Gaussian 09 GINC-KIMIK2033 CBGUSER 000059272 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:13,14,16,15,12,11,19,20,8,21,22,7,10,18,23,9,5,6,17,4,3,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s9;s10;s3;s3;s11;s12s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29548.inp" -scrdir="/scratch/" chk=000059272.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000059272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 6 17 17 5 13 14 23 44 45 6 7 24 9 25 8 26 27 10 28 29 10 11 12 15 30 16 31 32 33 34 35 36 37 16 38 39 18 19 20 21 40 22 41 23 42 23 43 1.4279 1.3575 1.2213 1.4625 1.4622 1.4623 1.4104 1.0112 1.0113 1.54 1.5314 1.1013 1.5111 1.0978 1.5296 1.0981 1.0938 1.5088 1.0968 1.0976 1.4079 1.4044 1.4036 1.3944 1.0855 1.3944 1.0875 1.0942 1.0962 1.0968 1.0973 1.0961 1.0941 1.3913 1.0861 1.086 1.4847 1.3798 1.3799 1.3948 1.0859 1.3949 1.0859 1.395 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 13 23 23 44 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 8 8 26 7 7 7 10 10 28 6 6 10 8 8 9 9 9 15 10 10 16 3 3 3 32 32 33 3 3 3 35 35 36 11 11 16 12 12 15 1 1 2 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 4 4 21 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 13 14 14 44 45 45 6 7 24 7 24 24 5 9 25 9 25 25 8 26 27 26 27 27 10 28 29 28 29 29 10 11 11 9 12 12 15 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 15 39 39 2 18 18 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 21 22 22 115.7058 110.4373 110.4343 110.4825 120.0305 120.0371 119.9323 111.6699 109.915 109.4768 110.1025 107.8755 107.6951 110.8532 106.4936 109.6903 112.1864 109.7083 107.8062 110.2451 110.3904 113.711 109.6939 105.7071 106.9144 113.9817 108.6717 109.0199 109.722 107.7643 107.4848 121.4468 119.2019 119.3079 121.8 118.7669 119.368 120.702 121.4878 117.6861 120.7013 120.1856 119.1128 112.0776 112.473 110.4495 109.205 104.6557 107.5985 110.4406 112.7689 112.0548 107.29 104.1728 109.6638 119.9563 119.9993 120.0387 119.9547 119.9939 120.0506 126.3263 110.4164 123.2573 118.9059 118.8996 122.1945 118.9049 121.8291 119.266 118.9071 122.5592 118.5288 120.0046 119.2997 120.6957 119.9972 119.3167 120.6859 120.0019 120.0064 119.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 17 17 17 6 6 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 44 44 45 45 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 1 1 5 5 25 25 5 5 5 26 26 26 27 27 27 7 7 28 28 29 29 6 6 11 11 6 6 10 10 8 8 9 9 9 9 30 30 10 10 31 31 11 11 38 38 1 1 2 2 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 17 17 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 9 25 2 18 6 7 24 6 7 24 32 33 34 32 33 34 35 36 37 35 36 37 21 22 21 22 1 9 25 1 9 25 1 9 25 8 26 27 8 26 27 8 26 27 10 11 10 11 10 11 10 28 29 10 28 29 10 28 29 9 12 9 12 9 12 8 12 8 12 15 30 15 30 16 31 16 31 16 38 16 38 15 39 15 39 12 39 12 39 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 4 22 4 22 4 21 4 21 177.7177 -59.9911 56.4122 -60.0058 120.0577 -57.4997 179.9992 61.8977 179.9975 57.4964 -60.6051 70.0797 -53.42 -173.6482 -167.4458 69.0545 -51.1737 169.1403 49.1127 -75.2062 46.6641 -73.3635 162.3176 179.9605 -0.0598 0.064 -179.9563 -53.929 -172.8399 67.3659 68.4647 -50.4462 -170.2404 -174.2689 66.8201 -52.974 -173.8627 64.7855 -55.3642 62.7138 -58.6379 -178.7877 -54.6646 -176.0163 63.8339 -99.7575 77.8303 21.688 -160.7241 142.5856 -39.8266 -44.5528 -167.2492 75.8821 77.2127 -45.4837 -162.3525 -167.8477 69.4559 -47.4129 15.7816 -167.1704 137.9019 -45.0501 -105.354 71.694 -4.1801 178.7893 178.2346 1.204 -178.4582 5.6851 -0.8182 -176.6748 -178.0852 1.7382 -0.964 178.8594 0.167 -178.9626 176.1772 -2.9524 0.313 179.9916 -179.5122 0.1664 0.091 -179.5874 179.2202 -0.4582 -150.0631 29.9658 29.9981 -149.9731 -179.9628 0.038 0.0073 -179.9919 179.966 0.7857 -0.0041 -179.1844 -0.0162 -179.9778 179.9831 0.0215 0.0097 -179.8405 179.2234 -0.6269 -179.9983 0.022 -0.0372 179.9831 -179.9985 -0.0188 -0.1503 179.8294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14890 LenP2D= 47241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00575 0.00714 0.00773 0.00908 0.00981 0.01097 0.01159 0.01385 0.01552 0.01555 0.01606 0.01900 0.01967 0.01991 0.02092 0.02116 0.02153 0.02155 0.02164 0.02166 0.02176 0.02185 0.02212 0.02220 0.02256 0.02278 0.02331 0.02547 0.02922 0.03231 0.04093 0.04378 0.05043 0.05393 0.05687 0.06128 0.06175 0.06878 0.06990 0.07058 0.07494 0.07558 0.07835 0.08303 0.08599 0.09581 0.11259 0.13234 0.15219 0.15731 0.15959 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16012 0.16026 0.16044 0.16255 0.16527 0.18127 0.18871 0.19998 0.22004 0.22008 0.22546 0.22964 0.23613 0.23913 0.24306 0.24799 0.24987 0.25005 0.26214 0.27870 0.28376 0.28976 0.29537 0.31016 0.31657 0.32703 0.33565 0.33895 0.33936 0.33944 0.34009 0.34013 0.34067 0.34118 0.34263 0.34350 0.34602 0.34959 0.35121 0.35160 0.35211 0.35274 0.35288 0.35351 0.35412 0.35465 0.36004 0.36997 0.37832 0.39107 0.40003 0.41570 0.42454 0.42989 0.43607 0.44209 0.45577 0.45762 0.45794 0.45912 0.45955 0.46469 0.46718 0.47196 0.48835 0.50069 0.52437 0.92315 RFO step: Lambda=-6.50314027D-08. 1 2 0.00101206 0.00000064 0.00000044 0.00000013 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 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 D117 D118 2.85447 2.64936 2.38851 2.81309 2.79885 2.79616 2.62816 1.92005 1.92005 2.91566 2.92636 2.13242 2.87556 2.08411 2.91819 2.08747 2.08445 2.88057 2.09179 2.09942 2.68645 2.68125 2.67843 2.66365 2.07183 2.66567 2.07420 2.08083 2.11769 2.08683 2.08661 2.11916 2.08239 2.67480 2.07020 2.07124 2.79438 2.68678 2.68667 2.64829 2.06967 2.65012 2.06617 2.70014 2.07259 2.69980 2.07275 2.04121 1.99380 1.95787 1.92180 2.11002 2.10983 2.06333 1.97519 1.96400 1.91756 1.88331 1.83226 1.88489 1.87137 1.88977 1.86190 1.96483 1.96086 1.91049 1.92577 1.88182 1.94142 1.93499 1.90067 1.87887 1.97985 1.91986 1.90264 1.91528 1.89154 1.84987 2.11984 2.07123 2.09188 2.11336 2.09613 2.07320 2.10855 2.07340 2.10117 2.11620 2.07819 2.08879 1.94209 1.98035 1.89523 1.88929 1.87234 1.88063 1.90359 1.97330 1.94031 1.88345 1.87433 1.88550 2.08620 2.09713 2.09986 2.09030 2.09489 2.09799 2.14344 1.95629 2.18345 2.07038 2.13944 2.07336 2.11100 2.06510 2.10708 2.10722 2.07489 2.10106 2.09937 2.09644 2.08738 2.10244 2.09475 2.08600 2.10500 2.10522 2.07297 2.42563 -1.73327 0.32145 -0.00488 3.13778 -0.78499 -2.92574 1.25664 -2.98773 1.15471 -0.94610 1.11019 -1.02552 -3.11609 -2.95158 1.19590 -0.89466 -3.12513 1.06265 -1.06163 0.91679 -1.17860 2.98029 3.13946 -0.00278 0.00107 -3.14118 -1.02860 -3.10511 1.01156 1.15634 -0.92017 -3.08668 -3.11977 1.08690 -1.07961 -2.95278 1.21489 -0.84137 1.13882 -0.97670 -3.03296 -0.83325 -2.94877 1.27815 -1.66161 1.45683 0.40413 -2.76061 2.59820 -0.56654 -0.80529 -2.95784 1.30398 1.27827 -0.87428 -2.89564 -2.94084 1.18980 -0.83156 0.26760 -2.90794 2.42266 -0.75288 -1.84791 1.25973 -0.06453 3.11057 3.10048 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0.00000 -0.00001 0.00000 -0.00009 -0.00005 -0.00004 -0.00006 -0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00003 -0.00002 0.00006 0.00017 0.00001 -0.00004 -0.00011 -0.00006 0.00004 0.00004 0.00004 0.00003 -0.00005 -0.00010 0.00009 -0.00002 -0.00002 