Gaussian 09 GINC-KIMIK2072 CBGUSER 000208528 EM64L-G09RevD.01 10-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 316.2255999999998 0 1 AuxInfo=1/0/N:25,24,22,23,20,21,18,19,16,17,7,8,12,13,6,15,14,9,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47OOONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s1;s5s10;s2s7;s3s8;s10;s11;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s16;s17;s18;s19;s2;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7551.inp" -scrdir="/scratch/" chk=000208528.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 000208528 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 12 40 13 41 6 7 8 9 11 9 26 27 12 28 29 13 30 31 11 14 15 32 33 34 35 16 17 18 19 20 36 21 37 22 38 23 39 24 42 24 43 25 44 25 45 46 47 1.4145 1.4075 1.4328 0.9756 1.4443 0.9746 1.4969 1.4934 1.4939 1.3227 1.4205 1.49 1.1196 1.1158 1.5414 1.1088 1.1139 1.5375 1.1106 1.1164 1.3873 1.4522 1.4619 1.1073 1.1025 1.1038 1.1035 1.4059 1.4063 1.4056 1.4055 1.3963 1.0911 1.3962 1.0914 1.3965 1.0898 1.3967 1.091 1.3991 1.0893 1.3989 1.0894 1.3989 1.0888 1.3987 1.0889 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 13 6 6 7 9 4 4 4 9 9 26 4 4 4 12 12 28 4 4 4 13 13 30 1 1 5 1 1 11 5 5 10 2 2 2 7 7 32 3 3 3 8 8 34 10 10 16 11 11 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 40 41 7 8 8 11 9 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 5 6 6 11 14 14 10 15 15 7 32 33 32 33 33 8 34 35 34 35 35 16 17 17 18 19 19 20 36 36 21 37 37 22 38 38 23 39 39 24 42 42 24 43 43 25 44 44 25 45 45 21 46 46 23 47 47 104.8931 110.9065 110.0481 111.5702 111.9989 112.6612 106.5794 108.3978 109.7178 113.8545 108.1765 109.6734 106.883 107.2724 114.0431 110.604 110.7984 108.5997 105.4444 107.2989 114.3721 110.6511 109.9713 108.5458 105.8991 112.1 115.759 132.1342 107.9835 115.1039 136.9081 108.4387 121.1927 130.3638 109.1287 103.3031 110.258 111.7475 112.8278 109.1594 103.3993 109.7243 108.8465 111.9259 112.7611 109.9416 120.0224 120.0105 119.9657 120.1282 120.0601 119.8094 119.7368 120.0463 120.2167 119.8251 119.6968 120.4779 119.8805 120.054 120.0632 119.8891 119.6594 120.4485 120.2636 119.7597 119.9764 120.1739 119.797 120.0291 120.2442 119.7848 119.9704 120.2332 119.7814 119.9851 120.0329 119.9797 119.9873 119.9381 120.0282 120.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 10 10 9 9 40 40 40 41 41 41 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 11 11 9 9 4 4 26 26 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 14 14 1 1 11 11 5 5 10 10 10 10 17 17 10 10 16 16 11 11 19 19 11 11 18 18 14 14 36 36 14 14 37 37 15 15 38 38 15 15 39 39 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 10 10 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 5 6 11 14 7 32 33 8 34 35 9 26 27 9 26 27 12 28 29 12 28 29 13 30 31 13 30 31 1 6 10 15 1 5 1 5 1 5 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 5 15 5 15 16 17 16 17 18 19 18 19 20 36 20 36 21 37 21 37 22 38 22 38 23 39 23 39 24 42 24 42 24 43 24 43 25 44 25 44 25 45 25 45 21 46 21 46 20 46 20 46 23 47 23 47 22 47 22 47 -0.4971 -179.6646 0.0291 179.3849 71.7792 -169.2087 -52.6733 -173.3042 -53.7537 66.5926 -152.5731 -34.6404 85.0825 80.087 -161.9804 -42.2575 90.5355 -32.5503 -151.1871 -142.4835 94.4307 -24.2061 -147.0146 90.7212 -28.7602 86.2328 -36.0313 -155.5127 0.7434 179.7323 -0.705 178.572 -77.9484 103.0917 163.1412 -15.8187 46.9091 -132.0507 176.6017 62.9878 -60.4676 -58.333 -171.9469 64.5976 57.0324 -56.5815 179.9631 -178.3157 63.6579 -60.9243 -53.3528 -171.3793 64.0385 62.0737 -55.9527 179.4651 0.4054 -178.7829 -178.7407 2.071 -147.3569 32.2167 31.7462 -148.6802 -142.296 37.1526 36.8037 -143.7476 -179.9001 0.2732 0.5261 -179.3006 179.9728 -0.1643 -0.4533 179.4096 -179.7738 0.7795 0.7761 -178.6705 179.7372 -0.8892 -0.8123 178.5612 -0.2456 179.9162 179.5808 -0.2575 0.099 -179.9508 -179.7628 0.1874 -0.208 -179.9371 179.2385 -0.4906 0.2807 -179.9499 -179.0879 0.6815 -0.1086 -179.9827 179.7294 -0.1448 0.1823 -179.9436 -179.7677 0.1064 -0.3257 179.986 179.4028 -0.2854 0.2893 179.9775 -179.4797 0.2085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 282 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= 18915 NPrTT= 96732 LenC2= 15775 LenP2D= 48416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.16D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00219 0.00255 0.00337 0.00494 0.00528 0.00627 0.00698 0.00927 0.01172 0.01433 0.01726 0.01796 0.01880 0.02003 0.02026 0.02036 0.02061 0.02072 0.02084 0.02102 0.02103 0.02105 0.02109 0.02113 0.02115 0.02120 0.02122 0.02123 0.02129 0.02206 0.02990 0.03688 0.04110 0.04345 0.04828 0.05024 0.05345 0.05534 0.05611 0.05701 0.05843 0.06247 0.06885 0.09814 0.10197 0.10448 0.11150 0.12153 0.12793 0.13232 0.13451 0.13679 0.14083 0.15873 0.15963 0.15996 0.15998 0.15999 0.15999 0.16001 0.16003 0.16013 0.16032 0.16195 0.17456 0.19245 0.21498 0.21767 0.21998 0.22010 0.22018 0.22218 0.22627 0.23174 0.23472 0.23738 0.24277 0.24550 0.24904 0.24999 0.25316 0.25453 0.28164 0.28922 0.29434 0.29922 0.31548 0.31840 0.32216 0.32369 0.32657 0.32848 0.33083 0.33175 0.33432 0.33502 0.33526 0.33921 0.34668 0.34700 0.34758 0.34881 0.34893 0.34920 0.34941 0.34952 0.35008 0.35798 0.36076 0.36345 0.37202 0.38404 0.38626 0.39843 0.40860 0.41372 0.41514 0.41617 0.41673 0.43121 0.44049 0.44943 0.45028 0.45306 0.45783 0.45880 0.45939 0.46201 0.47201 0.49615 0.50396 0.52409 0.58142 0.60075 RFO step: Lambda=-6.09195446D-08. 1 2 0.00059460 0.00000021 0.00000013 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.67274 2.69385 2.78695 1.87151 2.78873 1.87055 2.77911 2.77454 2.77468 2.50394 2.69775 2.85338 2.08647 2.09354 2.94116 2.10172 2.09335 2.93158 2.09365 2.08988 2.64917 2.77131 2.78819 2.08272 2.09477 2.09454 2.09848 2.68834 2.69339 2.68756 2.68806 2.66492 2.06907 2.66507 2.07189 2.66577 2.06867 2.66482 2.06805 2.67434 2.07042 2.67401 2.07052 2.67385 2.07087 2.67345 2.07070 2.07040 2.07048 1.84042 1.90168 1.91340 2.07978 2.06189 2.09059 1.85972 2.00682 1.89715 1.90805 1.88125 1.88264 1.88439 2.04248 1.89634 1.89035 1.88519 1.88061 1.86102 2.03124 1.91337 1.88987 1.89381 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0.00020 0.00031 0.00017 0.00027 0.00037 0.00024 0.00013 0.00024 0.00010 0.00044 0.00047 0.00036 0.00056 0.00059 0.00048 0.00042 0.00045 0.00034 -0.00015 -0.00012 0.00011 0.00013 0.00072 0.00088 0.00045 0.00062 -0.00045 -0.00031 -0.00048 -0.00034 0.00005 0.00012 -0.00012 -0.00005 -0.00008 0.00009 0.00009 0.00025 0.00005 0.00002 -0.00008 -0.00011 -0.00005 -0.00010 0.00008 0.00004 0.00007 0.00004 0.00000 -0.00003 -0.00001 0.00003 -0.00017 -0.00014 0.00004 0.00001 0.00007 0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00007 -0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00010 0.00005 0.00008 0.00002 0.00005 0.00000 0.00008 0.00005 0.00009 0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 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-0.00094 -0.00085 0.00002 -0.00031 0.00004 0.00002 0.00001 0.00033 -0.00004 0.00029 0.00003 0.00036 -0.00002 0.00009 -0.00005 0.00006 0.00017 0.00003 -0.00012 -0.00001 -0.00014 0.00084 0.00087 0.00075 0.00099 0.00102 0.00091 0.00082 0.00085 0.00074 -0.00008 -0.00006 0.00035 0.00037 0.00028 0.00046 -0.00018 0.00001 -0.00004 0.00006 -0.00007 0.00004 0.00007 0.00013 -0.00012 -0.00006 -0.00009 0.00007 0.00008 0.00025 0.00002 0.00000 -0.00008 -0.00010 -0.00001 -0.00006 0.00008 0.00004 0.00007 0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00018 -0.00014 0.00003 0.00001 0.00006 0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00007 -0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00002 2.67264 2.69390 