.000000 9.485691 2.693344 2.766088 3.887000 4.653177 9.577095 4.648283 2.191692 3.390878 3.502339 1.095893 3.549160 5.606609 4.705734 3.295622 6.969219 5.657342 4.559161 3.521576 7.391177 8.830651 11.001995 9.221306 3.856485 4.352013 3.775585 1.760394 1.777410 0.000000 7.243501 2.701611 4.517792 4.216331 3.230764 7.647141 5.920638 3.548086 2.167874 3.156290 4.642190 3.166172 3.421090 1.090601 3.425823 4.682142 2.162638 3.893851 4.712941 5.346476 6.727558 9.019955 7.564271 4.193008 2.712790 2.943298 5.477349 4.525044 5.184290 0.000000 7.195808 2.675428 4.545430 4.628475 3.954189 7.693119 6.346358 3.393820 2.167597 4.302402 2.897348 3.585619 3.419878 3.426729 1.089869 4.681131 3.894318 2.161997 4.998999 5.387738 6.735572 9.046326 7.678471 5.104020 4.949994 4.026145 3.924697 2.499548 2.624872 4.325004 0.000000 2.687138 6.243548 8.574670 8.247384 6.421607 4.051866 10.287885 7.228024 4.819158 6.984524 7.452532 6.918400 2.168303 4.066320 4.551499 1.111904 2.700762 3.382641 8.934019 2.177855 2.735655 5.081380 4.843932 7.908810 7.047331 6.145641 8.376575 6.700963 7.772919 4.775164 5.494405 0.000000 2.623457 6.241366 8.573744 8.347881 6.608455 4.043871 10.392507 7.188099 4.821605 7.209686 7.071109 7.013691 2.170355 4.563649 4.058322 1.112296 3.399117 2.685888 8.998664 2.177117 2.709113 5.064470 4.863731 8.099015 7.509699 6.365917 7.995673 6.236034 7.225445 5.513313 4.758678 1.751228 0.000000 4.943904 4.625915 6.736529 6.490360 4.963696 5.527938 8.343796 5.508548 3.406280 5.011347 6.151609 5.264485 2.164661 2.152341 3.894416 2.726829 1.089959 3.413571 7.066936 3.377850 4.532477 6.788742 5.732450 5.959042 4.824415 4.305097 7.024318 5.617104 6.669806 2.486105 4.984251 2.512360 3.725242 0.000000 4.875575 4.609076 6.752115 6.764120 5.462512 5.590128 8.648549 5.407423 3.404818 5.796441 4.967354 5.526033 2.163508 3.893178 2.153010 2.726860 3.413802 1.089884 7.258530 3.441756 4.544389 6.823170 5.879315 6.625888 6.351445 5.101093 5.892350 4.161065 4.950736 4.983723 2.483976 3.701456 2.482077 4.315538 0.000000 3.152631 6.313197 8.199991 8.596423 7.335320 2.769928 10.237028 6.776907 4.978415 6.147842 6.841681 7.360208 2.749705 4.261959 4.787321 2.178315 3.093017 3.776494 8.893726 1.109170 2.170138 4.177809 2.806322 6.820929 6.371151 5.110224 7.527246 5.937293 7.439336 4.900267 5.691865 2.539085 3.097379 2.940273 4.122806 0.000000 3.132982 6.272648 8.156011 8.658228 7.473634 2.785012 10.303230 6.690207 4.944465 6.360816 6.373968 7.416639 2.728558 4.712088 4.280379 2.178843 3.700166 3.130597 8.919405 1.109518 2.166861 4.189574 2.849630 6.997200 6.843333 5.330647 7.049488 5.354401 6.816098 5.598802 4.941618 3.098695 2.557921 4.019846 3.038440 1.772393 0.000000 9.771366 3.310021 4.727745 2.486409 1.017000 10.777698 4.739633 4.617693 3.832738 5.488667 5.566278 2.061330 5.821561 4.221798 4.591245 7.121301 5.231633 5.535634 3.903736 8.304703 9.597077 12.074547 10.965499 6.423529 5.201169 5.881437 6.475507 5.992081 5.319376 4.121254 4.775613 7.226037 7.417090 5.832849 6.312972 8.291571 8.434610 0.000000 8.132436 2.643987 4.809751 3.217700 1.010936 9.160579 5.585750 4.183963 2.553457 4.966596 4.904731 2.086769 4.188794 2.984574 3.098999 5.474470 3.791382 3.884871 4.422994 6.686613 7.961465 10.446137 9.404243 6.009504 4.867272 5.058244 5.947912 5.039010 4.722434 3.267724 3.456000 5.656855 5.732227 4.521426 4.661165 6.768715 6.807999 1.700929 0.000000 13.164353 4.751432 2.551431 3.269698 5.607982 13.272134 1.011280 4.013750 6.182995 4.781331 4.750961 4.397223 8.966887 6.936149 7.029570 10.463262 8.311637 8.390076 2.064087 10.995565 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4.284016 4.281392 3.574100 7.651412 5.675123 3.641947 2.169757 4.945978 3.500680 3.315601 3.461661 3.432059 1.095267 4.741569 3.913234 2.185371 4.554555 5.361260 6.760481 9.015036 7.588976 5.748018 5.386143 5.021626 4.532561 3.579031 2.891635 4.332791 0.000000 2.692944 6.322043 8.615825 8.427384 6.665114 4.087543 10.387718 7.275289 4.900157 7.530789 7.015005 7.090910 2.176232 4.104015 4.621856 1.103890 2.705506 3.439675 9.032761 2.171910 2.767631 5.112450 4.907736 8.409164 7.927300 6.738191 7.935979 6.145589 7.105331 4.804448 5.582407 0.000000 2.663278 6.318183 8.551639 8.340272 6.591495 4.070014 10.210223 7.362016 4.900366 7.963991 6.988855 7.034135 2.176815 4.597346 4.131206 1.104406 3.404869 2.748363 8.923518 2.169593 2.748005 5.086784 4.896531 8.852452 8.408473 7.349550 7.964971 6.260110 6.801740 5.540179 4.853798 1.765594 0.000000 5.023663 4.663119 6.872932 6.755089 5.266608 5.762116 8.688860 5.456543 3.445711 5.361373 5.473580 5.480090 2.176826 2.173811 3.915026 2.764346 1.097065 3.430059 7.309591 3.557373 4.708011 6.993333 6.076699 6.243955 5.680833 4.483382 6.333870 4.617949 5.889051 2.507720 5.010194 2.483683 3.712596 0.000000 4.942910 4.646910 6.587490 6.561333 5.232285 5.514537 8.154237 5.633577 3.444635 6.633385 5.180805 5.389593 2.178915 3.915576 2.171635 2.758654 3.430099 1.097276 6.965318 3.365052 4.533520 6.763791 