0.00004 -0.00011 0.00001 -0.00004 0.00011 -0.00007 0.00000 -0.00006 0.00005 0.00005 0.00006 -0.00012 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00005 0.00009 -0.00004 0.00002 0.00005 0.00004 -0.00010 0.00005 -0.00009 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00014 0.00009 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00009 -0.00006 -0.00003 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00004 0.00006 0.00010 0.00017 0.00019 -0.00033 -0.00027 -0.00029 -0.00028 -0.00025 -0.00014 -0.00013 -0.00010 0.00089 0.00078 0.00078 0.00074 0.00063 0.00064 0.00084 0.00072 0.00070 0.00098 0.00086 0.00085 -0.00009 -0.00006 -0.00018 -0.00015 0.00005 -0.00018 0.00003 0.00001 -0.00022 -0.00001 0.00001 -0.00022 -0.00001 -0.00023 -0.00031 -0.00024 -0.00019 -0.00028 -0.00021 -0.00023 -0.00031 -0.00024 0.00039 0.00040 0.00055 0.00056 0.00032 0.00033 0.00024 0.00013 0.00015 0.00034 0.00023 0.00024 0.00020 0.00010 0.00011 0.00009 -0.00020 0.00017 -0.00013 0.00014 -0.00015 -0.00050 -0.00021 -0.00051 -0.00022 0.00014 0.00002 0.00015 0.00003 0.00041 0.00043 0.00013 0.00014 0.00003 0.00004 0.00015 0.00016 0.00005 0.00002 0.00004 0.00001 -0.00013 -0.00010 -0.00014 -0.00011 -0.00144 -0.00162 -0.00138 -0.00156 -0.00005 0.00006 0.00012 0.00023 0.00018 0.00023 0.00000 0.00005 -0.00011 -0.00016 -0.00022 -0.00027 -0.00013 -0.00016 -0.00018 -0.00021 0.00000 -0.00002 0.00004 0.00002 0.00012 0.00014 0.00015 0.00017 2.85423 2.64951 2.38841 2.81305 2.79889 2.79620 2.62821 1.92005 1.92005 2.91578 2.92640 2.13235 2.87556 2.08412 2.91818 2.08747 2.08449 2.88061 2.09177 2.09947 2.68649 2.68122 2.67844 2.66367 2.07187 2.66570 2.07421 2.08086 2.11764 2.08684 2.08663 2.11913 2.08242 2.67482 2.07020 2.07124 2.79450 2.68677 2.68667 2.64834 2.06966 2.65018 2.06615 2.70012 2.07258 2.69979 2.07275 2.04112 1.99376 1.95783 1.92174 2.10999 2.10983 2.06335 1.97517 1.96396 1.91759 1.88334 1.83229 1.88487 1.87143 1.88994 1.86191 1.96479 1.96075 1.91043 1.92581 1.88186 1.94145 1.93502 1.90062 1.87878 1.97995 1.91985 1.90261 1.91532 1.89143 1.84988 2.11980 2.07134 2.09181 2.11337 2.09607 2.07325 2.10860 2.07346 2.10105 2.11619 2.07820 2.08880 1.94206 1.98035 1.89518 1.88938 1.87229 1.88065 1.90363 1.97334 1.94021 1.88351 1.87425 1.88554 2.08620 2.09712 2.09986 2.09028 2.09491 2.09799 2.14330 1.95639 2.18349 2.07035 2.13942 2.07342 2.11098 2.06513 2.10708 2.10719 2.07498 2.10101 2.09934 2.09645 2.08740 2.10240 2.09478 2.08600 2.10497 2.10518 2.07303 2.42573 -1.73310 0.32164 -0.00521 3.13752 -0.78528 -2.92602 1.25639 -2.98787 1.15458 -0.94619 1.11107 -1.02475 -3.11530 -2.95083 1.19654 -0.89402 -3.12429 1.06337 -1.06093 0.91778 -1.17774 2.98114 3.13937 -0.00285 0.00089 -3.14133 -1.02856 -3.10529 1.01159 1.15635 -0.92039 -3.08669 -3.11976 1.08668 -1.07962 -2.95301 1.21458 -0.84161 1.13862 -0.97698 -3.03317 -0.83348 -2.94908 1.27791 -1.66122 1.45723 0.40468 -2.76006 2.59852 -0.56621 -0.80505 -2.95771 1.30413 1.27860 -0.87405 -2.89540 -2.94064 1.18990 -0.83145 0.26770 -2.90814 2.42283 -0.75300 -1.84777 1.25958 -0.06504 3.11036 3.09996 -0.00783 -3.11132 0.01742 0.00751 3.13625 -3.10573 0.03554 0.00241 -3.13951 -0.00159 3.13941 -3.13012 0.01088 0.00347 -3.13835 -3.13779 0.00357 -0.00388 3.13794 3.13831 -0.00306 -3.09936 0.04489 0.04339 -3.09554 3.14043 -0.00040 -0.00372 3.13863 3.14123 0.00444 0.00230 -3.13449 0.00211 -3.13898 -3.14026 0.00184 0.00071 -3.13927 3.13743 -0.00256 -3.14127 0.00094 -0.00018 -3.14115 3.13986 -0.00234 -0.00332 3.13765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000012 0.005975 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199935e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 6 17 17 5 13 14 23 44 45 6 7 24 9 25 8 26 27 10 28 29 10 11 12 15 30 16 31 32 33 34 35 36 37 16 38 39 18 19 20 21 40 22 41 23 42 23 43 1.5105 1.402 1.2639 1.4886 1.4811 1.4797 1.3908 1.016 1.016 1.5429 1.5486 1.1284 1.5217 1.1029 1.5442 1.1046 1.103 1.5243 1.1069 1.111 1.4216 1.4189 1.4174 1.4095 1.0964 1.4106 1.0976 1.1011 1.1206 1.1043 1.1042 1.1214 1.102 1.4154 1.0955 1.0961 1.4787 1.4218 1.4217 1.4014 1.0952 1.4024 1.0934 1.4289 1.0968 1.4287 1.0969 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 13 23 23 44 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 8 8 26 7 7 7 10 10 28 6 6 10 8 8 9 9 9 15 10 10 16 3 3 3 32 32 33 3 3 3 35 35 36 11 11 16 12 12 15 1 1 2 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 4 4 21 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 13 14 14 44 45 45 6 7 24 7 24 24 5 9 25 9 25 25 8 26 27 26 27 27 10 28 29 28 29 29 10 11 11 9 12 12 15 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 15 39 39 2 18 18 19 20 20 21 40 40 22 41 41 23 42 42 23 43 43 21 22 22 116.9529 114.2365 112.1776 110.1109 120.8954 120.8844 118.22 113.1703 112.5287 109.868 107.9059 104.9809 107.9963 107.2214 108.2758 106.6792 112.5767 112.3489 109.4631 110.3385 107.8202 111.235 110.8668 108.9002 107.6516 113.4373 110.0 109.013 109.7374 108.3771 105.9899 121.4578 118.673 119.8559 121.0868 120.0995 118.7858 120.811 118.797 120.3879 121.2494 119.0716 119.679 111.2733 113.4656 108.5887 108.2481 107.277 107.7521 109.0675 113.0616 111.1718 107.914 107.3913 108.0309 119.5307 120.1564 120.3129 119.7655 120.0284 120.2061 122.81 112.0874 125.1026 118.6241 122.5808 118.7949 120.9516 118.3215 120.7269 120.735 118.8824 120.382 120.2848 120.1173 119.5979 120.4608 120.0202 119.519 120.6074 120.62 118.7726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 17 6 6 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 44 44 45 45 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 1 1 5 5 25 25 5 5 5 26 26 26 27 27 27 7 7 28 28 29 29 6 6 11 11 6 6 10 10 8 8 9 9 9 9 30 30 10 10 31 31 11 11 38 38 1 1 2 2 17 17 20 20 17 17 19 19 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 17 17 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 9 25 2 18 6 7 24 6 7 24 32 33 34 32 33 34 35 36 37 35 36 37 21 22 21 22 1 9 25 1 9 25 1 9 25 8 26 27 8 26 27 8 26 27 10 11 10 11 10 11 10 28 29 10 28 29 10 28 29 9 12 9 12 9 12 8 12 8 12 15 30 15 30 16 31 16 31 16 38 16 38 15 39 15 39 12 39 12 39 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 4 22 4 22 4 21 4 138.9784 -99.3092 18.4179 -0.2797 179.7818 -44.9767 -167.6324 72.0003 -171.1842 66.1601 -54.2073 63.6089 -58.7581 -178.5387 -169.1128 68.5202 -51.2604 -179.057 60.8855 -60.8272 52.5285 -67.529 170.7583 179.8777 -0.1595 0.0612 -179.9761 -58.9345 -177.9099 57.9582 66.2536 -52.7219 -176.8537 -178.7497 62.2748 -61.857 -169.1819 69.608 -48.2072 65.2493 -55.9609 -173.776 -47.7419 -168.9521 73.2328 -95.2034 83.4703 23.1548 -158.1716 148.8658 -32.4605 -46.1399 -169.4717 74.7125 73.2394 -50.0924 -165.9082 -168.4976 68.1707 -47.6451 15.3326 -166.6124 138.8083 -43.1368 -105.8774 72.1775 -3.6975 178.2225 177.6442 -0.4357 -178.2733 0.9966 0.4222 179.6921 -177.9688 2.0119 0.1307 -179.8886 -0.0928 179.8723 -179.3511 0.6141 0.1962 -179.8152 -179.7844 0.2042 -0.2151 179.7963 179.8198 -0.1688 -177.498 2.6646 2.5652 -177.2723 179.9361 -0.0267 -0.2202 179.817 179.9689 0.2413 0.1318 -179.5959 0.127 -179.8414 -179.911 0.1205 0.0486 -179.8578 179.7722 -0.1342 -179.9813 0.0553 -0.0127 -179.9761 179.894 -0.1426 -0.1992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:13,14,16,15,12,11,19,20,8,21,22,7,10,18,23,9,5,6,17,4,3,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s9;s10;s3;s3;s11;s12s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301919 0.000000 2.862145 4.678958 0.000000 6.258831 6.406003 8.787656 0.000000 2.444617 4.358840 1.462515 8.133885 0.000000 1.427875 2.941032 2.484774 7.222948 1.540049 0.000000 3.011478 5.206054 2.451558 7.589700 1.531449 2.517604 0.000000 3.701600 5.612337 3.797702 7.374203 2.511228 2.992763 1.529616 0.000000 2.355270 3.415265 3.821659 6.692211 2.532318 1.511072 2.901224 2.548981 0.000000 3.301833 4.720585 4.299096 6.728368 2.878498 2.546613 2.547985 1.508793 1.407881 0.000000 3.072208 3.114865 4.985218 6.540272 3.814886 2.515278 4.300470 3.825976 1.404447 2.427011 0.000000 4.482507 5.547618 5.700355 6.638409 4.269166 3.825209 3.833279 2.506996 2.427058 1.403639 2.783850 0.000000 3.333584 4.477964 1.462176 9.555888 2.402150 2.877310 3.757635 4.911014 4.315036 5.111767 5.200467 6.468036 0.000000 4.226379 6.138976 1.462319 9.813841 2.402225 3.782707 2.837971 4.201037 4.931605 5.091330 6.200184 6.446371 2.402648 0.000000 4.314656 4.272360 6.228924 6.445825 4.945594 3.805539 5.159937 4.313477 2.432391 2.805743 1.394385 2.411951 6.536040 7.346506 0.000000 4.893258 5.365482 6.528272 6.496721 5.127725 4.316635 4.972561 3.798853 2.806215 2.431666 2.411985 1.394368 7.078865 7.451573 1.391348 0.000000 1.357535 1.221316 4.128989 5.654430 3.696508 2.358661 4.264828 4.686835 2.793607 3.918052 2.863618 4.818550 4.314906 5.538791 4.011181 4.857902 0.000000 2.335249 2.384263 5.163015 4.169742 4.610322 3.407136 4.726984 4.927691 3.364647 4.124621 3.329426 4.743136 5.613831 6.459044 4.071832 4.721181 1.484688 0.000000 3.554231 2.885410 6.410583 3.705278 5.728369 4.391304 5.853899 5.785972 3.998971 4.731050 3.486772 4.997125 6.755363 7.733702 3.846594 4.605102 2.467476 1.379762 0.000000 2.703022 3.549472 5.161234 3.705260 4.722887 3.892890 4.465937 4.791613 3.949773 4.350550 4.289057 5.016927 5.896579 6.271867 4.959530 5.290536 2.467519 1.379907 2.415928 0.000000 4.680003 4.259237 7.483397 2.429595 6.769513 5.553621 6.637304 6.444878 5.017655 5.461378 4.555085 5.493472 7.976789 8.721401 4.597750 5.085341 3.746502 2.389517 1.394835 2.789683 0.000000 4.071475 4.734532 6.445497 2.429544 5.942909 5.168611 5.452531 5.569411 4.978607 5.135305 5.195034 5.511509 7.263942 7.455807 5.562469 5.713505 3.746670 2.389756 2.789849 1.394937 2.416085 0.000000 4.886267 5.018763 7.498453 1.410367 6.861400 5.878687 6.464098 6.348701 5.438229 5.640944 5.307020 5.734083 8.197315 8.599604 5.404753 5.619447 4.244062 2.759374 2.416164 2.416057 1.395047 1.394924 0.000000 3.370017 4.996353 2.103776 8.981290 1.101297 2.150770 2.140903 2.675268 2.810332 3.034192 3.999405 4.300718 2.663081 2.652528 5.026892 5.149443 4.493216 5.465709 6.463044 5.698169 7.533371 6.888425 7.719573 0.000000 2.073725 2.719401 2.799694 7.940603 2.171922 1.097811 3.464565 3.914721 2.122049 3.345505 2.652971 4.497729 2.603431 4.132887 4.014181 4.765024 2.619453 3.927279 4.763348 4.651817 6.050835 5.963533 6.561322 2.432486 0.000000 2.685223 4.965103 2.750103 6.771045 2.173233 2.751641 1.098080 2.162768 3.186575 2.941604 4.490632 4.154402 4.096325 3.274407 5.355655 5.218525 3.887058 4.121570 5.329078 3.612826 6.003654 4.549398 5.673861 3.061340 3.791595 0.000000 3.995464 6.218897 2.725187 8.417618 2.211099 3.499094 1.093808 2.107611 3.935847 3.434497 5.339919 4.604043 4.099676 2.505612 6.149251 5.844325 5.294273 5.751569 6.908681 5.362828 7.639213 6.275919 7.361101 2.548501 4.343327 1.760991 0.000000 4.320553 6.271250 4.589343 7.003395 3.445000 3.884876 2.148709 1.096816 3.346601 2.143911 4.509763 2.703696 5.821814 4.869668 4.794450 4.059163 5.235548 5.186233 5.996220 4.813539 6.430835 5.345143 6.136956 3.722246 4.881535 2.389208 2.481792 0.000000 4.539381 6.356268 4.137784 8.405635 2.873500 3.579485 2.153761 1.097580 3.141926 2.119351 4.340761 2.853899 5.147099 4.301849 4.739385 4.136825 5.545291 5.918803 6.728203 5.868220 7.428078 6.659087 7.396799 2.606811 4.317163 3.047269 2.339669 1.769487 0.000000 3.144546 2.448875 5.143801 6.871827 4.191997 2.739271 4.951435 4.720788 2.177940 3.422259 1.085518 3.867453 5.077373 6.468810 2.128194 3.378715 2.633316 3.364507 3.430972 4.538634 4.665996 5.531788 5.584524 4.395782 2.494451 5.097444 5.995087 5.466989 5.223253 0.000000 5.345535 6.579243 6.312138 6.991163 4.897009 4.708180 4.188616 2.703962 3.416115 2.165173 3.871269 1.087529 7.208590 6.867579 3.391408 2.145355 5.777746 5.590535 5.851328 5.670355 6.174490 6.003254 6.246837 4.875455 5.445843 4.525463 4.764010 2.553584 2.870657 4.954451 0.000000 2.841088 3.527157 2.130262 9.020247 2.764691 2.620596 4.154798 5.197752 4.074271 5.108935 4.729216 6.412430 1.094228 3.362340 6.113775 6.837427 3.554450 4.948744 6.014137 5.408255 7.292829 6.801910 7.631220 3.175560 2.134718 4.331711 4.719587 6.102418 5.574663 4.422791 7.265126 0.000000 3.989844 4.971552 2.136545 10.230166 2.640194 3.168261 4.076793 5.010644 4.411630 5.167764 5.234442 6.450405 1.096155 2.763393 6.503486 7.028000 4.914155 6.252653 7.291677 6.651313 8.549268 8.010151 8.865028 2.429851 2.698649 4.652524 4.361593 6.013566 5.030669 5.119044 7.175056 1.785497 0.000000 4.151616 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13219 0.85945 0.93398 0.89130 1.08813 1.15607 1.24462 0.21308 0.34972 0.36361 1.13245 0.85919 0.97032 0.85190 1.31827 1.00785 1.07915 0.43326 0.35588 0.20018 1.15937 0.83081 0.83200 0.77132 1.04745 1.05178 0.92504 0.20078 0.20322 0.02757 1.15903 0.83141 0.81054 0.75866 0.97551 1.17652 1.00045 0.23508 0.50285 0.25009 1.17432 0.81399 0.72889 0.58324 0.88510 0.83530 0.89261 0.11448 0.00790 0.01779 1.17433 0.81381 0.73496 0.67906 0.83493 0.78837 0.96937 0.01246 0.01455 0.23301 1.17421 0.81412 0.71981 0.65173 0.92742 0.88300 0.88076 0.20343 0.12092 0.13298 1.17420 0.81413 0.72186 0.64557 0.90922 0.89174 0.90076 0.20670 0.13908 0.18103 1.17430 0.81371 0.74950 0.42077 0.83938 0.87432 0.90909 0.10201 -0.02780 -0.14816 1.17436 0.81376 0.75487 0.41595 0.82578 0.88421 0.88986 0.07773 -0.05555 -0.07017 1.17433 0.81392 0.75330 0.53674 0.82907 0.88651 0.92498 0.14924 0.12983 0.20528 1.17433 0.81398 0.75053 0.54835 0.83681 0.88728 0.91508 0.15039 0.14073 0.18765 1.17422 0.81426 0.73379 0.69596 0.93961 0.93865 0.82968 0.22360 0.21945 0.11681 1.17424 0.81427 0.73509 0.68843 0.85695 0.94496 0.90193 0.15351 0.22904 0.17187 1.17435 0.81409 0.75296 0.52096 0.83913 0.88175 0.91270 0.20046 0.06895 0.09976 1.17437 0.81409 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-3.8164 4.7275 -101.5347 -139.0357 -131.1492 -3.6313 5.4462 6.4154 22.3718 -15.1292 -7.2427 -3.6313 5.4462 6.4154 -143.4546 26.4374 -29.7787 -11.9581 -7.7241 -38.2749 -33.1655 9.8490 -11.6817 -26.9532 -4726.9311 -2315.7013 -1413.4668 -32.1853 237.5321 -34.3594 -33.7073 73.4230 76.6188 -1386.1686 -1050.6570 -616.2371 64.5184 4.6232 43.5249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:13,14,16,15,12,11,19,20,8,21,22,7,10,18,23,9,5,6,17,4,3,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s9;s10;s3;s3;s11;s12s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341683 0.000000 2.924335 4.281030 0.000000 6.413083 