2.78703 1.87153 2.78877 1.87055 2.77919 2.77459 2.77477 2.50398 2.69772 2.85340 2.08648 2.09353 2.94114 2.10175 2.09335 2.93157 2.09363 2.08992 2.64915 2.77126 2.78818 2.08272 2.09475 2.09454 2.09845 2.68835 2.69337 2.68754 2.68805 2.66491 2.06906 2.66507 2.07187 2.66577 2.06866 2.66480 2.06804 2.67433 2.07041 2.67399 2.07051 2.67383 2.07086 2.67344 2.07069 2.07039 2.07047 1.84044 1.90171 1.91354 2.07979 2.06178 2.09047 1.85972 2.00686 1.89721 1.90797 1.88116 1.88277 1.88432 2.04263 1.89640 1.89036 1.88506 1.88057 1.86094 2.03149 1.91333 1.88988 1.89382 1.85754 1.87097 1.96026 2.03166 2.28623 1.86370 2.00471 2.41453 1.90053 2.08064 2.30110 1.92834 1.82069 1.94636 1.93582 1.93691 1.89237 1.84650 1.92823 1.93131 1.92559 1.93507 1.89718 2.12045 2.08320 2.07908 2.13813 2.07298 2.07142 2.09988 2.09074 2.09234 2.09734 2.08630 2.09954 2.10300 2.09411 2.08585 2.10601 2.06827 2.10887 2.10081 2.08670 2.09560 2.10227 2.08608 2.09484 2.10200 2.08665 2.09449 2.09936 2.08917 2.09465 2.08693 2.09751 2.09873 2.08435 2.09860 2.10019 -0.01107 3.03483 0.00173 3.12396 1.21769 -2.98417 -0.94519 2.91040 -1.28870 0.81329 -1.63868 0.47134 2.52431 1.16430 -3.00887 -0.95590 1.29395 -0.84557 -2.86061 -1.50338 2.64028 0.62524 -1.63071 2.49545 0.45965 1.17014 -0.98689 -3.02269 0.01547 -3.01250 -0.01398 3.08689 -1.40786 1.61637 2.75655 -0.50241 0.72598 -2.53298 3.07469 1.06451 -1.04018 -1.06313 -3.07331 1.10518 0.94100 -1.06919 3.10931 2.81280 0.72698 -1.37574 -1.30331 2.89405 0.79133 0.70512 -1.38071 2.79976 0.00726 -3.08661 -3.10790 0.08141 -2.53593 0.57268 0.57776 -2.59680 -2.66856 0.43390 0.42131 -2.75942 3.12087 0.00200 0.01218 -3.10669 -3.11780 0.02602 -0.00840 3.13542 3.12150 0.00296 0.01900 -3.09954 -3.12628 0.00666 -0.02230 3.11064 -0.00636 -3.13454 3.11249 -0.01568 -0.00123 3.14081 3.13812 -0.00303 -0.00266 -3.13408 3.11599 -0.01543 0.00923 -3.13632 -3.12351 0.01413 -0.00337 -3.13785 3.12474 -0.00974 0.00716 -3.14155 -3.13488 -0.00040 -0.01073 3.14006 3.12065 -0.01175 0.00745 3.13984 -3.13017 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.004321 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.888262e-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 R49 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 12 40 13 41 6 7 8 9 11 9 26 27 12 28 29 13 30 31 11 14 15 32 33 34 35 16 17 18 19 20 36 21 37 22 38 23 39 24 42 24 43 25 44 25 45 46 47 1.4144 1.4255 1.4748 0.9904 1.4757 0.9898 1.4706 1.4682 1.4683 1.325 1.4276 1.5099 1.1041 1.1079 1.5564 1.1122 1.1078 1.5513 1.1079 1.1059 1.4019 1.4665 1.4754 1.1021 1.1085 1.1084 1.1105 1.4226 1.4253 1.4222 1.4225 1.4102 1.0949 1.4103 1.0964 1.4107 1.0947 1.4102 1.0944 1.4152 1.0956 1.415 1.0957 1.4149 1.0959 1.4147 1.0958 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 13 6 6 7 9 4 4 4 9 9 26 4 4 4 12 12 28 4 4 4 13 13 30 1 1 5 1 1 11 5 5 10 2 2 2 7 7 32 3 3 3 8 8 34 10 10 16 11 11 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 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119.5593 120.0691 120.4509 119.5242 120.0249 120.4352 119.5569 120.0053 120.2846 119.7001 120.0149 119.5723 120.1788 120.2476 119.4247 120.2407 120.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 9 9 40 40 40 41 41 41 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 11 11 9 9 4 4 26 26 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 14 14 1 1 11 11 5 5 10 10 10 10 17 17 10 10 16 16 11 11 19 19 11 11 18 18 14 14 36 36 14 14 37 37 15 15 38 38 15 15 39 39 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 10 10 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 5 6 11 14 7 32 33 8 34 35 9 26 27 9 26 27 12 28 29 12 28 29 13 30 31 13 30 31 1 6 10 15 1 5 1 5 1 5 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 5 15 5 15 16 17 16 17 18 19 18 19 20 36 20 36 21 37 21 37 22 38 22 38 23 39 23 39 24 42 24 42 24 43 24 43 25 44 25 44 25 45 25 45 21 46 21 46 20 46 20 46 23 47 23 47 22 47 22 -0.6306 173.8726 0.0941 179.0028 69.8057 -170.9448 -54.1153 166.7637 -73.8291 46.6115 -93.9069 26.9903 144.6224 66.7345 -172.3684 -54.7363 74.1899 -48.3963 -163.853 -86.1288 151.285 35.8283 -93.4308 142.9911 26.343 67.0872 -56.4909 -173.1389 0.8854 -172.5857 -0.8031 176.8649 -80.6645 92.5919 157.9413 -28.8023 41.5942 -145.1494 176.1684 60.9868 -59.5953 -60.916 -176.0977 63.3203 53.9219 -61.2598 178.1582 161.1137 41.603 -78.8673 -74.731 165.7583 45.288 40.3535 -79.1573 160.3724 0.4208 -176.8466 -178.0892 4.6434 -145.3143 32.7858 33.1135 -148.7863 -152.8948 24.8573 24.1429 -158.105 178.8091 0.1074 0.7047 -177.997 -178.6317 1.4866 -0.4861 179.6322 178.8475 0.1695 1.0934 -177.5846 -179.1216 0.3852 -1.2825 178.2243 -0.3687 -179.5976 178.3318 -0.8971 -0.0699 179.9533 179.8109 -0.1659 -0.1543 -179.5699 178.5298 -0.8857 0.531 -179.6954 -178.9642 0.8094 -0.193 -179.7833 179.032 -0.5584 0.4122 -179.9978 -179.6111 -0.0211 -0.6154 179.9129 178.7976 -0.6742 0.4277 179.899 -179.3451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 AuxInfo=1/0/N:25,24,22,23,20,21,18,19,16,17,7,8,12,13,6,15,14,9,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47OOONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s1;s5s10;s2s7;s3s8;s10;s11;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s16;s17;s18;s19;s2;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.622191 0.000000 4.551111 6.308321 0.000000 3.086527 3.707255 3.657872 0.000000 2.271175 5.976146 6.038046 3.425256 0.000000 2.460277 4.468579 4.761903 1.496857 2.571832 0.000000 4.536251 2.424090 4.376215 1.493387 4.563783 2.472736 0.000000 3.082575 4.801479 2.340728 1.493865 4.275480 2.479406 2.486141 0.000000 1.414495 5.538473 5.022179 2.422539 1.322729 1.490047 3.707388 3.102839 0.000000 1.407538 7.594298 5.473482 4.258650 2.277913 3.629996 5.708466 4.330660 2.237270 0.000000 2.260859 7.260082 6.287909 4.413110 1.420473 3.677407 5.722217 4.909411 2.199914 1.387291 0.000000 5.242266 1.432788 5.381367 2.443986 4.611155 3.224794 1.541401 3.697214 4.163937 6.173288 5.857283 0.000000 3.927923 5.053517 1.444301 2.441595 4.971647 3.715871 3.189189 1.537473 4.039151 4.886396 5.432849 4.023071 0.000000 2.413403 8.856150 5.732338 5.358760 3.723754 4.858488 6.846282 5.081906 3.590509 1.452215 2.641199 7.438661 5.486915 0.000000 3.698641 8.221250 7.530590 5.721600 2.511117 5.019506 6.951385 6.290858 3.587308 2.586203 1.461856 6.858530 6.661204 3.396933 0.000000 3.646532 10.065389 7.106457 6.659119 4.524265 6.015964 8.131916 6.469256 4.667931 2.475597 3.233990 8.641424 6.879280 1.405910 3.457501 0.000000 2.838809 9.036610 4.902053 5.415362 4.655050 5.205128 6.887475 4.757564 4.197616 2.475791 3.793894 7.660401 4.993066 1.406308 4.673943 2.435031 0.000000 4.445923 9.157708 7.802948 6.580446 3.704053 6.086106 7.873188 6.952182 4.626027 3.152291 2.485083 7.779570 7.074237 3.452504 1.405637 3.257304 4.603387 0.000000 4.677015 8.458597 8.663519 6.396693 3.003164 5.530781 7.457426 7.190913 4.251690 3.749785 2.484073 7.193286 7.679451 4.648485 1.405452 4.562079 5.977932 2.432132 0.000000 4.785968 11.275551 7.690099 7.771763 5.894085 7.219596 9.259425 7.383933 5.940352 3.752500 4.609732 9.854566 7.692296 2.423588 4.750360 1.396327 2.800964 4.296732 5.833734 0.000000 4.206516 10.372284 5.726923 6.742178 5.995022 6.562615 8.193724 5.949744 5.580408 3.753319 5.017230 9.011171 6.073771 2.424937 5.693839 2.802981 1.396235 5.385673 6.992389 2.423563 0.000000 5.822495 10.200276 9.126507 7.869750 4.874341 7.357487 9.101121 8.311764 5.917339 4.520997 3.763587 8.868514 8.380431 4.715480 2.425259 4.241217 5.854862 1.396495 2.800094 5.066908 6.473247 0.000000 6.000285 9.580878 9.869761 7.717861 4.368204 6.907494 8.745971 8.512013 5.631095 4.954548 3.763180 