Gaussian 09 GINC-KIMIK2027 CBGUSER 000203453 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,14,15,12,13,10,5,4,9,6,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45O1NNCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s2;s2;;s3s9;s1s3s5;s6;s6;s9s12;s9s13;s4;s4;s7;s8;s4;s5;s5;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28973.inp" -scrdir="/scratch/" chk=000203453.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 000203453 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 16 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 11 5 7 8 10 11 39 6 16 17 20 11 21 22 12 13 18 23 24 19 25 26 10 14 15 27 28 14 29 15 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 1.2254 1.4933 1.501 1.5034 1.4812 1.3857 1.0189 1.5173 1.5341 1.534 1.1215 1.5305 1.1139 1.1167 1.4021 1.4046 1.5287 1.1143 1.1114 1.5286 1.1144 1.1112 1.5107 1.3995 1.4037 1.1122 1.1209 1.3981 1.0883 1.3941 1.0887 1.0879 1.0942 1.0959 1.095 1.0956 1.0957 1.0949 1.0961 1.0964 1.0984 1.0952 1.0961 1.0981 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 10 10 11 6 6 6 16 16 17 2 2 2 11 11 21 4 4 12 2 2 2 18 18 23 2 2 2 19 19 25 10 10 14 3 3 3 9 9 27 1 1 3 6 6 14 6 6 15 9 9 12 9 9 13 4 4 4 33 33 34 4 4 4 36 36 37 7 7 7 40 40 41 8 8 8 43 43 44 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 8 11 39 39 16 17 20 17 20 20 11 21 22 21 22 22 12 13 13 18 23 24 23 24 24 19 25 26 25 26 26 14 15 15 9 27 28 27 28 28 3 5 5 14 29 29 15 30 30 12 31 31 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 40 41 42 41 42 42 43 44 45 44 45 45 111.3359 110.3953 111.6973 120.8433 117.5833 120.7632 110.5328 110.485 108.8709 111.3729 107.7305 107.7343 111.8525 114.1237 109.9307 107.9358 106.8621 105.7142 119.7634 121.0588 119.1777 110.1901 107.777 112.7723 109.1072 110.2725 106.5706 109.9296 108.174 112.765 109.0442 110.2782 106.5141 120.8996 119.4529 119.6474 111.0311 108.6422 108.9997 111.6741 109.7153 106.648 121.739 120.5021 117.7572 120.4924 120.1013 119.4063 120.4414 119.8476 119.7109 120.08 120.3358 119.5841 120.1604 119.388 120.4514 111.1345 111.1698 111.8692 107.797 107.2723 107.3867 111.8917 111.2054 111.1316 107.4066 107.2069 107.7833 112.182 111.0465 110.9774 106.9258 107.7115 107.7831 112.1441 111.0441 110.8668 106.9933 107.8153 107.7726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 39 39 39 10 10 39 39 16 16 17 17 20 20 6 6 6 17 17 17 20 20 20 6 6 6 16 16 16 20 20 20 2 2 21 21 22 22 4 4 13 13 4 4 12 12 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 14 14 14 15 15 15 10 10 15 15 10 10 14 14 6 6 29 29 6 6 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 11 21 22 11 21 22 18 23 24 18 23 24 19 25 26 19 25 26 9 27 28 9 27 28 1 5 1 5 12 13 12 13 12 13 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 3 1 3 1 3 14 29 14 29 15 30 15 30 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 3 27 28 3 27 28 12 31 12 31 13 32 13 32 9 31 9 31 9 32 9 32 -155.2237 81.8791 -36.6785 80.1181 -42.7792 -161.3368 72.684 -168.3587 -51.0095 -163.3924 -44.4351 72.914 -161.6592 -42.6903 74.8396 73.8895 -167.1416 -49.6118 -91.8292 144.9886 29.1438 77.9395 -45.2428 -161.0875 -5.7657 173.763 -175.2087 4.3201 118.3146 -61.7388 -117.9504 61.9962 0.1703 -179.8831 -55.4068 -175.4798 64.4718 -178.6283 61.2986 -58.7498 63.4324 -56.6407 -176.6891 -64.4326 175.4537 55.376 58.8163 -61.2974 178.6249 176.7533 56.6396 -63.4381 -155.3211 25.1441 -28.9757 151.4894 84.3258 -95.209 179.9014 -0.0862 -0.0462 179.9661 -179.8069 0.0798 0.14 -179.9733 -67.7003 51.8882 171.7566 174.1576 -66.2539 53.6145 57.4325 177.0209 -63.1106 -67.9355 51.7116 171.4919 173.6308 -66.7221 53.0582 57.0077 176.6548 -63.5649 -105.8745 15.547 133.5749 74.1753 -164.4032 -46.3753 -179.6377 0.2539 0.3124 -179.796 179.7315 -0.4428 -0.2193 179.6064 -0.1804 179.9273 179.8073 -0.085 -0.0073 -179.8312 -179.8942 0.2819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11829 LenP2D= 36711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.41D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00135 0.00234 0.00248 0.00311 0.00327 0.00408 0.00465 0.00526 0.00615 0.00912 0.01290 0.01437 0.01506 0.01909 0.02044 0.02078 0.02089 0.02099 0.02106 0.02132 0.02163 0.03263 0.03813 0.04099 0.04363 0.04670 0.04853 0.04979 0.05005 0.05394 0.05424 0.05457 0.05475 0.05495 0.05516 0.05525 0.05534 0.05645 0.05694 0.05702 0.06136 0.06383 0.09394 0.09491 0.10016 0.10313 0.12427 0.12843 0.13005 0.13512 0.14450 0.15207 0.15778 0.15964 0.15982 0.15993 0.15998 0.16000 0.16002 0.16007 0.16010 0.16015 0.16032 0.16055 0.16096 0.16157 0.16429 0.16687 0.18184 0.18799 0.19688 0.21345 0.21939 0.22077 0.22962 0.23224 0.23463 0.24136 0.24569 0.24987 0.25175 0.26089 0.26762 0.28985 0.29085 0.29655 0.29878 0.30800 0.30909 0.31375 0.31543 0.31643 0.32026 0.32145 0.32253 0.32312 0.32378 0.32482 0.32756 0.33261 0.33483 0.33758 0.33879 0.33980 0.34114 0.34143 0.34176 0.34214 0.34219 0.34244 0.34284 0.34344 0.34507 0.34868 0.34949 0.35014 0.35068 0.35088 0.35907 0.41606 0.41674 0.43691 0.45092 0.45277 0.45817 0.47742 0.48906 0.84586 RFO step: Lambda=-1.73461081D-08. 1 2 3 0.00268096 0.00000276 0.00000000 0.00000130 0.00000005 0.00000005 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 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 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 2.40162 2.80668 2.81844 2.82433 2.77607 2.59842 1.94875 2.89413 2.93321 2.93341 2.09584 2.91947 2.10208 2.08880 2.67581 2.68667 2.90998 2.08731 2.11220 2.90981 2.08999 2.11199 2.88354 2.67234 2.68204 2.09307 2.09238 2.67360 2.07374 2.66210 2.07293 2.07434 2.07235 2.08802 2.09020 2.09016 2.09002 2.09018 2.08774 2.08865 2.08631 2.08947 2.08753 2.08743 2.08915 1.98124 1.94373 1.97931 2.15220 2.13668 1.99391 1.94860 1.94708 1.87548 1.93362 1.87747 1.87782 1.97405 1.97677 1.91396 1.87239 1.86050 1.85909 2.11041 2.11637 2.05640 1.96985 1.87698 1.93875 1.89509 1.91971 1.85909 1.97822 1.86951 1.93531 1.89602 1.91926 1.86070 2.11366 2.10374 2.06569 1.97438 1.91804 1.84328 1.91299 1.93306 1.87888 2.17896 2.12569 1.97800 2.11450 2.08127 2.08741 2.11448 2.08807 2.08062 2.10744 2.08698 2.08877 2.10786 2.07947 2.09583 1.94054 1.93066 1.93794 1.89090 1.88108 1.88060 1.93777 1.93087 1.94045 1.88077 1.88078 1.89109 1.95790 1.92585 1.92423 1.88274 1.87538 1.89578 1.96144 1.92711 1.92095 1.88489 1.87579 1.89151 -2.53745 1.61055 -0.46343 1.48634 -0.64885 -2.72283 1.28579 -2.90764 -0.87965 -2.75614 -0.66639 1.36161 -2.74637 -0.65542 1.36834 1.27639 -2.91584 -0.89208 -2.05207 2.08683 0.06493 1.05741 -1.08687 -3.10878 -0.01082 3.09602 -3.12269 -0.01585 2.05521 -1.08886 -2.05386 1.08526 0.00046 3.13958 -0.98959 -3.09139 1.10467 3.11197 1.01017 -1.07695 1.06396 -1.03783 -3.12496 -1.10392 3.09191 0.98979 