6.507278 8.373271 0.000000 2.458096 4.088880 1.488621 8.615803 0.000000 1.510523 2.786046 2.530605 7.911109 1.542902 0.000000 2.936502 5.067600 2.525967 8.594196 1.548561 2.499556 0.000000 3.700534 5.656613 3.866644 9.432991 2.538705 3.003982 1.544240 0.000000 2.457394 3.553537 3.879408 8.529207 2.549272 1.521679 2.900732 2.565614 0.000000 3.366892 4.900813 4.376675 9.201836 2.911975 2.567944 2.565308 1.524334 1.421610 0.000000 3.219109 3.430424 5.034117 8.717728 3.831847 2.529927 4.314949 3.863382 1.418858 2.458130 0.000000 4.561401 5.851812 5.789370 9.972845 4.316082 3.853714 3.874312 2.549422 2.443448 1.417366 2.810500 0.000000 3.313500 3.777025 1.481087 8.467672 2.493943 2.904417 3.857418 5.032409 4.365539 5.210550 5.211469 6.574324 0.000000 4.333713 5.745205 1.479662 9.483793 2.463393 3.843906 3.051442 4.353411 5.009998 5.215287 6.251759 6.582647 2.426947 0.000000 4.460528 4.702555 6.300790 9.532319 4.985030 3.836849 5.200465 4.372371 2.459419 2.848645 1.409544 2.444542 6.576593 7.427741 0.000000 5.013564 5.780708 6.618239 10.130661 5.179256 4.354809 5.021050 3.855048 2.833982 2.464375 2.440708 1.410613 7.164326 7.569375 1.415445 0.000000 1.401983 1.263945 3.832219 5.722055 3.645150 2.483342 4.327612 5.042114 3.333879 4.482177 3.573220 5.519688 3.717527 5.298866 4.820624 5.668390 0.000000 2.389824 2.435920 4.748200 4.244020 4.749870 3.789967 5.138085 5.937434 4.543595 5.502885 4.774861 6.464423 4.734786 6.125393 5.864807 6.628034 1.478721 0.000000 3.701987 2.895026 5.939982 3.725719 6.031695 4.972574 6.535290 7.296126 5.670273 6.734040 5.630888 7.596782 5.669039 7.320173 6.647552 7.566743 2.494483 1.421781 0.000000 2.773928 3.715755 4.889538 3.728029 4.924643 4.283188 4.915979 5.787725 4.981552 5.628273 5.473047 6.592110 5.232854 6.099404 6.464532 6.968232 2.544027 1.421722 2.447458 0.000000 4.845958 4.295795 7.006685 2.449368 7.179628 6.223711 7.516898 8.312546 6.887844 7.836569 6.880494 8.652012 6.818805 8.307528 7.804088 8.644310 3.791717 2.456615 1.401412 2.827702 0.000000 4.176092 4.888853 6.136186 2.449366 6.273379 5.685201 6.153748 7.019361 6.330529 6.905309 6.751897 7.781158 6.458018 7.248548 7.648936 8.123983 3.823872 2.454772 2.823565 1.402383 2.459243 0.000000 5.055184 5.142315 7.110079 1.390762 7.302871 6.543444 7.371749 8.210549 7.190966 7.930247 7.389377 8.752262 7.181761 8.294073 8.270489 8.912789 4.331364 2.853258 2.454627 2.457473 1.428851 1.428673 0.000000 3.409014 4.697570 2.152002 9.697051 1.128427 2.134013 2.179713 2.661268 2.754624 2.987564 3.932726 4.260826 2.866252 2.685315 4.971518 5.105142 4.491873 5.725832 6.946687 6.007610 8.159936 7.372860 8.366264 0.000000 2.110509 2.288268 2.815026 8.183127 2.211540 1.102862 3.486982 3.982778 2.156423 3.410710 2.655389 4.566647 2.599518 4.145129 4.044108 4.826617 2.497316 3.952354 4.913464 4.744283 6.258348 6.125597 6.794860 2.502023 0.000000 2.487681 4.805438 2.832958 7.583695 2.159925 2.665936 1.104644 2.195481 3.135867 2.942923 4.452965 4.184145 4.110322 3.562651 5.354930 5.242548 3.850164 4.391942 5.812923 3.964368 6.673234 5.134874 6.404854 3.077265 3.709088 0.000000 3.881507 5.999581 2.721392 9.187746 2.202749 3.475929 1.103045 2.169078 3.957966 3.492089 5.376753 4.699991 4.175098 2.679517 6.226364 5.942724 5.243808 5.963434 7.363983 5.607260 8.276194 6.752331 8.027477 2.616703 4.365644 1.782105 0.000000 4.320734 6.407968 4.697202 9.484209 3.495278 3.914613 2.186148 1.106929 3.377153 2.165304 4.564083 2.744324 5.958142 5.092688 4.866007 4.118782 5.658573 6.350794 7.722251 5.988111 8.611164 7.089908 8.350517 3.730583 4.953488 2.476898 2.561784 0.000000 4.564933 6.360156 4.170057 10.486417 2.895247 3.605630 2.176407 1.110968 3.178199 2.150733 4.395168 2.916873 5.293833 4.372300 4.817170 4.213450 5.882321 6.888694 8.232261 6.808537 9.302716 8.064022 9.247622 2.586128 4.424943 3.091944 2.416328 1.771175 0.000000 3.233759 2.683873 5.127071 8.419272 4.161569 2.703214 4.917868 4.734584 2.171141 3.443797 1.096365 3.906758 5.003841 6.445071 2.179975 3.438856 3.167965 4.419089 5.069544 5.365540 6.380581 6.619777 7.077462 4.315010 2.425732 4.987292 5.975340 5.496523 5.268035 0.000000 5.402330 6.878860 6.403640 10.627423 4.946124 4.737701 4.230668 2.739136 3.436250 2.173838 3.908120 1.097622 7.334184 7.020442 3.438177 2.174367 6.456015 7.315161 8.495583 7.282827 9.482455 8.408585 9.461037 4.847156 5.526047 4.571846 4.870816 2.575600 2.928700 5.004375 0.000000 2.741871 2.743295 2.142314 7.690475 2.804584 2.612636 4.147852 5.234818 4.085017 5.144923 4.721728 6.455412 1.101126 3.390067 6.127415 6.876718 2.797473 3.845491 4.671093 4.556997 5.876910 5.785242 6.374553 3.340936 2.126244 4.198997 4.689088 6.136018 5.662112 4.346320 7.316875 0.000000 3.997890 4.184269 2.184323 9.456334 2.809869 3.201550 4.299175 5.247413 4.478199 5.330651 5.211949 6.616028 1.120635 2.806381 6.523065 7.134877 4.384825 5.570484 6.443329 6.191600 7.673172 7.461353 8.143292 2.733868 2.673387 4.772489 4.607018 6.268684 5.313108 4.986036 7.385716 1.800303 0.000000 4.122146 4.486932 2.110888 8.543414 3.428246 3.946392 4.629205 5.932659 5.434049 6.238239 6.281517 7.622450 1.104301 2.586565 7.657957 8.247323 4.391656 5.177362 5.998846 5.589567 7.023012 6.673861 7.340239 3.822103 3.657834 4.794990 4.767041 6.795542 6.180823 6.024674 8.347497 1.776015 1.797204 0.000000 4.925730 6.137184 2.115683 9.478695 3.411338 4.639260 4.026498 5.407052 5.932898 6.242670 7.116162 7.629730 2.603492 1.104189 8.355900 8.580097 5.709003 6.391795 7.480739 6.349591 8.381996 7.383857 8.355651 3.705303 4.813901 4.361104 3.623329 6.099696 5.468208 7.194854 8.091307 3.578394 3.083459 2.272417 0.000000 4.973109 6.202150 2.178747 10.481185 2.781269 4.166455 3.506115 4.524722 5.182758 5.342536 6.368410 6.632809 2.792500 1.121413 7.480964 7.595184 5.931653 6.923731 8.093883 7.024973 9.169287 8.235705 9.251636 2.521214 4.336613 4.256855 3.129004 5.355987 4.281023 6.584255 7.044799 3.833987 2.711340 3.046760 1.799596 0.000000 4.595679 6.342644 2.140440 9.553163 2.743489 4.219787 2.721223 4.014442 5.203264 5.134277 6.551114 6.449805 3.392444 1.101956 7.621731 7.576961 5.721020 6.421335 7.705634 6.166137 8.604149 7.249906 8.420096 3.046527 4.757225 3.203261 2.006801 4.559883 4.038169 6.894042 6.736790 4.238853 3.842317 3.574017 1.777896 1.799132 0.000000 5.243040 5.066644 7.203522 9.876462 5.953668 4.706114 6.263037 5.467804 3.450918 3.944142 2.176785 3.439722 7.329614 8.379554 1.095502 2.183776 5.361354 6.346190 6.930754 7.069758 8.062237 8.183610 8.649762 5.923505 4.739616 6.378438 7.300500 5.942189 5.888174 2.514502 4.345986 6.788532 7.229332 8.396659 9.271788 8.414132 8.636479 0.000000 6.067944 6.767143 7.694917 10.884010 6.243183 5.450783 5.997791 4.725523 3.930009 3.453724 3.436435 2.176831 8.253649 8.603815 2.183088 1.096053 6.676363 7.565774 8.442949 7.875070 9.464910 8.960688 9.718306 6.124291 5.902028 6.210554 6.867994 4.833688 4.998165 4.349457 2.502593 7.965397 8.195504 9.338992 9.630944 8.596279 8.567546 2.519808 0.000000 4.045737 2.554705 6.195057 4.620598 6.262836 5.081948 6.969517 7.663159 5.753729 6.958888 5.511421 7.783445 5.697734 7.612521 6.532651 7.606663 2.670722 2.167594 1.095221 3.432365 2.175298 3.918582 3.452952 7.059484 4.796327 6.380063 