5.752827 7.469000 7.150954 6.319192 6.184516 4.743131 4.707283 5.010645 2.513368 3.769689 2.565046 4.339398 0.000000 3.179240 6.352637 8.188535 8.728144 7.525244 2.802326 10.293846 6.818300 5.029572 7.073742 6.080480 7.488596 2.769905 4.381421 4.744121 2.184257 3.234449 3.714571 8.946608 1.108175 2.185029 4.201326 2.896937 7.703159 7.776812 6.230799 6.778823 5.059821 6.205008 5.067319 5.617231 2.523532 3.085707 3.186024 4.011784 0.000000 3.179500 6.320772 8.089682 8.616865 7.438139 2.798293 10.084363 6.880541 5.003204 7.506311 6.017561 7.408860 2.753746 4.825761 4.238939 2.184561 3.823554 3.059895 8.806422 1.108107 2.183723 4.194944 2.887948 8.157073 8.241404 6.862645 6.780231 5.166589 5.820456 5.750643 4.863721 3.087475 2.534460 4.207097 2.884986 1.773729 0.000000 9.888251 3.280320 4.712408 2.482444 1.016528 10.884444 4.675310 4.544845 3.805162 5.097120 5.746049 2.050267 5.859005 4.449455 4.350626 7.200840 5.439595 5.354393 3.870272 8.382510 9.718904 12.182390 11.090353 6.060989 4.578435 5.458061 6.618247 6.069719 5.761988 4.527593 4.354965 7.479867 7.359297 6.157628 6.023738 8.484824 8.357688 0.000000 8.169375 2.603991 4.800693 3.265663 1.016303 9.175726 5.560473 4.108504 2.465103 4.631451 5.036433 2.104146 4.138868 2.883045 3.035150 5.468863 3.709626 3.823700 4.418597 6.672552 7.995433 10.464332 9.432165 5.709764 4.374304 4.657606 6.040650 5.059308 5.107703 3.169882 3.414990 5.721688 5.702005 4.443405 4.613254 6.770293 6.734196 1.770819 0.000000 13.110023 4.710434 2.551027 3.269852 5.560663 13.149757 1.015466 4.003221 6.103840 4.651372 4.866900 4.371010 8.910087 7.133191 6.691224 10.407534 8.462664 8.093716 2.078624 10.900736 12.429459 14.610775 12.706406 4.559910 4.527823 5.736787 4.775730 5.915835 4.884455 7.033693 6.203829 11.000333 10.811583 9.290416 8.684968 10.698560 10.472946 5.662807 6.445900 0.000000 13.040138 4.607071 3.251411 2.460971 4.644634 13.390860 1.015173 4.458811 5.984520 5.103026 5.619292 3.769160 8.779502 7.005922 6.571246 10.282475 8.331056 7.967759 2.074564 11.011010 12.515335 14.824176 13.137348 5.339402 4.680527 6.122947 5.836441 6.562789 5.594301 6.906182 6.092829 10.803475 10.588045 9.155128 8.559728 10.913164 10.670619 4.461290 5.633001 1.775035 0.000000 3.539396 10.885056 12.598905 13.190357 11.870339 2.132258 14.644636 11.373752 9.541290 11.850705 10.384667 11.959626 6.973905 9.145800 8.781372 5.695318 7.915269 7.498287 13.376146 4.504435 3.203104 1.107340 2.774373 12.400389 12.617086 11.075546 10.978263 9.468261 10.199402 9.937062 9.339731 5.935280 5.635362 7.841498 7.072435 4.925565 4.582296 12.746199 11.068619 14.985965 15.244655 0.000000 2.264538 10.525480 12.483616 12.791513 11.239711 2.096288 14.465533 11.183060 9.113320 11.551512 10.399287 11.498216 6.341821 8.540348 8.460379 4.894155 7.194189 7.103721 13.147619 4.036450 2.501405 1.100263 3.409996 12.209550 12.198846 10.715769 11.101716 9.444013 10.304907 9.277088 9.151695 4.845125 4.815952 6.961608 6.793293 4.510434 4.506698 12.075305 10.353932 14.911611 14.997079 1.802014 0.000000 3.544122 10.913317 12.671839 13.274724 11.937193 2.131797 14.801081 11.343973 9.564766 11.586085 10.428476 12.020311 6.989516 8.925769 9.048565 5.703801 7.653839 7.801149 13.479526 4.509957 3.207081 1.107224 2.775636 12.109998 12.323657 10.698258 10.983214 9.415988 10.433288 9.562219 9.767695 5.667823 5.916238 7.346726 7.617248 4.595091 4.922360 12.842844 11.102356 15.155437 15.427782 1.798127 1.801783 0.000000 3.947849 7.750018 9.186697 10.134386 9.221200 2.132505 11.380832 7.944504 6.558471 8.339908 6.847787 8.996209 4.614071 6.204608 6.053766 4.001544 5.263974 5.092640 10.114655 2.470920 2.680200 3.437324 1.098522 8.769387 9.210601 7.585897 7.332331 5.884498 6.813938 6.915911 6.673398 4.530635 4.542682 5.354316 5.049476 2.225034 2.248285 10.195863 8.569415 11.629509 12.091516 3.783457 4.223068 3.766624 0.000000 4.322503 9.290450 10.664320 11.630279 10.692183 2.130205 12.809114 9.505307 8.096115 10.016701 8.329377 10.505133 6.029234 7.857123 7.398738 5.199342 6.873288 6.352978 11.589354 3.695516 3.253284 2.786462 1.108420 10.421351 10.906017 9.313639 8.776906 7.444498 8.149361 8.632362 7.881381 5.740303 5.439852 6.985541 6.043040 3.808252 3.345435 11.636925 10.032535 13.025465 13.509873 2.612198 3.766238 3.180333 1.787612 0.000000 4.338563 9.381667 10.808108 11.784399 10.822950 2.126169 13.045592 9.528148 8.180678 9.761872 8.440137 10.632191 6.097480 7.657408 7.766862 5.250489 6.625124 6.756935 11.766803 3.742232 3.276022 2.753083 1.108002 10.132865 10.625455 8.921238 8.838044 7.434670 8.493989 8.256594 8.435170 5.503186 5.765536 6.478160 6.715735 3.418120 3.836871 11.798990 10.125166 13.277257 13.774220 3.128533 3.743169 2.576896 1.786309 1.791364 0.000000 0.7215154 0.0863087 0.0816090 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= 260 260 260 260 260 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 13879 LenP2D= 43040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.82D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 