1.07856 -1.00880 -3.11091 3.12635 1.03899 -1.06312 -2.88119 0.29396 -0.68876 2.48639 1.29730 -1.81073 3.13935 -0.00290 0.00014 3.14108 -3.13898 -0.00312 0.00021 3.13607 -1.07863 1.02112 3.11524 3.12527 -1.05816 1.03595 1.09723 -3.08620 -0.99209 -1.09906 1.00668 3.09419 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0.00002 0.00001 -0.00013 -0.00011 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00005 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00010 0.00002 -0.00014 0.00006 -0.00008 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00012 0.00009 -0.00007 0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 0.00004 0.00001 0.00003 -0.00009 0.00004 -0.00004 0.00004 0.00004 0.00002 0.00010 -0.00012 0.00002 0.00000 -0.00005 0.00001 0.00001 -0.00006 0.00010 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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-0.00002 -0.00001 0.00003 -0.00010 0.00005 -0.00008 0.00005 0.00000 0.00008 0.00005 -0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00002 0.00005 -0.00005 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00016 -0.00019 -0.00015 0.00005 -0.00005 0.00000 -0.00008 0.00012 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 0.00003 -0.00014 0.00012 -0.00009 0.00012 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00008 0.00005 -0.00004 -0.00007 0.00002 0.00004 0.00001 0.00005 -0.00008 0.00002 0.00010 -0.00011 0.00006 -0.00001 -0.00017 0.00013 -0.00007 0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00002 -0.00006 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00004 -0.00005 0.00005 0.00001 0.00001 0.00005 0.00004 -0.00006 0.00000 -0.00004 0.00001 -0.00116 -0.00132 -0.00139 -0.00065 -0.00081 -0.00088 0.00017 0.00013 0.00018 -0.00037 -0.00041 -0.00036 -0.00111 -0.00109 -0.00114 -0.00060 -0.00058 -0.00063 0.00209 0.00211 0.00198 0.00209 0.00211 0.00198 -0.00011 -0.00016 -0.00011 -0.00017 -0.00069 -0.00060 -0.00067 -0.00058 -0.00066 -0.00056 -0.00016 -0.00017 -0.00016 -0.00026 -0.00026 -0.00026 -0.00022 -0.00022 -0.00022 0.00010 0.00013 0.00013 0.00008 0.00011 0.00011 0.00007 0.00010 0.00010 0.00075 0.00081 0.00085 0.00090 0.00100 0.00106 0.00012 0.00014 0.00003 0.00005 -0.00013 -0.00015 -0.00004 -0.00006 -0.00018 -0.00013 -0.00017 -0.00014 -0.00008 -0.00012 -0.00022 -0.00017 -0.00021 -0.00032 -0.00025 -0.00026 -0.00031 -0.00024 -0.00025 -0.00035 -0.00028 -0.00029 -0.00101 -0.00109 -0.00104 -0.00089 -0.00097 -0.00092 0.00011 0.00009 -0.00001 -0.00002 -0.00011 0.00004 0.00000 0.00015 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00013 0.00004 -0.00011 2.40167 2.80668 2.81852 2.82438 2.77603 2.59839 1.94876 2.89412 2.93324 2.93342 2.09583 2.91946 2.10210 2.08879 2.67578 2.68671 2.91000 2.08728 2.11222 2.90977 2.08998 2.11201 2.88358 2.67229 2.68207 2.09304 2.09237 2.67363 2.07375 2.66208 2.07294 2.07435 2.07234 2.08802 2.09021 2.09017 2.09002 2.09018 2.08774 2.08862 2.08631 2.08948 2.08753 2.08743 2.08916 1.98109 1.94353 1.97916 2.15225 2.13663 1.99391 1.94852 1.94721 1.87547 1.93361 1.87748 1.87778 1.97402 1.97679 1.91382 1.87251 1.86041 1.85921 2.11041 2.11637 2.05640 1.96986 1.87695 1.93870 1.89507 1.91973 1.85917 1.97826 1.86946 1.93524 1.89604 1.91930 1.86071 2.11371 2.10367 2.06572 1.97448 1.91793 1.84334 1.91298 1.93289 1.87901 2.17889 2.12573 1.97803 2.11451 2.08128 2.08740 2.11447 2.08806 2.08064 2.10742 2.08700 2.08876 2.10785 2.07947 2.09584 1.94055 1.93065 1.93789 1.89091 1.88110 1.88063 1.93779 1.93081 1.94044 1.88076 1.88079 1.89113 1.95792 1.92581 1.92418 1.88280 1.87539 1.89580 1.96149 1.92716 1.92088 1.88489 1.87575 1.89151 -2.53861 1.60923 -0.46482 1.48568 -0.64966 -2.72372 1.28596 -2.90751 -0.87946 -2.75651 -0.66680 1.36125 -2.74748 -0.65651 1.36720 1.27579 -2.91641 -0.89270 -2.04998 2.08894 0.06690 1.05950 -1.08476 -3.10680 -0.01093 3.09586 -3.12279 -0.01601 2.05452 -1.08946 -2.05454 1.08467 -0.00020 3.13901 -0.98975 -3.09156 1.10451 3.11171 1.00991 -1.07721 1.06375 -1.03806 -3.12518 -1.10381 3.09204 0.98993 1.07864 -1.00869 -3.11080 3.12643 1.03909 -1.06302 -2.88044 0.29477 -0.68791 2.48729 1.29831 -1.80967 3.13947 -0.00276 0.00018 3.14113 -3.13911 -0.00327 0.00017 3.13602 -1.07881 1.02099 3.11507 3.12513 -1.05825 1.03583 1.09700 -3.08638 -0.99230 -1.09938 1.00643 3.09394 3.10805 -1.06932 1.01819 1.07775 -3.09962 -1.01211 -2.17444 -0.02744 2.04320 0.98215 3.12916 -1.08339 -3.12451 0.01552 0.00240 -3.14076 3.12494 -0.00938 -0.00206 -3.13637 -0.00150 -3.14152 3.14073 0.00071 0.00079 3.13504 -3.13508 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.011328 0.002681 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.670826e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 11 5 7 8 10 11 39 6 16 17 20 11 21 22 12 13 18 23 24 19 25 26 10 14 15 27 28 14 29 15 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 1.2709 1.4852 1.4915 1.4946 1.469 1.375 1.0312 1.5315 1.5522 1.5523 1.1091 1.5449 1.1124 1.1053 1.416 1.4217 1.5399 1.1046 1.1177 1.5398 1.106 1.1176 1.5259 1.4141 1.4193 1.1076 1.1072 1.4148 1.0974 1.4087 1.0969 1.0977 1.0966 1.1049 1.1061 1.1061 1.106 1.1061 1.1048 1.1053 1.104 1.1057 1.1047 1.1046 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 10 10 11 6 6 6 16 16 17 2 2 2 11 11 21 4 4 12 2 2 2 18 18 23 2 2 2 19 19 25 10 10 14 3 3 3 9 9 27 1 1 3 6 6 14 6 6 15 9 9 12 9 9 13 4 4 4 33 33 34 4 4 4 36 36 37 7 7 7 40 40 41 8 8 8 43 43 44 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 8 11 39 39 16 17 20 17 20 20 11 21 22 21 22 22 12 13 13 18 23 24 23 24 24 19 25 26 25 26 26 14 15 15 9 27 28 27 28 28 3 5 5 14 29 29 15 30 30 12 31 31 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 40 41 42 41 42 42 43 44 45 44 45 45 113.517 111.3673 113.4063 123.312 122.4227 114.2424 111.6466 111.5597 107.4573 110.7881 107.5711 107.5912 113.1049 113.2604 109.6618 107.2799 106.5987 106.5181 120.9178 121.2589 117.8232 112.864 107.5428 111.0819 108.5805 109.9915 106.5179 113.3435 107.1148 110.885 108.6338 109.9655 106.6104 121.1036 120.5357 118.3554 113.1236 109.8953 105.6124 109.6062 110.7563 107.6519 124.8453 121.7929 113.3311 121.1518 119.2481 119.6 121.1507 119.6377 119.2108 120.7473 119.5752 119.6775 120.7715 119.1451 120.0822 111.1849 110.6189 111.0355 108.3408 107.7777 107.7503 111.0258 110.6306 111.1798 107.7599 107.7605 108.3517 112.1795 110.3428 110.2503 107.8732 107.4513 108.6205 112.3823 110.4155 110.0622 107.9963 107.4749 108.3754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 39 39 39 10 10 39 39 16 16 17 17 20 20 6 6 6 17 17 17 20 20 20 6 6 6 16 16 16 20 20 20 2 2 21 21 22 22 4 4 13 13 4 4 12 12 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 14 14 14 15 15 15 10 10 15 15 10 10 14 14 6 6 29 29 6 6 