Gaussian 09 GINC-KIMIK2064 CBGUSER 000270593 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:26,25,22,23,18,19,20,21,13,14,15,16,9,10,24,17,11,12,8,6,7,5,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s6;s7;s11;s11;s12;s12;s1s3;s13;s14;s15;s16;s18s19;s20s21;s2s4;s17;s24;s9;s10;s3;s13;s14;s15;s16;s4;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3316.inp" -scrdir="/scratch/" chk=000270593.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 000270593 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 25 26 26 26 17 24 5 17 29 8 24 34 6 7 9 11 10 12 9 10 27 28 13 14 15 16 18 30 19 31 20 32 21 33 25 22 35 22 36 23 37 23 38 39 40 26 41 42 43 44 45 46 1.2188 1.2128 1.4436 1.4011 1.016 1.4299 1.4164 1.0221 1.4124 1.4111 1.398 1.4819 1.3982 1.4823 1.404 1.4095 1.0981 1.0885 1.4028 1.4037 1.4032 1.4029 1.3976 1.0889 1.3966 1.0943 1.3967 1.0957 1.3976 1.0882 1.5041 1.3985 1.0885 1.3991 1.0889 1.3991 1.0891 1.3986 1.0884 1.0881 1.0881 1.5035 1.0978 1.1025 1.0977 1.0983 1.1041 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 8 8 24 3 3 6 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 6 6 13 7 7 15 11 11 18 11 11 19 12 12 20 12 12 21 1 1 3 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 2 2 4 17 17 17 41 41 42 24 24 24 44 44 45 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 26 26 26 17 29 29 24 34 34 6 7 7 9 11 11 10 12 12 9 10 10 8 27 27 8 28 28 13 14 14 15 16 16 18 30 30 19 31 31 20 32 32 21 33 33 3 25 25 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 4 26 26 41 42 43 42 43 43 44 45 46 45 46 46 122.5413 115.5596 121.7757 126.0858 115.4454 118.4685 119.8978 119.9633 120.1237 119.9129 121.1678 118.9174 119.662 121.593 118.7448 122.4703 117.236 120.2917 119.9144 119.6249 120.4574 120.0655 119.0148 120.917 120.1629 119.7615 120.0692 119.862 120.0521 120.0791 119.7827 119.994 120.2219 119.7881 119.7321 120.4798 119.7826 119.6913 120.5233 119.7856 119.9992 120.2151 121.7204 123.9299 114.3487 120.1863 119.8097 120.003 120.194 119.7679 120.0376 120.2046 119.736 120.0593 120.1755 119.8449 119.9796 119.9786 120.0142 120.0065 119.9719 120.0069 120.0212 122.5456 123.9579 113.496 112.3347 109.7159 112.3853 106.9771 108.1534 106.9936 112.5451 109.6133 112.7483 106.6826 108.1562 106.7594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 29 29 5 5 29 29 24 24 34 34 8 8 34 34 3 3 7 7 3 3 6 6 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 4 4 10 10 4 4 9 9 6 6 14 14 6 6 13 13 7 7 16 16 7 7 15 15 11 11 30 30 11 11 31 31 12 12 32 32 12 12 33 33 1 1 1 3 3 3 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 5 5 5 5 17 17 17 17 8 8 8 8 24 24 24 24 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 1 25 1 25 9 10 9 10 2 26 2 26 9 11 9 11 10 12 10 12 8 27 8 27 13 14 13 14 8 28 8 28 15 16 15 16 6 27 6 27 7 28 7 28 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 41 42 43 41 42 43 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 40 44 45 46 44 45 46 -93.284 88.1359 82.7419 -95.8381 -1.6272 178.7293 -177.4096 2.947 -6.4971 174.0017 173.2921 -6.2091 -1.2514 179.0124 178.9651 -0.7711 -176.4651 4.0421 2.1126 -177.3801 176.8256 -3.379 -1.7512 178.0442 -1.2486 179.4081 178.2555 -1.0878 -114.7947 66.1279 65.7076 -113.3697 0.5366 179.9367 -179.2646 0.1354 -69.7067 111.2467 110.0905 -68.956 -179.4508 -0.1131 0.0355 179.3733 179.8355 0.447 0.3229 -179.0656 -179.4129 0.1632 -0.3384 179.2377 179.1907 -0.7557 0.1125 -179.8339 -178.8288 1.776 0.2175 -179.1777 179.0522 -1.089 0.0078 179.8666 0.298 179.9272 -179.2771 0.3521 0.1549 -179.6145 -179.8991 0.3315 -0.2202 179.8002 179.1698 -0.8097 -0.2312 179.8605 179.9103 0.002 118.2908 -0.5618 -119.4674 -62.0747 179.0726 60.1671 -0.0319 179.6738 -179.6603 0.0453 -0.1958 -179.9015 179.5729 -0.1328 -0.0023 179.9877 179.9772 -0.0327 0.2292 -179.7608 -179.8626 0.1473 118.5095 -0.0389 -118.8125 -61.7586 179.693 60.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16424 LenP2D= 50909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.83D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00278 0.00349 0.00565 0.00781 0.01282 0.01386 0.01547 0.01618 0.01700 0.01736 0.01743 0.01796 0.01877 0.01933 0.02015 0.02028 0.02062 0.02065 0.02082 0.02084 0.02093 0.02097 0.02101 0.02104 0.02105 0.02108 0.02109 0.02110 0.02114 0.02117 0.02164 0.02187 0.02587 0.02678 0.02850 0.03143 0.03944 0.04629 0.06414 0.06936 0.07442 0.07661 0.14298 0.15133 0.15844 0.15916 0.15960 0.15988 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16016 0.16028 0.16039 0.16060 0.16118 0.16272 0.16425 0.20608 0.21995 0.22007 0.22031 0.22041 0.22519 0.23020 0.23178 0.23428 0.23565 0.23807 0.24675 0.24821 0.24905 0.24952 0.25002 0.25087 0.25290 0.30403 0.31524 0.32099 0.33218 0.33265 0.33486 0.33718 0.33863 0.33944 0.33975 0.34108 0.34175 0.34383 0.34626 0.34925 0.34939 0.34952 0.34988 0.35006 0.35013 0.35028 0.35040 0.35163 0.36259 0.38628 0.39133 0.41331 0.41548 0.41638 0.41658 0.42010 0.42669 0.43033 0.44007 0.44293 0.44850 0.45126 0.45169 0.45376 0.45452 0.45577 0.45699 0.45902 0.46033 0.46071 0.46634 0.49514 0.51664 0.58196 0.79934 0.96636 RFO step: Lambda=-1.26066093D-08. 1 2 3 0.00158005 0.00000455 0.00000000 0.00000438 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.39874 2.39157 2.73831 2.62144 1.93279 2.69096 2.64250 1.93176 2.69761 2.69813 2.67772 2.82971 2.67089 2.82978 2.67402 2.67664 2.06174 2.07376 2.68512 2.68571 2.68498 2.68623 2.66920 2.07161 2.66812 2.06979 2.66880 2.06951 2.66941 2.07248 2.88282 2.67204 2.07081 2.67345 2.07101 2.67336 2.07086 2.67211 2.07108 2.07094 2.07091 2.88692 2.08782 2.08333 2.08581 2.08638 2.08458 2.08635 2.19752 2.03350 2.05104 2.24659 2.01003 2.02655 2.08792 2.08930 2.09809 2.09130 2.13664 2.05514 2.07293 2.14863 2.06125 2.15060 2.04670 2.08580 2.09863 2.10037 2.08395 2.11953 2.06826 2.09521 2.09327 2.11653 2.07209 2.12117 2.08879 2.07206 2.10769 2.08267 2.09280 2.10195 2.08625 2.09440 2.10068 2.08451 2.09772 2.10893 2.08231 2.09173 2.14320 2.13211 2.00776 2.09659 2.08957 2.09701 2.10239 2.08546 2.09525 2.10385 2.08417 2.09512 2.09531 2.09120 2.09667 2.08553 2.09817 2.09944 2.08549 2.09935 2.09834 2.15793 2.12590 1.99934 1.90129 1.90122 1.98455 1.87513 1.89572 1.90293 1.90037 1.90039 1.99182 1.87047 1.89650 1.90058 -1.66546 1.61037 1.42369 -1.58367 -0.02813 3.09776 -3.11680 0.00908 -0.06771 3.08740 3.06930 -0.05877 -0.01553 3.12023 3.13068 -0.01675 -2.99170 0.13339 0.01497 3.14006 2.99832 -0.11331 -0.00825 -3.11987 -0.01267 -3.13126 -3.13852 0.02608 -2.24518 0.95175 0.88023 -2.20603 -0.00076 3.12042 3.11237 -0.04963 -0.99342 2.20086 2.17795 -0.91096 -3.12405 -0.00525 0.00373 3.12254 3.13165 0.01078 0.00305 -3.11782 -3.10461 0.04433 -0.01695 3.13200 3.09807 -0.00671 0.01116 -3.09363 -3.09600 0.02043 -0.00661 3.10983 3.10164 -0.06229 0.01125 3.13051 0.00970 -3.13589 -3.13929 -0.00170 0.00187 -3.12575 3.10648 -0.02113 -0.00153 3.13037 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0.00000 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00006 -0.00003 -0.00001 0.00001 -0.00436 -0.00443 -0.00433 -0.00477 -0.00483 -0.00473 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 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0.00002 -0.00003 0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00011 0.00006 0.00002 -0.00002 -0.00160 -0.00156 -0.00156 -0.00169 -0.00165 -0.00165 -0.00004 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00005 -0.00008 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00007 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00015 0.00001 -0.00010 0.00011 -0.00002 0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00005 -0.00003 -0.00008 0.00002 0.00006 -0.00007 0.00013 -0.00006 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00008 -0.00007 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00006 0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00009 0.00015 -0.00004 -0.00001 0.00013 -0.00015 0.00011 0.00014 0.00137 0.00140 0.00062 0.00058 -0.00066 -0.00069 -0.00054 -0.00043 -0.00035 -0.00024 0.00032 0.00083 0.00013 0.00064 -0.00002 -0.00015 -0.00006 -0.00019 0.00000 -0.00005 0.00002 -0.00003 0.00004 0.00003 0.00017 0.00015 -0.00052 -0.00056 -0.00065 -0.00068 0.00003 0.00005 0.00008 0.00010 -0.00006 -0.00007 -0.00012 -0.00012 0.00012 0.00013 0.00001 0.00002 -0.00015 -0.00017 -0.00005 -0.00007 -0.00005 -0.00001 -0.00001 0.00004 0.00009 0.00020 0.00006 0.00017 0.00001 0.00008 0.00002 0.00008 0.00003 0.00005 0.00002 0.00004 -0.00005 -0.00002 -0.00010 -0.00007 -0.00004 -0.00005 -0.00015 -0.00016 -0.00002 -0.00001 -0.00009 -0.00008 -0.00006 -0.00001 -0.00007 -0.00003 -0.00057 -0.00060 -0.00056 -0.00053 -0.00056 -0.00052 0.00007 0.00004 0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00004 0.00001 -0.00001 -0.00596 -0.00599 -0.00589 -0.00646 -0.00649 -0.00639 2.39871 2.39156 2.73832 2.62146 1.93279 2.69097 2.64253 1.93176 2.69762 2.69814 2.67778 2.82963 2.67088 2.82979 2.67399 2.67666 2.06174 2.07376 2.68518 2.68570 2.68497 2.68624 2.66918 2.07162 2.66812 2.06978 2.66881 2.06952 2.66942 2.07248 2.88284 2.67206 2.07081 2.67344 2.07101 2.67336 2.07086 2.67212 2.07108 2.07094 2.07091 2.88693 2.08781 2.08333 2.08581 2.08631 2.08465 2.08635 2.19755 2.03352 2.05104 2.24659 2.01003 2.02655 2.08805 2.08915 2.09810 2.09120 2.13675 2.05512 2.07301 2.14854 2.06126 2.15059 2.04670 2.08582 2.09871 2.10032 2.08393 2.11945 2.06828 2.09527 2.09320 2.11666 2.07203 2.12116 2.08879 2.07206 2.10773 2.08267 2.09277 2.10198 2.08627 2.09435 2.10068 2.08450 2.09773 2.10892 2.08229 2.09176 2.14319 2.13219 2.00770 2.09660 2.08956 2.09702 2.10241 2.08544 2.09525 2.10384 2.08417 2.09513 2.09531 2.09119 2.09667 2.08550 2.09820 2.09945 2.08550 2.09934 2.09834 2.15792 2.12594 1.99931 1.90134 1.90125 1.98450 1.87511 1.89571 1.90290 1.90028 1.90054 1.99179 1.87046 1.89663 1.90043 -1.66536 1.61050 1.42505 -1.58227 -0.02751 3.09834 -3.11746 0.00839 -0.06825 3.08697 3.06896 -0.05902 -0.01520 3.12107 3.13081 -0.01610 -2.99172 0.13324 0.01491 3.13987 2.99832 -0.11336 -0.00822 -3.11990 -0.01263 -3.13123 -3.13835 0.02623 -2.24570 0.95119 0.87959 -2.20671 -0.00073 3.12047 3.11245 -0.04954 -0.99349 2.20078 2.17783 -0.91108 -3.12394 -0.00512 0.00374 3.12256 3.13150 0.01061 0.00300 -3.11789 -3.10467 0.04433 -0.01696 3.13203 3.09816 -0.00651 0.01121 -3.09346 -3.09600 0.02051 -0.00659 3.10991 3.10167 -0.06224 0.01127 3.13055 0.00965 -3.13591 -3.13939 -0.00176 0.00183 -3.12579 3.10633 -0.02129 -0.00155 3.13036 -3.11786 0.01405 -0.00778 3.13066 -3.12694 0.01150 1.20778 -0.83272 -2.95864 -1.91818 2.32451 0.19858 0.00363 3.13532 -3.13397 -0.00229 -0.00934 -3.14102 3.11820 -0.01348 0.00516 -3.14055 -3.12668 0.01078 -0.00053 -3.13800 -3.13896 0.00675 1.08764 -0.94631 -3.07348 -2.04874 2.20049 0.07333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.010804 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.824095e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 25 26 26 26 17 24 5 17 29 8 24 34 6 7 9 11 10 12 9 10 27 28 13 14 15 16 18 30 19 31 20 32 21 33 25 22 35 22 36 23 37 23 38 39 40 26 41 42 43 44 45 46 1.2694 1.2656 1.4491 1.3872 1.0228 1.424 1.3984 1.0222 1.4275 1.4278 1.417 1.4974 1.4134 1.4975 1.415 1.4164 1.091 1.0974 1.4209 1.4212 1.4208 1.4215 1.4125 1.0962 1.4119 1.0953 1.4123 1.0951 1.4126 1.0967 1.5255 1.414 1.0958 1.4147 1.0959 1.4147 1.0959 1.414 1.096 1.0959 1.0959 1.5277 1.1048 1.1024 1.1038 1.1041 1.1031 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 17 8 8 24 3 3 6 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 6 6 13 7 7 15 11 11 18 11 11 19 12 12 20 12 12 21 1 1 3 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 2 2 4 17 17 17 41 41 42 24 24 24 44 44 45 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 26 26 26 17 29 29 24 34 34 6 7 7 9 11 11 10 12 12 9 10 10 8 27 27 8 28 28 13 14 14 15 16 16 18 30 30 19 31 31 20 32 32 21 33 33 3 25 25 22 35 35 22 36 36 23 37 37 23 38 38 19 39 39 21 40 40 4 26 26 41 42 43 42 43 43 44 45 46 45 46 46 125.9088 116.5108 117.516 128.7203 115.1665 116.1128 119.6288 119.7083 120.2115 119.8225 122.4203 117.7508 118.7704 123.1072 118.101 123.2203 117.2674 119.5078 120.2429 120.3425 119.4017 121.4399 118.5028 120.0469 119.9355 121.2682 118.7222 121.5339 119.6789 118.7201 120.7618 119.3283 119.9086 120.4328 119.5334 120.0001 120.36 119.4336 120.1906 120.8327 119.3078 119.8472 122.7964 122.1609 115.0363 120.126 119.7238 120.1498 120.4582 119.4882 120.0488 120.5418 119.4141 120.0417 120.0526 119.8168 120.1303 119.4918 120.2165 120.2893 119.4898 120.2838 120.2261 123.6406 121.805 114.5536 108.9358 108.932 113.7061 107.4368 108.6165 109.0297 108.8832 108.8844 114.1231 107.1698 108.6614 108.8952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 29 29 5 5 29 29 24 24 34 34 8 8 34 34 3 3 7 7 3 3 6 6 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 4 4 10 10 4 4 9 9 6 6 14 14 6 6 13 13 7 7 16 16 7 7 15 15 11 11 30 30 11 11 31 31 12 12 32 32 12 12 33 33 1 1 1 3 3 3 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 5 5 5 5 17 17 17 17 8 8 8 8 24 24 24 24 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 6 7 6 7 1 25 1 25 9 10 9 10 2 26 2 26 9 11 9 11 10 12 10 12 8 27 8 27 13 14 13 14 8 28 8 28 15 16 15 16 6 27 6 27 7 28 7 28 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 22 35 22 35 22 36 22 36 23 37 23 37 23 38 23 38 41 42 43 41 42 43 19 39 19 39 18 39 18 39 21 40 21 40 20 40 20 40 44 45 46 44 45 -95.4239 92.2673 81.5712 -90.7377 -1.6117 177.4885 -178.5798 0.5205 -3.8796 176.8948 175.8581 -3.3675 -0.8897 178.7761 179.3748 -0.9595 -171.4117 7.6425 0.8578 179.9121 171.7909 -6.4919 -0.4725 -178.7553 -0.726 -179.4079 -179.8239 1.4942 -128.6393 54.5311 50.4336 -126.396 -0.0437 178.7868 178.3257 -2.8438 -56.919 126.0998 124.7873 -52.1939 -178.9952 -0.3009 0.2139 178.9082 179.4304 0.6177 0.1748 -178.6379 -177.8812 2.5402 -0.9712 179.4502 177.5063 -0.3847 0.6391 -177.2519 -177.388 1.1705 -0.3786 178.1799 177.7107 -3.5688 0.6446 179.365 0.556 -179.6735 -179.8679 -0.0973 0.1071 -179.092 177.9882 -1.2109 -0.0876 179.357 -178.6351 0.8095 -0.4428 179.3745 -179.1563 0.661 69.2329 -47.677 -169.4856 -109.8736 133.2164 11.4078 0.204 179.6381 -179.5656 -0.1315 -0.5338 -179.9675 178.6608 -0.7729 0.2968 -179.9406 -179.1443 0.6183 -0.0332 -179.7959 -179.8499 0.3874 62.6587 -53.8768 -175.7602 -117.0139 126.4507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:26,25,22,23,18,19,20,21,13,14,15,16,9,10,24,17,11,12,8,6,7,5,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s6;s7;s11;s11;s12;s12;s1s3;s13;s14;s15;s16;s18s19;s20s21;s2s4;s17;s24;s9;s10;s3;s13;s14;s15;s16;s4;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.322059 0.000000 2.289982 6.543508 0.000000 6.389591 2.307660 5.674006 0.000000 2.824334 5.210224 1.443621 4.231535 0.000000 3.565477 4.141891 2.472192 3.751987 