Gaussian 09 GINC-KIMIK2028 CBGUSER 000230674 EM64L-G09RevD.01 4-Jan-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 268.1827999999999 0 1 AuxInfo=1/0/N:15,14,21,19,20,11,9,17,18,10,12,6,16,8,13,7,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,15.3,19.1/rA:45OOO1NNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s1s7;s6;s8;s9s10;s6;s3s4s12;s1;s14;s5;s16;s16;s17;s18;s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s14;s14;s4;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12342.inp" -scrdir="/scratch/" chk=000230674.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230674 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 8 14 7 33 13 5 13 36 16 40 7 9 12 22 8 23 10 24 11 25 26 11 27 28 29 30 13 31 32 15 34 35 37 38 39 17 18 19 41 20 42 21 43 21 44 45 1.4442 1.4523 1.4464 0.9756 1.2185 1.4141 1.4065 1.0306 1.4513 1.0435 1.5443 1.54 1.5399 1.1233 1.5514 1.1181 1.5319 1.1141 1.5319 1.1084 1.1059 1.5316 1.1058 1.1085 1.1096 1.1053 1.5118 1.1121 1.1124 1.518 1.1039 1.1035 1.0985 1.0993 1.0947 1.4105 1.4054 1.3944 1.0876 1.3969 1.0869 1.3996 1.0896 1.3976 1.0895 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 7 5 5 13 4 4 16 7 7 7 9 9 12 2 2 2 6 6 8 1 1 1 7 7 10 6 6 6 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 6 6 6 13 13 31 3 3 4 1 1 1 15 15 34 14 14 14 37 37 38 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 13 36 36 16 40 40 9 12 22 12 22 22 6 8 23 8 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 4 12 12 15 34 35 34 35 35 37 38 39 38 39 39 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 115.1186 110.9171 122.2359 113.6768 122.3599 114.7843 109.5594 110.9831 111.9589 111.676 106.1439 109.0681 108.6815 109.2087 106.6728 110.0694 107.1488 114.1392 110.2201 108.3711 101.4725 111.8483 108.8591 114.2257 109.8561 110.1959 110.8117 109.6948 109.9427 109.8897 110.0267 106.3771 111.3465 110.0753 109.0101 110.0406 109.859 106.3801 110.3535 110.0883 110.2138 109.3977 110.2512 106.4599 112.9581 109.5466 109.2774 107.7413 111.1421 105.9158 120.4864 125.404 114.0972 103.6467 108.5828 109.1621 112.4939 112.5982 110.0653 111.2206 110.9461 111.6207 106.3051 108.3038 108.2378 117.1147 122.3906 120.1548 119.5045 120.5722 119.9228 119.4407 120.717 119.8419 120.5468 119.6039 119.8485 120.6609 119.4853 119.8538 119.687 120.1047 120.208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 14 14 14 8 8 8 33 33 33 13 13 36 36 5 5 36 36 4 4 40 40 9 9 9 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 7 9 9 9 22 22 22 2 2 2 6 6 6 23 23 23 1 1 1 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 6 6 31 31 32 32 1 1 1 34 34 34 35 35 35 5 5 18 18 5 5 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 14 14 14 7 7 7 5 5 5 5 13 13 13 13 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 10 24 15 34 35 6 8 23 16 40 16 40 3 12 3 12 17 18 17 18 2 8 23 2 8 23 2 8 23 11 25 26 11 25 26 11 25 26 13 31 32 13 31 32 13 31 32 1 10 24 1 10 24 1 10 24 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 