7.844251 8.198912 8.528403 4.770426 8.756928 4.624248 6.326568 6.059468 7.778044 8.278073 8.122136 6.689519 8.471954 0.000000 2.409127 4.022911 4.282447 4.616733 4.227503 3.825879 3.984586 4.893175 4.499704 4.937470 5.234388 5.959652 4.912303 5.391111 6.210653 6.529075 2.761243 2.172191 3.434555 1.093370 3.920986 2.170975 3.451050 5.333357 4.495968 2.969314 4.618443 5.029147 5.916493 5.322848 6.557262 4.425915 5.873497 5.328263 5.735921 6.328829 5.318439 6.952488 7.453335 4.327430 0.000000 5.823804 4.956691 7.948399 2.689696 8.151505 7.138281 8.564806 9.338928 7.780054 8.789414 7.641729 9.557428 7.630655 9.255802 8.522139 9.443596 4.664024 3.449449 2.170097 3.924467 1.096766 3.454318 2.189187 9.095448 7.067034 7.747015 9.336890 9.659787 10.316855 7.046178 10.417613 6.648004 8.435925 7.788028 9.283732 10.092718 9.607928 8.668014 10.226620 2.511349 5.017748 0.000000 4.817288 5.851509 6.548300 2.688429 6.695472 6.292309 6.349189 7.215888 6.891075 7.275391 7.437582 8.124007 7.051511 7.512724 8.271382 8.587847 4.711198 3.447715 3.920414 2.170004 3.453892 1.096854 2.188241 7.813623 6.858488 5.273010 6.823632 7.139247 8.264567 7.429152 8.630778 6.503520 8.091645 7.221904 7.632693 8.546045 7.363541 8.870094 9.389264 5.015422 2.504140 4.362258 0.000000 6.825337 7.211084 8.669542 1.016048 8.916978 8.335855 8.736974 9.581071 8.931954 9.472540 9.227804 10.232410 8.906356 9.685484 10.009255 10.487045 6.311268 4.844553 4.551538 4.057977 3.374379 2.664265 2.101839 10.023901 8.714423 7.682262 9.249371 9.529872 10.642550 9.029816 10.801063 8.214375 9.936080 8.957614 9.672470 10.722354 9.646841 10.416776 11.221118 5.514619 4.777124 3.703043 2.469423 0.000000 7.132124 6.937818 9.124823 1.016047 9.388840 8.604046 9.462759 10.288572 9.219720 9.973213 9.295028 10.717042 9.094325 10.270137 10.094117 10.778326 6.297228 4.844956 4.056320 4.554165 2.663948 3.374256 2.101728 10.446995 8.780728 8.479038 10.088761 10.380559 11.336460 8.906933 11.414582 8.259717 10.049136 9.144067 10.232220 11.246149 10.405428 10.349819 11.511374 4.782841 5.511643 2.470496 3.701771 1.743851 0.000000 0.3472951 0.1586593 0.1326297 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 16653 NPrTT= 84804 LenC2= 14426 LenP2D= 45040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.401324826519 -995.486700129279 -0.085375302760 -995.707861655865 -0.221161526585 -994.298084493930 1.409777161935 -995.643928563483 -1.345844069553 -995.822128143648 -0.178199580166 -995.823025770958 -0.000897627310 -995.823759591416 -0.000733820458 -995.823833983693 -0.000074392276 -995.823706398435 0.000127585257 -995.823705588786 0.000000809650 -995.823707284815 -0.000001696029 -995.823707585720 -0.000000300905 -995.823707674693 -0.000000088972 -995.823707680980 -0.000000006288 -995.823707681260 -0.000000000279 -995.823707681327 -0.000000000068 -995.823707681353 -0.000000000025 -995.823707681 18 9.923576949720e+02 -6.277498809284e+03 2.310933425028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.82333296e-01 9.30465384e-01 -1.50148633e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 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 0.018618880 -0.026982343 -0.025992420 0.013463644 -0.001225739 0.051772287 0.001762236 -0.007877138 0.003270878 0.012769635 -0.001175004 0.007674412 -0.015800975 -0.012660818 -0.013199769 0.024212600 0.026495081 0.005457491 -0.008128462 0.009146879 -0.004579345 -0.003028414 -0.002280700 0.001138530 0.005273715 0.005847055 -0.002350705 0.002073533 0.000963832 -0.005674544 0.003752829 0.005362725 0.009293098 -0.001121647 0.002181992 -0.003010939 -0.000518638 -0.015854149 0.005266106 0.003179981 -0.016444001 -0.006209041 -0.005589424 0.000439397 0.010155611 -0.005543512 0.010932332 -0.005854802 -0.046490756 -0.004984598 -0.028461481 0.038047093 -0.009480540 0.021855522 -0.026243813 0.006351996 0.007308136 -0.010284408 -0.005942496 -0.029363395 -0.001521120 0.008753082 0.019235257 0.013946111 -0.009858586 -0.011388842 -0.035679588 0.003675226 -0.021236425 0.007000605 0.012761398 0.006972443 0.002276332 -0.002711981 0.006469147 -0.002893454 -0.005173421 0.002700474 0.006656393 -0.004139669 -0.000001617 -0.002046812 0.003681562 -0.005443779 0.005962245 0.005400945 -0.002184058 0.001468898 -0.006053767 0.003827013 0.001437175 0.002136462 -0.006333170 -0.006155969 0.002313876 0.002128741 0.008320283 0.010563490 0.007412384 0.003731810 -0.003986771 -0.002683962 0.001755170 -0.004295899 0.004840962 0.009641654 0.011924358 -0.000847649 -0.002820133 0.003411672 -0.004828536 -0.003674116 0.001650451 0.005218210 -0.003695483 0.005961921 -0.000850814 0.003750736 -0.000001342 0.005322097 0.006440645 -0.000314228 0.001660139 -0.005978605 0.003046873 0.001173861 -0.002207621 -0.002138734 -0.006021256 -0.002233281 -0.000642761 -0.003337147 -0.003885974 0.001222083 -0.000299105 0.051772287 0.011912834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.871185899462 -995.871222071644 -0.000036172182 -995.871222010574 0.000000061070 -995.871222170678 -0.000000160104 -995.871222208240 -0.000000037562 -995.871222218537 -0.000000010296 -995.871222218841 -0.000000000304 -995.871222218853 -0.000000000012 -995.871222218874 -0.000000000021 -995.871222219 9 9.908158595657e+02 -6.095013166609e+03 2.220756314710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783805 -18.737836 -14.020034 -13.982878 -10.008870 -9.960657 -9.949482 -9.926591 -9.908119 -9.905849 -9.905601 -9.905320 -9.904433 -9.903828 -9.903409 -9.903256 -9.899759 -9.898504 -9.896548 -9.896385 -9.896003 -9.893776 -9.885972 -0.982817 -0.906426 -0.851556 -0.830098 -0.778701 -0.766218 -0.726918 -0.696738 -0.676815 -0.674508 -0.662858 -0.644957 -0.624882 -0.593287 -0.568420 -0.559643 -0.554438 -0.534700 -0.520569 -0.516638 -0.482986 -0.478855 -0.468040 -0.454670 -0.449526 -0.427961 -0.419855 -0.398453 -0.394962 -0.392816 -0.391301 -0.387211 -0.383334 -0.376385 -0.374522 -0.372080 -0.359555 -0.354224 -0.349143 -0.341057 -0.340548 -0.333776 -0.329697 -0.323562 -0.315182 -0.310203 -0.301322 -0.300352 -0.292647 -0.284868 -0.282164 -0.270101 -0.264201 -0.237452 -0.225772 -0.216608 -0.211526 -0.207363 -0.181571 -0.153306 -0.062394 -0.036101 -0.034552 -0.029320 0.025530 0.050227 0.064423 0.087755 0.090638 0.097404 0.098678 0.102504 0.109876 0.111479 0.119763 0.120324 0.123269 0.133921 0.136494 0.143536 0.144750 0.149965 0.156576 0.159858 0.163237 0.168787 0.170330 0.174467 0.177399 0.183053 0.187445 0.189873 0.197150 0.203416 0.212870 0.216348 0.217129 0.222256 0.231147 0.236268 0.239148 0.242773 0.254220 0.259319 0.265233 0.274365 0.278336 0.282155 0.287309 0.290704 0.299903 0.305121 0.312221 0.319387 0.322922 0.330681 0.332577 0.336703 0.337746 0.343219 0.352460 0.355060 0.357874 0.360098 0.366566 0.367482 0.371083 0.377824 0.383963 0.385928 0.392897 0.393800 0.400391 0.401143 0.407769 0.415352 0.422725 0.422964 0.428598 0.430696 0.433992 0.439304 0.441505 0.445577 0.460544 0.470484 0.474481 0.489633 0.491148 0.496355 0.503817 0.507364 0.519982 0.526092 0.539404 0.546451 0.562847 0.568547 0.587093 0.593642 0.601934 0.619107 0.631595 0.634681 0.642262 0.656156 0.663905 0.669084 0.690839 0.700346 0.732342 0.743724 0.753400 0.778455 0.785166 0.798979 0.810065 0.829608 