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 11 21 22 11 21 22 18 23 24 18 23 24 19 25 26 19 25 26 9 27 28 9 27 28 1 5 1 5 12 13 12 13 12 13 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 3 1 3 1 3 14 29 14 29 15 30 15 30 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 3 27 28 3 27 28 12 31 12 31 13 32 13 32 9 31 9 31 9 32 9 -145.3849 92.2777 -26.5527 85.1608 -37.1766 -156.0069 73.6701 -166.5958 -50.4 -157.9153 -38.1812 78.0146 -157.3556 -37.5527 78.4003 73.1318 -167.0652 -51.1122 -117.5748 119.5666 3.72 60.5853 -62.2733 -178.1199 -0.6199 177.3889 -178.9167 -0.9079 117.7548 -62.3868 -117.6778 62.1806 0.0263 179.8846 -56.6994 -177.1236 63.2929 178.3028 57.8787 -61.7048 60.9607 -59.4635 -179.0469 -63.2499 177.1533 56.7109 61.7969 -57.7999 -178.2423 179.1267 59.5299 -60.9125 -165.0799 16.8428 -39.463 142.4596 74.33 -103.7473 179.8713 -0.1661 0.0082 179.9709 -179.8504 -0.1787 0.0122 179.6838 -61.8009 58.5061 178.4899 179.0647 -60.6283 59.3556 62.8665 -176.8265 -56.8427 -62.9718 57.6786 177.2843 178.0959 -61.2537 58.352 61.7706 -177.5789 -57.9733 -124.5285 -1.5097 117.1259 56.3243 179.3432 -62.0212 -179.0271 0.8838 0.1382 -179.9509 179.0522 -0.5392 -0.1179 -179.7094 -0.0853 -179.9961 179.9522 0.0414 0.0439 179.6315 -179.6291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 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0.08298 1.17435 0.81424 0.73360 0.61486 0.88484 0.93678 0.80117 0.13349 0.18055 0.02996 1.17436 0.81423 0.73351 0.62058 0.87393 0.90026 0.84707 0.11402 0.11650 0.12832 1.17437 0.81397 0.75731 0.36110 0.86077 0.92598 0.81498 -0.05187 -0.24351 0.08533 1.17427 0.81420 0.72426 0.72965 0.81360 0.94698 0.88997 0.07320 0.25996 0.15348 1.17451 0.81407 0.79408 0.23566 0.84287 0.84941 0.81063 0.09442 0.07228 0.11831 1.17436 0.81400 0.75093 0.54517 0.87765 0.93273 0.82070 0.17037 0.17588 0.22075 1.17433 0.81396 0.74980 0.53880 0.88311 0.93472 0.81982 0.14973 0.14890 0.20445 1.17436 0.81400 0.75130 0.53708 0.88011 0.93165 0.81873 0.17081 0.14668 0.21280 1.17435 0.81394 0.75066 0.57273 0.87412 0.94446 0.81215 0.09232 0.17601 0.18356 1.17424 0.81430 0.72794 0.68060 0.92656 0.91005 0.88136 0.23375 0.20533 0.15409 1.17424 0.81430 0.72784 0.68077 0.88795 0.91592 0.91432 0.16474 0.21672 0.21011 1.17422 0.81433 0.72764 0.67229 0.90186 0.92642 0.89350 0.18064 0.23053 0.16864 1.17422 0.81433 0.72803 0.66762 0.92001 0.87757 0.92344 0.21212 0.14436 0.22835 0.51364 0.28282 0.50761 0.26291 0.50711 0.26663 0.51412 0.28422 0.51498 0.29253 0.51273 0.26094 0.51452 0.29040 0.51254 0.26906 0.50060 0.24958 0.52101 0.24128 0.52070 0.24330 0.52123 0.24590 0.51311 0.20941 0.51453 0.25631 0.51553 0.26894 0.51556 0.26963 0.51542 0.27008 0.51556 0.26959 0.51431 0.25503 0.48815 0.19716 0.51639 0.26970 0.51080 0.26108 0.51343 0.26856 0.51639 0.27180 0.51128 0.26426 0.51334 0.26785 1.7918 2.1929 -2.2106 3.5925 -100.7669 -118.8648 -119.8435 -1.6617 1.7405 8.1479 12.3915 -5.7064 -6.6851 -1.6617 1.7405 8.1479 36.0955 155.5303 -41.7086 -7.8037 27.0149 -31.4082 7.0572 59.2617 -32.4964 10.3667 -8470.2510 -1123.2804 -1522.2327 396.3554 -338.3805 479.7457 88.5676 -447.3582 55.2711 -1605.5882 -1689.7663 -481.5905 -4.1753 -157.1452 168.8125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,7,8,14,15,12,13,10,5,4,9,6,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45O1NNCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s2;s2;;s3s9;s1s3s5;s6;s6;s9s12;s9s13;s4;s4;s7;s8;s4;s5;s5;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702677 0.000000 2.345793 2.701845 0.000000 7.970831 8.484035 6.652213 0.000000 2.463891 1.485232 2.441331 8.450257 0.000000 6.525147 7.143746 5.159772 1.531509 7.071471 0.000000 4.896340 1.491456 3.971193 8.907370 2.489606 7.716420 0.000000 4.289465 1.494570 3.359431 9.511789 2.461137 8.116955 2.495833 0.000000 3.996423 4.948591 2.499414 4.401794 4.754480 2.870292 5.931231 5.700862 0.000000 2.913834 4.147983 1.469035 5.927563 3.847550 4.396085 5.394280 4.647719 1.525902 0.000000 1.270883 2.528543 1.375025 7.590408 1.544917 6.131488 3.782327 3.251365 3.571337 2.503493 0.000000 6.441427 6.940042 4.816966 2.564953 7.007118 1.415978 7.678650 7.689008 2.459116 3.862932 5.979433 0.000000 5.466175 6.336486 4.410557 2.574203 6.059452 1.421722 6.890455 7.444067 2.458589 3.856470 5.153340 2.430128 0.000000 5.329132 5.923946 3.629553 3.871293 5.967574 2.465638 6.853167 6.532578 1.414141 2.560781 4.850540 1.414811 2.811838 0.000000 4.102176 5.208524 3.076128 3.872729 4.824223 2.465334 5.960147 6.247938 1.419275 2.558001 3.791103 2.811731 1.408724 2.433227 0.000000 8.490111 8.499759 7.096998 1.552186 8.581240 2.551195 8.661199 9.638194 5.182222 6.665024 7.974368 3.634214 3.163704 4.821856 4.472730 0.000000 8.416660 9.462918 7.472499 1.552294 9.216207 2.549971 9.935979 10.535657 5.176810 6.650672 8.253713 3.632501 3.160275 4.818490 4.467831 2.555228 0.000000 5.245308 2.525953 4.194479 7.920296 3.158588 6.886988 1.539893 3.834364 5.612827 5.468130 4.169853 7.079024 6.033657 6.502082 5.346917 7.488786 8.935092 0.000000 5.505055 2.535452 4.038505 9.559968 3.810735 8.229178 3.166063 1.539804 6.003415 5.109142 4.383497 7.634219 7.797737 6.532258 6.728126 9.650972 10.739947 4.335211 0.000000 8.650729 9.039702 7.170672 1.109070 9.118240 2.143518 9.505025 9.955795 4.849498 6.348234 8.225827 2.596503 3.455169 4.009859 4.608847 2.163033 2.163394 8.587181 9.855425 0.000000 2.645744 2.179030 3.271854 9.484992 1.112372 8.085361 3.061755 2.609827 5.656503 4.583233 2.155245 7.989247 7.047635 6.884473 5.769861 9.658254 10.189339 3.984929 4.130339 10.156648 0.000000 2.841292 2.128958 3.022765 8.249323 1.105347 6.969418 2.533895 3.381708 4.979168 4.348213 2.141077 7.124981 5.833076 6.250186 4.728114 8.246486 8.944902 2.742147 4.648324 9.015107 1.777170 0.000000 5.772730 2.106559 4.581462 9.343958 3.405344 8.187998 1.104554 2.562557 6.465544 5.941600 4.599606 8.033821 7.513724 7.218765 6.638675 9.052553 10.485982 2.162232 2.704379 9.845636 3.899690 3.610594 0.000000 5.144081 2.161721 4.696251 9.806102 2.704180 8.619091 1.117729 2.925934 6.786551 6.157481 4.201889 8.650888 7.688325 7.806300 6.727147 9.537998 10.752367 2.190312 3.833457 10.462135 2.916252 2.601599 1.780838 0.000000 3.693995 2.104709 2.997244 9.478051 2.507472 8.014886 3.410421 1.105972 5.380379 4.122947 2.833536 7.503003 7.347014 6.237844 6.055415 9.778142 10.417469 4.620812 2.163894 9.903830 2.502963 3.588373 3.629764 3.793702 0.000000 4.837752 2.161887 4.324155 10.528023 2.889223 9.145477 2.710500 1.117618 6.736342 5.647932 3.948422 8.773722 8.400660 7.624266 7.197117 10.597294 11.523392 4.219351 2.189815 11.009948 2.658048 3.697867 2.722284 2.718955 1.782955 0.000000 3.662043 4.526063 2.119499 6.388132 4.458360 4.883808 5.840861 4.704103 