1.412435 0.000000 3.473676 5.275076 2.471850 3.714750 1.411092 2.446769 0.000000 5.073197 2.914197 4.245397 1.429888 2.802701 2.425558 2.432361 0.000000 4.651338 2.804411 3.750527 2.484182 2.432892 1.398048 2.818171 1.403953 0.000000 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6.799859 4.772661 3.780978 6.080414 5.822434 4.456101 6.516850 2.422575 7.255956 1.397645 2.800347 7.859277 8.032576 5.377272 0.000000 4.347917 6.614090 4.297640 7.123572 4.509519 3.777402 5.857176 6.008702 4.711937 6.492382 2.422567 6.876756 2.800413 1.396593 7.052024 7.954183 4.231962 2.422597 0.000000 4.163469 8.902224 4.355467 7.028617 4.538533 5.884277 3.778240 6.003335 6.506600 4.691190 6.909585 2.422099 8.020730 7.048182 1.396669 2.800063 4.206359 9.094247 8.253604 0.000000 5.643356 8.666456 4.782866 6.724622 4.762065 6.070030 3.780537 5.832506 6.515169 4.467168 7.236713 2.422689 8.045487 7.801117 2.800440 1.397622 5.283952 9.242714 9.032806 2.422517 0.000000 5.519487 6.694666 4.984979 7.513402 5.159784 4.279452 6.532772 6.475374 5.098488 7.090377 2.797644 7.624677 2.423837 2.423535 7.992407 8.554906 5.195202 1.398540 1.399134 9.199618 9.689294 0.000000 5.319601 9.383175 5.008631 7.421089 5.170243 6.542336 4.279726 6.476517 7.096756 5.091851 7.633254 2.797534 8.598696 7.961152 2.423684 2.423732 5.132453 9.724156 9.168666 1.399082 1.398595 9.982643 0.000000 7.359982 1.212766 6.639984 1.416423 5.221957 4.416777 4.960768 2.537056 3.021032 3.768014 5.338960 6.240996 5.640080 6.293511 7.158918 6.791251 7.541307 6.798029 7.344336 8.402099 8.094701 7.568436 8.818239 0.000000 2.407095 8.795056 2.441874 7.996674 3.810535 4.665426 4.658731 6.576742 6.010455 6.003016 4.555873 4.555820 5.428881 4.149439 4.214963 5.385972 1.504063 5.876930 4.728637 4.800285 5.849210 5.568182 5.591745 8.951413 0.000000 8.673173 2.401743 8.035444 2.442306 6.599501 5.890274 6.156210 3.819828 4.500834 4.840957 6.839015 7.299083 7.116526 7.758003 8.194923 7.732657 8.916934 8.242212 8.796913 9.349232 8.951264 9.017059 9.691446 1.503505 10.349949 0.000000 5.442237 2.097520 4.632187 2.740588 3.427041 2.162926 3.916287 2.177152 1.098138 3.437826 2.679502 5.398222 3.030816 3.672614 6.211594 6.225422 5.483812 4.181515 4.663346 7.586201 7.598526 4.875448 8.194600 2.721897 6.783302 4.207627 0.000000 5.314947 4.831418 4.617558 2.644827 3.410545 3.900524 2.148517 2.179031 3.430962 1.088495 5.381815 2.661825 6.222922 6.182159 3.612956 3.063990 5.424000 7.593446 7.559173 4.609191 4.197410 8.178343 4.852193 4.057775 6.759648 4.839263 4.343947 0.000000 3.201592 6.920935 1.015996 6.153661 2.093303 2.956900 3.041996 4.748677 4.217307 4.277162 3.206244 3.372072 3.817816 3.683197 3.903894 3.954663 2.119992 4.697446 4.591560 4.832531 4.871217 5.033074 5.254612 7.070785 2.606488 8.474648 5.041146 5.119906 0.000000 5.783803 4.474816 4.207072 5.153840 3.733672 2.712867 4.768978 4.244881 3.061360 4.972495 2.163488 6.030680 1.088900 3.417786 6.943402 6.597998 5.253095 2.161298 3.889267 8.193995 7.903831 3.411502 8.619741 5.229282 6.045534 6.660291 2.912308 5.980793 4.042056 0.000000 2.493807 6.009043 3.082564 5.886042 3.087515 2.703047 4.233879 4.686460 3.685397 4.911800 2.165981 5.167117 3.420880 1.094257 5.160115 6.414480 2.807629 3.894588 2.167537 6.400942 7.445234 3.418077 7.441885 6.419841 3.834880 7.831416 4.018099 5.899226 3.804466 4.318712 0.000000 2.356162 7.411369 3.171410 5.810542 3.137405 4.279787 2.704864 4.677315 4.935959 3.653248 5.222449 2.166233 6.493813 5.186671 1.095677 3.421667 2.836767 7.521708 6.431913 2.169247 3.896035 7.497062 3.419765 7.064342 3.935193 8.145706 5.939022 3.942835 4.008304 6.835995 4.418822 0.000000 5.611743 6.895251 4.137222 5.123667 3.688677 4.727516 2.710871 4.272645 4.959835 3.107001 5.971171 2.163074 6.561227 6.854048 3.416875 1.088209 5.135907 7.851996 8.098150 3.888271 2.160632 8.540083 3.410775 6.388950 5.961802 7.298778 5.971341 3.000567 4.105963 6.209992 6.739170 4.318654 0.000000 6.785220 3.197282 6.154237 1.022079 4.735365 4.507898 3.932657 2.084481 3.362296 2.538387 5.820488 4.879100 6.433434 6.717642 5.769409 5.300972 7.008637 7.752814 7.987147 6.851953 6.467066 8.445106 7.158290 2.105008 8.440200 2.548767 3.741379 2.315126 6.652624 6.069234 6.591441 5.850471 4.999232 0.000000 6.883683 6.309237 5.677534 7.407804 5.648777 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0.19836 1.17452 0.81398 0.79657 0.21677 0.76057 0.88300 0.85236 0.11867 0.05915 0.05816 1.17438 0.81412 0.75497 0.51145 0.84527 0.87643 0.90020 0.18902 0.04411 0.12225 1.17438 0.81410 0.75454 0.51792 0.83748 0.88530 0.89996 0.09902 0.15441 0.11561 1.17438 0.81410 0.75471 0.51925 0.93033 0.78548 0.90649 0.02636 0.23014 0.11205 1.17438 0.81412 0.75476 0.51146 0.92636 0.78862 0.90726 0.02251 0.21771 0.11655 1.17439 0.81414 0.75487 0.52373 0.84656 0.88956 0.88496 0.17724 0.16019 0.02070 1.17439 0.81414 0.75485 0.52359 0.94332 0.78673 0.89107 0.14918 0.19853 0.01092 1.17451 0.81414 0.79564 0.21751 0.83639 0.92369 0.74171 0.08823 0.03029 0.14817 1.17415 0.81427 0.72484 0.71558 0.92383 0.88730 0.94587 0.20857 0.17402 0.25844 1.17415 0.81428 0.72488 0.72037 0.94922 0.87807 0.93051 0.26717 0.15432 0.20776 0.50087 0.17057 0.51785 0.22986 0.49705 0.19786 0.51852 0.22986 0.51280 0.19676 0.51025 0.18960 0.51941 0.23074 0.49784 0.19269 0.51979 0.25045 0.51952 0.24531 0.51932 0.24446 0.52000 0.25067 0.51990 0.24865 0.51987 0.24817 0.50779 0.24605 0.50513 0.23839 0.50801 0.24634 0.50724 0.24868 0.50353 0.23127 0.50784 0.25059 2.2405 -1.9026 2.6915 3.9855 -152.6818 -117.5203 -150.7150 -1.3529 2.9928 4.3963 -12.3761 22.7854 -10.4093 -1.3529 2.9928 4.3963 98.2125 -93.3017 7.7416 -49.8315 42.0909 7.4016 -4.4033 -3.2229 -9.4839 -12.6390 -7037.4834 -4833.6218 -743.1431 -206.1031 49.3375 170.2202 124.7082 98.0907 145.6012 -2032.6908 -1255.2937 -1075.6079 41.9404 83.7586 -52.1013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:26,25,22,23,18,19,20,21,13,14,15,16,9,10,24,17,11,12,8,6,7,5,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s6;s7;s11;s11;s12;s12;s1s3;s13;s14;s15;s16;s18s19;s20s21;s2s4;s17;s24;s9;s10;s3;s13;s14;s15;s16;s4;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.643429 0.000000 2.333061 6.684985 0.000000 6.659325 2.349001 5.703053 0.000000 2.926739 5.350303 1.449054 4.262087 0.000000 3.709735 4.276137 2.486530 3.780912 1.427512 0.000000 3.647797 5.400984 2.487771 3.739338 1.427788 2.475393 0.000000 5.330542 2.990786 4.281292 1.423997 2.839705 2.455600 2.468257 0.000000 4.867558 2.914379 3.778153 2.497591 2.461211 1.416990 2.850719 1.415033 0.000000 4.807653 4.382921 3.767329 2.425311 2.445145 2.826384 1.413375 1.416417 2.446003 0.000000 3.960320 4.875454 2.951496 4.992650 2.563606 1.497417 3.864539 3.805516 2.495210 4.322991 0.000000 3.866884 6.799281 2.967255 4.917642 2.572274 3.869712 1.497457 3.816016 4.346699 2.496765 5.135574 0.000000 5.328898 4.768248 4.059466 5.393528 3.694986 2.526811 4.893929 4.415221 3.055675 5.160739 1.420906 6.200278 0.000000 3.363237 5.982447 3.149282 6.075860 3.198665 2.543881 4.558540 4.865591 3.638181 5.222293 1.421217 5.641699 2.445351 0.000000 3.269029 7.827243 3.200554 6.004271 3.230913 4.589649 2.546889 4.878923 5.262867 3.631853 5.669383 1.420828 6.893692 5.835035 0.000000 5.228754 7.321797 4.053964 5.294378 3.685580 4.877493 2.524073 4.419909 5.165631 3.067868 6.178974 1.421492 7.066815 6.848719 2.445495 0.000000 1.269361 7.657091 