261 261 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1025.97232452995 -1025.92112615315 0.051198376799 -1026.32215505140 -0.401028898250 -1026.19035162401 0.131803427393 -1026.44780329560 -0.257451671589 -1026.49695322998 -0.049149934375 -1026.49839382041 -0.001440590439 -1026.49917160844 -0.000777788026 -1026.49920795106 -0.000036342620 -1026.49935964186 -0.000151690798 -1026.49936097709 -0.000001335233 -1026.49935877280 0.000002204294 -1026.49936505636 -0.000006283566 -1026.49936541661 -0.000000360246 -1026.49936542834 -0.000000011733 -1026.49936542856 -0.000000000212 -1026.49936542864 -0.000000000085 -1026.49936542862 0.000000000019 -1026.49936543 18 1.021909936967e+03 -6.150202267866e+03 2.222262822618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24475696e+00 -7.07470815e-01 4.01179859e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018403852 0.066778821 0.005570423 -0.004247197 0.015313397 -0.009432440 -0.006784208 -0.002897100 -0.002531425 -0.003236895 -0.002288288 -0.006394443 -0.004395259 -0.012086188 0.010273202 0.006902139 -0.011090384 -0.000999698 0.010339645 0.004079990 0.009847498 -0.007778375 0.009387481 0.002797985 -0.019215877 -0.001705601 0.001577806 -0.000932608 -0.007611001 -0.003493709 -0.001790323 -0.008477949 0.004326224 -0.004142142 -0.005930368 0.000932232 0.009516513 0.005805174 0.000111639 -0.004271728 -0.000718119 -0.005904871 -0.002209596 -0.001050082 0.005602092 0.006179283 0.012248135 0.000926065 0.002172919 0.000130687 -0.005253391 0.003021606 -0.000246546 0.005690664 0.010482852 0.005620389 -0.000591161 -0.003552309 -0.003931328 -0.000433394 -0.003486350 -0.055767886 -0.004399970 -0.001628187 0.009194003 0.000975460 -0.002171408 0.002433566 0.000391421 -0.001978642 -0.002085188 0.002929109 -0.002600760 0.004418021 -0.003276709 0.007308316 0.000503713 0.002149813 -0.001216750 -0.002790539 -0.002314749 0.007484843 -0.000194990 -0.000520294 -0.003070138 0.005082791 0.001405161 -0.002721276 -0.000391110 -0.001399326 -0.003004811 0.000088801 0.001421423 -0.000821774 -0.004724871 0.001276072 -0.001197150 -0.004790994 -0.002029413 0.002825457 0.001156317 -0.003446099 0.002986950 0.001236411 0.003407015 0.000264304 -0.000294923 0.000763287 0.000125745 0.000080289 -0.000738564 -0.007256375 -0.002345181 -0.003796207 0.012206813 -0.000606368 0.000473868 0.000258737 -0.010601612 -0.001306278 -0.001364866 0.009940339 -0.003177384 0.001049850 -0.002998325 0.002003845 -0.005037805 -0.005394027 -0.000483654 0.001026386 -0.002639253 -0.002570984 -0.001916908 -0.001526388 0.000570707 0.001431239 0.003271928 0.000343687 -0.001957735 -0.001585646 -0.001272537 0.066778821 0.009025352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.51538895428 -1026.51541051707 -0.000021562788 -1026.51541056696 -0.000000049889 -1026.51541058336 -0.000000016404 -1026.51541060206 -0.000000018698 -1026.51541060445 -0.000000002389 -1026.51541060449 -0.000000000045 -1026.51541060450 -0.000000000010 -1026.51541060 8 1.021454347069e+03 -6.131786986456e+03 2.213342207824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.728110 -14.037415 -14.020924 -14.011089 -13.983298 -13.957438 -13.939686 -10.001930 -9.998606 -9.968278 -9.963994 -9.951655 -9.941929 -9.924976 -9.924306 -9.916905 -9.916406 -9.915474 -9.915238 -9.914565 -9.903326 -9.871610 -9.870011 -0.942500 -0.918222 -0.854963 -0.853417 -0.829154 -0.790617 -0.771291 -0.763714 -0.724279 -0.686317 -0.682057 -0.671665 -0.661932 -0.636806 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1.582644 1.679802 22.331973 22.419942 22.443182 22.480847 22.521026 22.536042 22.566162 22.571940 22.575754 22.609226 22.645397 22.657779 22.668032 22.679488 22.710266 22.782290 31.475899 31.491299 31.493145 31.575848 31.594530 31.601438 41.558500 29.117806 22.047113 22.045319 22.045655 22.046274 22.046101 22.046407 15.958792 15.958782 15.958692 15.962411 15.956133 15.957720 15.957409 15.955492 15.954040 15.956212 15.954022 15.954640 15.954624 15.956493 15.955647 15.955060 2.408865 1.796225 2.099868 1.889622 1.889772 1.627264 1.883141 1.971432 1.516772 1.602067 1.632353 1.574416 1.580390 1.612780 1.354341 1.645071 1.682841 1.434404 1.553608 1.514169 1.354448 1.519273 1.440280 1.509877 1.286973 1.464077 1.078050 1.436423 1.189457 1.379377 1.417832 1.107137 1.641368 1.418333 1.200811 1.194156 1.170049 1.312599 1.031619 1.390637 1.258887 1.217267 1.312436 1.276159 1.387152 1.269354 1.327532 1.446502 1.582612 1.355564 1.319812 1.287954 1.286495 1.163114 1.689415 1.510353 1.802373 1.948885 2.332789 1.793416 1.853146 1.792937 1.502703 1.413444 2.078317 1.977792 1.359171 1.848080 1.280487 1.464800 1.519980 1.346982 1.331860 1.440407 1.300496 1.360568 1.534193 1.062963 1.130178 1.095969 1.131142 1.363934 1.233972 1.383200 1.242320 1.266225 1.254993 1.247798 1.190726 1.071681 1.353352 1.205503 1.231829 1.586639 1.490184 1.428663 1.337920 1.643519 1.296512 1.316805 1.432176 1.484461 1.351382 1.517969 