2.165504 1.107606 3.217457 4.046141 4.623848 2.633587 3.462831 7.203175 7.194918 6.081407 4.915551 6.634431 5.104556 5.130404 6.222872 6.650947 4.087636 5.738180 0.000000 2.408838 4.683767 2.063869 6.393507 4.048797 4.890221 5.978579 5.156037 2.179879 1.107238 2.524564 4.486222 4.211568 3.270723 2.888807 7.232772 6.884382 6.100867 5.832758 6.877847 4.603495 4.512340 6.637667 6.599636 4.486886 6.047730 1.787883 0.000000 7.440197 7.784802 5.727639 2.762143 7.963371 2.174314 8.505874 8.435735 3.447945 4.736620 6.952434 1.097376 3.427467 2.177084 3.909080 3.860680 3.860895 7.923420 8.219187 2.326955 8.942538 8.130636 8.761435 9.519535 8.255326 9.539340 4.723192 5.382049 0.000000 5.879518 6.803444 5.107502 2.781730 6.424908 2.183351 7.200912 8.032966 3.445106 4.724183 5.646228 3.428726 1.096945 3.908685 2.167042 3.038968 3.031675 6.190632 8.488911 3.837016 7.392557 6.016214 7.895690 7.908239 7.999124 8.918552 5.587760 4.965590 4.340552 0.000000 5.676100 6.124379 3.883751 4.742370 6.291364 3.453950 7.152352 6.488654 2.176476 2.766706 5.170220 2.178185 3.909501 1.097696 3.431181 5.714530 5.711275 6.995619 6.322547 4.681720 7.136598 6.740260 7.402726 8.127902 6.118204 7.595677 2.374061 3.507649 2.500340 5.006369 0.000000 3.391807 4.823445 2.900788 4.749328 4.186395 3.456419 5.543920 5.962649 2.175545 2.751844 3.216031 3.908357 2.176194 3.426446 1.096640 5.190633 5.182279 4.953943 6.674809 5.583205 5.070353 3.949345 6.360310 6.170285 5.775166 6.806999 3.818906 2.834942 5.005708 2.493756 4.337047 0.000000 8.458611 8.022236 6.831461 2.206746 8.286447 2.794604 8.113288 9.107018 5.097985 6.515440 7.793321 3.572486 3.457348 4.661956 4.570162 1.104931 3.524003 6.960234 8.982425 2.519724 9.388644 8.008838 8.391404 9.043955 9.326286 10.069357 6.969778 7.226235 3.732479 3.540665 5.458051 5.324886 0.000000 9.570075 9.571321 8.202162 2.200428 9.666730 3.510683 9.675433 10.713865 6.245997 7.742814 9.074599 4.527432 4.193921 5.802212 5.540525 1.106085 2.791651 8.454957 10.687419 2.501971 10.743987 9.301759 10.039686 10.543214 10.872550 11.667555 8.253865 8.290863 4.569910 3.967614 6.645168 6.241596 1.792606 0.000000 8.073010 8.158370 6.884149 2.205711 8.128024 2.844668 8.239534 9.403042 5.179018 6.596645 7.602795 4.119539 2.928738 5.120560 4.216324 1.106067 2.828815 6.985749 9.564957 3.095677 9.184735 7.671716 8.726116 9.032423 9.574055 10.301182 7.279431 7.089420 4.583813 2.462039 6.112246 4.730481 1.786210 1.786831 0.000000 7.991459 9.192653 7.283825 2.205625 8.819296 2.842617 9.617206 10.353456 5.172087 6.580221 7.905075 4.116936 2.923847 5.116034 4.209715 2.829412 1.105989 8.570565 10.701524 3.095806 9.761280 8.444304 10.257195 10.351468 10.249121 11.285459 7.269565 6.718161 4.583141 2.451952 6.107845 4.719810 3.849601 3.165498 2.653614 0.000000 9.504327 10.440934 8.531057 2.200666 10.237663 3.509917 10.837903 11.532633 6.241582 7.730482 9.322316 4.526521 4.191045 5.799783 5.536356 2.791232 1.106076 9.766161 11.686053 2.502991 11.226390 9.929475 11.356460 11.659397 11.454377 12.519593 8.246878 7.986899 4.570836 3.961370 6.642888 6.234238 3.805152 2.570703 3.163636 1.786871 0.000000 8.332666 9.697426 7.487446 2.206667 9.384067 2.792970 10.319702 10.677158 5.089160 6.490914 8.277906 3.569640 3.452620 4.656342 4.562684 3.523795 1.104785 9.444251 10.898470 2.519664 10.307325 9.205862 10.883914 11.138480 10.446856 11.685062 6.955702 6.617703 3.732696 3.530637 5.452464 5.311767 4.382056 3.804946 3.849270 1.785834 1.792604 0.000000 3.210403 2.136700 1.031236 6.707484 2.457370 5.277254 3.285624 2.859165 2.897892 2.201363 2.029428 4.905019 4.639196 3.805627 3.461968 6.980881 7.697680 3.516477 3.298931 7.178154 3.403931 3.031544 3.748781 4.167201 2.800366 3.900116 2.598732 3.022011 5.745515 5.335839 4.011352 3.405733 6.565376 8.077609 6.802976 7.562306 8.708225 7.820371 0.000000 4.713997 2.835734 4.035145 7.612517 2.916422 6.580945 2.208600 4.290906 5.349465 5.255874 3.809293 6.931627 5.554401 6.389406 4.862169 7.222567 8.471687 1.105265 5.051344 8.386609 3.754748 2.170271 3.101362 2.577289 4.895521 4.673724 6.032308 5.737263 7.864567 5.581789 7.006449 4.296026 6.847115 8.196643 6.599487 7.993670 9.321992 8.973061 3.598268 0.000000 5.408790 2.782050 3.924927 7.081983 3.577381 6.076581 2.184530 4.021163 4.986300 5.032124 4.259071 6.204134 5.384820 5.705974 4.804187 6.648829 8.205585 1.104028 4.224196 7.673654 4.549329 3.328630 2.506622 3.108536 4.744895 4.636011 5.577963 5.809475 6.984033 5.643469 6.188490 4.627511 6.037936 7.617368 6.258420 7.947915 9.015826 8.724922 3.126865 1.785918 0.000000 6.278081 3.474976 5.298996 8.539646 4.134062 7.639007 2.184606 4.642473 6.619427 6.556282 5.241810 7.912017 6.816765 7.446428 6.271552 7.930204 9.567266 1.105702 5.024787 9.210579 4.838509 3.629143 2.497736 2.509836 5.530925 4.859354 7.159738 7.195420 8.715300 6.868992 7.957740 5.883315 7.360407 8.820883 7.387824 9.182256 10.325615 10.164244 4.597067 1.782467 1.794715 0.000000 6.267120 2.858065 4.752926 9.812910 4.290166 8.575909 2.935980 2.210591 6.604791 5.887239 5.085753 8.066924 8.158248 7.094260 7.202777 9.733850 11.057582 4.035410 1.104673 10.113665 4.661029 4.943229 2.134012 3.597678 3.104065 2.572355 5.776359 6.672430 8.627040 8.779890 6.955132 7.148801 8.990634 10.731648 9.628249 11.011825 11.952399 11.315586 3.888318 4.924977 3.944169 4.515299 0.000000 5.387368 2.787946 3.559316 8.674813 4.001557 7.353133 3.575383 2.185822 5.200003 4.422941 4.236805 6.664675 7.053113 5.576539 6.040983 8.835443 9.890583 4.439193 1.104621 8.901296 4.529539 4.820979 3.213387 4.441853 2.513570 3.109531 4.128811 5.268306 7.191194 7.825071 5.308595 6.144602 8.156825 9.863691 8.840143 9.931934 10.824755 10.021405 2.765107 5.111205 4.067733 5.221667 1.787314 0.000000 6.102276 3.480603 4.798298 10.439208 4.603084 9.085437 4.146736 2.181997 6.759256 5.745297 5.095977 8.381060 8.709616 7.216370 7.601323 10.606941 11.615741 5.403979 1.105531 10.675144 4.724902 5.526609 3.639216 4.663333 2.489685 2.513540 5.390597 6.398453 8.903967 9.449987 6.869138 7.568756 9.932795 11.640681 10.568993 11.617049 12.572372 11.709783 4.181190 6.107404 5.326833 6.053560 1.782120 1.792296 0.000000 0.6011087 0.1492240 0.1407713 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= 229 229 230 230 231 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11901 LenP2D= 36896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.52D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 234 234 234 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.485045285995 -808.536886124105 -0.051840838111 -808.784978410544 -0.248092286439 -807.717798658272 1.067179752273 -808.820505804168 -1.102707145897 -808.932352082680 -0.111846278512 -808.934021743787 -0.001669661107 -808.934327044006 -0.000305300219 -808.934412374273 -0.000085330267 -808.934415593920 -0.000003219647 -808.934282469229 0.000133124691 -808.934282931357 -0.000000462127 -808.934282862280 0.000000069077 -808.934283193953 -0.000000331674 -808.934283211511 -0.000000017557 -808.934283212179 -0.000000000668 -808.934283212271 -0.000000000092 -808.934283212259 0.000000000012 -808.934283212 18 8.053047185490e+02 -4.723185635907e+03 1.688099023911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04947822e-01 8.62750673e-01 -8.69709854e-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 8 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 1 1 -0.032855162 -0.047458753 0.035556378 0.006749263 -0.014430670 0.000224783 -0.001207988 0.000052156 0.003594574 -0.001691063 0.007210089 -0.001723013 0.000398014 0.007563147 -0.008699306 -0.009072430 0.007117565 -0.006821421 0.000004558 0.011759305 0.003049153 -0.010067416 0.005875058 0.001815351 0.007124444 0.003078615 0.009450088 0.005046327 -0.002575675 0.011480646 0.025522993 0.038460384 -0.023816471 -0.000456390 0.004274333 -0.001426328 -0.002029493 -0.004757122 -0.001793264 0.001646866 0.004543607 0.001126810 0.001588271 -0.010780558 0.001943684 -0.000207623 0.000352025 -0.005163863 -0.004943868 0.000886904 0.002051625 -0.000325879 0.001743247 -0.003391954 0.001998208 0.002855315 0.002232841 0.002831751 -0.006698171 0.002420230 0.000060842 0.001723689 0.001904876 0.002731832 0.003454924 0.005283860 -0.005130023 -0.003890685 0.000104095 0.000775988 -0.003696003 0.001743437 0.001002593 0.000376592 -0.005456722 0.000933227 -0.003622137 -0.001995105 -0.000839928 -0.002517662 -0.003688186 0.005313787 0.003336033 -0.009466146 -0.003304900 0.004415654 -0.002515141 -0.002217103 -0.004512010 -0.001019485 0.003519168 0.004871722 0.002699424 0.000586521 -0.000493028 0.001270901 0.004778695 0.002526518 -0.002911367 -0.006344341 0.000651765 -0.004118065 0.000851248 -0.006385220 0.002123303 0.001846151 -0.006431767 0.000650971 -0.006097071 0.000610915 -0.004533527 -0.000734702 0.003075224 0.005086485 0.007476693 -0.003127168 -0.003786868 -0.003295513 -0.004371784 -0.001524620 0.000005336 0.004038513 0.001997420 0.003319204 -0.001320785 -0.006092746 0.004507952 0.000311386 -0.003448696 -0.004455424 0.001387114 0.000552933 0.004656385 0.000517401 0.005028425 0.047458753 0.008546859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.946396452531 -808.946456290564 -0.000059838032 -808.946546914408 -0.000090623845 -808.946537830164 0.000009084244 -808.946547829690 -0.000009999526 -808.946548220415 -0.000000390724 -808.946548244823 -0.000000024408 -808.946548251397 -0.000000006574 -808.946548251734 -0.000000000337 -808.946548251733 0.000000000001 -808.946548252 10 8.046827159233e+02 -4.701074047190e+03 1.677262027051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.718589 -14.010265 -14.003038 -9.985235 -9.929233 -9.927450 -9.927440 -9.927377 -9.909048 -9.907026 -9.906698 -9.901577 -9.899583 -9.898760 -9.898443 -9.891774 -9.889631 -9.882189 -9.881323 -0.930788 -0.849342 -0.828486 -0.775842 -0.726240 -0.694975 -0.690708 -0.670696 -0.669252 -0.631688 -0.611376 -0.605448 -0.568363 -0.549564 -0.539335 -0.525272 -0.506859 -0.501108 -0.465605 -0.445809 -0.436503 -0.432065 -0.412274 -0.403919 -0.400260 -0.392088 -0.388005 -0.381956 -0.376023 -0.374581 -0.366530 -0.363384 -0.350670 -0.345435 -0.340087 -0.336121 -0.331437 -0.328488 -0.323368 -0.319835 -0.311401 -0.309616 -0.300098 -0.297779 -0.294376 -0.291598 -0.280847 -0.277804 -0.222176 -0.216544 -0.201799 -0.194974 -0.175475 -0.034159 -0.033078 -0.007674 0.070088 0.078424 0.084776 0.089125 0.092364 0.093658 0.100352 0.101961 0.112198 0.113353 0.113922 0.120427 0.123396 0.133112 0.137056 0.140558 0.145590 0.149778 0.151906 0.155582 0.159220 0.161889 0.167808 0.169150 0.173752 0.176682 0.181814 0.184627 0.186908 0.189507 0.190237 0.196055 0.197748 0.202421 0.209688 0.219415 0.221358 0.227370 0.231718 0.235119 0.250136 0.262061 0.271975 0.273664 0.278030 0.285122 0.285537 0.290171 0.294978 0.297803 0.303316 0.304078 0.317647 0.317758 0.329367 0.332813 0.342885 0.353222 0.357804 0.362012 0.365210 0.371173 0.376020 0.388171 0.393123 0.396767 0.405997 0.407957 0.418196 0.422756 0.430451 0.441029 0.443602 0.446287 0.450943 0.453726 0.461936 0.467739 0.473721 0.488404 0.494268 0.502424 0.520618 0.531051 0.542525 0.552402 0.578914 0.592065 0.635164 0.642178 0.647408 0.657209 0.681580 0.698298 0.720357 0.734550 0.759178 0.768043 0.785572 0.796325 0.824173 0.835501 0.861802 0.872091 0.881960 0.890015 0.902667 0.911312 0.928420 0.950857 0.952762 0.962159 0.975621 0.985385 0.993231 0.999193 1.016133 1.036859 1.052888 1.056329 1.070422 1.080378 1.083486 1.088029 1.097163 1.101269 1.108594 1.116339 1.116866 1.129638 1.137687 1.158761 1.170849 1.193675 1.203790 1.222662 1.233619 1.240686 1.266941 1.295872 1.356546 1.377368 1.399112 1.421973 1.464824 1.502080 1.526150 1.713647 22.333572 22.432668 22.503691 22.529957 22.549405 22.574225 22.592566 22.615206 22.625913 22.632799 22.636645 22.646327 22.673110 22.687361 22.743061 22.798248 31.491980 31.541067 41.576436 29.117864 22.045080 22.049884 15.957671 15.957460 15.958576 15.956746 15.959280 15.955361 15.955813 15.958615 15.954744 15.954734 15.954354 15.954238 15.957098 15.957063 15.957193 15.957203 2.430477 1.834931 2.004429 1.493759 1.443821 1.393827 1.471403 1.527628 1.596087 1.576348 1.348854 1.552853 1.387176 1.394497 1.505646 1.494820 1.518930 1.322093 1.240194 1.073462 1.193326 1.137581 1.141709 1.264957 1.144932 1.057566 1.196778 1.440841 1.111506 1.216613 1.187296 1.033101 1.184471 1.268263 1.209271 1.012721 1.479612 1.590761 1.272999 1.405787 1.236156 1.117551 1.277574 1.240106 1.383392 1.252927 1.403842 1.311751 1.170352 1.464577 1.945281 1.950526 1.907023 1.362486 1.519669 2.071236 1.240743 1.063221 1.129815 1.086293 1.287602 1.396283 1.437619 1.370379 1.152399 1.081365 0.989661 1.305666 1.254490 1.232863 1.254805 1.210558 1.210666 1.079005 1.161814 1.171664 1.332814 1.200347 0.952930 1.262466 1.186890 1.181422 1.186563 1.135494 1.156773 1.093152 1.112127 1.094850 1.136627 1.236143 1.377236 1.355373 1.356813 1.255436 1.216312 1.268023 1.407236 1.260779 1.422271 1.337774 1.638412 1.505717 1.580796 1.528514 1.233307 1.502510 1.528179 1.574140 1.594238 1.885727 1.652251 1.485318 1.749433 1.592411 1.746600 2.170382 1.758724 1.871590 2.163133 1.944680 2.236083 2.087586 2.125626 1.927693 1.988250 2.123960 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0.67231 0.89565 0.84815 0.90520 0.15361 0.12459 0.15075 1.17444 0.81397 0.75715 0.40424 0.84891 0.90316 0.81832 -0.02730 -0.28507 0.03657 1.17435 0.81426 0.73387 0.61667 0.89077 0.93843 0.79249 0.13332 0.17832 