3 4 3 4 3 4 37 38 39 37 38 39 37 38 39 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 163.6928 -74.1345 47.8712 -174.0532 66.1464 -53.8551 168.2586 43.9314 -73.7072 100.3807 -25.2545 -94.2793 140.0856 -4.6303 176.5862 -168.7045 12.512 -158.3856 28.3063 -33.4941 153.1978 -76.1358 45.651 167.8673 46.5004 168.2873 -69.4965 165.4233 -72.7898 49.4265 -54.8087 66.6998 -176.6553 -178.9155 -57.4069 59.2379 62.1148 -176.3766 -59.7317 58.7313 178.8351 -65.5417 -176.9952 -56.8915 58.7318 -58.3547 61.749 177.3723 -162.8777 76.6097 -47.792 77.2249 -43.2877 -167.6894 -45.999 -166.5116 69.0867 -65.4791 56.8347 173.1608 49.065 171.3788 -72.2951 173.2852 -64.401 51.9251 61.3875 -59.4669 -176.6064 -60.0064 179.1391 61.9997 -176.8152 62.3304 -54.809 -58.0516 63.2144 179.9643 179.6146 -59.1195 57.6305 62.8122 -175.9219 -59.1719 91.6507 -89.6355 -29.4823 149.2316 -145.1034 33.6104 61.4264 -56.6803 -177.4897 178.5217 60.4149 -60.3945 -56.4083 -174.515 64.6756 -172.5758 7.1608 0.8898 -179.3737 172.5349 -7.6749 -0.5755 179.2147 -0.6269 179.7035 179.6348 -0.0348 -0.0049 179.9583 -179.797 0.1663 0.0519 -179.7405 179.7207 -0.0717 0.2685 -179.9393 -179.6946 0.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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= 15225 NPrTT= 76758 LenC2= 12772 LenP2D= 39777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.12D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00273 0.00407 0.00481 0.00529 0.00600 0.00759 0.00919 0.01033 0.01072 0.01146 0.01520 0.01869 0.01989 0.02028 0.02038 0.02059 0.02104 0.02107 0.02114 0.02121 0.02129 0.02137 0.02357 0.02975 0.03650 0.03945 0.04076 0.04241 0.04393 0.04596 0.04813 0.04823 0.04859 0.05270 0.05420 0.05524 0.05649 0.05705 0.05751 0.05922 0.06129 0.06450 0.06687 0.07505 0.07679 0.07949 0.08107 0.08231 0.08946 0.09655 0.10201 0.11037 0.12232 0.13003 0.13400 0.13538 0.14226 0.14654 0.15881 0.15953 0.15985 0.15993 0.16000 0.16003 0.16012 0.16026 0.16222 0.16629 0.17499 0.19472 0.20456 0.21875 0.21995 0.22015 0.22155 0.23217 0.23483 0.24024 0.24501 0.25239 0.25984 0.26671 0.27451 0.27964 0.28678 0.28888 0.29071 0.29207 0.30461 0.30970 0.31504 0.31787 0.32133 0.32360 0.32395 0.32632 0.32776 0.32781 0.33037 0.33059 0.33093 0.33244 0.33276 0.33795 0.34001 0.34285 0.34363 0.34865 0.34914 0.35130 0.35188 0.35290 0.38241 0.38871 0.40054 0.40860 0.41374 0.41624 0.41842 0.43492 0.44826 0.45043 0.45679 0.46380 0.46865 0.49591 0.52091 0.79972 RFO step: Lambda=-1.03032926D-08. 1 2 3 0.00126731 0.00000225 0.00000000 0.00000180 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.78390 2.78200 2.82093 1.87310 2.40692 2.67162 2.62724 1.95588 2.67647 1.94509 2.91879 2.93125 2.94674 2.09387 2.92673 2.09557 2.91574 2.11506 2.92057 2.09507 2.09222 2.91755 2.09110 2.09543 2.09273 2.09075 2.88432 2.08557 2.08950 2.88868 2.09893 2.10374 2.08492 2.08571 2.08875 2.69107 2.68540 2.66128 2.07292 2.66874 2.06807 2.67745 2.07147 2.67107 2.07192 2.06913 1.99886 1.90004 