1.387204 6.696801 2.526255 3.446296 3.425323 5.290617 4.761083 4.734329 3.630840 3.611957 4.861748 3.251878 3.264991 4.828682 0.000000 6.051177 5.803098 5.026616 6.710499 4.919864 3.828899 6.206884 5.787747 4.399502 6.547611 2.463152 7.455207 1.412481 2.826596 8.026783 8.362531 5.597221 0.000000 4.420051 6.829992 4.326109 7.265928 4.557863 3.837013 5.944960 6.134530 4.817950 6.593919 2.458895 6.997708 2.819401 1.411908 7.138961 8.179544 4.275887 2.443439 0.000000 4.325813 9.122104 4.376401 7.174489 4.586506 5.972927 3.838626 6.144596 6.630380 4.812835 7.024732 2.457977 8.224093 7.141060 1.412269 2.817856 4.292939 9.332463 8.395140 0.000000 5.947286 8.695854 5.034640 6.596825 4.919387 6.198623 3.827779 5.791183 6.556302 4.408222 7.442684 2.464625 8.370073 7.990754 2.828471 1.412591 5.575134 9.622427 9.295522 2.443405 0.000000 5.676898 6.761668 5.140976 7.548866 5.274942 4.345625 6.655780 6.531076 5.134458 7.168432 2.848940 7.805502 2.449342 2.453570 8.138066 8.860571 5.356150 1.413984 1.414727 9.412768 10.043237 0.000000 5.576023 9.515374 5.172530 7.438640 5.290199 6.666626 4.345883 6.536896 7.191234 5.135449 7.814281 2.849306 8.888632 8.122518 2.454866 2.448568 5.354990 10.063908 9.395729 1.414680 1.414022 10.296301 0.000000 7.643493 1.265563 6.704182 1.398353 5.284966 4.489918 4.999900 2.544462 3.076295 3.769223 5.415383 6.264083 5.536518 6.524914 7.333417 6.653749 7.695483 6.714857 7.545289 8.541886 7.970459 7.637471 8.830980 0.000000 2.449496 8.988063 2.458187 8.104539 3.852138 4.714876 4.736075 6.684350 6.092859 6.099650 4.618190 4.682838 5.638068 4.094498 4.213955 5.694109 1.525524 6.126136 4.747985 4.897696 6.215493 5.738289 5.868737 9.086109 0.000000 8.984101 2.444054 8.109583 2.462651 6.673125 5.982869 6.197590 3.847256 4.578742 4.849812 6.941428 7.310087 7.033766 8.027378 8.383841 7.531209 9.090568 8.175688 9.039402 9.488346 8.749161 9.114915 9.660334 1.527692 10.503844 0.000000 5.654124 2.200290 4.661848 2.741400 3.453187 2.181777 3.941607 2.169905 1.091027 3.432108 2.692999 5.437370 2.853056 3.833947 6.332137 6.226646 5.585863 4.054871 4.790356 7.708774 7.624927 4.889980 8.280717 2.784750 6.865915 4.299775 0.000000 5.559207 4.892736 4.645547 2.637293 3.434588 3.923561 2.163836 2.183360 3.442185 1.097388 5.420168 2.666929 6.233561 6.292484 3.787212 2.854592 5.542734 7.628048 7.674124 4.743484 4.045233 8.265037 4.857895 4.032012 6.873310 4.809183 4.340437 0.000000 3.222610 7.054643 1.022791 6.150016 2.113991 2.977160 3.038671 4.756562 4.231127 4.265371 3.272767 3.394365 4.090564 3.618538 3.776997 4.196374 2.069158 4.992720 4.615969 4.787799 5.124796 5.220594 5.382328 7.113808 2.549987 8.521240 5.062017 5.112471 0.000000 6.012244 4.207979 4.463277 4.914531 3.896961 2.727081 4.880938 4.090011 2.868526 4.937361 2.178686 6.217890 1.096250 3.438484 7.106175 6.903621 5.479955 2.177387 3.915646 8.417305 8.247764 3.441703 8.929106 4.970515 6.301101 6.418973 2.581190 5.946594 4.389866 0.000000 2.428427 6.378320 2.903979 6.159419 3.032846 2.757801 4.276324 4.909619 3.886027 5.053536 2.180398 5.204290 3.438542 1.095284 5.171771 6.519180 2.645034 3.921409 2.177058 6.445797 7.569920 3.444363 7.542835 6.759496 3.643613 8.217967 4.266444 6.058210 3.609942 4.344180 0.000000 2.342887 7.741317 2.966512 6.111788 3.075457 4.323170 2.761166 4.927631 5.106262 3.875860 5.247392 2.178843 6.574772 5.188055 1.095136 3.438178 2.676061 7.615850 6.457239 2.179302 3.923401 7.569979 3.446598 7.361122 3.761676 8.484371 6.115763 4.215576 3.750589 6.937700 4.392816 0.000000 5.912798 6.814420 4.428990 4.823443 3.867104 4.841419 2.722581 4.095543 4.925772 2.895699 6.171151 2.179367 6.876445 7.039609 3.438838 1.096710 5.427233 8.213497 8.350675 3.914504 2.177206 8.876102 3.441158 6.121585 6.317033 6.939584 5.919465 2.628306 4.444954 6.547678 6.864882 4.343809 0.000000 7.066325 3.222750 6.172436 1.022244 4.754783 4.530864 3.941873 2.076246 3.373389 2.530544 5.848201 4.872840 6.330663 6.886680 5.958861 5.065973 7.138339 7.674183 8.135011 6.996738 6.259744 8.488764 7.135592 2.063660 8.549937 2.527572 3.742758 2.292261 6.627661 5.848788 6.867020 6.184230 4.579927 0.000000 7.121837 6.088382 5.957979 7.237425 5.820966 4.700665 7.046086 6.444366 5.096064 7.289876 3.452017 8.308406 2.175045 3.922401 8.970035 9.115171 6.608326 1.095824 3.439190 10.263639 10.390294 2.180979 10.918245 7.089637 7.063537 8.482300 4.621605 8.342909 5.813592 2.502422 5.017155 8.620727 8.866844 8.217667 0.000000 4.513614 7.750526 4.889959 8.133365 5.274405 4.713483 6.635297 6.990828 5.728484 7.364818 3.447459 7.572262 3.915178 2.172072 7.522197 8.820424 4.530865 3.438409 1.095931 8.711185 9.853061 2.180653 9.808445 8.441659 4.830690 9.915154 5.735317 8.418784 5.239467 5.011394 2.499105 6.735335 9.097268 8.969698 4.348158 0.000000 4.429454 9.943671 4.950526 8.047277 5.310034 6.673866 4.715764 7.002980 7.408960 5.721085 7.612023 3.446181 8.875849 7.539038 2.171532 3.913629 4.563450 9.901598 8.725180 1.095854 3.438325 9.838465 2.180470 9.395090 5.004506 10.348750 8.464821 5.682635 5.414384 9.172454 6.739521 2.501232 5.010303 7.885028 10.875546 8.910612 0.000000 7.015237 9.241098 5.954219 7.117622 5.812545 7.027502 4.699288 6.446640 7.289990 5.110454 8.283982 3.454024 9.109790 8.923554 3.924415 2.176265 6.577256 10.377212 10.215371 3.439168 1.095967 10.884826 2.180922 8.458159 7.140146 9.122080 8.327920 4.628614 5.929084 8.888724 8.566825 5.019351 2.503382 6.698514 11.080532 10.816461 4.348045 0.000000 6.550609 7.647383 6.129568 8.581219 6.350166 5.441429 7.740747 7.603525 6.199203 8.263595 3.944832 8.862409 3.443221 3.446666 9.146770 9.917266 6.243136 2.181751 2.183200 10.393477 11.076492 1.095893 11.297475 8.591089 6.458883 10.041073 5.885650 9.359989 6.160205 4.347773 4.349401 8.548493 9.938429 9.536324 2.515905 2.516265 10.773288 11.915944 0.000000 6.450463 10.579039 6.162494 8.464357 6.365975 7.752351 5.441681 7.608729 8.286210 6.200457 8.872562 3.945184 9.946337 9.133472 3.447642 3.442767 6.244933 11.098520 10.378265 2.183087 2.181876 11.298971 1.095880 9.860100 6.600328 10.630091 9.375337 5.854024 6.324501 9.992419 8.524626 4.351626 4.347578 8.105582 11.951016 10.745162 2.515952 2.515850 12.281003 0.000000 2.828902 9.241702 3.109849 8.610311 4.424992 5.014081 5.495261 7.196785 6.421634 6.790518 4.588487 5.635504 5.516410 3.804169 5.191918 6.706434 2.154469 5.758097 4.151198 5.935200 7.295101 5.154026 6.955345 9.475784 1.104825 10.937905 7.061721 7.646079 3.200896 6.315218 3.430307 4.613906 7.277177 9.148513 6.687807 4.060921 5.981041 8.224771 5.745384 7.686015 0.000000 2.698350 9.799897 3.250282 8.749332 4.565861 5.565936 5.229284 7.349864 6.894264 6.619032 5.597089 4.900896 6.688722 5.010337 4.138079 5.874434 2.152656 7.192397 5.669210 4.550182 6.169894 6.741907 5.583759 9.807550 1.102448 11.175699 7.722437 7.278596 3.428028 7.345946 4.401261 3.671588 6.639587 9.104009 8.146819 5.624196 4.435936 7.103491 7.430565 6.183802 1.779324 0.000000 3.362659 9.142458 2.577924 8.250482 4.022700 4.908074 4.860567 6.834786 6.269575 6.225004 4.833093 4.746656 5.664002 4.558826 4.491746 5.539002 2.213470 6.166643 5.174387 5.086236 6.029087 5.949302 5.828625 9.236676 1.103762 10.652168 7.052766 6.979688 2.224412 6.202566 4.326628 4.292147 6.060760 8.687574 7.001776 5.397573 5.325808 6.845995 6.659917 6.533476 1.793744 1.796443 0.000000 9.315883 2.780052 8.675071 3.161900 7.236560 6.475103 6.827874 