8.361753 8.895594 5.646589 2.425409 5.305278 6.983106 2.800306 1.396732 6.416843 7.855391 2.421986 0.000000 5.012477 11.415943 7.094493 7.809916 6.518374 7.456026 9.289103 7.165070 6.323382 4.251042 5.349090 10.020873 7.348255 2.798827 5.726665 2.424114 2.422804 5.258371 6.932849 1.399093 1.398932 6.132877 7.611718 0.000000 6.483931 10.396747 10.079296 8.373363 5.144905 7.714422 9.494480 9.010444 6.340472 5.268489 4.263240 9.133343 9.209635 5.676086 2.801386 5.171589 6.932871 2.423828 2.423732 6.083446 7.631583 1.398867 1.398674 7.261732 0.000000 3.371986 4.018275 5.720790 2.150546 2.742374 1.119575 2.550488 3.425033 2.124729 4.349091 4.071271 2.904105 4.563902 5.685206 5.241993 6.729434 6.190124 6.436119 5.479138 8.005423 7.559924 7.600825 6.813442 8.369675 7.766746 0.000000 2.655281 5.129179 4.928236 2.199225 3.320567 1.115828 2.993820 2.675096 2.141212 3.947355 4.245659 4.041116 4.141811 4.993920 5.638233 6.122881 5.235294 6.709074 6.151718 7.238289 6.508207 8.005755 7.547059 7.406826 8.372938 1.795587 0.000000 4.914626 2.686247 5.104260 2.192951 4.954202 2.610382 1.108834 3.081468 4.050406 6.160022 6.181100 2.195269 4.073533 7.309119 7.439969 8.551013 7.394955 8.476544 7.831601 9.689185 8.690931 9.704607 9.149528 9.753734 10.008781 2.471935 2.803531 0.000000 5.174317 2.643969 3.908621 2.154484 5.484070 3.391299 1.113913 2.534124 4.559862 6.376178 6.532448 2.170714 2.890439 7.382211 7.781920 8.728159 7.225541 8.592230 8.394119 9.764587 8.455252 9.843071 9.671861 9.646496 10.334921 3.632430 3.770863 1.768661 0.000000 3.896994 4.962799 2.526267 2.198706 5.191127 3.049493 2.656339 1.110589 3.945288 5.226042 5.873145 4.099447 2.182574 5.888610 7.289817 7.262303 5.451012 7.991772 8.146860 8.104719 6.539749 9.362181 9.494726 7.794165 10.041753 3.899236 2.906999 2.960075 2.438958 0.000000 2.270640 5.769215 2.581080 2.157376 3.965262 2.543549 3.417146 1.116381 2.746831 3.526029 4.344143 4.569090 2.168405 4.115322 5.760997 5.497158 3.740928 6.372644 6.750538 6.358494 4.928004 7.762353 8.074500 6.123738 8.519369 3.642813 2.542695 3.878965 3.619437 1.777360 0.000000 5.373349 2.002272 5.096609 2.737796 4.749118 3.758933 2.206081 3.800025 4.413126 6.169047 5.846132 1.107291 3.701069 7.370080 6.754921 8.580644 7.535441 7.512803 7.194126 9.753597 8.853054 8.565274 8.288998 9.876602 8.919838 3.634033 4.679715 3.121590 2.509660 4.358683 4.678683 0.000000 5.049971 2.088634 6.069123 2.730941 3.998304 3.008439 2.215883 4.177674 3.788681 5.852525 5.332854 1.102534 4.676316 7.215829 6.228383 8.311326 7.636674 7.255961 6.390482 9.596932 9.022075 8.276141 7.532741 9.914456 8.402820 2.387241 3.908731 2.605099 3.113807 4.691679 4.859828 1.800838 0.000000 3.647821 5.400813 2.092982 2.741772 4.498859 3.854696 3.714395 2.202206 3.793609 4.334217 4.792975 4.234183 1.103836 4.926328 5.893560 6.269755 4.534557 6.177703 6.971013 7.102569 5.638899 7.443059 8.111368 6.835584 8.321761 4.680388 4.461955 4.683426 3.634973 3.110588 2.503396 3.732235 4.724519 0.000000 4.854589 4.413763 2.081649 2.731385 5.585952 4.189865 2.954082 2.212277 4.725888 5.821271 6.206265 3.610908 1.103452 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1.422197 3.341901 4.723527 0.000000 4.698654 6.348281 7.526280 6.244136 2.906827 5.457259 6.388230 6.954558 4.193947 3.826601 2.494164 5.493919 6.575699 4.817893 1.422458 4.880197 6.121866 2.447044 0.000000 4.832601 10.094728 6.530401 7.954390 5.989045 7.304945 8.995750 7.554008 6.004285 3.808270 4.714685 8.739944 6.867203 2.457179 4.945324 1.410217 2.828248 4.420510 6.194154 0.000000 4.231500 9.448897 4.650428 6.899418 6.050591 6.586880 8.059370 6.110418 5.611115 3.791534 5.086313 8.059217 5.400165 2.457774 5.828581 2.826503 1.410296 5.536849 7.209875 2.445748 0.000000 5.919327 7.962985 7.972301 7.962420 4.928170 7.422613 8.192750 8.236881 5.990173 4.610880 3.826275 7.132604 7.375286 4.854873 2.459413 4.430878 6.033126 1.410665 2.821051 5.318678 6.709111 0.000000 6.048651 7.201128 8.696526 7.563541 4.299046 6.840653 7.584797 8.259103 5.593740 5.057353 3.796592 6.537450 7.766120 5.857769 2.461308 5.679185 7.179241 2.824634 1.410163 6.860995 8.142539 2.443431 0.000000 5.057238 10.362881 5.988551 7.990570 6.606281 7.518875 9.111882 7.344312 6.380279 4.309872 5.450451 8.986479 6.616821 2.843722 5.910319 2.451398 2.452339 5.415708 7.247633 1.415201 1.415024 6.404428 8.010529 0.000000 6.570835 7.971852 8.902058 8.340667 5.146677 7.719185 8.416703 8.838459 6.367567 5.382403 4.323856 7.295083 8.126658 5.879823 2.849108 5.496932 7.148653 2.452395 2.449930 6.487266 7.931759 1.414941 1.414729 7.647532 0.000000 3.362960 4.454575 5.523623 2.103087 2.764557 1.104112 2.607653 3.433651 2.125462 4.376743 4.096556 3.335412 4.386223 5.713775 5.260335 6.798306 6.189598 6.535271 5.399780 8.069033 7.564181 7.675049 6.737034 8.410462 7.771235 0.000000 2.619505 5.656996 4.629384 2.113846 3.352077 1.107855 3.382114 2.757817 2.129261 3.968210 4.281534 4.355851 3.896451 5.005252 5.691549 6.193502 5.172779 6.797978 6.197087 7.290108 6.447083 8.099180 7.603023 7.406776 8.458414 1.789156 0.000000 4.950776 2.728887 5.639065 2.106452 4.232330 2.723425 1.112180 3.407185 3.799936 5.905516 5.536435 2.174829 4.298190 7.217783 6.516789 8.426112 7.491768 7.652670 6.600033 9.667707 8.868226 8.689573 7.781990 9.870739 8.757252 2.349859 3.502711 0.000000 5.171922 2.667442 4.587834 2.098727 4.962334 3.430039 1.107755 2.652630 4.379198 6.133052 6.010898 2.168128 3.332068 7.249317 7.031860 8.571917 7.233038 7.937008 7.388423 9.680863 8.523219 9.025645 8.550234 9.666251 9.312248 3.600031 4.108151 1.780222 0.000000 4.343119 4.865295 2.765317 2.115716 5.252263 3.369455 2.801434 1.107913 4.219333 5.500425 5.955412 3.871354 2.173758 6.238107 7.236614 7.656762 5.796119 7.969197 7.982758 8.528644 6.913801 9.253890 9.267101 8.211860 9.849889 4.138054 3.503815 3.608946 2.470202 0.000000 2.875593 5.675165 2.445742 2.097069 4.350564 2.576344 3.443550 1.105916 3.128552 4.154626 4.868240 4.365915 2.144945 4.787474 6.277923 6.188008 4.357200 7.020477 7.145488 7.038593 5.504419 8.389757 8.495396 6.755746 9.055435 3.609063 2.387214 4.153611 3.661452 1.781928 0.000000 4.472983 2.047897 4.235612 2.883088 3.793734 3.749992 2.204837 3.259686 3.771557 4.873500 4.489351 1.102129 2.814707 5.976377 5.168821 7.145351 6.194486 5.855435 5.596792 8.283586 7.483424 6.812737 6.595084 8.437889 7.153624 4.050418 4.734300 3.100351 2.522062 3.713505 4.231300 0.000000 4.176945 2.145480 5.341496 2.877035 2.719298 3.091495 2.210432 3.888235 3.038405 4.539930 3.781259 1.108505 3.895510 5.897427 4.394422 6.927411 6.459829 5.419156 4.459049 8.227908 7.840473 6.318954 5.521828 8.634684 6.374076 2.972639 4.198286 2.546229 3.100859 4.550759 4.648851 1.793269 0.000000 2.583128 4.602434 2.133273 2.732625 3.316499 3.229608 3.400004 2.197605 2.786347 3.049149 3.443158 3.266035 1.108384 3.783481 4.528061 5.117247 3.675572 5.009410 5.520748 6.083563 4.938736 6.282758 6.698778 6.015860 7.035766 4.124008 3.806779 4.393331 3.793963 3.087995 2.617219 2.627676 3.410016 0.000000 4.255185 4.129670 2.137117 3.005980 4.785714 4.136031 3.181840 2.206080 4.230425 4.851780 5.133369 3.167149 1.110466 5.512396 6.098776 6.843599 5.175056 6.526534 6.954816 7.705123 6.277687 7.681507 8.050296 7.466277 8.383551 4.910907 4.717318 4.292632 3.020606 2.435075 3.062991 2.347053 3.841575 1.803054 0.000000 4.028440 8.884985 6.710033 7.116536 4.429874 6.258329 7.991118 7.114845 4.807974 2.749193 3.108108 7.590204 6.570047 2.184124 3.078035 1.094903 3.448899 2.838138 4.159116 2.173955 3.921120 3.779205 4.847834 3.441605 4.693857 6.797979 6.428429 8.508080 8.843342 8.195153 6.757713 7.322908 6.869870 5.593416 