2.06997 2.04628 2.04734 2.08503 1.92131 2.05392 1.95187 1.96696 1.83385 1.91176 1.89872 1.89753 1.88276 1.92253 1.89898 1.96661 1.91743 1.87481 1.81448 1.97193 1.89470 1.96355 1.90085 1.91447 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0.00008 0.00031 0.00036 0.00013 0.00018 0.00049 0.00055 0.00013 0.00010 0.00009 0.00013 0.00010 0.00009 0.00013 0.00010 0.00009 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00011 -0.00011 -0.00007 -0.00015 -0.00015 -0.00011 -0.00011 -0.00011 -0.00007 -0.00028 -0.00013 -0.00019 -0.00022 -0.00007 -0.00013 -0.00023 -0.00008 -0.00014 -0.00001 -0.00013 -0.00011 -0.00005 -0.00017 -0.00015 -0.00005 -0.00017 -0.00015 0.00003 0.00009 0.00007 0.00005 0.00011 0.00009 0.00004 0.00010 0.00008 0.00006 0.00004 0.00002 0.00017 0.00014 0.00012 0.00015 0.00013 0.00011 -0.00027 -0.00032 -0.00026 -0.00031 -0.00022 -0.00028 -0.00077 -0.00079 -0.00083 -0.00071 -0.00074 -0.00078 -0.00070 -0.00072 -0.00076 0.00004 0.00007 -0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00002 -0.00005 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 2.78394 2.78201 2.82094 1.87312 2.40687 2.67164 2.62729 1.95590 2.67638 1.94507 2.91880 2.93125 2.94672 2.09386 2.92673 2.09557 2.91572 2.11506 2.92055 2.09507 2.09222 2.91755 2.09111 2.09543 2.09273 2.09074 2.88439 2.08557 2.08949 2.88868 2.09894 2.10374 2.08493 2.08570 2.08875 2.69108 2.68543 2.66128 2.07293 2.66873 2.06807 2.67745 2.07147 2.67107 2.07192 2.06913 1.99880 1.90000 2.06990 2.04629 2.04727 2.08509 1.92135 2.05407 1.95181 1.96698 1.83384 1.91177 1.89875 1.89752 1.88272 1.92254 1.89902 1.96659 1.91745 1.87479 1.81452 1.97177 1.89478 1.96357 1.90080 1.91453 1.95880 1.89744 1.90303 1.90745 1.92536 1.86941 1.93796 1.91930 1.88818 1.93923 1.91278 1.86423 1.92589 1.91401 1.92269 1.90742 1.92022 1.87281 2.00523 1.89604 1.89367 1.86973 1.90964 1.88627 2.12142 2.18068 1.98084 1.87074 1.92525 1.90979 1.93223 1.93996 1.88614 1.93045 1.92687 1.92746 1.88789 1.89676 1.89338 2.06553 2.13330 2.08293 2.09610 2.08861 2.09847 2.09176 2.09107 2.09996 2.10768 2.08121 2.09429 2.11147 2.07896 2.09272 2.07639 2.10262 2.10417 2.91346 -1.23583 0.89179 -2.99467 1.18354 -0.88922 2.95602 0.80304 -1.24781 2.31240 -0.14493 -1.34835 2.47750 -0.14139 2.97689 -2.76353 0.35475 -3.00018 0.19918 -0.59338 2.60597 -1.25704 0.86890 2.95854 0.90580 3.03174 -1.16180 2.96920 -1.18804 0.90160 -0.92544 1.18665 -3.06403 -3.11897 -1.00687 1.02563 1.09226 -3.07883 -1.04634 0.84372 2.93707 -1.29947 3.02852 -1.16132 0.88533 -1.18195 0.91140 2.95805 -2.93424 1.20964 -0.91682 1.24570 -0.89361 -3.02006 -0.86845 -3.00775 1.14898 -1.09228 1.06123 3.09127 0.95578 3.10929 -1.14385 3.07442 -1.05526 0.97479 0.98878 -1.11326 3.11244 -1.11755 3.06360 1.00612 3.11468 1.01263 -1.04485 -0.99602 1.10997 -3.12115 -3.13806 -1.03206 1.02000 1.08896 -3.08823 -1.03617 1.61282 -1.50453 -0.49501 2.67081 -2.53577 0.63006 1.05492 -1.03401 -3.12786 -3.12772 1.06653 -1.02732 -1.03127 -3.12020 1.06913 -3.08959 0.04868 -0.00405 3.13422 3.08212 -0.08975 -0.00116 3.11017 0.00896 -3.13475 -3.12929 0.01018 0.00156 3.13466 -3.10961 0.02349 -0.00848 3.13779 3.13524 -0.00167 0.00321 3.14011 -3.12983 0.00708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.009398 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.955414e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 8 14 7 33 13 5 13 36 16 40 7 9 12 22 8 23 10 24 11 25 26 11 27 28 29 30 13 31 32 15 34 35 37 38 39 17 18 19 41 20 42 21 43 21 44 45 1.4732 1.4722 1.4928 0.9912 1.2737 1.4138 1.3903 1.035 1.4163 1.0293 1.5446 1.5512 1.5593 1.108 1.5488 1.1089 1.5429 1.1192 1.5455 1.1087 1.1072 1.5439 1.1066 1.1089 1.1074 1.1064 1.5263 1.1036 1.1057 1.5286 1.1107 1.1133 1.1033 1.1037 1.1053 1.4241 1.4211 1.4083 1.0969 1.4122 1.0944 1.4168 1.0962 1.4135 1.0964 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 7 5 5 13 4 4 16 7 7 7 9 9 12 2 2 2 6 6 8 1 1 1 7 7 10 6 6 6 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 6 6 6 13 13 31 3 3 4 1 1 1 15 15 34 14 14 14 37 37 38 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 33 13 36 36 16 40 40 9 12 22 12 22 22 6 8 23 8 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 4 12 12 15 34 35 34 35 35 37 38 39 38 39 39 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 114.5262 108.8644 118.6004 117.2433 117.3042 119.4636 110.0832 117.6809 111.8337 112.6985 105.0717 109.5358 108.7884 108.7202 107.8744 110.1528 108.8035 112.6783 109.8607 107.4185 103.9619 112.9832 108.5584 112.503 108.9107 109.691 112.2319 108.7168 109.0344 109.2874 110.3154 107.1091 111.0386 109.9694 108.1819 111.1132 109.5901 106.8124 110.3428 109.6655 110.162 109.2907 110.0201 107.3031 114.8921 108.6352 108.4942 107.127 109.4186 108.0755 121.5477 124.9387 113.4987 107.1857 110.3064 109.4265 110.7083 111.1504 108.0678 110.6094 110.3992 110.4371 108.1669 108.6772 108.481 118.3435 122.2313 119.3436 120.0977 119.6687 120.2334 119.8491 119.8095 120.3186 120.7609 119.2441 119.9949 120.9784 119.1153 119.9045 118.9684 120.4714 120.5597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 14 14 14 8 8 8 33 33 33 13 13 36 36 5 5 36 36 4 4 40 40 9 9 9 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 7 9 9 9 22 22 22 2 2 2 6 6 6 23 23 23 1 1 1 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 6 6 31 31 32 32 1 1 1 34 34 34 35 35 35 5 5 18 18 5 5 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 14 14 14 7 7 7 5 5 5 5 13 13 13 13 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 10 24 15 34 35 6 8 23 16 40 16 40 3 12 3 12 17 18 17 18 2 8 23 2 8 23 2 8 23 11 25 26 11 25 26 11 25 26 13 31 32 13 31 32 13 31 32 1 10 24 1 10 24 1 10 24 11 27 28 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 3 4 3 4 3 4 37 38 39 37 38 39 37 38 39 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 167.0296 -70.7054 51.1966 -171.474 67.9215 -50.8398 169.3512 45.9921 -71.5118 132.4613 -8.3115 -77.2673 141.96 -8.1027 170.5585 -158.3563 20.305 -171.9048 11.4016 -34.0266 