1.430491 1.430245 1.461816 1.621003 1.699478 1.470264 1.634812 1.396066 1.464040 1.600501 1.298240 1.364619 1.449505 1.955789 1.513333 1.472430 1.692803 1.692544 1.587375 1.830052 1.923289 1.631551 1.529018 1.877589 1.838413 2.011614 2.054446 1.653772 1.905464 2.131627 2.038216 1.919287 2.086432 2.283451 2.362038 1.889782 2.167011 2.069048 1.856781 2.319842 2.730329 2.015712 1.868387 2.036798 2.138002 2.267941 2.174718 2.413848 3.198787 2.942145 1.963358 2.296194 2.463942 2.130093 2.359262 2.335404 2.051501 2.490136 2.250009 3.196060 2.376039 2.199864 2.213760 2.339360 2.124341 1.962497 2.154250 2.162821 2.214037 2.385536 2.357058 2.319299 2.258730 2.433984 2.600361 2.652819 2.611372 2.894778 2.728766 2.808414 2.651977 2.908602 2.943997 2.817894 2.903361 2.967211 2.884293 2.864387 2.972645 3.078463 3.040661 2.966812 2.770989 2.819212 2.717592 2.929169 2.990826 3.014286 2.893766 2.581024 2.569411 2.655541 2.734872 2.726195 2.665075 2.613483 2.655446 2.652784 2.697176 2.637626 2.662676 2.676145 2.664686 2.647628 2.695940 2.907754 2.763368 2.917359 3.653424 3.667868 3.430325 3.002912 3.137618 3.780100 3.909390 3.453354 4.255280 5.178197 57.406648 57.401733 57.399676 57.399939 57.391249 57.410487 57.413731 57.396202 57.410029 57.401826 57.395029 57.378470 57.397191 57.379972 57.398268 57.383857 80.071082 80.072544 80.073143 80.071527 80.070732 80.071517 105.845461 1.021454347069D+03 PT18655.600S 2018-03-26T23:26:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.257238 -0.310924 -0.092287 -0.164350 -0.595415 -0.147525 -0.580024 0.205381 0.320579 -0.700909 -0.711633 0.186660 0.516767 -0.336332 -0.358077 -0.589221 -0.429670 -0.431371 -0.058625 -0.494219 0.261780 -0.641975 -0.623844 0.244307 0.226830 0.216725 0.243486 0.221086 0.225108 0.258105 0.261872 0.236077 0.239139 0.245072 0.246651 0.239035 0.241550 0.325237 0.317043 0.301949 0.304948 0.226536 0.282755 0.226556 0.232642 0.237247 0.232518 0.00000 -13.95744 -13.93969 -10.00193 -9.99861 -9.96828 -9.96399 -9.95165 -9.94193 -9.92498 -9.92431 -9.91690 -9.91641 -9.91547 -9.91524 -9.91457 -9.90333 -9.87161 -9.87001 -0.94250 -0.91822 -0.85496 -0.85342 -0.82915 -0.79062 -0.77129 -0.76371 -0.72428 -0.68632 -0.68206 -0.67166 -0.66193 -0.63681 -0.61011 -0.59242 -0.56898 -0.56065 -0.54837 -0.53384 -0.50754 -0.49239 -0.48461 -0.47754 -0.45692 -0.45383 -0.44158 -0.43100 -0.42988 -0.42504 -0.41460 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13251 0.85922 0.97024 0.86726 1.27841 1.05897 1.04159 0.42475 0.26764 0.39113 1.15912 0.83105 0.80626 0.75833 0.92858 0.94905 1.21493 0.07543 0.13309 0.45449 1.15968 0.83045 0.86976 0.74561 0.89902 1.05466 0.99258 0.01599 0.24782 0.28305 1.15962 0.83050 0.87050 0.72623 0.97634 1.00848 0.98558 0.12160 0.17100 0.32635 1.15904 0.83134 0.81895 0.73516 1.00855 0.95735 1.19414 0.20368 0.20100 0.52246 1.15919 0.83114 0.82037 0.68508 0.94881 0.95589 1.17094 0.07270 0.06790 0.42138 1.15907 0.83136 0.82037 0.72501 0.98063 0.99995 1.17339 0.23727 0.18729 0.50080 1.17458 0.81389 0.74902 0.48275 0.84199 0.74601 0.88704 0.00526 0.03889 0.06881 1.17436 0.81400 0.75390 0.40932 0.81876 0.82003 0.93446 -0.11320 0.21821 -0.14745 1.17428 0.81423 0.72839 0.67974 0.91850 0.92461 0.85946 0.21578 0.23294 0.13811 1.17425 0.81420 0.72800 0.69068 0.89887 0.90459 0.91087 0.16929 0.21111 0.20870 1.17444 0.81435 0.78357 0.16798 0.89299 0.84291 0.79265 0.07608 0.06384 0.16706 1.17443 0.81395 0.75574 0.41976 0.90604 0.75386 0.91071 -0.14374 0.17617 -0.26971 1.17440 0.81396 0.75183 0.54910 0.91922 0.76600 0.92613 0.05044 0.24341 0.14737 1.17441 0.81397 0.75351 0.54924 0.91878 0.76242 0.92682 0.07340 0.22366 0.16270 1.17424 0.81416 0.72046 0.70264 0.85520 0.87864 0.94761 0.05857 0.12746 0.29380 1.17439 0.81401 0.74995 0.56793 0.91380 0.76944 0.92904 0.10964 0.24705 0.15216 1.17439 0.81401 0.75011 0.56512 0.91514 0.77235 0.92612 0.09725 0.25215 0.13916 1.17444 0.81436 0.78103 0.24413 0.85300 0.88112 0.79537 0.03659 0.26005 0.18339 1.17428 0.81414 0.72538 0.65364 0.85522 0.89459 0.92222 0.11225 0.16908 0.20779 1.17458 0.81416 0.78929 0.24145 0.89707 0.83196 0.73725 0.07096 0.00399 0.16454 1.17424 0.81438 0.73237 0.69933 0.76029 0.98568 0.94432 0.07574 0.22439 0.20420 1.17424 0.81442 0.73273 0.70866 0.95236 0.79613 0.94360 0.19835 0.09381 0.21682 0.50800 0.25812 0.51017 0.25676 0.51266 0.28149 0.50887 0.25223 0.51142 0.28323 0.51038 0.25958 0.51386 0.23493 0.51290 0.23080 0.51107 0.25159 0.50987 0.25190 0.51543 0.24485 0.51538 0.24677 0.50972 0.24797 0.51020 0.24628 0.48732 0.18036 0.48878 0.16998 0.49175 0.19413 0.49089 0.19033 0.51071 0.26831 0.50261 0.21383 0.51076 0.26825 0.51489 0.22574 0.51023 0.25801 0.51033 0.25884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.291721 -0.310340 -0.098624 -0.176200 -0.631662 -0.133404 -0.615143 0.191781 0.317606 -0.686031 -0.710549 0.224127 0.502788 -0.341856 -0.358900 -0.572770 -0.427409 -0.405806 -0.023488 -0.528576 0.274755 -0.614937 -0.631137 0.233876 0.233077 0.205848 0.238907 0.205346 