7.360078 0.000000 2.559994 7.496596 2.739700 4.765674 4.570895 4.630124 5.942578 3.931950 3.871431 2.704366 4.010033 6.087075 3.316891 2.185012 5.127526 3.448348 1.096398 5.260136 6.434478 3.924643 2.179681 6.619863 7.585567 3.446575 7.672764 5.674168 4.561862 6.776753 6.367661 4.765881 3.381348 5.561244 5.994597 2.948217 4.294427 4.354833 0.000000 4.324555 7.485105 6.065374 6.697266 4.120990 6.253231 7.205424 6.668822 4.799862 2.965028 2.777949 6.390068 5.714862 2.895368 2.185649 2.727350 3.921776 1.094691 3.442941 3.652111 4.611447 2.170173 3.918994 4.503991 3.439563 6.785077 6.792586 7.875682 7.952982 7.686748 6.690070 5.903163 5.755693 4.654639 6.175784 2.553313 4.523439 0.000000 4.603041 5.943975 7.610033 5.791880 2.547158 4.905329 5.882753 6.692591 3.825771 4.031551 2.675552 5.116724 6.548802 5.220511 2.169501 5.447955 6.482110 3.432638 1.094363 6.820577 7.668809 3.915189 2.183569 7.821659 3.446376 4.662773 5.653241 5.932395 6.936173 7.691152 6.896637 5.428718 4.023495 5.569115 6.941166 4.770210 6.673759 4.340190 0.000000 6.395532 0.990363 6.857793 4.129287 5.016150 4.738267 2.746330 5.175155 5.206825 6.901392 6.145644 2.026039 5.398886 8.240945 6.622700 9.301611 8.687766 7.598489 6.430914 10.587051 10.054947 8.312699 7.265743 10.932705 8.173166 4.327200 5.744187 2.569505 3.050974 5.384300 6.123798 2.876571 2.379543 5.290829 4.966996 9.238735 8.096391 7.984867 5.883300 0.000000 4.377353 6.406000 0.989850 4.543421 5.725762 5.296818 5.242751 3.283755 5.055124 4.762721 5.563814 5.314819 2.034461 4.769562 6.543538 6.030430 3.908194 6.622022 7.723675 6.508120 4.621659 7.841454 8.791861 5.908512 8.852682 6.306123 5.530127 6.313700 5.168853 3.578201 3.422308 4.467936 5.739142 2.496157 2.336269 6.827392 3.013518 5.923746 7.929495 7.232429 0.000000 5.788164 10.962417 7.614573 8.947285 6.746007 8.228418 9.956289 8.611388 6.883363 4.689020 5.424197 9.636744 7.922664 3.446663 5.425639 2.171065 3.923809 4.774462 6.557435 1.095619 3.440352 5.430513 7.045980 2.181039 6.551540 8.928297 8.221060 10.591709 10.679283 9.601310 8.102047 9.201295 9.058351 7.101422 8.736770 2.496262 5.020197 4.109115 7.247791 11.426644 7.562814 0.000000 4.882206 9.884194 4.538057 7.225611 6.843532 7.071382 8.410436 6.252490 6.267514 4.665404 5.991279 8.515424 5.545677 3.447779 6.807194 3.922165 2.170801 6.520799 8.196959 3.440174 1.095673 7.692268 9.154228 2.180450 8.938880 8.106852 6.859038 9.265596 8.750661 6.917875 5.608375 7.886472 8.424263 5.289212 6.388339 5.016731 2.503314 5.562254 8.624399 10.536320 4.453454 4.348362 0.000000 6.657107 8.745226 8.388878 8.777266 5.889388 8.314826 9.026057 8.919307 6.871832 5.300403 4.709089 7.939697 7.928396 5.290191 3.448377 4.724875 6.342802 2.171637 3.916808 5.357515 6.824184 1.095855 3.438325 6.391325 2.180316 8.641593 8.965629 9.594620 9.797610 9.912317 9.058891 7.509339 7.202670 6.864865 8.199705 4.177149 6.998844 2.490504 5.010833 9.164216 8.143590 5.348200 7.765352 0.000000 6.860533 7.484587 9.586119 8.127964 4.936182 7.374686 8.029180 8.958211 6.249746 5.980362 4.666006 6.973896 8.569608 6.861402 3.450624 6.688682 8.194876 3.920380 2.172658 7.878608 9.187853 3.438392 1.095766 9.055021 2.180153 7.116494 8.156355 8.094503 9.011436 9.937094 9.233764 7.160528 5.928108 7.534932 8.810631 5.814331 8.566657 5.014688 2.513988 7.420024 9.720770 8.024789 10.202678 4.346973 0.000000 6.120277 11.395567 6.774850 9.004037 7.701630 8.564677 10.141009 8.282115 7.460488 5.405444 6.534415 10.029264 7.532324 3.939331 6.929967 3.443639 3.444775 6.336194 8.254407 2.182208 2.182786 7.214685 8.943273 1.095609 8.485819 9.472466 8.406084 10.918749 10.654218 9.096586 7.662608 9.444096 9.705822 6.995765 8.357083 4.345367 4.351542 5.402529 8.863446 11.988765 6.627354 2.514933 2.515174 7.079425 9.987744 0.000000 7.665328 8.764958 9.914272 9.382142 6.212255 8.781379 9.387865 9.891356 7.449819 6.463289 5.419460 8.201937 9.143542 6.892458 3.944757 6.409542 8.144701 3.444913 3.443589 7.291040 8.851166 2.182673 2.183464 8.475654 1.095652 8.792752 9.535727 9.705675 10.266583 10.887220 10.134518 8.057712 7.291938 8.061345 9.346057 5.582573 8.701363 4.342621 4.354804 8.943317 9.816816 7.238710 9.854536 2.514791 2.516184 9.247777 0.000000 0.2364756 0.1706527 0.1128222 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= 279 279 279 280 281 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 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= 18915 NPrTT= 96732 LenC2= 16220 LenP2D= 50093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.58D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1108.61071611253 -1108.68469548019 -0.073979367660 -1108.92992827762 -0.245232797434 -1108.94620770244 -0.016279424817 -1108.98813678795 -0.041929085512 -1108.99207539612 -0.003938608168 -1108.99234192106 -0.000266524940 -1108.99237685292 -0.000034931857 -1108.99238410885 -0.000007255936 -1108.99248662613 -0.000102517277 -1108.99249629862 -0.000009672493 -1108.99249403177 0.000002266854 -1108.99249670570 -0.000002673928 -1108.99249672068 -0.000000014985 -1108.99249672117 -0.000000000487 -1108.99249672124 -0.000000000070 -1108.99249672132 -0.000000000085 -1108.99249672 17 1.104420717375e+03 -6.763591065690e+03 2.461099692355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. 6.05982380e-01 3.93944454e-01 1.71749794e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004185643 0.000506344 -0.000704784 -0.026325118 -0.012410885 0.002336293 0.003039834 0.020015288 0.007548260 -0.006567023 0.022221498 -0.010205869 -0.005263653 -0.001715870 -0.005603293 -0.003906596 -0.011969777 -0.006266480 0.007982869 -0.011690771 0.011868889 0.008448001 -0.011935979 0.004217594 0.004577474 0.002286525 -0.006720744 0.003291464 0.003047764 0.005368810 -0.007076137 0.002239242 -0.003665248 0.000207331 0.002835016 0.007442281 0.001868762 0.007792633 -0.002930429 -0.003856430 -0.006948629 -0.005821627 -0.006039930 0.007359693 0.002209255 0.005908137 -0.003589717 -0.004921673 -0.008216844 0.003036108 0.002918575 0.001592464 0.000981281 0.006164894 -0.005926834 0.000584597 -0.006594465 0.009446472 -0.002358339 -0.003540718 -0.004142492 0.005894395 0.007076507 0.005602003 -0.001293348 0.008635271 -0.000233060 -0.004465927 -0.008920789 0.007999443 0.005728740 0.006993345 0.007681706 -0.007981841 -0.001612925 0.004072666 0.003365591 0.009104578 -0.001458280 0.000038292 0.002186925 0.001623466 0.002417409 -0.005124005 0.005162923 -0.003523532 -0.002384451 -0.003640533 -0.001504280 -0.000964746 -0.007761297 -0.005984468 0.000901639 0.005949461 0.005846477 -0.002470683 0.007827644 0.000633286 -0.000769599 0.000845528 -0.004806246 -0.006817095 -0.003331522 -0.005504590 -0.005747194 0.000602237 -0.000550787 -0.001686337 -0.002213912 0.000104801 0.000568874 -0.000581542 0.001194757 0.002856450 -0.002013176 0.001519121 -0.001080947 -0.003139723 0.004430478 -0.010707355 -0.000478181 -0.002793441 0.013182700 0.004104180 -0.000204449 -0.001165780 -0.001261584 0.002383900 0.003187841 0.002675538 -0.001403706 0.003750443 0.000440144 -0.002239347 -0.004083064 0.003173967 0.002241131 0.002551971 0.003495797 -0.003828438 -0.000561100 0.026325118 0.006170893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1109.00831582643 -1109.00833551719 -0.000019690761 -1109.00833540648 0.000000110714 -1109.00833565719 -0.000000250709 -1109.00833566961 -0.000000012425 -1109.00833567721 -0.000000007599 -1109.00833567769 -0.000000000482 -1109.00833567780 -0.000000000107 -1109.00833567772 0.000000000074 -1109.00833568 9 1.103572680387e+03 -6.853372435518e+03 2.506437242521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836196 -18.765059 -18.755762 -14.009254 -13.999005 -9.989116 -9.972733 -9.948528 -9.947986 -9.943323 -9.932970 -9.932440 -9.926231 -9.924096 -9.923842 -9.914441 -9.913811 -9.913514 -9.912237 -9.910267 -9.908461 -9.908052 -9.907659 -9.907094 -9.903877 -1.036976 -0.928175 -0.920137 -0.855534 -0.845569 -0.789067 -0.778183 -0.735914 -0.694619 -0.689011 -0.684446 -0.681407 -0.675382 -0.652230 -0.617631 -0.588042 -0.569130 -0.563389 -0.551642 -0.546384 -0.530292 -0.522794 -0.508593 -0.484697 -0.469316 -0.464233 -0.450202 -0.443330 -0.438019 -0.427486 -0.421188 -0.416010 -0.406971 -0.401766 -0.397004 -0.395773 -0.389845 -0.383468 -0.378993 -0.377219 -0.372496 -0.360741 -0.351650 -0.348945 -0.336800 -0.334568 -0.332981 -0.320902 -0.316784 -0.313611 -0.309855 -0.305606 -0.300888 -0.289136 -0.285543 -0.273112 -0.262395 -0.241300 -0.235143 -0.232254 -0.226534 -0.223901 -0.220240 -0.193947 -0.163994 -0.081260 -0.046464 -0.045160 -0.035280 -0.028694 0.024355 0.028971 0.040011 0.057432 0.082111 0.086339 0.090089 0.096098 0.098827 0.102167 0.109542 0.114843 0.120315 0.125656 0.126434 0.131332 0.133646 0.135895 0.137894 0.139018 0.140950 0.143256 0.144071 0.155106 0.162507 0.164513 0.168287 0.175843 0.185556 0.192496 0.193384 0.197035 0.200744 0.204739 0.212840 0.214603 0.217086 0.219683 0.226299 0.233136 0.243016 0.248180 0.259391 0.263014 0.266498 0.270638 0.276505 0.281132 0.286282 0.291081 0.299508 0.305317 0.310453 0.315604 0.322485 0.326883 0.329824 0.333421 0.336665 0.342441 0.348624 0.353403 0.360866 0.363051 0.367608 0.368896 0.372933 0.376387 0.379052 0.383022 0.384085 0.389873 0.392389 0.394118 0.398050 0.401303 0.405243 0.412180 0.415819 0.419501 0.427322 0.433676 0.436220 0.441048 0.446460 0.453019 0.465123 0.475883 0.485384 0.491291 0.500851 0.501979 0.513841 0.520666 0.525900 0.547543 0.562878 0.564205 0.579170 0.595059 0.601503 0.605655 0.618462 0.635019 0.636399 0.639748 0.645735 0.654714 0.667664 0.676107 0.684834 0.699127 0.701188 0.715973 0.728254 0.731126 0.742963 0.764327 0.784240 0.797647 0.806131 0.822259 0.836238 0.846260 0.859530 0.872557 0.877479 0.894540 0.909020 0.909879 0.912817 0.916383 0.940673 0.946274 0.958050 0.960493 0.980602 0.987096 0.998093 1.002456 1.010718 1.017069 1.034930 1.043360 1.052031 1.076763 1.091276 1.095056 1.115556 1.119211 1.126646 1.134603 1.146743 1.164498 1.176262 1.185693 1.196158 1.197623 1.260771 1.261975 1.275221 1.289710 1.310816 1.337436 1.348629 1.415809 1.429032 1.452349 1.493960 1.496695 1.523102 1.645787 1.685755 1.772595 22.289134 22.417004 22.431855 22.475477 22.487694 22.513565 22.546376 22.558460 22.573699 22.577245 22.601605 22.639294 22.646259 22.648783 22.679570 22.687781 22.698101 22.746875 22.775828 22.782002 31.506453 31.553258 41.472889 41.500598 41.528652 29.114633 29.119206 29.119165 22.045493 22.049599 15.954013 15.953515 15.957461 15.953127 15.959688 15.959438 15.953865 15.958562 15.958347 15.953885 15.954198 15.955706 15.956153 15.955639 15.954164 15.955499 15.955918 15.954410 15.955740 15.954268 2.371350 2.548485 2.541851 2.148878 1.825042 1.517377 1.520159 1.669230 1.618853 1.597799 1.567997 1.608799 1.613078 1.744197 1.709823 1.673616 1.599728 1.508379 1.552590 1.483224 1.605117 1.547680 1.572871 1.135591 1.331582 1.179515 1.508764 1.222925 1.394232 1.433312 1.472668 1.440764 1.391689 1.452972 1.265437 1.373772 1.369084 1.400324 1.252449 1.345005 1.223267 1.383910 1.588678 1.809481 1.294740 1.080479 1.110936 1.366618 1.442228 1.358765 1.465290 1.414751 1.397739 1.758167 1.967804 1.913044 1.301246 1.919234 1.228894 1.276011 1.208814 2.139417 2.204338 1.362337 1.892252 1.601161 1.604322 1.472259 1.440483 1.711878 1.551804 1.765903 1.464813 1.696095 1.188594 1.689986 1.644534 1.434373 1.414988 1.534476 1.411389 1.491015 1.471360 1.334454 1.668357 1.189868 1.310082 1.220809 1.516413 1.529226 1.312503 1.455339 1.376880 1.455574 1.417448 1.393119 1.817071 1.428040 1.403122 1.475362 1.297734 1.470046 1.487640 1.400530 1.670773 1.498106 1.082054 1.252313 1.304424 1.479775 1.539197 1.429437 1.354739 1.438141 1.352496 1.720655 1.603704 1.386290 1.454194 1.384608 1.451965 1.646481 1.501224 1.647934 1.939757 1.490243 1.535623 1.453006 1.485087 1.761273 1.856914 1.750003 1.645281 1.662272 1.880858 1.760797 1.905848 1.681167 1.978045 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85917 0.95684 0.92109 1.05239 1.20214 1.15472 0.24658 0.37627 0.36455 1.13237 0.85948 0.94768 0.90944 1.17175 1.18768 1.07040 0.41608 0.44928 0.29642 1.13236 0.85949 0.94378 0.92323 1.30618 1.11684 1.00823 0.50386 0.42723 0.24421 1.15914 0.83130 0.81075 0.66419 1.04261 1.08362 0.94889 0.21389 0.23031 0.09605 1.15981 0.83020 0.88687 0.78542 0.92280 1.01544 0.97251 0.10242 0.15891 0.28869 1.17426 0.81419 0.72771 0.69898 0.82534 0.95300 0.88391 0.06452 0.21887 0.14708 1.17436 0.81422 0.73685 0.61295 0.86372 0.81954 0.94320 0.16318 0.05521 0.20346 1.17433 0.81423 0.73524 0.61681 0.94903 0.88978 0.79701 0.21534 0.14289 0.03484 1.17454 0.81390 0.79541 0.30616 0.87541 0.83515 0.78223 -0.05634 0.10163 0.16163 1.17439 0.81373 0.76209 0.41883 0.79027 0.84893 0.90265 0.01131 0.02783 0.10801 1.17432 0.81384 0.75330 0.46365 0.84392 0.91538 0.83594 0.03359 -0.00117 0.19187 1.17445 0.81422 0.74712 0.60837 0.82375 0.78785 0.96348 0.09831 0.05894 0.25855 1.17446 0.81420 0.74798 0.62334 0.92154 0.84498 0.80249 0.18354 0.12192 0.08843 1.17432 0.81385 0.75139 0.46414 0.91144 0.83878 0.86564 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0.25237 0.51983 0.26585 0.51311 0.25099 0.51746 0.26358 0.51717 0.28112 0.51481 0.22162 0.50972 0.19985 0.51600 0.22755 0.51290 0.22221 0.49112 0.17574 0.48891 0.16517 0.51576 0.25291 0.51571 0.25303 0.51617 0.25578 0.51614 0.25703 0.51571 0.25311 0.51594 0.25478 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.266170 -0.440581 -0.465428 -0.080757 -0.123081 -0.507869 -0.386701 -0.369497 0.210286 0.141960 -0.024635 -0.335034 -0.322901 0.300940 0.328002 -0.400106 -0.393835 -0.397993 -0.389067 -0.232951 -0.241165 -0.239699 -0.238620 -0.243451 -0.246544 0.232641 0.240856 0.194710 0.226382 0.230310 0.236790 0.214323 0.235906 0.218957 0.201706 0.263569 0.290431 0.256441 0.264891 0.333140 0.345924 0.231330 0.231261 0.228045 0.226825 0.231183 0.229278 0.00000 5.24195342e-01 2.27608811e-02 8.49670259e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3324 0.0579 0.2160 1.3510 -141.0342 -153.1066 -132.2401 -6.4923 11.1813 4.4391 1.0928 -10.9797 9.8869 -6.4923 11.1813 4.4391 139.6422 -37.0650 19.8620 86.6579 14.4792 -17.5991 -1.9938 -12.1481 -23.8601 10.1993 -6962.3159 -3724.4020 -2043.1021 159.8337 5.3693 50.2267 -802.2825 -279.9039 -783.9419 -1851.2300 -1380.7492 -881.4214 -177.8324 -11.8372 193.2113 0 -1109.0083357 4.342E-9 1.624E-5 0.8124438,-8.1631083,7.3506645,-4.8268295,8.3130484,3.3003822 C01 [X(C20H22N2O3)] 0.5241953 0.0227609 0.084967 @ -0.000003333 -0.000047531 -0.000060362 -0.000010597 -0.000020155 -0.000019553 0.000007787 -0.000016960 0.000023142 -0.000048025 -0.000001702 -0.000030022 0.000017872 -0.000002878 -0.000004920 0.000026873 0.000010398 -0.000025520 -0.000006212 0.000000931 0.000020766 -0.000014334 -0.000031774 0.000022776 0.000003022 0.000035573 0.000075560 0.000004125 -0.000006991 0.000043903 -0.000001681 0.000009691 -0.000015510 0.000041706 0.000050746 -0.000010326 -0.000019954 -0.000006556 -0.000029338 -0.000007064 0.000017567 -0.000017246 -0.000006418 -0.000013331 0.000007569 0.000005725 -0.000007491 0.000002431 0.000002963 0.000001248 0.000002837 -0.000000302 0.000002711 0.000004015 0.000007408 0.000011238 0.000003578 -0.000003406 0.000005253 0.000002142 0.000006811 -0.000002365 -0.000000387 -0.000003557 -0.000005367 -0.000005641 0.000002778 -0.000001443 