149.2798 -72.0309 49.7783 169.5068 51.8911 173.7003 -66.5712 170.1154 -68.0754 51.6531 -53.0192 67.9945 -175.5519 -178.699 -57.6853 58.7683 62.5874 -176.3988 -59.9452 48.348 168.2877 -74.4502 173.5301 -66.5302 50.7319 -67.7141 52.2256 169.4877 -168.1035 69.3146 -52.5188 71.3858 -51.1961 -173.0294 -49.7452 -172.3271 65.8395 -62.5825 60.8114 177.1232 54.765 178.1589 -65.5294 176.1543 -60.4518 55.86 56.6513 -63.7903 178.3256 -64.0334 175.525 57.6409 178.4557 58.0141 -59.87 -57.0716 63.5946 -178.8299 -179.8071 -59.141 58.4345 62.3841 -176.9497 -59.3742 92.4232 -86.1851 -28.3474 153.0444 -145.2761 36.1156 60.4865 -59.1992 -179.1656 -179.1644 61.1499 -58.8165 -59.0475 -178.7332 61.3004 -177.023 2.7853 -0.2315 179.5768 176.5929 -5.139 -0.0688 178.1994 0.5149 -179.6092 -179.2923 0.5836 0.0913 179.604 -178.1679 1.3448 -0.4883 179.7808 179.6368 -0.0941 0.1841 179.9147 -179.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:15,14,21,19,20,11,9,17,18,10,12,6,16,8,13,7,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,15.3,19.1/rA:45OOO1NNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s1s7;s6;s8;s9s10;s6;s3s4s12;s1;s14;s5;s16;s16;s17;s18;s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s14;s14;s4;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.602243 0.000000 5.310941 4.429549 0.000000 5.088438 2.950655 2.280820 0.000000 5.859813 4.087921 2.784339 1.414110 0.000000 3.034607 2.399698 3.319858 3.294624 4.547163 0.000000 2.320290 1.446388 3.948400 3.146359 4.220866 1.544288 0.000000 1.444190 2.457411 5.349948 4.652646 5.610198 2.598301 1.551387 0.000000 3.620762 3.072206 4.646733 4.623438 5.961094 1.540038 2.556405 2.967370 0.000000 2.465602 3.175063 6.216338 5.668067 6.803202 2.996027 2.589213 1.531932 2.514937 0.000000 3.024116 3.724045 5.770977 5.718822 6.960254 2.528843 2.970385 2.529991 1.531946 1.531621 0.000000 4.441871 2.762063 2.429967 2.449548 3.787966 1.539927 2.552046 3.945699 2.508509 4.387123 3.877008 0.000000 4.796066 3.284881 1.218505 1.406545 2.469813 2.544226 3.035378 4.542757 3.877434 5.375487 5.070747 1.511802 0.000000 1.452349 4.801633 6.684080 6.434756 7.090071 4.452990 3.673150 2.444530 4.825998 3.106423 3.879064 5.888708 6.220813 0.000000 2.335375 5.869216 6.807232 6.939771 7.415416 5.153028 4.585281 3.687358 5.708840 4.428205 4.867636 6.497119 6.608036 1.518007 0.000000 7.274194 5.136421 3.560223 2.413876 1.451339 5.681327 5.492153 6.931679 6.991241 8.035854 8.131553 4.645878 3.377121 8.524318 8.864598 0.000000 8.224470 6.433164 4.334593 3.666245 2.441680 6.853498 6.658746 8.047025 8.231884 9.239107 9.330936 5.859976 4.469003 9.404195 9.570384 1.410467 0.000000 7.896311 5.196395 4.249787 2.863018 2.503335 5.967877 5.854542 7.321456 7.072149 8.248861 8.323776 4.770067 3.824018 9.194171 9.712959 1.405366 2.440484 0.000000 9.567244 7.531564 5.498444 4.824902 3.723029 8.049792 7.897607 9.311521 9.356723 10.453302 10.530198 6.936038 5.625313 10.759322 10.958807 2.422998 1.394383 2.803221 0.000000 