0.230038 0.251210 0.256303 0.237332 0.238232 0.239724 0.237850 0.242313 0.243514 0.332314 0.341238 0.314117 0.318781 0.220978 0.283556 0.220990 0.259374 0.231754 0.230826 0.00000 1.25339177e+00 -6.45553395e-01 1.39145098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1858 -1.6408 0.3537 3.6009 -137.2263 -134.2941 -132.9637 -29.5373 3.5258 0.3454 -2.3982 0.5339 1.8643 -29.5373 3.5258 0.3454 -6.0469 43.6388 -14.9768 -23.2937 -127.1541 72.1478 -0.5660 11.4568 -7.6769 -3.0574 -13026.0603 -1426.4704 -665.6918 -884.4303 -227.2920 -166.1793 47.3142 -58.4186 58.1725 -2671.6208 -2505.2576 -377.4537 -7.0484 11.1927 9.8912 0 -1026.5154106 7.703E-9 8.056E-6 -1.7830328,0.3969601,1.3860727,-21.9602346,2.621377,0.2567737 C01 [X(C16H24N6O1)] 1.2533918 -0.6455534 0.1391451 @ 0.000004568 0.000010221 -0.000005546 -0.000012349 -0.000027373 -0.000011309 0.000007484 -0.000007581 0.000008614 0.000005538 -0.000002766 0.000009031 -0.000004508 0.000001468 -0.000010733 0.000026579 0.000014758 -0.000009543 0.000002019 0.000002690 0.000007276 0.000008743 0.000024520 0.000012048 0.000005818 0.000004868 0.000007298 0.000002462 -0.000003139 0.000001491 0.000006197 -0.000001730 0.000000003 0.000005571 0.000017031 0.000006221 0.000002402 -0.000000457 0.000016911 0.000007805 -0.000006807 -0.000003657 -0.000009737 0.000001617 -0.000008694 -0.000012540 -0.000002056 -0.000010667 -0.000005426 -0.000006663 -0.000005029 0.000005705 0.000004156 -0.000009524 -0.000026086 0.000013648 -0.000006847 0.000019220 0.000002743 -0.000007920 -0.000022104 -0.000024351 0.000003627 0.000006147 -0.000005134 -0.000006392 -0.000015339 -0.000017041 0.000002277 -0.000001700 -0.000000314 0.000008240 0.000000581 -0.000004092 0.000002455 -0.000003983 -0.000004142 0.000000186 0.000001714 0.000001711 0.000005818 -0.000003402 -0.000000032 0.000005979 -0.000000619 0.000000753 0.000003506 -0.000002355 -0.000001594 0.000002031 0.000005162 0.000003022 0.000000169 0.000005561 0.000000958 -0.000002135 0.000000883 0.000000964 -0.000004930 -0.000001382 -0.000003205 -0.000000222 -0.000000904 0.000002944 -0.000004154 -0.000007634 -0.000002241 0.000002204 0.000001880 -0.000001923 0.000000413 0.000004018 -0.000003317 -0.000002838 -0.000004829 -0.000003480 0.000003819 0.000004242 0.000006896 0.000000007 0.000004762 -0.000002481 0.000002061 0.000001871 0.000009664 -0.000003288 0.000000078 0.000002229 -0.000003036 -0.000006300 -0.000003812 0.000002984 -0.000005172 0.000005346 0.000001064 -0.000000647 0.000001083 -0.000002524 0.000000006 0.000002442 0.000003256 292.21079999999984 AuxInfo=1/0/N:10,11,22,23,17,18,16,14,15,20,13,9,21,19,12,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,23.1/rA:47O1NN2N2NNNCC3CCC3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;;s9;s9;s13;s13s14;s13s15;s3s4s7;s16;s1s6s20;s6;s6;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s20;s20;s5;s5;s7;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000283857 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H24N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.21079999999984 0 1 AuxInfo=1/0/N:10,11,22,23,17,18,16,14,15,20,13,9,21,19,12,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,23.1/rA:47O1NN2N2NNNCC3CCC3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;;s9;s9;s13;s13s14;s13s15;s3s4s7;s16;s1s6s20;s6;s6;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s20;s20;s5;s5;s7;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5031.inp" -scrdir="/scratch/" chk=000283857-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 000283857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000051 0.066396 0.025276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.698793e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1870.4750293047 278 648 278 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.21079999999984 AuxInfo=1/0/N:10,11,22,23,17,18,16,14,15,20,13,9,21,19,12,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,23.1/rA:47O1NN2N2NNNCC3CCC3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;;s9;s9;s13;s13s14;s13s15;s3s4s7;s16;s1s6s20;s6;s6;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s20;s20;s5;s5;s7;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.587520 0.000000 10.716677 2.481345 0.000000 10.768711 2.408285 2.457106 0.000000 9.084685 2.376451 4.175236 2.331443 0.000000 2.326206 8.929316 10.701449 11.272050 9.974341 0.000000 12.578904 4.087148 2.345444 2.331994 4.636858 12.781565 0.000000 9.417107 1.546723 1.471073 2.862726 3.761286 9.413341 3.669834 0.000000 7.149143 1.442387 3.791029 3.714085 2.794957 7.579424 5.498201 2.610070 0.000000 9.811207 2.517414 2.472027 3.543963 4.354349 9.800823 4.349856 1.555342 3.363225 0.000000 8.834763 2.517144 2.438877 4.233568 4.879912 8.505520 4.751387 1.540558 2.926248 2.549628 0.000000 9.451538 1.389042 2.796595 1.340109 1.380659 10.028760 3.528441 2.500993 2.468204 3.254762 3.746248 0.000000 4.297920 4.305639 6.551761 6.483284 4.954220 5.038258 8.327745 5.279261 2.863339 5.792727 