4.472978 5.079876 5.513844 7.338784 7.965719 7.465786 8.303786 8.927467 8.307932 9.548989 8.520228 9.257451 10.054825 9.514010 9.364729 10.328603 2.155122 11.000454 1.104064 4.690841 5.501378 9.171012 6.952962 8.455168 8.921623 7.807720 3.261520 8.842004 10.068441 10.846968 9.947420 10.248369 11.297806 11.373941 11.653663 11.240828 0.000000 9.770362 2.726506 8.710283 3.219435 7.306453 6.545593 6.894925 4.534252 5.144272 5.576085 7.406940 8.023118 7.299220 8.578853 9.180007 8.144724 9.774759 8.381722 9.511636 10.280502 9.372451 9.432495 10.375438 2.154431 11.133058 1.103112 4.756031 5.563685 9.020050 6.563573 8.883706 9.328625 7.444250 3.343784 8.551419 10.440570 11.185361 9.666971 10.315618 11.341763 11.548838 11.861738 11.200318 1.776198 0.000000 9.104406 3.366668 8.246938 2.575177 6.810617 6.337899 6.112238 3.989678 4.995360 4.706363 7.459973 7.046034 7.682320 8.536308 8.119174 7.125643 9.222616 8.907278 9.648707 9.110567 8.243248 9.824063 9.174655 2.220681 10.644243 1.104048 4.938564 4.418250 8.667574 7.073461 8.626388 8.320354 6.530465 2.186362 9.274386 10.507627 9.982491 8.543451 10.795726 10.089214 11.174331 11.239053 10.779361 1.793862 1.795710 0.000000 0.2107429 0.1703798 0.1007755 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= 289 289 289 289 289 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16330 LenP2D= 50399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.91D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 289 289 289 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1108.38427378739 -1108.34486891298 0.039404874404 -1108.68748022337 -0.342611310385 -1108.74341105895 -0.055930835580 -1108.86294976980 -0.119538710850 -1108.86661790367 -0.003668133868 -1108.86767904999 -0.001061146325 -1108.86789496307 -0.000215913078 -1108.86791046837 -0.000015505297 -1108.86792181280 -0.000011344437 -1108.86793330164 -0.000011488835 -1108.86792819085 0.000005110786 -1108.86793417020 -0.000005979342 -1108.86793436046 -0.000000190268 -1108.86793436416 -0.000000003696 -1108.86793436428 -0.000000000121 -1108.86793436436 -0.000000000083 -1108.86793436426 0.000000000105 -1108.86793436 18 1.104452774769e+03 -6.960429610987e+03 2.558322733778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. 8.81493359e-01 -7.48550465e-01 1.05890753e+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 46 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005728625 -0.019986016 -0.065606747 -0.056403201 0.045464122 0.010625759 -0.001258268 -0.003519815 -0.004608305 -0.003562437 0.005236650 0.000055604 0.001612330 0.005868229 -0.003849286 0.003470987 0.003150147 0.001023505 0.003430679 0.000277246 0.000132110 -0.003133913 -0.018307319 -0.000123140 -0.015197832 -0.000659084 0.000465355 -0.004042391 -0.001086729 0.000683776 0.006774805 -0.006856586 0.001173903 -0.009233800 0.001607636 0.001281864 -0.002288245 -0.003944968 0.003970762 0.006426633 0.000386197 -0.008181948 -0.004133910 0.004695536 -0.009941723 -0.001290259 -0.003778587 0.003762248 0.001606492 0.010485268 0.064174998 -0.006902120 0.001839586 0.008013748 0.000075726 0.006275367 -0.007828675 0.005036240 0.003621419 -0.007907529 0.005889905 -0.003723334 0.008261143 -0.006299379 0.008618437 0.000290778 0.010729742 0.000637618 0.000156522 0.059833474 -0.035882226 -0.009187406 0.006941456 0.015045008 -0.003540983 -0.011546319 -0.015084559 -0.001298655 0.006434765 -0.000309976 0.000052112 0.002664291 -0.004797073 -0.000476966 0.002837410 0.007091354 0.002671157 0.000502944 -0.003255456 0.003338277 0.000028820 -0.000571518 -0.000402331 0.000212857 -0.001016125 0.000609745 -0.003114440 -0.001735306 0.004012996 -0.001840472 -0.001549348 0.000191583 -0.003174587 0.000978149 0.003921588 -0.000041369 0.002974907 -0.003751259 0.002208731 0.001659983 -0.003687523 0.002906324 -0.001674453 0.004165368 -0.003328342 0.004373577 0.000143969 0.005503888 0.000221552 0.000166118 -0.004304022 0.000801058 0.003816999 -0.001025031 -0.002261730 -0.000723039 0.002807898 -0.002476732 0.004337132 0.003811330 -0.000382281 -0.004037107 0.001409168 0.002968476 0.000309947 0.004692066 -0.001418302 0.003343557 0.065606747 0.012727088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.88435916902 -1108.88438468270 -0.000025513680 -1108.88438467742 0.000000005276 -1108.88438469845 -0.000000021031 -1108.88438470543 -0.000000006983 -1108.88438470595 -0.000000000519 -1108.88438470603 -0.000000000079 -1108.88438470604 -0.000000000005 -1108.88438471 8 1.103275030905e+03 -6.898492403637e+03 2.527828393100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.743672 -18.728450 -14.052889 -14.031150 -10.016377 -10.002165 -9.963732 -9.950930 -9.928753 -9.925504 -9.920007 -9.915920 -9.914961 -9.912560 -9.909563 -9.909126 -9.908617 -9.906383 -9.904284 -9.903993 -9.903669 -9.902885 -9.902208 -9.901255 -9.901066 -9.898082 -0.958451 -0.942877 -0.872505 -0.852381 -0.790059 -0.779300 -0.766290 -0.717971 -0.710926 -0.679193 -0.676753 -0.674744 -0.670175 -0.653784 -0.648168 -0.590752 -0.580135 -0.555225 -0.546946 -0.542640 -0.535362 -0.524902 -0.510837 -0.490516 -0.486064 -0.458251 -0.453950 -0.438011 -0.426523 -0.423888 -0.413079 -0.411917 -0.405155 -0.402579 -0.395867 -0.391209 -0.383781 -0.378272 -0.375634 -0.372421 -0.367884 -0.364707 -0.359489 -0.353107 -0.346671 -0.339928 -0.336425 -0.328912 -0.323590 -0.317786 -0.314651 -0.306860 -0.300981 -0.297076 -0.287552 -0.274576 -0.248559 -0.228150 -0.225570 -0.224865 -0.220812 -0.210536 -0.207938 -0.204031 -0.199957 -0.065571 -0.062028 -0.040536 -0.038942 -0.033783 -0.022496 -0.014751 -0.005718 0.037179 0.054974 0.081550 0.088711 0.096630 0.100071 0.102235 0.105910 0.108221 0.114196 0.123858 0.130282 0.131805 0.137618 0.139713 0.142087 0.142336 0.147425 0.151251 0.158013 0.159794 0.162271 0.169193 0.173959 0.179809 0.189684 0.196803 0.199332 0.204608 0.209930 0.212412 0.216342 0.219281 0.223898 0.230729 0.240382 0.243575 0.246221 0.248506 0.253879 0.262310 0.265361 0.267629 0.272629 0.276361 0.282373 0.287449 0.294433 0.296087 0.303169 0.315503 0.318407 0.321127 0.323949 0.333303 0.337741 0.340941 0.342095 0.346996 0.352122 0.358620 0.360368 0.364824 0.369972 0.372886 0.374065 0.379396 0.381133 0.387331 0.392233 0.395515 0.397237 0.398430 0.405426 0.407731 0.411744 0.416979 0.420439 0.429252 0.430440 0.437058 0.441347 0.444779 0.448418 0.457786 0.467952 0.476634 0.480768 0.491450 0.494946 0.509351 0.515922 0.518625 0.523820 0.540721 0.545178 0.558657 0.572524 0.591210 0.595384 0.600361 0.603362 0.610181 0.617958 0.620691 0.628812 0.631247 0.635513 0.642955 0.650451 0.658349 0.672351 0.684860 0.685280 0.706610 0.718353 0.727121 0.733885 0.753607 0.760867 0.777372 0.782363 0.801301 0.811109 0.819279 0.827346 0.842966 0.854504 0.891919 0.899206 0.903608 0.909291 0.916616 0.931628 0.938703 0.943096 0.950138 0.959625 0.964663 0.984736 0.994665 1.000949 1.021304 1.030465 1.048847 1.056779 1.064385 1.073056 1.089311 1.096991 1.112667 1.120895 1.125521 1.140699 1.150746 1.157005 1.180401 1.191572 1.199567 1.202628 1.227816 1.252515 1.267636 1.276064 1.291603 1.349251 1.387674 1.405034 1.417854 1.483431 1.510366 1.515446 1.590631 1.689383 1.772359 22.267815 22.401281 22.412643 22.447722 22.466862 22.553192 22.558549 22.562055 22.569670 22.600941 22.612035 22.613852 22.636622 22.673495 22.677217 22.687392 22.689369 22.710089 22.739530 22.781946 22.786908 22.818208 31.483632 