9.291384 6.519278 5.430811 4.253037 3.764574 7.317970 7.240609 8.700337 8.364420 9.599402 9.658259 6.051401 5.131863 10.580549 11.084740 2.419973 2.800535 1.396903 2.418671 0.000000 10.049955 7.575575 5.970931 5.066847 4.244976 8.258329 8.156349 9.607437 9.422066 10.621208 10.683467 7.024415 5.907786 11.298451 11.656149 2.800493 2.426320 2.428165 1.399623 1.397641 0.000000 2.779970 3.337365 3.166511 3.745362 4.806419 1.123285 2.147382 2.910320 2.177541 3.408610 2.780528 2.184348 2.785590 4.154488 4.548483 6.015381 7.036849 6.507721 8.297338 7.857865 8.664209 0.000000 2.417250 2.072613 3.526897 2.722807 3.505557 2.197358 1.118053 2.179493 3.514814 3.517575 3.919210 2.888655 2.785124 3.718228 4.359645 4.890954 5.923526 5.489401 7.227832 6.881869 7.646973 2.413215 0.000000 2.089792 2.630049 6.025909 4.977690 5.787773 3.539814 2.195976 1.114148 3.940660 2.183259 3.494626 4.717111 5.159976 2.615582 3.963811 7.087563 8.178290 7.462214 9.414519 8.808554 9.701265 3.928964 2.576548 0.000000 4.308187 2.820205 5.102230 4.678919 6.070372 2.179633 2.857150 3.327804 1.108400 2.759376 2.175032 2.722361 4.158235 5.475038 6.521592 6.973794 8.298653 6.848611 9.332801 8.083410 9.244812 3.099361 3.904374 4.093848 0.000000 4.436209 4.041828 4.718739 5.118663 6.452526 2.180963 3.511214 3.993987 1.105919 3.477268 2.174927 2.740300 4.140959 5.617700 6.330125 7.385167 8.584195 7.437977 9.665269 8.672207 9.711006 2.506552 4.346843 5.011266 1.772811 0.000000 2.711020 4.171143 7.157499 6.666835 7.731047 3.997940 3.532481 2.175422 3.477964 1.105769 2.174707 5.445809 6.382017 2.799910 4.164114 9.010621 10.172667 9.279347 11.415356 10.636652 11.631624 4.229122 4.322633 2.550647 3.770022 4.322840 0.000000 3.404730 2.983953 6.619556 5.772301 6.956668 3.416832 2.932062 2.163775 2.782106 1.108514 2.174441 4.568521 5.639134 4.030038 5.430979 8.080771 9.358188 8.119140 10.492708 9.416918 10.525927 4.099126 3.950882 2.455165 2.564449 3.773164 1.772816 0.000000 2.718555 4.367333 5.708670 5.995835 7.136752 2.772506 3.301876 2.797504 2.178490 2.169336 1.109620 4.194635 5.213395 3.472487 4.178152 8.377764 9.477171 8.729680 10.733518 10.086460 11.014123 2.556185 4.025683 3.834163 3.096655 2.532252 2.500546 3.089142 0.000000 4.016827 4.570279 6.693516 6.667173 7.957046 3.490860 4.006311 3.490074 2.176879 2.177070 1.105341 4.680205 5.991637 4.665684 5.668583 9.069214 10.303281 9.159867 11.463166 10.457812 11.539683 3.769862 4.999165 4.335736 2.528958 2.483808 2.501918 2.510374 1.774284 0.000000 5.135177 3.806200 2.610178 3.314815 4.552693 2.180383 3.511043 4.763489 2.717218 4.986263 4.153945 1.112094 2.132352 6.558814 7.062486 5.248423 6.378433 5.316449 7.377218 6.487907 7.431108 2.525214 3.873757 5.640205 3.021016 2.478338 6.006402 5.210338 4.378096 4.804571 0.000000 4.995849 2.463195 3.257622 2.587045 3.987143 2.177126 2.837710 4.196390 2.728385 4.499828 4.148207 1.112398 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3.375326 2.840281 2.162859 2.793705 1.108854 