5.017517 5.170316 0.000000 6.564859 2.492132 4.755316 4.641033 3.465587 7.084991 6.522920 3.396456 1.419037 3.548527 3.692009 3.387976 2.467077 0.000000 6.527784 2.477150 4.522646 4.485386 3.441602 6.968986 6.124051 3.555495 1.419134 4.602875 3.443300 3.309243 2.466509 2.444784 0.000000 2.786018 5.825190 8.037824 7.987586 6.350526 3.838932 9.837154 6.750902 4.383096 7.203403 6.355356 6.668298 1.520336 3.863293 3.859047 0.000000 5.192436 3.781661 6.054219 5.953936 4.500917 5.858307 7.861784 4.678258 2.455530 4.852249 4.665783 4.652077 1.418837 1.412591 2.818028 2.560947 0.000000 5.149076 3.770157 5.873329 5.830772 4.477965 5.723501 7.533425 4.794323 2.454392 5.665708 4.474314 4.592015 1.420709 2.818384 1.410138 2.557721 2.433899 0.000000 11.252396 2.715881 1.328182 1.412296 3.588017 11.475680 1.384988 2.385371 4.140911 3.193699 3.613313 2.319714 6.988454 5.142831 4.868440 8.503375 6.484375 6.267930 0.000000 2.453379 6.512503 8.457949 8.823703 7.467745 2.509160 10.452498 7.153217 5.123808 7.593161 6.444844 7.556021 2.534173 4.651125 4.566107 1.550222 3.435787 3.325713 9.124991 0.000000 1.273191 8.027954 9.995504 10.311838 8.843240 1.394075 11.975256 8.692084 6.622230 9.097323 7.960176 9.027474 3.900443 6.090979 6.012544 2.552273 4.788004 4.692963 10.651055 1.539551 0.000000 2.780584 10.361219 12.169236 12.685789 11.299757 1.473483 14.232146 10.880139 8.990725 11.248659 9.977886 11.425985 6.352270 8.460034 8.350346 5.022707 7.179172 7.055130 12.926006 3.873128 2.472555 0.000000 3.697164 8.770924 10.268295 11.151059 10.132660 1.469141 12.444250 9.021996 7.533336 9.405960 7.940892 9.985209 5.366978 7.131633 6.973744 4.495497 6.082785 5.903939 11.174156 2.958803 2.543460 2.489716 0.000000 10.584639 3.474870 2.671868 4.236735 5.371640 10.377281 4.489922 2.179295 4.346601 1.103856 2.812080 4.186287 6.690967 4.546920 5.489098 8.058545 5.780320 6.544684 3.564958 8.296460 9.787977 11.827147 9.847570 0.000000 10.353517 2.735280 2.756891 3.106867 3.984672 10.543459 4.082206 2.196658 3.729990 1.104741 3.508191 2.996950 6.254329 3.859935 5.053481 7.688711 5.227310 6.156521 3.016435 8.252815 9.743020 11.973223 10.256244 1.788973 0.000000 9.015936 2.811955 3.440426 4.327626 4.618193 8.991959 5.403578 2.214673 3.177138 1.105548 2.787198 3.742365 5.179949 2.950587 4.457754 6.498786 4.116625 5.297986 4.177712 6.838004 8.302107 10.417467 8.626372 1.794260 1.803199 0.000000 9.665188 3.462103 2.625677 4.829144 5.805117 9.136474 4.878631 2.148972 4.000978 2.781786 1.102362 4.575713 6.012556 4.651214 4.533849 7.290258 5.613129 5.518912 3.941364 7.234699 8.716588 10.599472 8.428216 2.591050 3.792383 3.127540 0.000000 7.925085 2.809556 3.418841 4.912217 5.116994 7.539437 5.735146 2.208681 2.700420 2.801251 1.103845 4.178136 4.279443 3.122467 3.222877 5.527406 3.890331 3.973933 4.509997 5.515485 7.018732 9.011259 6.978924 3.171363 3.809277 2.583691 1.797463 0.000000 8.754515 2.756203 2.697888 4.344445 4.937632 8.432446 4.777162 2.183694 3.067804 3.510925 1.103055 3.871287 5.014490 4.111452 3.135713 6.316308 4.959566 4.192041 3.735660 6.400074 7.890473 9.889446 7.882554 3.815627 4.353080 3.805209 1.784213 1.801681 0.000000 7.339976 2.715336 4.722460 4.573135 3.615101 7.835287 6.424550 3.377001 2.175889 3.055979 3.938565 3.459666 3.458450 1.095261 3.435917 4.741916 2.182290 3.913528 5.071309 5.486416 6.879495 9.190822 7.844786 4.052398 3.202129 2.349747 4.753890 3.431855 4.582583 0.000000 7.287773 2.680736 4.284016 4.281393 3.574100 7.651411 5.675124 3.641946 2.169757 4.945979 3.500681 3.315601 3.461660 3.432060 1.095267 4.741569 3.913234 2.185371 4.554556 5.361260 6.760480 9.015035 7.588975 5.748018 5.386143 5.021627 4.532561 3.579031 2.891635 4.332792 0.000000 2.692944 6.322043 8.615824 8.427384 6.665113 4.087543 10.387717 7.275288 4.900157 7.530789 7.015004 7.090909 2.176232 4.104015 4.621856 1.103890 2.705505 3.439675 9.032761 2.171910 2.767631 5.112451 4.907736 8.409164 7.927299 6.738191 7.935979 6.145589 7.105330 4.804449 5.582406 0.000000 2.663278 6.318183 8.551638 8.340272 6.591495 4.070013 10.210223 7.362015 4.900366 7.963991 6.988855 7.034135 2.176815 4.597346 4.131205 1.104406 3.404869 2.748363 8.923518 2.169592 2.748005 5.086784 4.896530 8.852452 8.408473 7.349551 7.964971 6.260110 6.801740 5.540180 4.853797 1.765594 0.000000 5.023662 4.663119 6.872932 6.755090 5.266608 5.762115 8.688860 5.456543 3.445712 5.361373 5.473580 5.480090 2.176826 2.173811 3.915026 2.764346 1.097065 3.430058 7.309591 3.557373 4.708010 6.993332 6.076698 6.243955 5.680833 4.483382 6.333870 4.617949 5.889050 2.507721 5.010194 2.483683 3.712595 0.000000 4.942909 4.646910 6.587490 6.561334 5.232285 5.514536 8.154237 5.633577 3.444634 6.633385 5.180806 5.389593 2.178914 3.915576 2.171635 2.758654 3.430099 1.097276 6.965318 3.365052 4.533520 6.763791 5.752826 7.469000 7.150954 6.319193 6.184516 4.743131 4.707283 5.010645 2.513368 3.769688 2.565045 4.339398 0.000000 3.179240 6.352637 8.188534 8.728144 7.525244 2.802326 