31.542281 41.538575 41.593864 29.117406 29.117243 22.044697 22.044653 15.958806 15.957805 15.955821 15.955183 15.953067 15.952974 15.954036 15.952735 15.953906 15.955133 15.955445 15.954891 15.956193 15.955705 15.952202 15.955818 15.955932 15.954649 15.955740 15.953886 15.954978 15.953961 2.450782 2.442409 2.104449 2.070429 1.602571 1.491718 1.528653 1.570779 1.631882 1.530789 1.565044 1.604219 1.606499 1.659943 1.627394 1.600643 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0.23658 0.50358 0.23689 0.51114 0.27535 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.283393 -0.250494 -0.453727 -0.467934 -0.018538 0.354291 0.350852 0.543807 -0.578317 -0.706987 0.286338 0.287676 -0.402393 -0.401279 -0.401379 -0.411299 0.252135 -0.234067 -0.251118 -0.249788 -0.233925 -0.242482 -0.242294 0.218299 -0.789280 -0.782438 0.333940 0.247524 0.304064 0.248811 0.290927 0.300288 0.243785 0.307559 0.226456 0.230962 0.232269 0.225645 0.228427 0.229323 0.254094 0.254256 0.216045 0.260316 0.259532 0.213508 0.00000 1.00968300e+00 -8.13168623e-01 1.31194742e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5664 -2.0669 3.3346 4.6881 -152.4661 -117.4198 -155.1932 -3.8333 2.6902 3.0032 -10.7731 24.2733 -13.5002 -3.8333 2.6902 3.0032 108.3608 -93.9665 17.1379 -41.2238 46.5171 12.5811 -9.0918 -11.0451 2.6385 -11.2488 -7268.2845 -5076.3820 -700.6096 -246.2755 51.0931 202.3894 172.0540 149.6503 252.5999 -2112.9209 -1321.9743 -1130.2368 49.1830 116.2967 -16.8160 0 -1108.8843847 5.836E-9 8.92E-6 -8.0095053,18.046581,-10.0370757,-2.849954,2.0000755,2.232835 C01 [X(C22H20N2O2)] 1.009683 -0.8131686 1.3119474 @ 0.000003778 -0.000006576 0.000002439 -0.000006235 0.000007930 -0.000005958 -0.000003119 0.000017108 0.000001805 0.000008150 0.000012156 0.000005105 -0.000006654 -0.000008622 -0.000005692 -0.000019764 0.000042725 0.000001666 -0.000021294 -0.000007301 0.000004112 -0.000014637 0.000009218 0.000009271 0.000016267 -0.000023006 -0.000000413 0.000017589 -0.000005773 -0.000003774 0.000026109 -0.000025696 -0.000017780 0.000021479 -0.000000138 0.000011995 -0.000016762 0.000016159 -0.000004471 0.000003637 -0.000000752 0.000006504 -0.000008098 -0.000004326 -0.000010718 -0.000004452 0.000002116 0.000009993 0.000007269 -0.000016077 -0.000008804 0.000006830 -0.000009287 -0.000003885 -0.000005249 0.000001598 -0.000002779 0.000005425 -0.000004722 0.000004392 0.000002110 0.000001382 0.000003706 0.000003448 0.000009156 -0.000014203 -0.000007855 -0.000002556 0.000005470 -0.000009369 -0.000015566 0.000003383 0.000006222 0.000001955 -0.000000554 0.000004900 0.000002678 0.000011264 -0.000001137 0.000002663 -0.000001808 -0.000002260 0.000002285 0.000007020 0.000007041 -0.000006376 -0.000001654 -0.000001026 0.000003824 -0.000002212 -0.000000545 0.000000410 -0.000007508 -0.000000336 0.000000785 0.000006355 -0.000005256 0.000000730 0.000000423 -0.000002405 0.000000350 0.000004575 -0.000000339 0.000002584 -0.000007666 0.000006130 -0.000001962 -0.000008064 0.000001347 -0.000004197 0.000004662 -0.000000250 0.000001897 0.000006374 0.000002349 0.000000676 -0.000008535 0.000000063 -0.000003634 0.000006921 -0.000002986 0.000000130 -0.000000577 -0.000003689 0.000003193 -0.000004631 0.000005556 -0.000001483 -0.000004526 -0.000006222 0.000000436 0.000007967 -0.000000522 0.000003355 0.000002596 -0.000005236 0.000000551 -0.000001788 324.24759999999975 AuxInfo=1/0/N:26,25,22,23,18,19,20,21,13,14,15,16,9,10,24,17,11,12,8,6,7,5,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s6;s7;s11;s11;s12;s12;s1s3;s13;s14;s15;s16;s18s19;s20s21;s2s4;s17;s24;s9;s10;s3;s13;s14;s15;s16;s4;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000270593 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:26,25,22,23,18,19,20,21,13,14,15,16,9,10,24,17,11,12,8,6,7,5,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s6;s7;s11;s11;s12;s12;s1s3;s13;s14;s15;s16;s18s19;s20s21;s2s4;s17;s24;s9;s10;s3;s13;s14;s15;s16;s4;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27033.inp" -scrdir="/scratch/" chk=000270593-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 000270593 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000051 0.065723 0.022549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.200999e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2158.5046088298 300 704 300 91 91 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 46 46 46 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 0 324.24759999999975 AuxInfo=1/0/N:26,25,22,23,18,19,20,21,13,14,15,16,9,10,24,17,11,12,8,6,7,5,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s6;s7;s11;s11;s12;s12;s1s3;s13;s14;s15;s16;s18s19;s20s21;s2s4;s17;s24;s9;s10;s3;s13;s14;s15;s16;s4;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.643429 0.000000 2.333060 6.684985 0.000000 6.659325 2.349000 5.703053 0.000000 2.926739 5.350302 1.449054 4.262087 0.000000 3.709736 4.276137 2.486530 3.780912 1.427512 0.000000 3.647797 5.400984 2.487771 3.739338 1.427787 2.475393 0.000000 5.330542 2.990786 4.281291 1.423997 2.839705 2.455599 2.468257 0.000000 4.867558 2.914380 3.778153 2.497592 2.461210 1.416990 2.850719 1.415033 0.000000 4.807654 4.382920 3.767330 2.425310 2.445145 2.826384 1.413375 1.416416 2.446003 0.000000 3.960320 4.875454 2.951496 4.992650 2.563606 1.497417 3.864539 3.805515 2.495210 4.322991 0.000000 3.866884 6.799281 2.967255 4.917642 2.572274 3.869712 1.497457 3.816016 4.346699 2.496765 5.135574 0.000000 5.328897 4.768248 4.059466 5.393528 3.694986 2.526811 4.893929 4.415221 3.055675 5.160739 1.420906 6.200278 0.000000 3.363237 5.982447 3.149282 6.075860 3.198666 2.543881 4.558540 4.865590 3.638181 5.222294 1.421217 5.641699 2.445351 0.000000 3.269028 7.827243 3.200554 6.004271 3.230913 4.589650 2.546890 4.878923 5.262868 3.631854 5.669383 1.420829 6.893692 5.835035 0.000000 5.228754 7.321797 4.053963 5.294378 3.685580 4.877493 2.524073 4.419909 5.165631 3.067868 6.178974 1.421493 7.066814 6.848719 2.445496 0.000000 1.269360 7.657092 1.387204 6.696801 2.526256 3.446297 3.425323 5.290617 4.761083 4.734330 3.630840 3.611957 4.861748 3.251878 3.264991 4.828682 0.000000 6.051176 5.803098 5.026615 6.710499 4.919863 3.828899 6.206883 5.787746 4.399501 6.547611 2.463152 7.455207 1.412480 2.826596 8.026782 8.362530 5.597220 0.000000 4.420051 6.829993 4.326109 7.265928 4.557864 3.837013 5.944960 6.134530 4.817950 6.593919 2.458895 6.997707 2.819401 1.411908 7.138961 8.179543 4.275887 2.443438 0.000000 4.325814 9.122105 4.376401 7.174490 4.586506 5.972928 3.838626 6.144596 6.630381 4.812836 7.024732 2.457977 8.224093 7.141060 1.412270 2.817856 4.292940 9.332462 8.395141 0.000000 5.947286 8.695854 5.034639 6.596825 4.919386 6.198623 3.827779 5.791182 6.556302 4.408222 7.442684 2.464625 8.370073 7.990754 2.828471 1.412591 5.575134 9.622426 9.295522 2.443405 0.000000 5.676898 6.761668 5.140976 7.548866 5.274942 4.345625 6.655779 6.531075 5.134458 7.168432 2.848940 7.805502 2.449342 2.453570 8.138065 8.860571 5.356149 1.413983 1.414727 9.412768 10.043237 0.000000 5.576023 9.515374 5.172530 7.438641 5.290199 6.666627 4.345884 6.536896 7.191234 5.135450 7.814281 2.849307 8.888633 8.122519 2.454866 2.448568 5.354990 10.063908 9.395729 1.414679 1.414023 10.296301 0.000000 7.643493 1.265563 6.704182 1.398353 5.284966 4.489917 4.999901 2.544463 3.076296 3.769223 5.415383 6.264083 5.536519 6.524914 7.333417 6.653750 7.695483 6.714857 7.545289 