0.000001098 -0.000006515 -0.000002862 -0.000001561 -0.000001803 0.000005131 0.000004275 0.000007140 0.000011282 -0.000013315 -0.000018114 0.000000647 -0.000017660 -0.000008240 -0.000009123 0.000000541 -0.000007539 -0.000010626 -0.000005717 0.000020521 0.000003693 -0.000019907 0.000016791 0.000021358 0.000017201 -0.000004016 -0.000009954 0.000000433 -0.000003931 -0.000011665 0.000010701 -0.000005118 0.000002706 0.000012539 0.000020717 0.000005768 0.000007087 -0.000002026 0.000003360 0.000005457 0.000008809 -0.000006664 0.000001103 0.000001931 -0.000002953 -0.000006667 0.000004450 -0.000003920 0.000001900 -0.000016710 -0.000004891 0.000005285 -0.000000616 0.000022608 0.000006696 -0.000003809 0.000001216 0.000003896 0.000001769 -0.000002318 -0.000003728 -0.000002382 0.000001661 -0.000003985 0.000002198 0.000001940 0.000006669 -0.000003048 -0.000002743 -0.000002868 -0.000002643 0.000005533 0.000000632 316.2255999999998 AuxInfo=1/0/N:25,24,22,23,20,21,18,19,16,17,7,8,12,13,6,15,14,9,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47OOONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s1;s5s10;s2s7;s3s8;s10;s11;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s16;s17;s18;s19;s2;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000208528 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:25,24,22,23,20,21,18,19,16,17,7,8,12,13,6,15,14,9,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47OOONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s1;s5s10;s2s7;s3s8;s10;s11;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s16;s17;s18;s19;s2;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9316.inp" -scrdir="/scratch/" chk=000208528-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208528 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000057 0.067933 0.025310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.236171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2134.3542044581 294 688 294 90 90 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 0 316.2255999999998 AuxInfo=1/0/N:25,24,22,23,20,21,18,19,16,17,7,8,12,13,6,15,14,9,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47OOONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s1;s5s10;s2s7;s3s8;s10;s11;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s16;s17;s18;s19;s2;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041148 0.000000 3.770753 6.111567 0.000000 3.232682 3.838149 3.751061 0.000000 2.275797 4.857647 5.250654 3.449645 0.000000 2.485716 4.634932 4.486888 1.470641 2.580906 0.000000 4.391838 2.490906 4.617800 1.468223 3.933777 2.534329 0.000000 3.254209 4.663564 2.414832 1.468298 4.210808 2.520978 2.540302 0.000000 1.414350 4.996777 4.409254 2.513641 1.325031 1.509945 3.424917 3.161348 0.000000 1.425522 6.507070 4.421498 4.384225 2.302002 3.672932 5.316240 4.404196 2.259780 0.000000 2.269693 5.851026 5.258448 4.469604 1.427588 3.698031 5.075326 4.863822 2.207174 1.401878 0.000000 4.572643 1.474788 4.926280 2.579670 3.579405 3.311382 1.556395 3.427113 3.577387 5.104378 4.574448 0.000000 3.279575 4.674486 1.475730 2.566470 4.207973 3.458041 3.241976 1.551325 3.464318 4.003810 4.492795 3.452332 0.000000 2.437254 7.764622 4.586858 5.510052 3.763849 4.907526 6.543509 5.207971 3.620317 1.466514 2.681077 6.364476 4.624201 0.000000 3.727485 6.353392 6.401137 5.731792 2.504174 5.027758 6.097858 6.173516 3.593688 2.627144 1.475445 5.289905 5.625478 3.485153 0.000000 3.689840 8.864592 5.943893 6.832349 4.609403 6.105004 7.810686 6.617312 4.728787 2.520781 3.324988 7.513505 6.006855 1.422609 3.626265 0.000000 2.855947 8.117218 3.771197 5.563850 4.689834 5.222282 6.706197 4.897974 4.217472 2.496273 3.835672 6.705198 4.243542 1.425281 4.763989 2.455380 0.000000 4.531208 7.205439 6.676761 6.724164 3.778143 6.173119 7.102714 6.929816 4.711439 3.212959 2.540625 6.194223 6.110722 3.528537 1.422197 3.341901 4.723527 0.000000 4.698653 6.348281 7.526279 6.244136 2.906826 5.457259 6.388230 6.954558 4.193947 3.826600 2.494165 5.493918 6.575699 4.817893 1.422458 4.880197 6.121866 2.447043 0.000000 4.832602 10.094728 6.530402 7.954390 5.989045 7.304945 8.995749 7.554008 6.004285 3.808270 4.714685 8.739944 6.867203 2.457179 4.945324 1.410217 2.828247 4.420510 6.194153 0.000000 4.231501 9.448897 4.650428 6.899419 6.050592 6.586880 8.059370 6.110418 5.611115 3.791534 5.086313 8.059217 5.400165 2.457774 5.828581 2.826503 1.410295 5.536849 7.209875 2.445748 0.000000 5.919327 7.962986 7.972301 7.962420 4.928170 7.422613 8.192750 8.236881 5.990173 4.610880 3.826276 7.132604 7.375286 4.854873 2.459414 4.430878 6.033126 1.410665 2.821051 5.318678 6.709110 0.000000 6.048652 7.201129 8.696526 7.563542 4.299046 6.840653 7.584798 8.259104 5.593741 5.057353 3.796593 6.537450 7.766120 5.857770 2.461309 5.679185 7.179241 2.824634 1.410164 6.860995 8.142539 2.443432 0.000000 5.057238 10.362880 5.988551 7.990570 6.606280 7.518874 9.111881 7.344312 6.380279 4.309872 5.450450 8.986478 6.616821 2.843721 5.910319 2.451398 2.452338 5.415708 7.247633 1.415201 1.415023 6.404428 8.010529 0.000000 6.570835 7.971852 8.902058 8.340668 5.146677 7.719185 8.416703 8.838459 6.367568 5.382404 4.323857 7.295083 8.126658 5.879824 2.849109 5.496932 7.148653 2.452395 2.449930 6.487266 7.931759 1.414941 1.414729 7.647532 0.000000 3.362960 4.454575 5.523622 2.103086 2.764557 1.104111 2.607653 3.433651 2.125461 4.376742 4.096556 3.335411 4.386223 5.713775 5.260334 6.798306 6.189598 6.535271 5.399780 8.069033 7.564181 7.675049 6.737034 8.410461 7.771235 0.000000 2.619504 5.656995 4.629384 2.113847 3.352076 1.107855 3.382114 2.757818 2.129260 3.968210 4.281534 4.355851 3.896451 5.005252 5.691548 6.193501 5.172780 6.797978 6.197086 7.290108 6.447083 8.099180 7.603024 7.406775 8.458414 1.789155 0.000000 4.950775 2.728887 5.639065 2.106452 4.232330 2.723425 1.112181 3.407184 3.799937 5.905515 5.536436 2.174829 4.298190 7.217783 6.516789 8.426112 7.491769 7.652670 6.600034 9.667707 8.868226 8.689573 7.781992 9.870738 8.757253 2.349859 3.502711 0.000000 5.171921 2.667442 4.587833 2.098726 4.962334 3.430040 1.107755 2.652630 4.379198 6.133052 6.010898 2.168129 3.332068 7.249317 7.031860 8.571916 7.233038 7.937007 7.388423 9.680863 8.523219 9.025645 8.550234 9.666250 9.312248 3.600031 4.108151 1.780222 0.000000 4.343119 4.865294 2.765317 2.115716 5.252262 3.369455 2.801434 1.107913 4.219332 5.500425 5.955412 3.871354 2.173758 6.238107 7.236613 7.656761 5.796119 7.969197 7.982758 8.528644 6.913800 9.253890 9.267102 8.211859 9.849889 4.138054 3.503815 3.608945 2.470202 0.000000 2.875593 5.675164 2.445742 2.097069 4.350564 2.576345 3.443549 1.105916 3.128551 4.154626 4.868240 4.365914 2.144944 4.787474 6.277923 6.188008 4.357201 7.020477 7.145488 7.038593 5.504420 8.389757 8.495397 6.755746 9.055435 3.609063 2.387215 4.153610 3.661452 1.781928 0.000000 4.472983 2.047896 4.235612 2.883088 3.793735 3.749992 2.204837 3.259685 3.771558 4.873500 4.489351 1.102130 2.814706 5.976378 5.168821 7.145351 6.194486 5.855436 5.596793 8.283587 7.483424 6.812738 6.595085 8.437889 7.153625 4.050417 4.734300 3.100352 2.522061 3.713505 4.231299 0.000000 4.176944 2.145480 5.341495 2.877034 2.719298 3.091494 2.210432 3.888234 3.038405 4.539929 3.781260 1.108504 3.895509 5.897427 4.394422 6.927410 6.459829 5.419156 4.459050 8.227908 7.840473 6.318955 5.521829 8.634683 6.374076 2.972638 4.198285 2.546229 3.100858 4.550759 4.648850 1.793269 0.000000 2.583128 4.602434 2.133273 2.732626 3.316499 3.229609 3.400004 2.197606 2.786348 3.049149 3.443158 3.266035 1.108384 3.783481 4.528061 5.117246 3.675572 5.009410 5.520748 6.083562 4.938735 6.282758 6.698779 6.015859 7.035766 4.124008 