0.843151 0.855530 0.861228 0.894581 0.902051 0.908147 0.923952 0.928348 0.937261 0.942560 0.951438 0.975552 0.980517 0.988875 1.000812 1.007779 1.026038 1.035889 1.043281 1.054250 1.058499 1.080050 1.089912 1.113231 1.121211 1.126697 1.139324 1.151066 1.154634 1.163591 1.188214 1.198588 1.218837 1.223171 1.250327 1.264730 1.272683 1.312736 1.324597 1.357742 1.366532 1.377385 1.399724 1.421685 1.477230 1.488645 1.529100 1.608893 1.779656 1.856964 22.282800 22.357394 22.493916 22.524753 22.562534 22.576596 22.587879 22.593088 22.603383 22.620132 22.640159 22.678503 22.684912 22.695615 22.719816 22.721834 22.748868 22.786076 22.806409 31.481462 31.578595 41.577569 41.596948 29.115139 29.116990 22.046880 22.049464 15.956336 15.957971 15.956865 15.958720 15.954264 15.953969 15.953520 15.954803 15.953207 15.957300 15.954819 15.955003 15.955816 15.957097 15.956724 15.955600 15.954385 15.954053 15.956458 2.458634 2.768598 1.860219 1.741584 1.494536 1.570167 1.480589 1.561451 1.612122 1.705732 1.595883 1.580812 1.449960 1.654702 1.611265 1.413987 1.466161 1.414879 1.536413 1.576107 1.235303 1.365809 1.559927 1.332614 1.299760 1.222839 1.217670 1.516926 1.376113 1.240214 1.245351 1.417646 1.326016 1.494157 1.363967 1.554154 1.204482 1.257073 1.193464 1.192620 1.418732 1.117791 1.481659 1.353648 1.316054 1.290720 1.386660 1.320921 1.328290 1.621434 1.519162 1.440317 1.604422 2.091883 1.213508 1.705979 1.632019 1.676035 1.564380 1.669024 1.898791 1.525209 1.381814 1.408161 1.949937 1.283228 1.936793 1.285291 1.307426 1.203517 1.342729 1.291445 1.282693 1.240704 1.521327 1.781580 1.316328 1.409358 1.284323 1.264893 1.164157 1.303142 1.336658 1.306647 1.356539 1.271957 1.325318 1.372001 1.271786 1.221279 1.424967 1.367845 1.741800 1.463210 1.408336 1.368918 1.495418 1.435213 1.465561 1.355787 1.607374 1.525538 1.451142 1.691550 1.427833 1.550680 1.470797 1.450991 1.416663 1.360800 1.439993 1.568948 1.442998 1.405916 1.663158 1.473616 1.402498 1.624380 1.452069 1.623556 1.800126 1.928237 2.078728 1.668119 1.921682 2.039677 1.747478 1.854993 1.590438 1.779913 1.986356 1.863725 1.592682 1.672776 1.743570 2.054655 2.056942 1.657607 2.169369 2.315718 1.892178 2.180769 2.289002 2.094469 1.945548 2.067872 2.173734 2.070579 1.928556 1.932307 2.102112 1.842335 2.094797 1.995911 2.198237 1.980841 1.905305 2.311715 1.915002 2.060287 2.102734 2.407659 3.183898 2.983724 2.976601 2.212415 2.155860 2.339496 2.576724 2.306225 2.396180 2.285017 2.470520 2.440196 2.456717 2.617741 2.248120 2.539406 2.407372 2.852216 2.540186 2.839323 2.911714 2.996636 2.918686 2.855997 2.906136 2.839170 2.889073 2.831042 2.933759 2.909044 2.805116 2.880011 2.996385 2.726869 2.898314 2.786908 2.966355 2.835647 2.916563 2.737960 2.806876 2.802950 2.726352 2.761874 2.722960 2.680611 2.756550 2.665024 2.653540 2.850469 2.826581 2.998695 2.724033 2.745959 2.727757 2.866709 3.108470 3.116797 3.062114 3.348824 3.075656 3.017038 3.181675 4.020914 5.220885 5.329207 57.410708 57.408440 57.409931 57.409251 57.397623 57.406586 57.402256 57.400693 57.408466 57.399461 57.410226 57.384004 57.394545 57.393536 57.397431 57.395829 57.394172 57.381953 57.386239 80.071067 80.070172 105.844489 105.839053 9.908158595657D+02 PT6501.600S 2017-05-27T17:48:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N 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 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0.51484 0.26519 0.51486 0.26646 0.49477 0.19516 0.49479 0.19511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N 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 -0.285749 -0.290300 -0.106471 -0.685194 -0.012496 -0.283916 -0.485164 -0.559147 0.330691 0.277013 -0.403294 -0.385188 -0.662044 -0.632360 -0.257251 -0.245293 0.201799 0.230887 -0.339328 -0.323729 -0.409697 -0.402476 0.500554 0.178430 0.295241 0.245642 0.206981 0.225711 0.222239 0.273065 0.230590 0.277670 0.187895 0.215580 0.220582 0.184857 0.224805 0.227290 0.225295 0.264208 0.263263 0.219966 0.218676 0.310064 0.310102 0.00000 -8.21618022e-01 -5.19330268e-01 -1.23378052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0883 -1.3200 -3.1360 3.9922 -100.0630 -125.6971 -130.5429 15.3820 4.0063 2.8916 18.7047 -6.9295 -11.7752 15.3820 4.0063 2.8916 -219.2737 -9.6704 -8.9591 -55.5077 -144.9271 -40.6512 -43.7632 -18.3271 0.4527 -37.7405 -4668.9420 -4178.6908 -1295.6130 -373.5774 220.8395 -997.4175 -169.9229 101.9774 -120.2447 -1405.6925 -1031.7215 -896.2665 43.2810 18.4245 -264.6111 0 -995.8712222 4.7E-9 2.457E-5 13.9064812,-5.1518918,-8.7545894,11.4361359,2.978613,2.1498465 C01 [X(C19H22N2O2)] -0.821618 -0.5193303 -1.2337805 @ 0.000097601 0.000031733 -0.000012205 -0.000008627 0.000010569 -0.000087659 -0.000017439 -0.000000909 -0.000003205 -0.000026695 -0.000011791 -0.000010723 0.000025432 -0.000011502 0.000023903 -0.000078135 -0.000027410 -0.000048090 -0.000006857 0.000002075 0.000007862 0.000006973 -0.000002185 -0.000008871 -0.000011778 0.000000767 0.000031177 -0.000018734 0.000016970 0.000012830 0.000033953 -0.000018302 -0.000034167 0.000013929 -0.000004710 -0.000014307 0.000025885 0.000017406 0.000015702 0.000009535 0.000016713 0.000024166 -0.000011678 0.000004419 0.000017731 -0.000002528 0.000011431 0.000001687 0.000008045 0.000000625 0.000134254 -0.000063371 -0.000041458 -0.000024067 0.000052289 0.000006195 0.000021356 0.000047720 0.000044946 0.000030428 -0.000041877 -0.000008229 -0.000018644 -0.000033531 -0.000022010 -0.000030280 0.000034061 0.000013911 0.000018369 -0.000010620 -0.000005114 -0.000010014 0.000002930 0.000002730 0.000011474 0.000001790 -0.000000941 -0.000011022 0.000013301 -0.000009063 -0.000013438 -0.000004591 -0.000006920 0.000001804 0.000011537 0.000004776 0.000001910 -0.000010373 -0.000000264 0.000019216 -0.000001685 0.000002224 -0.000002388 -0.000015922 -0.000009578 -0.000002443 -0.000005785 -0.000001443 -0.000003972 0.000002488 -0.000008221 -0.000007002 -0.000003490 -0.000008979 -0.000016331 -0.000001222 -0.000003110 -0.000000473 -0.000008542 0.000009829 -0.000019719 0.000000050 -0.000000531 0.000006056 -0.000000703 0.000003994 0.000003062 -0.000007798 0.000004449 -0.000001352 -0.000007169 -0.000012616 -0.000008367 0.000005033 -0.000005751 0.000003861 -0.000003819 0.000010245 -0.000002369 0.000006745 0.000004913 -0.000000551 0.000003668 0.000000118 0.000004811 288.2154999999998 AuxInfo=1/0/N:13,14,16,15,12,11,19,20,8,21,22,7,10,18,23,9,5,6,17,4,3,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s9;s10;s3;s3;s11;s12s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000059272 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:13,14,16,15,12,11,19,20,8,21,22,7,10,18,23,9,5,6,17,4,3,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s9;s10;s3;s3;s11;s12s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30367.inp" -scrdir="/scratch/" chk=000059272-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000059272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 14 14 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 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 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 2 2 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 (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| 