8.541886 7.970458 7.637470 8.830980 0.000000 2.449495 8.988063 2.458187 8.104539 3.852138 4.714876 4.736075 6.684349 6.092859 6.099651 4.618190 4.682838 5.638067 4.094498 4.213955 5.694109 1.525523 6.126135 4.747985 4.897697 6.215493 5.738288 5.868737 9.086109 0.000000 8.984101 2.444054 8.109583 2.462651 6.673125 5.982869 6.197590 3.847257 4.578743 4.849811 6.941428 7.310087 7.033767 8.027378 8.383842 7.531209 9.090568 8.175688 9.039402 9.488347 8.749160 9.114915 9.660335 1.527692 10.503844 0.000000 5.654125 2.200290 4.661848 2.741400 3.453188 2.181777 3.941608 2.169905 1.091027 3.432108 2.692999 5.437370 2.853057 3.833948 6.332138 6.226647 5.585864 4.054871 4.790357 7.708775 7.624927 4.889980 8.280718 2.784750 6.865915 4.299775 0.000000 5.559207 4.892736 4.645546 2.637293 3.434587 3.923561 2.163836 2.183360 3.442185 1.097388 5.420167 2.666930 6.233560 6.292484 3.787213 2.854593 5.542734 7.628047 7.674124 4.743485 4.045233 8.265036 4.857896 4.032011 6.873310 4.809183 4.340437 0.000000 3.222610 7.054643 1.022792 6.150017 2.113992 2.977160 3.038671 4.756562 4.231128 4.265372 3.272767 3.394366 4.090564 3.618538 3.776998 4.196374 2.069158 4.992720 4.615969 4.787800 5.124797 5.220593 5.382329 7.113808 2.549987 8.521241 5.062017 5.112472 0.000000 6.012244 4.207980 4.463277 4.914531 3.896961 2.727081 4.880938 4.090011 2.868526 4.937361 2.178686 6.217890 1.096250 3.438484 7.106176 6.903621 5.479955 2.177386 3.915646 8.417306 8.247764 3.441703 8.929106 4.970515 6.301101 6.418973 2.581190 5.946594 4.389867 0.000000 2.428427 6.378320 2.903979 6.159419 3.032846 2.757801 4.276324 4.909618 3.886027 5.053536 2.180397 5.204290 3.438541 1.095284 5.171772 6.519180 2.645034 3.921408 2.177057 6.445798 7.569920 3.444362 7.542836 6.759496 3.643613 8.217967 4.266444 6.058210 3.609942 4.344180 0.000000 2.342887 7.741317 2.966511 6.111789 3.075457 4.323170 2.761166 4.927631 5.106262 3.875861 5.247392 2.178843 6.574772 5.188055 1.095135 3.438178 2.676061 7.615849 6.457239 2.179302 3.923400 7.569979 3.446598 7.361122 3.761675 8.484372 6.115764 4.215576 3.750589 6.937701 4.392816 0.000000 5.912798 6.814420 4.428989 4.823443 3.867103 4.841419 2.722581 4.095543 4.925772 2.895699 6.171151 2.179368 6.876445 7.039609 3.438839 1.096710 5.427233 8.213496 8.350675 3.914504 2.177206 8.876101 3.441159 6.121585 6.317033 6.939585 5.919465 2.628307 4.444955 6.547678 6.864882 4.343809 0.000000 7.066325 3.222750 6.172436 1.022244 4.754783 4.530864 3.941873 2.076246 3.373389 2.530544 5.848201 4.872840 6.330664 6.886679 5.958861 5.065973 7.138339 7.674183 8.135011 6.996738 6.259744 8.488763 7.135592 2.063660 8.549937 2.527573 3.742758 2.292261 6.627662 5.848789 6.867020 6.184231 4.579927 0.000000 7.121837 6.088382 5.957980 7.237425 5.820966 4.700665 7.046086 6.444365 5.096064 7.289876 3.452017 8.308406 2.175045 3.922401 8.970035 9.115171 6.608327 1.095825 3.439190 10.263640 10.390294 2.180979 10.918246 7.089638 7.063537 8.482300 4.621605 8.342909 5.813591 2.502422 5.017154 8.620727 8.866844 8.217667 0.000000 4.513614 7.750526 4.889960 8.133365 5.274405 4.713483 6.635297 6.990828 5.728483 7.364818 3.447459 7.572262 3.915178 2.172073 7.522197 8.820424 4.530865 3.438409 1.095931 8.711186 9.853061 2.180653 9.808446 8.441659 4.830689 9.915154 5.735318 8.418783 5.239467 5.011394 2.499104 6.735335 9.097268 8.969698 4.348158 0.000000 4.429453 9.943671 4.950525 8.047277 5.310034 6.673866 4.715764 7.002979 7.408960 5.721086 7.612023 3.446180 8.875848 7.539037 2.171531 3.913629 4.563450 9.901597 8.725180 1.095853 3.438325 9.838465 2.180470 9.395089 5.004506 10.348750 8.464821 5.682635 5.414384 9.172454 6.739521 2.501231 5.010303 7.885027 10.875545 8.910612 0.000000 7.015237 9.241098 5.954218 7.117622 5.812545 7.027502 4.699289 6.446640 7.289991 5.110455 8.283982 3.454024 9.109791 8.923554 3.924415 2.176265 6.577256 10.377211 10.215371 3.439167 1.095967 10.884826 2.180922 8.458160 7.140146 9.122081 8.327921 4.628615 5.929084 8.888725 8.566825 5.019351 2.503382 6.698514 11.080532 10.816461 4.348045 0.000000 6.550609 7.647383 6.129568 8.581219 6.350166 5.441429 7.740747 7.603525 6.199203 8.263595 3.944832 8.862409 3.443221 3.446666 9.146770 9.917266 6.243136 2.181751 2.183200 10.393478 11.076492 1.095894 11.297475 8.591089 6.458883 10.041073 5.885651 9.359989 6.160205 4.347773 4.349400 8.548493 9.938429 9.536325 2.515905 2.516265 10.773288 11.915944 0.000000 6.450463 10.579039 6.162494 8.464357 6.365974 7.752351 5.441681 7.608729 8.286210 6.200457 8.872561 3.945184 9.946337 9.133472 3.447642 3.442766 6.244933 11.098520 10.378264 2.183086 2.181876 11.298971 1.095879 9.860100 6.600328 10.630091 9.375337 5.854024 6.324502 9.992419 8.524625 4.351625 4.347577 8.105582 11.951016 10.745162 2.515952 2.515850 12.281003 0.000000 2.828903 9.241702 3.109849 8.610311 4.424993 5.014082 5.495261 7.196785 6.421634 6.790518 4.588488 5.635504 5.516410 3.804170 5.191918 6.706434 2.154469 5.758096 4.151198 5.935201 7.295102 5.154026 6.955345 9.475785 1.104825 10.937906 7.061722 7.646079 3.200896 6.315218 3.430308 4.613906 7.277177 9.148513 6.687807 4.060922 5.981041 8.224770 5.745384 7.686015 0.000000 2.698349 9.799897 3.250281 8.749331 4.565861 5.565936 5.229283 7.349863 6.894264 6.619032 5.597089 4.900895 6.688722 5.010337 4.138078 5.874434 2.152656 7.192396 5.669210 4.550182 6.169894 6.741907 5.583759 9.807550 1.102448 11.175699 7.722437 7.278596 3.428027 7.345945 4.401261 3.671587 6.639586 9.104009 8.146818 5.624196 4.435936 7.103491 7.430565 6.183802 1.779324 0.000000 3.362659 9.142458 2.577923 8.250482 4.022700 4.908074 4.860567 6.834785 6.269574 6.225004 4.833093 4.746656 5.664002 4.558827 4.491746 5.539002 2.213470 6.166642 5.174387 5.086236 6.029086 5.949301 5.828625 9.236676 1.103762 10.652168 7.052766 6.979688 2.224412 6.202566 4.326627 4.292146 6.060759 8.687574 7.001776 5.397573 5.325808 6.845995 6.659916 6.533475 1.793743 1.796443 0.000000 9.315883 2.780052 8.675072 3.161900 7.236560 6.475103 6.827875 4.472978 5.079876 5.513843 7.338784 7.965719 7.465787 8.303786 8.927468 8.307932 9.548990 8.520228 9.257451 10.054826 9.514009 9.364729 10.328604 2.155121 11.000455 1.104064 4.690841 5.501378 9.171013 6.952962 8.455168 8.921624 7.807720 3.261520 8.842004 10.068441 10.846968 9.947420 10.248370 11.297806 11.373941 11.653663 11.240828 0.000000 9.770362 2.726506 8.710283 3.219435 7.306452 6.545593 6.894925 4.534253 5.144272 5.576084 7.406940 8.023118 7.299221 8.578853 9.180008 8.144724 9.774759 8.381722 9.511636 10.280503 9.372450 9.432495 10.375439 2.154431 11.133058 1.103112 4.756031 5.563685 9.020051 6.563574 8.883706 9.328625 7.444250 3.343784 8.551419 10.440570 11.185360 9.666972 10.315618 11.341762 11.548838 11.861738 11.200318 1.776197 0.000000 9.104406 3.366667 8.246937 2.575177 6.810616 6.337899 6.112237 3.989678 4.995360 4.706362 7.459972 7.046033 7.682320 8.536307 8.119174 7.125642 9.222616 8.907277 9.648706 9.110566 8.243247 9.824062 9.174655 2.220680 10.644243 1.104048 4.938563 4.418249 8.667574 7.073461 8.626387 8.320354 6.530465 2.186362 9.274385 10.507627 9.982490 8.543451 10.795726 10.089213 11.174330 11.239052 10.779360 1.793862 1.795711 0.000000 C22H20N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:26,25,22,23,18,19,20,21,13,14,15,16,9,10,24,17,11,12,8,6,7,5,4,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s6;s7;s11;s11;s12;s12;s1s3;s13;s14;s15;s16;s18s19;s20s21;s2s4;s17;s24;s9;s10;s3;s13;s14;s15;s16;s4;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2107429 