3.806780 4.393332 3.793964 3.087995 2.617219 2.627676 3.410016 0.000000 4.255186 4.129670 2.137117 3.005980 4.785714 4.136032 3.181840 2.206080 4.230426 4.851780 5.133369 3.167150 1.110467 5.512396 6.098776 6.843599 5.175056 6.526534 6.954816 7.705123 6.277687 7.681507 8.050296 7.466277 8.383551 4.910907 4.717319 4.292632 3.020606 2.435075 3.062991 2.347053 3.841574 1.803054 0.000000 4.028440 8.884984 6.710032 7.116536 4.429874 6.258329 7.991118 7.114844 4.807974 2.749193 3.108108 7.590204 6.570047 2.184123 3.078035 1.094902 3.448898 2.838138 4.159116 2.173954 3.921120 3.779205 4.847835 3.441604 4.693858 6.797979 6.428429 8.508080 8.843342 8.195152 6.757713 7.322908 6.869870 5.593415 7.360078 0.000000 2.559994 7.496596 2.739699 4.765674 4.570895 4.630124 5.942577 3.931950 3.871431 2.704366 4.010032 6.087075 3.316891 2.185011 5.127526 3.448348 1.096399 5.260137 6.434478 3.924644 2.179682 6.619864 7.585567 3.446575 7.672765 5.674167 4.561862 6.776752 6.367661 4.765880 3.381348 5.561244 5.994597 2.948216 4.294426 4.354832 0.000000 4.324555 7.485105 6.065374 6.697266 4.120990 6.253231 7.205425 6.668823 4.799863 2.965028 2.777948 6.390068 5.714862 2.895368 2.185650 2.727349 3.921776 1.094691 3.442941 3.652111 4.611447 2.170173 3.918994 4.503990 3.439563 6.785077 6.792586 7.875682 7.952982 7.686748 6.690070 5.903164 5.755693 4.654639 6.175784 2.553312 4.523440 0.000000 4.603040 5.943974 7.610032 5.791880 2.547157 4.905328 5.882752 6.692591 3.825771 4.031551 2.675552 5.116723 6.548802 5.220512 2.169501 5.447955 6.482110 3.432637 1.094362 6.820577 7.668809 3.915188 2.183569 7.821658 3.446376 4.662773 5.653240 5.932395 6.936172 7.691151 6.896637 5.428718 4.023495 5.569114 6.941166 4.770210 6.673758 4.340190 0.000000 6.395531 0.990364 6.857793 4.129287 5.016150 4.738267 2.746330 5.175155 5.206825 6.901392 6.145644 2.026040 5.398886 8.240945 6.622700 9.301611 8.687766 7.598490 6.430914 10.587051 10.054948 8.312699 7.265743 10.932705 8.173166 4.327200 5.744187 2.569505 3.050974 5.384300 6.123798 2.876572 2.379543 5.290830 4.966996 9.238735 8.096391 7.984867 5.883300 0.000000 4.377354 6.406000 0.989850 4.543421 5.725763 5.296819 5.242751 3.283755 5.055124 4.762722 5.563815 5.314819 2.034461 4.769562 6.543539 6.030431 3.908195 6.622023 7.723675 6.508121 4.621660 7.841455 8.791862 5.908513 8.852682 6.306123 5.530128 6.313700 5.168853 3.578201 3.422308 4.467936 5.739142 2.496157 2.336269 6.827392 3.013519 5.923747 7.929495 7.232430 0.000000 5.788164 10.962417 7.614573 8.947285 6.746007 8.228417 9.956289 8.611387 6.883362 4.689020 5.424196 9.636743 7.922664 3.446663 5.425639 2.171065 3.923809 4.774462 6.557435 1.095618 3.440352 5.430513 7.045981 2.181039 6.551541 8.928296 8.221059 10.591709 10.679282 9.601310 8.102046 9.201295 9.058351 7.101422 8.736770 2.496262 5.020197 4.109115 7.247791 11.426644 7.562815 0.000000 4.882207 9.884194 4.538057 7.225611 6.843532 7.071383 8.410436 6.252490 6.267515 4.665405 5.991279 8.515425 5.545677 3.447779 6.807194 3.922166 2.170801 6.520800 8.196959 3.440174 1.095673 7.692269 9.154229 2.180450 8.938881 8.106852 6.859039 9.265596 8.750661 6.917875 5.608375 7.886472 8.424264 5.289212 6.388339 5.016731 2.503315 5.562255 8.624400 10.536321 4.453454 4.348362 0.000000 6.657107 8.745226 8.388878 8.777266 5.889388 8.314826 9.026057 8.919308 6.871832 5.300403 4.709090 7.939697 7.928397 5.290191 3.448377 4.724874 6.342801 2.171636 3.916808 5.357515 6.824184 1.095855 3.438325 6.391324 2.180316 8.641592 8.965629 9.594621 9.797610 9.912317 9.058891 7.509340 7.202671 6.864865 8.199705 4.177149 6.998844 2.490504 5.010833 9.164217 8.143591 5.348201 7.765353 0.000000 6.860533 7.484587 9.586119 8.127964 4.936182 7.374685 8.029181 8.958210 6.249746 5.980361 4.666007 6.973895 8.569608 6.861403 3.450624 6.688681 8.194876 3.920380 2.172658 7.878608 9.187852 3.438392 1.095765 9.055020 2.180154 7.116494 8.156355 8.094504 9.011436 9.937094 9.233764 7.160529 5.928109 7.534931 8.810631 5.814331 8.566656 5.014688 2.513988 7.420024 9.720771 8.024789 10.202678 4.346973 0.000000 6.120278 11.395567 6.774851 9.004038 7.701630 8.564677 10.141010 8.282116 7.460488 5.405444 6.534415 10.029264 7.532325 3.939331 6.929967 3.443640 3.444775 6.336195 8.254407 2.182208 2.182786 7.214685 8.943274 1.095610 8.485820 9.472466 8.406085 10.918750 10.654218 9.096586 7.662608 9.444097 9.705822 6.995765 8.357084 4.345367 4.351543 5.402529 8.863447 11.988766 6.627355 2.514933 2.515175 7.079425 9.987744 0.000000 7.665327 8.764958 9.914271 9.382141 6.212255 8.781379 9.387865 9.891356 7.449819 6.463289 5.419460 8.201937 9.143542 6.892458 3.944757 6.409541 8.144700 3.444912 3.443589 7.291040 8.851165 2.182673 2.183463 8.475654 1.095651 8.792751 9.535726 9.705675 10.266583 10.887219 10.134518 8.057712 7.291938 8.061345 9.346056 5.582573 8.701362 4.342621 4.354803 8.943317 9.816816 7.238711 9.854536 2.514791 2.516184 9.247777 0.000000 C20H22N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:25,24,22,23,20,21,18,19,16,17,7,8,12,13,6,15,14,9,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:47OOONN2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s1;s5s10;s2s7;s3s8;s10;s11;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s6;s7;s7;s8;s8;s12;s12;s13;s13;s16;s17;s18;s19;s2;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2364756 0.1706527 0.1128222 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= 18915 NPrTT= 96732 LenC2= 16220 LenP2D= 50093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.58D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1108.64951590019 -1108.70815433818 -0.058638437987 -1108.94651300738 -0.238358669199 -1108.96517591918 -0.018662911806 -1109.00312782380 -0.037951904613 -1109.00774175715 -0.004613933351 -1109.00802028224 -0.000278525094 -1109.00805767222 -0.000037389975 -1109.00806837427 -0.000010702055 -1109.00828455972 -0.000216185443 -1109.00829365332 -0.000009093608 -1109.00829115299 0.000002500335 -1109.00829414008 -0.000002987093 -1109.00829415947 -0.000000019388 -1109.00829416052 -0.000000001046 -1109.00829416063 -0.000000000109 -1109.00829416067 -0.000000000044 -1109.00829416070 -0.000000000034 -1109.00829416 18 1.103572894974e+03 -6.853373352300e+03 2.506437958707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 7.28D+02 1.74D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.88D+02 2.37D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 7.76D-01 6.67D-02. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 4.48D-04 1.29D-03. 95 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 8.69D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 6.76D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.62D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 669 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.274 8.889 311.119 -29.929 -13.615 158.733 500.065 15.755 596.750 -77.693 -44.215 286.