0.000230 0.000066 0.085018 0.025800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562242e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1887.5697783521 274 640 274 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:13,14,16,15,12,11,19,20,8,21,22,7,10,18,23,9,5,6,17,4,3,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s9;s10;s3;s3;s11;s12s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341682 0.000000 2.924335 4.281029 0.000000 6.413084 6.507279 8.373271 0.000000 2.458096 4.088879 1.488621 8.615803 0.000000 1.510523 2.786046 2.530605 7.911109 1.542902 0.000000 2.936502 5.067599 2.525966 8.594196 1.548561 2.499556 0.000000 3.700533 5.656613 3.866644 9.432991 2.538704 3.003982 1.544239 0.000000 2.457393 3.553536 3.879408 8.529207 2.549272 1.521678 2.900732 2.565614 0.000000 3.366891 4.900813 4.376675 9.201836 2.911975 2.567944 2.565308 1.524334 1.421609 0.000000 3.219109 3.430424 5.034117 8.717729 3.831848 2.529927 4.314950 3.863382 1.418859 2.458130 0.000000 4.561401 5.851812 5.789371 9.972846 4.316082 3.853714 3.874312 2.549422 2.443448 1.417367 2.810500 0.000000 3.313501 3.777024 1.481087 8.467672 2.493943 2.904418 3.857418 5.032408 4.365540 5.210550 5.211470 6.574325 0.000000 4.333713 5.745205 1.479662 9.483793 2.463393 3.843907 3.051442 4.353411 5.009998 5.215286 6.251759 6.582648 2.426947 0.000000 4.460528 4.702554 6.300790 9.532320 4.985029 3.836848 5.200464 4.372371 2.459419 2.848645 1.409543 2.444543 6.576593 7.427740 0.000000 5.013563 5.780708 6.618239 10.130661 5.179256 4.354808 5.021050 3.855048 2.833982 2.464375 2.440708 1.410613 7.164326 7.569375 1.415445 0.000000 1.401983 1.263944 3.832219 5.722056 3.645149 2.483342 4.327612 5.042114 3.333879 4.482177 3.573221 5.519689 3.717526 5.298866 4.820624 5.668390 0.000000 2.389825 2.435920 4.748200 4.244020 4.749870 3.789968 5.138085 5.937434 4.543595 5.502885 4.774861 6.464423 4.734786 6.125393 5.864806 6.628033 1.478721 0.000000 3.701987 2.895026 5.939981 3.725720 6.031694 4.972574 6.535290 7.296125 5.670273 6.734040 5.630888 7.596782 5.669039 7.320173 6.647552 7.566742 2.494483 1.421780 0.000000 2.773928 3.715755 4.889538 3.728029 4.924643 4.283190 4.915979 5.787726 4.981553 5.628274 5.473048 6.592111 5.232854 6.099404 6.464532 6.968233 2.544028 1.421722 2.447458 0.000000 4.845959 4.295795 7.006684 2.449368 7.179627 6.223711 7.516897 8.312546 6.887843 7.836569 6.880494 8.652013 6.818805 8.307527 7.804088 8.644309 3.791716 2.456614 1.401412 2.827701 0.000000 4.176093 4.888853 6.136186 2.449366 6.273378 5.685202 6.153748 7.019361 6.330529 6.905309 6.751897 7.781159 6.458018 7.248548 7.648936 8.123983 3.823872 2.454771 2.823565 1.402382 2.459243 0.000000 5.055184 5.142315 7.110078 1.390763 7.302871 6.543445 7.371748 8.210548 7.190965 7.930247 7.389377 8.752263 7.181761 8.294072 8.270488 8.912788 4.331364 2.853258 2.454627 2.457472 1.428851 1.428672 0.000000 3.409014 4.697570 2.152003 9.697052 1.128428 2.134013 2.179713 2.661268 2.754624 2.987564 3.932727 4.260826 2.866253 2.685315 4.971518 5.105142 4.491873 5.725832 6.946687 6.007612 8.159936 7.372861 8.366265 0.000000 2.110509 2.288267 2.815027 8.183127 2.211541 1.102862 3.486982 3.982778 2.156423 3.410710 2.655389 4.566647 2.599519 4.145130 4.044107 4.826617 2.497315 3.952354 4.913464 4.744284 6.258348 6.125597 6.794859 2.502024 0.000000 2.487681 4.805437 2.832958 7.583695 2.159925 2.665936 1.104644 2.195481 3.135866 2.942922 4.452965 4.184145 4.110323 3.562652 5.354929 5.242547 3.850164 4.391942 5.812922 3.964368 6.673233 5.134873 6.404853 3.077265 3.709088 0.000000 3.881507 5.999581 2.721392 9.187746 2.202749 3.475930 1.103046 2.169077 3.957966 3.492088 5.376754 4.699991 4.175099 2.679517 6.226364 5.942724 5.243809 5.963435 7.363984 5.607260 8.276195 6.752331 8.027477 2.616703 4.365645 1.782105 0.000000 4.320734 6.407968 4.697202 9.484209 3.495279 3.914614 2.186149 1.106930 3.377153 2.165304 4.564084 2.744324 5.958143 5.092689 4.866007 4.118782 5.658573 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4.721728 6.455412 1.101127 3.390068 6.127414 6.876717 2.797472 3.845490 4.671093 4.556997 5.876909 5.785242 6.374553 3.340936 2.126244 4.198997 4.689089 6.136018 5.662113 4.346320 7.316874 0.000000 3.997890 4.184269 2.184324 9.456334 2.809869 3.201550 4.299175 5.247412 4.478199 5.330651 5.211949 6.616028 1.120635 2.806381 6.523064 7.134877 4.384824 5.570485 6.443329 6.191601 7.673172 7.461353 8.143292 2.733868 2.673387 4.772489 4.607019 6.268684 5.313108 4.986036 7.385715 1.800303 0.000000 4.122146 4.486932 2.110888 8.543414 3.428246 3.946392 4.629205 5.932659 5.434049 6.238239 6.281517 7.622450 1.104301 2.586564 7.657956 8.247323 4.391655 5.177363 5.998846 5.589567 7.023012 6.673861 7.340238 3.822103 3.657835 4.794991 4.767041 6.795542 6.180824 6.024674 8.347497 1.776016 1.797205 0.000000 4.925730 6.137183 2.115683 9.478695 3.411338 4.639260 4.026498 5.407052 5.932898 6.242669 7.116163 7.629730 2.603492 1.104189 8.355899 8.580097 5.709002 6.391795 7.480739 6.349591 8.381995 7.383856 8.355651 3.705303 4.813902 4.361105 3.623330 6.099697 5.468208 7.194855 8.091307 3.578394 3.083459 2.272416 0.000000 4.973109 6.202150 2.178748 10.481186 2.781269 4.166456 3.506115 4.524722 5.182758 5.342536 6.368411 6.632809 2.792501 1.121413 7.480964 7.595184 5.931653 6.923732 8.093883 7.024974 9.169286 8.235704 9.251636 2.521214 4.336614 4.256856 3.129004 5.355987 4.281024 6.584256 7.044799 3.833988 2.711340 3.046760 1.799596 0.000000 4.595678 6.342643 2.140439 9.553163 2.743489 4.219787 2.721223 4.014442 5.203263 5.134276 6.551115 6.449805 3.392443 1.101955 7.621730 7.576961 5.721020 6.421335 7.705634 6.166137 8.604149 7.249906 8.420095 3.046526 4.757225 3.203261 2.006801 4.559884 4.038169 6.894042 6.736790 4.238853 3.842317 3.574016 1.777896 1.799131 0.000000 5.243040 5.066645 7.203522 9.876463 5.953669 4.706114 6.263038 5.467804 3.450919 3.944142 2.176784 3.439722 7.329614 8.379554 1.095502 2.183775 5.361355 6.346190 6.930754 7.069759 8.062238 8.183610 8.649762 5.923506 4.739615 6.378438 7.300500 5.942190 5.888175 2.514502 4.345987 6.788532 7.229332 8.396659 9.271788 8.414132 8.636479 0.000000 6.067943 6.767142 7.694917 10.884009 6.243183 5.450782 5.997791 4.725523 3.930008 3.453724 3.436435 2.176831 8.253649 8.603815 2.183088 1.096053 6.676363 7.565773 8.442948 7.875070 9.464909 8.960688 9.718305 6.124291 5.902027 6.210553 6.867994 4.833688 4.998165 4.349456 2.502593 7.965396 8.195503 9.338992 9.630944 8.596278 8.567545 2.519808 0.000000 4.045737 2.554705 6.195057 4.620599 6.262835 5.081948 6.969516 7.663159 5.753729 6.958887 5.511421 7.783445 5.697734 7.612521 6.532651 7.606662 2.670721 2.167594 1.095220 3.432365 2.175299 3.918582 3.452952 7.059484 4.796326 6.380062 7.844251 8.198912 8.528403 4.770427 8.756928 4.624247 6.326568 6.059467 7.778043 8.278073 8.122136 6.689519 8.471953 0.000000 2.409127 4.022910 4.282446 4.616733 4.227502 3.825879 3.984585 4.893174 4.499703 4.937469 5.234388 5.959652 4.912303 5.391111 6.210652 6.529074 2.761242 2.172190 3.434555 1.093371 3.920986 2.170976 3.451050 5.333357 4.495967 2.969313 4.618443 5.029147 5.916493 5.322847 6.557261 4.425914 5.873496 5.328263 5.735920 6.328828 5.318439 6.952487 7.453334 