10.293845 6.818299 5.029572 7.073742 6.080479 7.488595 2.769905 4.381421 4.744120 2.184258 3.234448 3.714571 8.946608 1.108175 2.185029 4.201326 2.896936 7.703158 7.776811 6.230799 6.778823 5.059821 6.205007 5.067319 5.617231 2.523533 3.085708 3.186024 4.011784 0.000000 3.179499 6.320772 8.089681 8.616865 7.438139 2.798292 10.084363 6.880541 5.003204 7.506311 6.017561 7.408859 2.753745 4.825761 4.238938 2.184560 3.823553 3.059895 8.806422 1.108107 2.183723 4.194944 2.887948 8.157072 8.241403 6.862645 6.780231 5.166589 5.820455 5.750643 4.863720 3.087475 2.534459 4.207096 2.884986 1.773729 0.000000 9.888250 3.280320 4.712407 2.482444 1.016527 10.884443 4.675310 4.544845 3.805161 5.097120 5.746049 2.050268 5.859004 4.449455 4.350627 7.200840 5.439595 5.354393 3.870272 8.382510 9.718903 12.182389 11.090352 6.060989 4.578434 5.458061 6.618246 6.069719 5.761987 4.527593 4.354965 7.479866 7.359297 6.157628 6.023738 8.484824 8.357687 0.000000 8.169375 2.603991 4.800692 3.265663 1.016302 9.175726 5.560473 4.108503 2.465102 4.631451 5.036433 2.104146 4.138868 2.883045 3.035151 5.468863 3.709626 3.823700 4.418598 6.672553 7.995433 10.464332 9.432165 5.709764 4.374303 4.657607 6.040650 5.059307 5.107703 3.169882 3.414990 5.721688 5.702005 4.443405 4.613254 6.770293 6.734196 1.770819 0.000000 13.110024 4.710434 2.551028 3.269852 5.560663 13.149757 1.015466 4.003222 6.103841 4.651372 4.866901 4.371011 8.910086 7.133191 6.691224 10.407534 8.462665 8.093717 2.078624 10.900737 12.429459 14.610775 12.706406 4.559911 4.527823 5.736787 4.775730 5.915835 4.884456 7.033693 6.203829 11.000333 10.811584 9.290417 8.684968 10.698560 10.472946 5.662807 6.445900 0.000000 13.040137 4.607070 3.251411 2.460971 4.644634 13.390859 1.015173 4.458811 5.984520 5.103026 5.619292 3.769160 8.779501 7.005922 6.571246 10.282475 8.331056 7.967759 2.074563 11.011009 12.515334 14.824175 13.137347 5.339403 4.680527 6.122947 5.836440 6.562789 5.594301 6.906182 6.092829 10.803474 10.588045 9.155128 8.559728 10.913163 10.670618 4.461289 5.633000 1.775035 0.000000 3.539396 10.885056 12.598905 13.190357 11.870340 2.132259 14.644637 11.373752 9.541290 11.850706 10.384667 11.959627 6.973906 9.145800 8.781372 5.695318 7.915269 7.498287 13.376147 4.504435 3.203105 1.107340 2.774374 12.400389 12.617086 11.075547 10.978264 9.468262 10.199402 9.937063 9.339731 5.935280 5.635362 7.841497 7.072436 4.925565 4.582297 12.746199 11.068619 14.985966 15.244655 0.000000 2.264538 10.525479 12.483616 12.791512 11.239711 2.096288 14.465533 11.183059 9.113320 11.551511 10.399287 11.498215 6.341821 8.540348 8.460378 4.894154 7.194189 7.103720 13.147619 4.036449 2.501405 1.100262 3.409995 12.209550 12.198845 10.715770 11.101716 9.444013 10.304907 9.277088 9.151694 4.845125 4.815951 6.961607 6.793293 4.510434 4.506697 12.075304 10.353932 14.911611 14.997078 1.802013 0.000000 3.544123 10.913317 12.671838 13.274724 11.937193 2.131797 14.801081 11.343973 9.564767 11.586085 10.428476 12.020311 6.989517 8.925769 9.048565 5.703801 7.653838 7.801149 13.479527 4.509957 3.207081 1.107224 2.775637 12.109997 12.323656 10.698258 10.983215 9.415988 10.433288 9.562219 9.767694 5.667824 5.916238 7.346726 7.617248 4.595091 4.922360 12.842844 11.102356 15.155437 15.427782 1.798127 1.801783 0.000000 3.947849 7.750018 9.186697 10.134386 9.221200 2.132504 11.380832 7.944504 6.558471 8.339907 6.847786 8.996209 4.614071 6.204608 6.053766 4.001544 5.263974 5.092639 10.114655 2.470920 2.680200 3.437324 1.098522 8.769387 9.210600 7.585897 7.332331 5.884498 6.813938 6.915911 6.673397 4.530635 4.542682 5.354315 5.049476 2.225034 2.248285 10.195862 8.569415 11.629509 12.091515 3.783458 4.223068 3.766624 0.000000 4.322504 9.290450 10.664319 11.630279 10.692183 2.130205 12.809113 9.505306 8.096115 10.016701 8.329377 10.505133 6.029234 7.857123 7.398738 5.199342 6.873287 6.352978 11.589354 3.695516 3.253284 2.786463 1.108419 10.421351 10.906017 9.313639 8.776906 7.444498 8.149360 8.632362 7.881381 5.740304 5.439852 6.985540 6.043040 3.808252 3.345436 11.636924 10.032536 13.025465 13.509872 2.612199 3.766238 3.180333 1.787612 0.000000 4.338563 9.381667 10.808108 11.784399 10.822950 2.126169 13.045592 9.528148 8.180678 9.761871 8.440136 10.632190 6.097479 7.657408 7.766861 5.250489 6.625123 6.756935 11.766803 3.742232 3.276022 2.753083 1.108002 10.132865 10.625455 8.921238 8.838044 7.434670 8.493989 8.256594 8.435169 5.503186 5.765536 6.478159 6.715734 3.418119 3.836871 11.798989 10.125166 13.277258 13.774219 3.128534 3.743169 2.576896 1.786309 1.791364 0.000000 C16H24N6O 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 0 292.21079999999984 AuxInfo=1/0/N:10,11,22,23,17,18,16,14,15,20,13,9,21,19,12,8,7,5,4,3,6,2,1/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,23.1/rA:47O1NN2N2NNNCC3CCC3C3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s2;s8;s8;s2s4s5;;s9;s9;s13;s13s14;s13s15;s3s4s7;s16;s1s6s20;s6;s6;s10;s10;s10;s11;s11;s11;s14;s15;s16;s16;s17;s18;s20;s20;s5;s5;s7;s7;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7215154 