0.04144 1.17436 0.81425 0.73354 0.61921 0.86750 0.86625 0.88583 0.13312 0.07797 0.15632 1.17441 0.81400 0.75573 0.39635 0.85022 0.90867 0.82255 -0.01792 -0.24996 0.04432 1.17425 0.81420 0.72574 0.70916 0.81000 0.95536 0.89502 0.07307 0.24037 0.14014 1.17456 0.81414 0.79263 0.24538 0.83717 0.82565 0.81479 0.11410 0.08732 0.10499 1.17439 0.81402 0.75016 0.56278 0.86424 0.91870 0.82842 0.18454 0.18656 0.18148 1.17437 0.81399 0.74941 0.55547 0.86544 0.91688 0.83432 0.14074 0.13350 0.22013 1.17439 0.81403 0.75013 0.55725 0.86614 0.91345 0.83186 0.17337 0.13765 0.23007 1.17438 0.81397 0.74952 0.57637 0.86368 0.92449 0.82540 0.13908 0.18090 0.14260 1.17428 0.81433 0.72654 0.68997 0.91921 0.91767 0.86027 0.22548 0.23095 0.13485 1.17428 0.81433 0.72649 0.69037 0.88084 0.89753 0.91917 0.16582 0.19046 0.23263 1.17425 0.81435 0.72646 0.68126 0.88826 0.92473 0.89344 0.16009 0.23112 0.17466 1.17425 0.81435 0.72664 0.67803 0.92379 0.86613 0.91623 0.22596 0.13159 0.21545 0.51798 0.27536 0.50825 0.25569 0.51096 0.25256 0.51766 0.27707 0.51307 0.29195 0.51605 0.25548 0.51260 0.29010 0.51440 0.26623 0.50333 0.23861 0.51672 0.25249 0.51704 0.25502 0.51648 0.25596 0.51502 0.24008 0.51096 0.26302 0.51101 0.27732 0.51141 0.27749 0.51136 0.27753 0.51101 0.27812 0.51079 0.26100 0.47587 0.18403 0.51207 0.27520 0.50891 0.26525 0.50910 0.27824 0.51228 0.27681 0.50948 0.27194 0.50896 0.27356 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 O 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 H H -0.276472 -0.159941 -0.344794 -0.232837 -0.469166 0.555618 -0.313929 -0.328339 0.501635 -0.537314 0.189257 -0.465303 -0.404251 -0.448334 -0.390383 -0.693551 -0.691918 -0.668638 -0.672427 0.206660 0.236060 0.236475 0.205273 0.194985 0.228470 0.197305 0.219370 0.258053 0.230797 0.227941 0.227556 0.244904 0.226018 0.211668 0.211101 0.211112 0.210870 0.228204 0.340102 0.212725 0.225833 0.212651 0.210901 0.218580 0.217472 0.00000 5.99490730e-01 1.05655056e+00 -1.28717166e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5238 2.6855 -3.2717 4.4986 -99.4580 -121.3477 -125.1957 -0.6554 -0.5182 14.2039 15.8758 -6.0139 -9.8619 -0.6554 -0.5182 14.2039 29.7677 171.3761 -85.9047 -18.3035 46.7154 -40.7116 -10.2846 84.5481 -54.2114 16.8775 -7841.9831 -1411.9783 -1841.5351 525.7670 -417.6854 632.0823 238.9590 -585.5477 220.1653 -1552.3515 -1643.6456 -618.5806 55.2140 -222.4457 253.1325 0 -808.9465483 9.109E-9 9.98E-6 11.8032719,-4.4711905,-7.3320814,-0.4872578,-0.3852366,10.5602551 C01 [X(C16H26N2O1)] 0.5994907 1.0565506 -1.2871717 @ -0.000009508 -0.000011974 0.000013923 -0.000028297 0.000004731 -0.000001523 -0.000024246 -0.000022461 0.000020632 -0.000000616 -0.000001877 0.000015510 0.000017755 -0.000022494 0.000005063 -0.000000866 0.000024274 -0.000001915 0.000021750 -0.000000873 -0.000006302 0.000017476 0.000015401 0.000009044 -0.000014403 0.000036065 0.000005574 0.000022766 -0.000015991 0.000001405 0.000001016 0.000036427 -0.000025230 -0.000008279 -0.000012188 -0.000013645 0.000013838 -0.000017225 0.000007768 0.000012357 -0.000019806 0.000005490 -0.000004067 -0.000009773 -0.000016540 0.000007931 0.000003261 -0.000007134 -0.000008979 -0.000003625 -0.000001831 -0.000011438 0.000000642 -0.000001608 -0.000007437 -0.000013683 0.000002057 -0.000001992 -0.000000628 0.000005659 0.000003539 0.000000616 -0.000007159 -0.000004168 0.000008656 -0.000003330 -0.000005595 0.000003617 0.000004633 -0.000001762 -0.000002936 0.000001497 -0.000002302 -0.000003526 -0.000001461 -0.000002771 -0.000004221 -0.000000496 -0.000000221 -0.000002312 -0.000004930 -0.000007108 -0.000001828 0.000000034 -0.000001029 -0.000000542 0.000005779 -0.000002599 -0.000000146 -0.000002240 -0.000002381 -0.000000580 0.000003451 -0.000000938 -0.000000769 -0.000000374 0.000000224 0.000003357 0.000000502 -0.000001058 0.000002787 0.000001480 0.000002014 0.000001157 0.000002884 -0.000001903 0.000000598 -0.000002556 0.000003937 0.000001036 -0.000003139 0.000002216 0.000000624 -0.000002588 0.000012839 0.000004546 -0.000005327 0.000004116 0.000007563 -0.000009022 0.000003098 0.000004299 0.000002452 0.000004335 0.000004682 -0.000000429 -0.000001629 0.000002511 -0.000000995 0.000001002 0.000003155 0.000001133 0.000003382 -0.000000549 0.000003806 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,7,8,14,15,12,13,10,5,4,9,6,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45O1NNCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s2;s2;;s3s9;s1s3s5;s6;s6;s9s12;s9s13;s4;s4;s7;s8;s4;s5;s5;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000203453 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,16,17,7,8,14,15,12,13,10,5,4,9,6,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45O1NNCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s2;s2;;s3s9;s1s3s5;s6;s6;s9s12;s9s13;s4;s4;s7;s8;s4;s5;s5;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13934.inp" -scrdir="/scratch/" chk=000203453-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 000203453 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 16 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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| 0.000131 0.000038 0.084600 0.025757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.445096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1410.1827993790 242 560 242 72 72 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 45 45 45 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,7,8,14,15,12,13,10,5,4,9,6,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45O1NNCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s2;s2;;s3s9;s1s3s5;s6;s6;s9s12;s9s13;s4;s4;s7;s8;s4;s5;s5;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702676 0.000000 2.345793 2.701845 0.000000 7.970832 8.484035 6.652213 0.000000 2.463891 1.485232 2.441330 8.450257 0.000000 6.525147 7.143747 5.159773 1.531509 7.071472 0.000000 4.896339 1.491456 3.971192 8.907370 2.489606 7.716420 0.000000 4.289465 1.494570 3.359431 9.511789 2.461137 8.116955 2.495834 0.000000 3.996423 4.948592 2.499415 4.401794 4.754480 2.870292 5.931230 5.700862 0.000000 2.913835 4.147984 1.469036 5.927563 3.847550 4.396086 5.394280 4.647720 1.525902 0.000000 1.270883 2.528543 1.375024 7.590408 1.544917 6.131488 3.782327 3.251364 3.571337 2.503493 0.000000 6.441427 6.940042 4.816966 2.564954 7.007118 1.415979 7.678649 7.689008 2.459115 3.862931 5.979432 0.000000 5.466175 6.336486 4.410557 2.574204 6.059451 1.421722 6.890454 7.444067 2.458588 3.856470 5.153340 2.430128 0.000000 5.329132 5.923946 3.629554 3.871293 5.967573 2.465638 6.853167 6.532578 1.414141 2.560781 4.850540 1.414811 2.811838 0.000000 4.102176 5.208525 3.076128 3.872730 4.824223 2.465335 5.960146 6.247938 1.419275 2.558001 