0.1703798 0.1007755 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= 19306 NPrTT= 99396 LenC2= 16330 LenP2D= 50399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.91D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 289 289 289 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1108.40787566335 -1108.25187382233 0.156001841025 -1108.70286117947 -0.450987357138 -1108.75757096812 -0.054709788654 -1108.87378062446 -0.116209656340 -1108.88262252920 -0.008841904743 -1108.88400336378 -0.001380834576 -1108.88426382012 -0.000260456342 -1108.88429174497 -0.000027924848 -1108.88433623100 -0.000044486034 -1108.88434750949 -0.000011278484 -1108.88434220871 0.000005300783 -1108.88434844425 -0.000006235542 -1108.88434863315 -0.000000188903 -1108.88434863884 -0.000000005692 -1108.88434863903 -0.000000000190 -1108.88434863907 -0.000000000041 -1108.88434863907 0.000000000004 -1108.88434864 18 1.103275213495e+03 -6.898492672071e+03 2.527828501107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 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= 720000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 6.68D+02 1.13D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.47D+02 2.48D+00. 138 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 4.93D-01 4.98D-02. 138 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.30D-04 1.68D-03. 106 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 5.27D-08 1.69D-05. 13 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 5.70D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.44D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 674 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.407 -8.372 306.243 12.766 17.853 164.472 592.505 -24.155 527.920 48.663 67.212 342.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9181S 2018-03-16T22:09:04.000+01:00 -18.74367 -18.72843 -14.05288 -14.03117 -10.01637 -10.00216 -9.96373 -9.95093 -9.92876 -9.92550 -9.92002 -9.91593 -9.91494 -9.91255 -9.90957 -9.90914 -9.90862 -9.90640 -9.90428 -9.90398 -9.90366 -9.90288 -9.90220 -9.90127 -9.90106 -9.89807 -0.95845 -0.94287 -0.87250 -0.85238 -0.79006 -0.77930 -0.76629 -0.71797 -0.71092 -0.67919 -0.67675 -0.67475 -0.67017 -0.65378 -0.64817 -0.59075 -0.58013 -0.55523 -0.54695 -0.54263 -0.53536 -0.52490 -0.51084 -0.49051 -0.48607 -0.45825 -0.45395 -0.43801 -0.42652 -0.42388 -0.41307 -0.41192 -0.40516 -0.40258 -0.39586 -0.39121 -0.38378 -0.37827 -0.37563 -0.37243 -0.36787 -0.36470 -0.35949 -0.35310 -0.34667 -0.33992 -0.33643 -0.32892 -0.32358 -0.31779 -0.31465 -0.30686 -0.30098 -0.29707 -0.28755 -0.27458 -0.24856 -0.22816 -0.22557 -0.22487 -0.22081 -0.21054 -0.20794 -0.20403 -0.19995 -0.06557 -0.06203 -0.04054 -0.03895 -0.03378 -0.02249 -0.01475 -0.00572 0.03719 0.05497 0.08155 0.08871 0.09662 0.10006 0.10224 0.10591 0.10823 0.11420 0.12386 0.13027 0.13181 0.13761 0.13971 0.14209 0.14234 0.14744 0.15126 0.15802 0.15982 0.16229 0.16922 0.17398 0.17981 0.18968 0.19681 0.19934 0.20459 0.20993 0.21245 0.21635 0.21930 0.22389 0.23073 0.24042 0.24358 0.24622 0.24852 0.25389 0.26233 0.26536 0.26764 0.27263 0.27637 0.28240 0.28745 0.29441 0.29610 0.30321 0.31551 0.31841 0.32115 0.32395 0.33331 0.33771 0.34095 0.34205 0.34700 0.35213 0.35862 0.36036 0.36481 0.36998 0.37288 0.37406 0.37938 0.38114 0.38732 0.39222 0.39547 0.39729 0.39844 0.40542 0.40774 0.41171 0.41699 0.42045 0.42922 0.43045 0.43705 0.44133 0.44478 0.44844 0.45778 0.46796 0.47664 0.48078 0.49146 0.49495 0.50934 0.51594 0.51864 0.52383 0.54075 0.54519 0.55868 0.57252 0.59124 0.59539 0.60036 0.60338 0.61021 0.61797 0.62070 0.62887 0.63126 0.63554 0.64296 0.65048 0.65837 0.67237 0.68486 0.68528 0.70663 0.71837 0.72711 0.73390 0.75360 0.76089 0.77739 0.78236 0.80132 0.81112 0.81930 0.82735 0.84297 0.85453 0.89192 0.89920 0.90362 0.90931 0.91660 0.93161 0.93871 0.94310 0.95016 0.95964 0.96466 0.98475 0.99467 1.00097 1.02130 1.03048 1.04886 1.05679 1.06441 1.07306 1.08932 1.09700 1.11264 1.12092 1.12553 1.14068 1.15081 1.15704 1.18039 1.19157 1.19953 1.20265 1.22784 1.25251 1.26760 1.27607 1.29162 1.34925 1.38768 1.40507 1.41786 1.48344 1.51038 1.51543 1.59062 1.68938 1.77236 22.26782 22.40129 22.41264 22.44772 22.46686 22.55319 22.55855 22.56205 22.56967 22.60095 22.61204 22.61385 22.63662 22.67349 22.67721 22.68740 22.68937 22.71009 22.73953 22.78194 22.78692 22.81821 31.48364 31.54226 41.53858 41.59388 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.283425 -0.250535 -0.453763 -0.468017 -0.018744 0.354451 0.350755 0.543955 -0.578417 -0.706920 0.286553 0.287455 -0.402410 -0.401411 -0.401285 -0.411176 0.252228 -0.234118 -0.251178 -0.249769 -0.233905 -0.242553 -0.242256 0.218421 -0.789259 -0.782399 0.333997 0.247510 0.304089 0.248777 0.290926 0.300317 0.243780 0.307562 0.226486 0.230974 0.232277 0.225623 0.228457 0.229312 0.254061 0.254246 0.216037 0.260297 0.259502 0.213491 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 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.283425 -0.250535 -0.149674 -0.160455 -0.018744 0.354451 0.350755 0.543955 -0.244420 -0.459410 0.286553 0.287455 -0.153633 -0.110485 -0.100969 -0.167396 0.252228 -0.007632 -0.020204 -0.017492 -0.008283 -0.014096 -0.012944 0.218421 -0.064916 -0.049108 0.00000 -8.59944658e-01 1.01626427e+00 1.27698286e+00 3.38407188e+02 -8.37188684e+00 3.06242666e+02 1.27659960e+01 1.78532418e+01 1.64471912e+02 -44.0609 -5.8245 -3.1519 -0.0006 -0.0004 0.0001 2.7890 27.7065 39.2188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.0604 27.6823 39.2109 42.9004 50.3838 53.8583 56.5022 62.0381 76.0968 78.3086 92.0824 116.1156 123.1856 154.2970 183.4775 227.4016 235.4498 247.4407 270.8882 276.8561 300.0878 304.9070 377.2011 383.2873 408.5582 410.3148 425.0334 442.0230 495.5042 509.0951 531.0253 574.9422 578.5980 589.2913 605.5373 608.1699 614.3512 624.3872 631.3481 638.1148 648.0002 662.1083 700.9540 709.8187 713.0702 733.9471 773.9540 775.4125 810.8617 840.6939 861.2665 862.4640 878.8208 902.3805 927.9186 933.8617 937.4236 945.0886 949.3665 983.8402 984.4752 988.0708 988.2541 991.7167 994.9407 1001.7676 1005.2651 1027.4919 1028.2933 1038.9967 1040.1361 1055.7001 1082.3169 1084.1953 1155.5842 1172.3422 1172.7330 1189.0486 1195.0040 1196.6680 1211.7742 1242.2925 1261.4241 1268.6732 1318.5659 1319.2085 1342.9023 1362.1562 1371.1592 1372.5155 1383.9796 1388.2931 1397.5221 1424.3612 1434.5454 1445.1575 1449.0173 1456.7803 1460.8784 1469.7261 1471.0134 1480.7304 1490.8754 1512.4210 1579.8665 1581.7856 1589.6215 1602.3073 1611.6902 1612.6598 1617.7569 1627.4328 2995.0834 2995.5980 3090.2096 3094.6043 3102.1506 3108.2235 3117.1429 3119.9905 3122.0943 3127.9288 3129.1949 3139.9991 3141.2100 3150.1205 3150.3256 3162.9068 3163.4540 3191.0000 3518.6809 3533.7169 1.0869 4.9965 2.5477 3.3635 1.9573 4.2842 2.8264 3.7847 4.0480 3.6506 5.5151 4.9128 5.3246 4.8283 5.9284 6.5981 6.0590 4.5313 4.1011 3.9478 3.7363 4.4796 4.7785 4.3002 2.9240 2.9297 5.3511 2.8100 3.7478 3.6772 1.5209 3.7077 3.2699 3.9083 4.5715 5.4959 6.1673 2.8412 3.3479 4.5929 6.0453 1.7312 4.5866 1.8706 1.8187 2.8965 2.0525 2.0453 6.1178 5.0109 1.2462 1.2565 1.6045 4.5704 1.4387 1.4802 4.9990 1.4961 4.7117 1.3613 1.3890 5.4676 5.3761 1.6454 1.8921 1.3071 1.3041 2.3895 2.2992 1.6627 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