0.0863087 0.0816090 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 13879 LenP2D= 43040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.82D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 260 260 260 261 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1025.99968055791 -1025.90104554988 0.098635008035 -1026.32441123975 -0.423365689871 -1026.14718823378 0.177223005970 -1026.46404948585 -0.316861252075 -1026.50970296499 -0.045653479134 -1026.51442159451 -0.004718629522 -1026.51535430652 -0.000932712011 -1026.51540998637 -0.000055679851 -1026.51541800010 -0.000008013726 -1026.51534285175 0.000075148346 -1026.51534291077 -0.000000059016 -1026.51534335996 -0.000000449193 -1026.51534344630 -0.000000086344 -1026.51534351782 -0.000000071513 -1026.51534351971 -0.000000001893 -1026.51534351982 -0.000000000110 -1026.51534351994 -0.000000000124 -1026.51534351994 -0.000000000001 -1026.51534352 19 1.021454707274e+03 -6.131787562507e+03 2.213342482408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874922. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.16D+02 1.01D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.47D+02 3.14D+00. 141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.27D-01 4.31D-02. 141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.01D-04 1.32D-03. 84 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.24D-08 1.36D-05. 8 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.99D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 8.19D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 658 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.618 -8.344 195.945 11.358 -1.347 164.377 503.363 -24.896 369.058 27.303 -7.882 315.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4867.700S 2018-03-26T23:47:13.000+02:00 -18.72811 -14.03742 -14.02093 -14.01108 -13.98330 -13.95742 -13.93968 -10.00192 -9.99861 -9.96827 -9.96400 -9.95165 -9.94192 -9.92498 -9.92429 -9.91689 -9.91640 -9.91547 -9.91522 -9.91456 -9.90332 -9.87161 -9.87002 -0.94250 -0.91822 -0.85497 -0.85341 -0.82915 -0.79061 -0.77128 -0.76371 -0.72427 -0.68632 -0.68206 -0.67167 -0.66193 -0.63681 -0.61011 -0.59242 -0.56898 -0.56064 -0.54837 -0.53383 -0.50753 -0.49239 -0.48461 -0.47753 -0.45692 -0.45382 -0.44158 -0.43100 -0.42988 -0.42504 -0.41460 -0.40205 -0.39822 -0.39156 -0.38481 -0.38217 -0.37940 -0.36740 -0.36604 -0.35816 -0.35237 -0.34243 -0.33559 -0.33090 -0.33063 -0.32287 -0.31913 -0.31188 -0.30976 -0.30736 -0.30151 -0.29778 -0.29386 -0.23867 -0.23623 -0.23203 -0.20933 -0.20543 -0.20014 -0.18694 -0.16856 -0.15709 -0.05222 -0.05017 -0.02114 -0.01135 0.06402 0.06727 0.06850 0.07307 0.07620 0.07929 0.08812 0.09402 0.09520 0.10734 0.10839 0.11319 0.11896 0.12190 0.12589 0.12782 0.13154 0.13422 0.14232 0.14674 0.14737 0.15066 0.16264 0.16660 0.16777 0.16995 0.17707 0.18276 0.18560 0.19068 0.19385 0.19754 0.19896 0.20161 0.20663 0.21480 0.21646 0.22154 0.22273 0.22853 0.23573 0.24432 0.25361 0.25845 0.26951 0.27294 0.27382 0.28092 0.28555 0.29076 0.29508 0.30270 0.30905 0.31222 0.31866 0.31952 0.32546 0.33371 0.33757 0.33931 0.35025 0.35273 0.35829 0.36617 0.37720 0.37940 0.38453 0.38582 0.39522 0.39943 0.40623 0.41166 0.41835 0.42375 0.43077 0.43785 0.44492 0.44905 0.45581 0.46312 0.46719 0.47717 0.48827 0.49272 0.49987 0.50853 0.51122 0.51896 0.52716 0.53613 0.54683 0.56023 0.56682 0.57620 0.58462 0.60059 0.61348 0.62081 0.62297 0.64010 0.65147 0.66131 0.67160 0.68652 0.69986 0.71551 0.72250 0.74518 0.75497 0.75845 0.77482 0.77931 0.81231 0.81927 0.82069 0.83763 0.85714 0.87809 0.88531 0.89248 0.90568 0.91351 0.92816 0.93656 0.93976 0.95486 0.96550 0.96743 0.98050 0.98567 0.99883 1.00533 1.00857 1.03231 1.04187 1.04652 1.05648 1.06754 1.07226 1.08571 1.09378 1.10918 1.12437 1.12802 1.13726 1.15421 1.16528 1.17425 1.18330 1.18830 1.21605 1.23741 1.24769 1.29367 1.30498 1.32228 1.35788 1.37516 1.41173 1.41805 1.45305 1.50061 1.52504 1.53302 1.58262 1.67980 22.33198 22.41995 22.44319 22.48086 22.52103 22.53605 22.56616 22.57193 22.57576 22.60923 22.64540 22.65777 22.66803 22.67949 22.71027 22.78230 31.47591 31.49129 31.49315 31.57585 31.59453 31.60144 41.55850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.291657 -0.310541 -0.098480 -0.176292 -0.631735 -0.133364 -0.615150 0.192045 0.317855 -0.686177 -0.710689 0.224244 0.502773 -0.342056 -0.358850 -0.572623 -0.427372 -0.405879 -0.023554 -0.528602 0.274616 -0.615087 -0.631007 0.233886 0.233098 0.205859 0.238938 0.205369 0.230071 0.251223 0.256295 0.237323 0.238207 0.239695 0.237836 0.242328 0.243499 0.332316 0.341232 0.314115 0.318789 0.221000 0.283614 0.221016 0.259336 0.231722 0.230814 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 N N N N C C C C C C C C C C C C C C C C -0.291657 -0.310541 -0.098480 -0.176292 0.041813 -0.133364 0.017754 0.192045 0.317855 -0.013334 -0.036311 0.224244 0.502773 -0.090832 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