3.791103 2.811731 1.408724 2.433227 0.000000 8.490111 8.499759 7.096998 1.552185 8.581239 2.551194 8.661198 9.638194 5.182222 6.665024 7.974368 3.634214 3.163704 4.821855 4.472730 0.000000 8.416660 9.462918 7.472499 1.552294 9.216207 2.549970 9.935978 10.535657 5.176810 6.650672 8.253713 3.632501 3.160275 4.818489 4.467831 2.555228 0.000000 5.245308 2.525954 4.194478 7.920296 3.158588 6.886988 1.539893 3.834365 5.612827 5.468130 4.169853 7.079024 6.033656 6.502083 5.346917 7.488786 8.935091 0.000000 5.505054 2.535451 4.038505 9.559968 3.810735 8.229178 3.166063 1.539803 6.003415 5.109142 4.383497 7.634219 7.797737 6.532258 6.728125 9.650972 10.739947 4.335210 0.000000 8.650730 9.039703 7.170673 1.109070 9.118240 2.143518 9.505024 9.955795 4.849498 6.348234 8.225827 2.596503 3.455169 4.009859 4.608848 2.163032 2.163394 8.587180 9.855425 0.000000 2.645743 2.179031 3.271854 9.484992 1.112373 8.085362 3.061756 2.609827 5.656503 4.583234 2.155245 7.989246 7.047635 6.884473 5.769861 9.658254 10.189339 3.984930 4.130339 10.156649 0.000000 2.841292 2.128958 3.022765 8.249323 1.105346 6.969419 2.533895 3.381709 4.979168 4.348213 2.141077 7.124981 5.833075 6.250186 4.728113 8.246486 8.944902 2.742148 4.648323 9.015107 1.777170 0.000000 5.772730 2.106559 4.581461 9.343958 3.405344 8.187998 1.104554 2.562557 6.465544 5.941600 4.599606 8.033821 7.513723 7.218765 6.638674 9.052552 10.485981 2.162232 2.704379 9.845636 3.899691 3.610594 0.000000 5.144080 2.161721 4.696250 9.806101 2.704180 8.619091 1.117729 2.925934 6.786551 6.157481 4.201889 8.650887 7.688325 7.806299 6.727147 9.537998 10.752367 2.190312 3.833456 10.462134 2.916253 2.601599 1.780838 0.000000 3.693995 2.104709 2.997244 9.478052 2.507472 8.014886 3.410421 1.105973 5.380379 4.122947 2.833536 7.503003 7.347014 6.237844 6.055415 9.778142 10.417469 4.620813 2.163895 9.903830 2.502963 3.588373 3.629765 3.793702 0.000000 4.837752 2.161886 4.324155 10.528023 2.889224 9.145477 2.710500 1.117617 6.736342 5.647932 3.948422 8.773721 8.400659 7.624266 7.197116 10.597294 11.523391 4.219352 2.189814 11.009948 2.658048 3.697867 2.722283 2.718955 1.782955 0.000000 3.662043 4.526063 2.119500 6.388132 4.458360 4.883808 5.840861 4.704104 2.165504 1.107605 3.217457 4.046140 4.623847 2.633587 3.462830 7.203175 7.194918 6.081407 4.915552 6.634431 5.104556 5.130404 6.222872 6.650947 4.087637 5.738180 0.000000 2.408839 4.683767 2.063869 6.393507 4.048798 4.890221 5.978579 5.156037 2.179880 1.107238 2.524564 4.486222 4.211568 3.270722 2.888806 7.232771 6.884382 6.100867 5.832759 6.877847 4.603496 4.512340 6.637667 6.599636 4.486886 6.047730 1.787883 0.000000 7.440197 7.784802 5.727638 2.762144 7.963370 2.174314 8.505873 8.435734 3.447944 4.736619 6.952433 1.097376 3.427467 2.177084 3.909080 3.860680 3.860895 7.923419 8.219187 2.326955 8.942537 8.130636 8.761435 9.519534 8.255326 9.539339 4.723191 5.382048 0.000000 5.879518 6.803445 5.107503 2.781730 6.424908 2.183351 7.200911 8.032967 3.445106 4.724183 5.646228 3.428726 1.096946 3.908684 2.167043 3.038967 3.031674 6.190632 8.488910 3.837016 7.392557 6.016214 7.895690 7.908239 7.999124 8.918551 5.587760 4.965590 4.340552 0.000000 5.676100 6.124379 3.883752 4.742371 6.291363 3.453951 7.152351 6.488654 2.176477 2.766706 5.170220 2.178186 3.909501 1.097696 3.431182 5.714530 5.711275 6.995619 6.322547 4.681720 7.136598 6.740260 7.402726 8.127901 6.118204 7.595676 2.374061 3.507649 2.500340 5.006369 0.000000 3.391808 4.823446 2.900788 4.749328 4.186395 3.456419 5.543920 5.962650 2.175545 2.751844 3.216031 3.908357 2.176194 3.426445 1.096639 5.190633 5.182279 4.953944 6.674809 5.583205 5.070354 3.949345 6.360310 6.170285 5.775166 6.807000 3.818906 2.834942 5.005707 2.493756 4.337047 0.000000 8.458611 8.022237 6.831461 2.206745 8.286446 2.794604 8.113288 9.107019 5.097985 6.515440 7.793320 3.572486 3.457348 4.661956 4.570163 1.104931 3.524003 6.960233 8.982425 2.519723 9.388644 8.008838 8.391404 9.043955 9.326287 10.069357 6.969778 7.226234 3.732480 3.540664 5.458051 5.324885 0.000000 9.570075 9.571321 8.202162 2.200428 9.666730 3.510683 9.675432 10.713865 6.245997 7.742814 9.074599 4.527432 4.193921 5.802212 5.540526 1.106085 2.791651 8.454956 10.687419 2.501971 10.743987 9.301759 10.039686 10.543213 10.872550 11.667554 8.253865 8.290863 4.569911 3.967614 6.645168 6.241596 1.792606 0.000000 8.073010 8.158371 6.884149 2.205711 8.128023 2.844668 8.239534 9.403042 5.179018 6.596645 7.602795 4.119539 2.928737 5.120560 4.216324 1.106067 2.828815 6.985749 9.564957 3.095677 9.184735 7.671717 8.726116 9.032423 9.574055 10.301182 7.279431 7.089420 4.583813 2.462039 6.112247 4.730480 1.786210 1.786831 0.000000 7.991458 9.192653 7.283825 2.205625 8.819295 2.842616 9.617206 10.353456 5.172086 6.580220 7.905074 4.116936 2.923847 5.116034 4.209715 2.829412 1.105989 8.570564 10.701524 3.095806 9.761280 8.444304 10.257194 10.351467 10.249120 11.285458 7.269564 6.718160 4.583141 2.451951 6.107845 4.719809 3.849601 3.165499 2.653613 0.000000 9.504326 10.440934 8.531057 2.200666 10.237662 3.509916 10.837902 11.532633 6.241581 7.730481 9.322315 4.526521 4.191044 5.799782 5.536356 2.791232 1.106076 9.766160 11.686052 2.502991 11.226390 9.929475 11.356459 11.659396 11.454376 12.519592 8.246877 7.986898 4.570835 3.961370 6.642887 6.234237 3.805151 2.570704 3.163636 1.786871 0.000000 8.332667 9.697427 7.487447 2.206668 9.384067 2.792970 10.319702 10.677159 5.089160 6.490914 8.277907 3.569641 3.452621 4.656342 4.562684 3.523795 1.104785 9.444251 10.898471 2.519665 10.307325 9.205863 10.883914 11.138481 10.446856 11.685062 6.955702 6.617703 3.732697 3.530637 5.452465 5.311767 4.382057 3.804947 3.849270 1.785834 1.792604 0.000000 3.210403 2.136701 1.031235 6.707484 2.457370 5.277254 3.285624 2.859165 2.897892 2.201362 2.029427 4.905018 4.639195 3.805627 3.461968 6.980880 7.697679 3.516477 3.298931 7.178154 3.403931 3.031544 3.748781 4.167200 2.800366 3.900116 2.598732 3.022010 5.745515 5.335838 4.011351 3.405733 6.565376 8.077609 6.802976 7.562305 8.708224 7.820371 0.000000 4.713996 2.835734 4.035144 7.612517 2.916422 6.580945 2.208600 4.290906 5.349464 5.255873 3.809293 6.931625 5.554400 6.389406 4.862168 7.222566 8.471687 1.105265 5.051343 8.386608 3.754748 2.170271 3.101361 2.577289 4.895521 4.673723 6.032307 5.737263 7.864567 5.581789 7.006449 4.296026 6.847115 8.196642 6.599486 7.993669 9.321991 8.973061 3.598267 0.000000 5.408790 2.782050 3.924927 7.081984 3.577380 6.076582 2.184529 4.021163 4.986300 5.032124 4.259071 6.204134 5.384820 5.705974 4.804188 6.648829 8.205586 1.104027 4.224195 7.673655 4.549330 3.328629 2.506621 3.108535 4.744895 4.636010 5.577963 5.809475 6.984033 5.643469 6.188491 4.627512 6.037937 7.617368 6.258421 