4.327429 0.000000 5.823804 4.956691 7.948398 2.689697 8.151505 7.138281 8.564806 9.338928 7.780053 8.789414 7.641729 9.557428 7.630655 9.255802 8.522139 9.443595 4.664024 3.449449 2.170096 3.924467 1.096766 3.454318 2.189187 9.095449 7.067034 7.747014 9.336891 9.659788 10.316856 7.046178 10.417613 6.648003 8.435925 7.788028 9.283731 10.092718 9.607927 8.668014 10.226619 2.511349 5.017748 0.000000 4.817287 5.851508 6.548299 2.688429 6.695471 6.292309 6.349189 7.215888 6.891075 7.275391 7.437582 8.124007 7.051511 7.512723 8.271382 8.587846 4.711197 3.447714 3.920414 2.170002 3.453891 1.096854 2.188241 7.813623 6.858488 5.273009 6.823632 7.139247 8.264567 7.429152 8.630777 6.503520 8.091645 7.221904 7.632693 8.546045 7.363541 8.870094 9.389263 5.015422 2.504140 4.362258 0.000000 6.825337 7.211084 8.669541 1.016047 8.916977 8.335856 8.736974 9.581071 8.931953 9.472539 9.227804 10.232410 8.906356 9.685484 10.009255 10.487045 6.311268 4.844552 4.551538 4.057976 3.374378 2.664265 2.101839 10.023901 8.714422 7.682261 9.249371 9.529872 10.642551 9.029816 10.801063 8.214375 9.936080 8.957614 9.672470 10.722354 9.646841 10.416776 11.221117 5.514619 4.777125 3.703043 2.469423 0.000000 7.132124 6.937818 9.124823 1.016047 9.388840 8.604047 9.462759 10.288572 9.219720 9.973213 9.295028 10.717042 9.094325 10.270136 10.094117 10.778326 6.297228 4.844956 4.056320 4.554164 2.663948 3.374256 2.101728 10.446996 8.780728 8.479037 10.088761 10.380559 11.336460 8.906934 11.414582 8.259716 10.049137 9.144067 10.232220 11.246149 10.405427 10.349819 11.511373 4.782841 5.511644 2.470497 3.701771 1.743851 0.000000 C19H22N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:13,14,16,15,12,11,19,20,8,21,22,7,10,18,23,9,5,6,17,4,3,2,1/E:(1,2)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,22.1/rA:45OO1NNCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s9;s10;s3;s3;s11;s12s15;s1s2;s17;s18;s18;s19;s20;s4s21s22;s5;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s19;s20;s21;s22;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3472951 0.1586593 0.1326297 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= 16653 NPrTT= 84804 LenC2= 14426 LenP2D= 45040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.479776578161 -995.612402604872 -0.132626026712 -995.687743652424 -0.075341047552 -994.889235686932 0.798507965492 -995.796255918969 -0.907020232037 -995.856779828730 -0.060523909760 -995.870529325934 -0.013749497205 -995.871068545940 -0.000539220006 -995.871181025454 -0.000112479514 -995.871191386325 -0.000010360871 -995.871203255208 -0.000011868883 -995.871202512198 0.000000743010 -995.871203901977 -0.000001389779 -995.871204173268 -0.000000271291 -995.871204295785 -0.000000122517 -995.871204301014 -0.000000005229 -995.871204301393 -0.000000000379 -995.871204301472 -0.000000000079 -995.871204301474 -0.000000000002 -995.871204301 19 9.908160342001e+02 -6.095013688956e+03 2.220756672102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133175. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.97D+02 1.84D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.49D+02 2.78D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.74D-01 9.32D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.30D-04 2.24D-03. 87 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.27D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.48D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.42D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 635 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.573 5.279 204.082 1.223 -13.912 205.031 496.598 2.154 326.437 -6.292 -45.458 446.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5225.200S 2017-05-27T18:10:15.000+02:00 -18.78381 -18.73784 -14.02004 -13.98288 -10.00887 -9.96065 -9.94948 -9.92659 -9.90810 -9.90585 -9.90560 -9.90532 -9.90443 -9.90384 -9.90340 -9.90325 -9.89975 -9.89850 -9.89654 -9.89638 -9.89599 -9.89377 -9.88597 -0.98282 -0.90643 -0.85156 -0.83010 -0.77869 -0.76621 -0.72691 -0.69674 -0.67682 -0.67451 -0.66286 -0.64496 -0.62489 -0.59329 -0.56842 -0.55964 -0.55444 -0.53469 -0.52057 -0.51664 -0.48298 -0.47885 -0.46804 -0.45466 -0.44952 -0.42796 -0.41985 -0.39845 -0.39496 -0.39282 -0.39130 -0.38721 -0.38333 -0.37639 -0.37452 -0.37208 -0.35955 -0.35422 -0.34914 -0.34106 -0.34055 -0.33378 -0.32970 -0.32356 -0.31518 -0.31020 -0.30132 -0.30035 -0.29264 -0.28487 -0.28216 -0.27010 -0.26420 -0.23745 -0.22577 -0.21661 -0.21153 -0.20736 -0.18157 -0.15330 -0.06239 -0.03610 -0.03455 -0.02933 0.02553 0.05023 0.06443 0.08775 0.09064 0.09740 0.09868 0.10251 0.10988 0.11149 0.11976 0.12033 0.12327 0.13392 0.13649 0.14354 0.14476 0.14997 0.15658 0.15986 0.16324 0.16878 0.17034 0.17447 0.17740 0.18304 0.18745 0.18987 0.19715 0.20341 0.21288 0.21635 0.21712 0.22225 0.23113 0.23627 0.23914 0.24277 0.25422 0.25933 0.26524 0.27437 0.27835 0.28217 0.28732 0.29074 0.29989 0.30512 0.31223 0.31939 0.32291 0.33068 0.33259 0.33669 0.33773 0.34322 0.35246 0.35506 0.35789 0.36009 0.36657 0.36748 0.37107 0.37781 0.38399 0.38594 0.39289 0.39380 0.40043 0.40115 0.40778 0.41539 0.42275 0.42297 0.42862 0.43071 0.43401 0.43931 0.44150 0.44559 0.46057 0.47048 0.47449 0.48964 0.49115 0.49635 0.50380 0.50739 0.51997 0.52608 0.53942 0.54645 0.56286 0.56853 0.58710 0.59365 0.60193 0.61911 0.63158 0.63468 0.64226 0.65615 0.66390 0.66908 0.69083 0.70034 0.73234 0.74374 0.75340 0.77846 0.78515 0.79898 0.81007 0.82962 0.84318 0.85554 0.86123 0.89459 0.90206 0.90815 0.92395 0.92836 0.93727 0.94256 0.95145 0.97556 0.98053 0.98888 1.00081 1.00779 1.02604 1.03587 1.04330 1.05422 1.05850 1.08005 1.08991 1.11325 1.12122 1.12671 1.13934 1.15109 1.15464 1.16361 1.18822 1.19860 1.21884 1.22319 1.25033 1.26473 1.27270 1.31273 1.32457 1.35774 1.36653 1.37738 1.39971 1.42167 1.47724 1.48863 1.52912 1.60891 1.77964 1.85697 22.28280 22.35740 22.49392 22.52476 22.56254 22.57660 22.58788 22.59309 22.60339 22.62013 22.64016 22.67851 22.68492 22.69562 22.71982 22.72184 22.74887 22.78608 22.80642 31.48146 31.57860 41.57757 41.59695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N 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 -0.285636 -0.290270 -0.106438 -0.685204 -0.012409 -0.284229 -0.485148 -0.559274 0.330519 0.277324 -0.403365 -0.385154 -0.662035 -0.632466 -0.257237 -0.245305 0.201740 0.230761 -0.339274 -0.323690 -0.409603 -0.402474 0.500525 0.178422 0.295271 0.245647 0.207002 0.225713 0.222232 0.273146 0.230591 0.277669 0.187903 0.215561 0.220589 0.184894 0.224845 0.227283 0.225302 0.264198 0.263279 0.219947 0.218669 0.310069 0.310108 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.285636 -0.290270 -0.106438 -0.065026 0.166013 0.011042 -0.032499 -0.111330 0.330519 0.277324 -0.130220 -0.154563 0.019099 -0.002138 -0.029954 -0.020003 0.201740 0.230761 -0.075075 -0.060411 -0.189656 -0.183806 0.500525 0.00000 1.00557182e+00 1.98888300e-01 -1.19017099e+00 2.92572967e+02 5.27925316e+00 2.04082466e+02 1.22321784e+00 -1.39120877e+01 2.05030623e+02 -10.3855 -2.4896 -0.4078 -0.0007 -0.0004 0.0000 17.6284 21.0400 44.5755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5772 20.8395 44.5527 47.5227 63.0223 73.0454 101.6985 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