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9244.900S 2017-11-10T03:14:02.000+01:00 -18.83619 -18.76507 -18.75576 -14.00924 -13.99897 -9.98910 -9.97272 -9.94852 -9.94797 -9.94332 -9.93297 -9.93243 -9.92623 -9.92409 -9.92385 -9.91444 -9.91381 -9.91351 -9.91223 -9.91026 -9.90846 -9.90805 -9.90766 -9.90710 -9.90388 -1.03696 -0.92818 -0.92013 -0.85553 -0.84556 -0.78907 -0.77819 -0.73591 -0.69461 -0.68901 -0.68444 -0.68140 -0.67538 -0.65223 -0.61763 -0.58804 -0.56913 -0.56338 -0.55164 -0.54638 -0.53029 -0.52279 -0.50859 -0.48470 -0.46931 -0.46424 -0.45020 -0.44333 -0.43802 -0.42748 -0.42118 -0.41600 -0.40697 -0.40176 -0.39700 -0.39577 -0.38984 -0.38346 -0.37899 -0.37721 -0.37249 -0.36074 -0.35165 -0.34894 -0.33680 -0.33456 -0.33298 -0.32090 -0.31678 -0.31361 -0.30985 -0.30560 -0.30089 -0.28913 -0.28554 -0.27311 -0.26239 -0.24129 -0.23514 -0.23225 -0.22653 -0.22391 -0.22024 -0.19394 -0.16398 -0.08125 -0.04646 -0.04516 -0.03528 -0.02869 0.02436 0.02898 0.04001 0.05744 0.08213 0.08635 0.09009 0.09610 0.09884 0.10217 0.10955 0.11485 0.12032 0.12566 0.12644 0.13134 0.13365 0.13590 0.13790 0.13902 0.14096 0.14326 0.14408 0.15511 0.16251 0.16453 0.16829 0.17585 0.18557 0.19251 0.19340 0.19704 0.20075 0.20475 0.21285 0.21462 0.21710 0.21969 0.22631 0.23314 0.24303 0.24820 0.25938 0.26302 0.26651 0.27065 0.27654 0.28114 0.28629 0.29112 0.29952 0.30533 0.31045 0.31560 0.32251 0.32688 0.32984 0.33341 0.33667 0.34243 0.34863 0.35341 0.36087 0.36303 0.36761 0.36890 0.37293 0.37638 0.37907 0.38304 0.38410 0.38987 0.39240 0.39413 0.39805 0.40132 0.40525 0.41217 0.41581 0.41951 0.42733 0.43368 0.43622 0.44105 0.44647 0.45301 0.46514 0.47587 0.48541 0.49134 0.50086 0.50198 0.51382 0.52072 0.52591 0.54756 0.56286 0.56421 0.57919 0.59510 0.60147 0.60565 0.61844 0.63501 0.63640 0.63978 0.64574 0.65472 0.66765 0.67614 0.68483 0.69915 0.70117 0.71597 0.72825 0.73113 0.74296 0.76432 0.78423 0.79766 0.80614 0.82225 0.83623 0.84628 0.85956 0.87256 0.87749 0.89454 0.90903 0.90990 0.91283 0.91639 0.94068 0.94629 0.95806 0.96050 0.98060 0.98709 0.99809 1.00246 1.01072 1.01706 1.03493 1.04336 1.05206 1.07679 1.09129 1.09510 1.11555 1.11922 1.12665 1.13461 1.14676 1.16449 1.17627 1.18571 1.19617 1.19764 1.26079 1.26197 1.27523 1.28974 1.31084 1.33742 1.34862 1.41582 1.42904 1.45237 1.49395 1.49669 1.52312 1.64579 1.68575 1.77261 22.28914 22.41701 22.43186 22.47548 22.48770 22.51357 22.54638 22.55846 22.57370 22.57725 22.60161 22.63930 22.64626 22.64879 22.67957 22.68778 22.69811 22.74689 22.77583 22.78200 31.50648 31.55327 41.47288 41.50059 41.52866 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.266170 -0.440574 -0.465417 -0.080806 -0.123193 -0.507903 -0.386764 -0.369472 0.210361 0.141982 -0.024607 -0.334921 -0.322819 0.300902 0.328211 -0.400003 -0.393937 -0.398065 -0.389169 -0.233022 -0.241184 -0.239678 -0.238590 -0.243448 -0.246567 0.232638 0.240866 0.194725 0.226401 0.230281 0.236799 0.214282 0.235867 0.218914 0.201653 0.263554 0.290475 0.256428 0.264931 0.333137 0.345929 0.231357 0.231277 0.228047 0.226833 0.231175 0.229286 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 24 25 O O O N N C C C C C C C C C C C C C C C C C C C C -0.266170 -0.107437 -0.119488 -0.080806 -0.123193 -0.034398 0.034363 0.097607 0.210361 0.141982 -0.024607 0.115228 0.097748 0.300902 0.328211 -0.136449 -0.103462 -0.141637 -0.124238 -0.001666 -0.009907 -0.011631 -0.011758 -0.012273 -0.017282 0.00000 -5.26520667e-01 -7.21020748e-02 -8.50478385e-03 2.90273508e+02 8.88857498e+00 3.11118774e+02 -2.99294381e+01 -1.36145581e+01 1.58732969e+02 -13.8967 -8.9037 -0.0002 0.0005 0.0006 1.9526 13.4784 23.9433 31.8816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0796 23.4856 31.6124 38.4132 53.3561 63.9690 72.7567 76.7565 80.4122 102.8569 120.1964 128.0729 132.6489 172.7517 207.6496 231.9533 244.6105 250.6983 268.7643 279.3243 289.1141 308.0880 316.2189 350.4531 361.9513 370.3054 402.3406 408.1348 425.0951 462.5074 485.6854 495.2347 530.3469 566.6005 612.4228 615.9210 636.9086 665.8081 694.1780 698.6198 699.9961 706.4996 757.3755 772.2780 779.7415 782.0765 802.5703 852.3041 853.6631 864.4590 885.7640 928.5377 935.7339 939.1267 950.8014 954.4111 972.2825 981.2620 983.2423 986.6174 989.2176 989.5900 997.6189 999.4849 1004.2461 1005.5974 1027.7379 1035.2309 1039.9414 1068.8076 1077.6850 1083.5550 1118.4218 1122.8288 1127.0195 1167.3959 1172.8349 1174.9194 1189.6560 1195.5022 1199.4656 1214.3169 1237.6885 1251.2244 1278.2953 1305.0502 1319.7317 1327.3770 1331.0978 1336.0777 1347.4188 1356.0638 1362.6644 1367.0306 1376.8355 1377.9055 1379.3722 1404.0444 1423.7702 1434.4977 1438.1903 1444.7940 1450.6579 1468.3927 1479.3364 1486.0344 1494.9932 1528.6789 1571.9320 1582.6901 1586.2688 1614.0321 1616.9683 2938.0993 2953.5492 2977.5270 2979.8552 2988.5035 3013.7490 3024.1680 3056.9850 3066.8035 3086.3613 3125.6219 3125.9421 3132.5227 3135.8115 3143.7003 3150.5990 3154.5607 3160.6013 3167.1422 3170.2142 3564.5768 3571.8144 5.7028 5.6349 5.2967 4.1190 4.4150 4.0269 5.1246 5.0666 3.8980 2.3885 3.4806 4.0050 5.9209 2.6876 3.9612 2.4927 4.6392 2.4669 1.5512 1.6591 3.6612 2.8874 4.4074 3.8800 3.3185 3.8123 2.8379 2.8994 6.0109 3.0799 3.0623 3.5555 4.6431 4.8307 6.4441 6.4669 6.2029 6.8898 6.4277 4.1534 2.1396 1.7859 5.3826 1.9060 2.0382 1.1804 1.3313 3.1440 1.2758 1.2423 4.9123 1.7038 3.3711 1.4294 4.0667 4.0395 3.8624 1.4001 3.7910 5.7522 4.0832 1.6056 1.4401 4.3652 1.3491 4.4082 2.2497 2.1618 1.6964 2.0153 1.8193 1.7235 2.0955 1.9267 2.5884 1.5150 1.0569 1.0637 1.2617 1.8775 1.2080 1.1853 2.7110 1.5405 1.1675 1.1711 1.4147 1.3844 1.3704 1.3011 1.2231 2.9026 1.6101 1.3961 3.1227 1.6096 5.5078 1.3334 1.0982 2.3312 2.3288 1.0782 1.0839 2.1811 1.0855 1.0831 2.7163 8.0894 7.1006 6.1626 6.7449 6.0292 6.1550 1.0647 1.0568 1.0636 1.0644 1.0662 1.1016 1.0943 1.1030 1.0986 1.1026 1.0848 1.0855 1.0887 1.0887 1.0932 1.0935 1.0960 1.0960 1.1013 1.1001 1.0663 1.0667 0.0004 0.0018 0.0031 0.0036 0.0074 0.0097 0.0160 0.0176 0.0149 0.0149 0.0296 0.0387 0.0614 0.0473 0.1006 0.0790 0.1635 0.0913 0.0660 0.0763 0.1803 0.1615 0.2597 0.2808 0.2561 0.3080 0.2707 0.2846 0.6400 0.3882 0.4256 0.5138 0.7694 0.9137 1.4240 1.4454 1.4825 1.7995 1.8249 1.1944 0.6177 0.5252 1.8191 0.6698 0.7301 0.4254 0.5052 1.3456 0.5478 0.5470 2.2707 0.8655 1.7391 0.7428 2.1661 2.1679 2.1512 0.7943 2.1594 3.2990 2.3541 0.9264 0.8444 2.5692 0.8016 2.6264 1.4000 1.3650 1.0809 1.3564 1.2449 1.1923 1.5443 1.4312 1.9371 1.2165 0.8566 0.8651 1.0521 1.5810 1.0240 1.0298 2.4468 1.4210 1.1240 1.1751 1.4517 1.4371 1.4306 1.3684 1.3084 3.1448 1.7615 1.5372 3.4877 1.8005 6.1744 1.5487 1.3117 2.8264 2.8381 1.3260 1.3439 2.7708 1.3996 1.4092 3.5770 11.1378 10.3374 9.0950 9.9995 9.2541 9.4816 5.4150 5.4319 5.5555 5.5688 5.6105 5.8949 5.8966 6.0731 6.0880 6.1882 6.2444 6.2496 6.2942 6.3074 6.3652 6.3953 6.4260 6.4507 6.5089 6.5139 7.9827 8.0178 0.2390 0.4678 1.8229 0.0999 0.1883 1.1080 1.4617 1.7230 0.9304 7.2594 1.3292 2.0527 2.2846 21.2898 1.5474 10.0875 7.9863 28.6052 157.5892 47.6885 13.6044 78.1424 1.4901 11.2513 4.1200 1.7878 0.2171 0.7904 22.4738 2.9397 3.6015 5.9712 12.5192 8.5376 0.7035 0.1805 8.6188 14.4916 3.0280 14.2134 67.6553 14.8415 59.7295 89.7798 16.3604 3.1584 9.5790 7.5703 3.4002 0.1321 4.2129 7.8047 11.9142 8.5259 156.7721 45.4678 16.8116 3.3911 7.8687 1.0496 2.4810 1.1614 4.2643 45.6410 0.9320 8.8305 3.1787 4.1205 8.0496 35.4002 18.1099 3.1545 3.3140 26.5783 28.3895 6.5483 0.0403 0.1142 6.2624 4.4919 1.0165 29.0574 7.3329 9.4750 2.8276 1.6508 2.0686 0.8178 8.7729 21.3539 28.2185 14.5894 4.0106 7.1989 0.2333 1.6305 2.5838 3.3059 22.3767 15.2974 6.3588 8.8206 17.7116 13.4925 5.7552 3.3588 16.1448 20.9166 0.2333 1.0403 1.6156 4.3861 8.7560 82.8477 51.5316 32.2733 54.0215 22.6881 62.8186 31.1931 47.4104 12.3321 34.5677 2.0034 1.3882 5.3392 8.6123 8.6816 40.7043 15.1879 13.8527 30.0740 15.4544 7.8261 4.0090 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.03 0.00 -0.18 -0.10 0.22 0.05 -0.15 -0.17 0.01 0.01 -0.03 0.00 0.03 -0.05 0.01 0.04 -0.03 -0.06 0.02 0.06 0.03 -0.03 -0.10 0.01 0.03 -0.03 0.02 0.03 0.00 0.00 0.03 -0.03 -0.13 -0.08 0.11 0.04 -0.13 -0.09 0.03 0.02 0.04 0.00 0.03 -0.05 0.03 0.02 0.10 0.06 0.02 0.02 0.04 0.06 0.00 -0.05 0.01 -0.12 0.04 0.02 0.15 0.07 0.02 0.07 0.03 0.06 -0.02 -0.05 0.02 -0.14 0.06 0.02 0.13 -0.01 0.04 -0.09 0.01 0.06 0.00 0.02 0.06 -0.05 -0.07 0.09 0.11 -0.05 0.02 0.05 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