7.947915 9.015826 8.724923 3.126865 1.785918 0.000000 6.278080 3.474976 5.298996 8.539646 4.134062 7.639008 2.184606 4.642473 6.619427 6.556282 5.241810 7.912016 6.816765 7.446428 6.271552 7.930204 9.567266 1.105701 5.024787 9.210579 4.838509 3.629143 2.497736 2.509836 5.530925 4.859353 7.159738 7.195420 8.715300 6.868992 7.957740 5.883316 7.360407 8.820883 7.387824 9.182256 10.325615 10.164244 4.597067 1.782468 1.794715 0.000000 6.267120 2.858065 4.752925 9.812910 4.290166 8.575909 2.935981 2.210591 6.604791 5.887239 5.085752 8.066923 8.158247 7.094260 7.202777 9.733850 11.057582 4.035411 1.104672 10.113665 4.661029 4.943229 2.134013 3.597678 3.104066 2.572355 5.776359 6.672429 8.627040 8.779890 6.955131 7.148801 8.990634 10.731648 9.628249 11.011825 11.952398 11.315586 3.888319 4.924977 3.944169 4.515299 0.000000 5.387368 2.787945 3.559316 8.674813 4.001557 7.353133 3.575383 2.185822 5.200003 4.422942 4.236805 6.664674 7.053113 5.576540 6.040983 8.835443 9.890583 4.439193 1.104621 8.901296 4.529540 4.820979 3.213387 4.441852 2.513571 3.109530 4.128812 5.268306 7.191194 7.825071 5.308595 6.144603 8.156826 9.863690 8.840143 9.931934 10.824754 10.021406 2.765108 5.111204 4.067733 5.221667 1.787314 0.000000 6.102275 3.480603 4.798298 10.439208 4.603084 9.085437 4.146736 2.181996 6.759256 5.745297 5.095976 8.381059 8.709616 7.216370 7.601322 10.606940 11.615740 5.403979 1.105531 10.675144 4.724902 5.526608 3.639216 4.663332 2.489685 2.513539 5.390597 6.398453 8.903966 9.449987 6.869137 7.568756 9.932795 11.640681 10.568993 11.617048 12.572371 11.709784 4.181190 6.107404 5.326832 6.053560 1.782120 1.792296 0.000000 C16H26N2O 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 0 236.18399999999986 AuxInfo=1/0/N:18,19,16,17,7,8,14,15,12,13,10,5,4,9,6,11,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:45O1NNCCC3CCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s2;s2;;s3s9;s1s3s5;s6;s6;s9s12;s9s13;s4;s4;s7;s8;s4;s5;s5;s7;s7;s8;s8;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6011087 0.1492240 0.1407713 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= 13861 NPrTT= 69112 LenC2= 11901 LenP2D= 36896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.52D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 234 234 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.513856815509 -808.522591879083 -0.008735063574 -808.771193239947 -0.248601360864 -807.837970806512 0.933222433435 -808.865279894543 -1.027309088031 -808.942137853717 -0.076857959175 -808.945762808997 -0.003624955279 -808.946416367600 -0.000653558604 -808.946516114281 -0.000099746680 -808.946524922162 -0.000008807881 -808.946512760730 0.000012161432 -808.946512897060 -0.000000136330 -808.946513025010 -0.000000127950 -808.946513174697 -0.000000149687 -808.946513213987 -0.000000039290 -808.946513214494 -0.000000000507 -808.946513214567 -0.000000000073 -808.946513214582 -0.000000000015 -808.946513215 18 8.046830037579e+02 -4.701074538974e+03 1.677262222623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470329. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.77D+02 6.82D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 7.09D+01 1.88D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.35D-01 4.12D-02. 135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.24D-05 6.19D-04. 62 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.42D-09 1.35D-05. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.50D-13 4.81D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.77D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 606 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.600 -19.060 166.308 -7.554 -7.232 175.852 340.040 -43.440 271.432 -30.295 -11.604 343.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3664.900S Mon Nov 6 14:08:26 2017 -18.71859 -14.01027 -14.00302 -9.98524 -9.92923 -9.92745 -9.92743 -9.92738 -9.90904 -9.90702 -9.90669 -9.90157 -9.89958 -9.89876 -9.89844 -9.89178 -9.88963 -9.88218 -9.88132 -0.93079 -0.84934 -0.82849 -0.77585 -0.72624 -0.69498 -0.69071 -0.67070 -0.66925 -0.63169 -0.61137 -0.60545 -0.56836 -0.54956 -0.53933 -0.52527 -0.50686 -0.50111 -0.46560 -0.44581 -0.43650 -0.43206 -0.41227 -0.40392 -0.40026 -0.39209 -0.38800 -0.38196 -0.37602 -0.37458 -0.36653 -0.36338 -0.35067 -0.34544 -0.34009 -0.33612 -0.33144 -0.32849 -0.32337 -0.31984 -0.31140 -0.30961 -0.30010 -0.29778 -0.29438 -0.29159 -0.28084 -0.27780 -0.22218 -0.21655 -0.20180 -0.19497 -0.17546 -0.03416 -0.03307 -0.00767 0.07010 0.07843 0.08478 0.08913 0.09237 0.09366 0.10036 0.10197 0.11221 0.11335 0.11392 0.12043 0.12340 0.13311 0.13706 0.14056 0.14559 0.14978 0.15190 0.15558 0.15922 0.16189 0.16781 0.16916 0.17376 0.17668 0.18182 0.18463 0.18692 0.18952 0.19025 0.19606 0.19775 0.20243 0.20970 0.21942 0.22136 0.22737 0.23171 0.23511 0.25014 0.26206 0.27199 0.27367 0.27805 0.28512 0.28555 0.29018 0.29498 0.29781 0.30332 0.30408 0.31765 0.31776 0.32938 0.33282 0.34288 0.35327 0.35780 0.36202 0.36522 0.37115 0.37604 0.38818 0.39313 0.39677 0.40599 0.40802 0.41819 0.42275 0.43047 0.44103 0.44361 0.44630 0.45101 0.45372 0.46194 0.46774 0.47373 0.48842 0.49427 0.50244 0.52061 0.53103 0.54254 0.55239 0.57892 0.59207 0.63516 0.64218 0.64741 0.65717 0.68156 0.69830 0.72037 0.73457 0.75919 0.76805 0.78559 0.79635 0.82420 0.83551 0.86182 0.87210 0.88196 0.89002 0.90268 0.91132 0.92844 0.95086 0.95277 0.96217 0.97563 0.98540 0.99324 0.99920 1.01614 1.03686 1.05289 1.05634 1.07042 1.08038 1.08348 1.08803 1.09717 1.10126 1.10859 1.11634 1.11686 1.12964 1.13769 1.15877 1.17087 1.19369 1.20382 1.22267 1.23363 1.24073 1.26694 1.29587 1.35655 1.37737 1.39911 1.42196 1.46483 1.50206 1.52616 1.71363 22.33357 22.43267 22.50369 22.52996 22.54941 22.57422 22.59257 22.61521 22.62592 22.63280 22.63665 22.64633 22.67311 22.68736 22.74306 22.79825 31.49198 31.54108 41.57643 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 O 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 H H -0.276453 -0.159930 -0.344923 -0.232772 -0.469160 0.555831 -0.313924 -0.328409 0.501778 -0.537267 0.189320 -0.465327 -0.404331 -0.448399 -0.390527 -0.693541 -0.691978 -0.668564 -0.672388 0.206645 0.236046 0.236470 0.205264 0.194986 0.228474 0.197307 0.219364 0.258060 0.230807 0.227854 0.227575 0.244928 0.226005 0.211660 0.211088 0.211118 0.210870 0.228210 0.340154 0.212703 0.225808 0.212633 0.210908 0.218558 0.217471 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 O N N C C C C C C C C C C C C C C C C -0.276453 -0.159930 -0.004769 -0.026127 0.003356 0.555831 0.086325 0.097372 0.501778 -0.059842 0.189320 -0.234521 -0.176477 -0.220825 -0.145599 -0.044789 -0.041781 -0.017420 -0.025450 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