2.182014 4.562569 5.549785 4.076668 5.527432 7.606477 8.844068 7.588673 9.894321 8.798692 9.885944 4.039830 3.849488 2.471704 2.603672 3.809396 1.778717 0.000000 2.728227 4.403688 5.967165 6.093570 7.198069 2.846377 3.375415 2.810196 2.183322 2.177082 1.107423 4.272611 5.388257 3.398164 4.234117 8.466092 9.622043 8.786031 10.884743 10.160773 11.140962 2.650393 4.129206 3.838618 3.094635 2.514013 2.525810 3.093551 0.000000 4.051220 4.486946 6.890773 6.601391 7.853879 3.527080 4.010120 3.504468 2.188915 2.185693 1.106376 4.726174 6.070569 4.645267 5.753397 8.963682 10.243856 9.005889 11.390579 10.301516 11.429949 3.833338 5.019283 4.351548 2.503662 2.532960 2.531998 2.515952 1.783054 0.000000 5.020764 3.948713 2.631460 3.304910 4.517019 2.179314 3.511766 4.747637 2.814476 5.049372 4.245903 1.103637 2.130680 6.449850 7.003087 5.556262 6.757705 5.772778 7.908290 7.095383 8.070429 2.447965 3.801604 5.647857 3.154832 2.573263 6.074180 5.279277 4.439135 4.929936 0.000000 5.057890 2.674322 3.293868 2.561043 3.967639 2.178998 2.934189 4.291907 2.682370 4.543180 4.140598 1.105716 2.162046 6.483437 7.350616 4.803177 6.171072 4.693616 7.193326 5.986621 7.129653 3.081914 3.427100 4.972645 2.413799 2.968007 5.647606 4.414393 4.723873 4.774294 1.788259 0.000000 3.857469 0.991203 5.198598 3.453247 4.237493 3.314013 2.041485 2.570297 3.881833 3.269642 4.215464 3.850856 4.089399 4.858023 6.086525 5.015756 6.180634 5.038204 7.156735 6.203171 7.177838 4.126966 2.463565 2.318537 3.586719 4.925761 4.083351 2.860126 4.912856 4.966373 4.921140 3.639441 0.000000 2.129763 5.302364 7.366283 7.230130 7.947612 4.720728 4.220934 2.815776 4.713240 2.873490 3.489250 6.262950 6.879354 1.110706 2.184288 9.221426 10.142090 9.754883 11.414815 11.075382 11.853179 4.402888 4.548476 3.107934 5.404645 5.387611 2.276489 3.853845 3.014575 4.076590 6.744226 6.773301 5.281308 0.000000 2.120568 4.937212 7.150185 6.725758 7.182338 4.987732 3.991341 2.672699 5.403167 3.441626 4.498788 6.391667 6.662360 1.113252 2.191816 8.372944 9.146325 8.993661 10.371389 10.237748 10.880932 4.776659 3.995908 2.370553 5.953102 6.259770 3.081076 4.183885 4.264775 5.268615 7.082680 6.881174 4.656275 1.799994 0.000000 4.871455 1.990563 3.207492 1.035005 2.099911 3.097536 2.620271 4.059902 4.197805 4.931138 5.227939 2.551329 2.079476 6.212177 7.064051 2.923241 4.260034 3.052295 5.321790 4.422501 5.401892 3.847055 2.496967 4.257270 3.996753 4.883986 5.943666 4.752785 5.759044 6.077760 3.585574 2.398008 2.505034 6.802660 6.273737 0.000000 2.673059 6.053539 6.516085 6.856096 7.081357 5.334146 4.738393 4.013787 6.130378 5.059817 5.538801 6.534575 6.493075 2.177439 1.103293 8.395945 8.952042 9.329158 10.290305 10.618596 11.066920 4.651695 4.308669 4.150919 6.960051 6.713168 4.972924 5.997440 4.907543 6.460715 6.998976 7.347398 6.036732 3.102628 2.533314 6.781381 0.000000 2.659475 6.327404 6.716427 7.316738 7.821469 5.055564 4.904842 4.090194 5.508472 4.678449 4.740336 6.375947 6.680132 2.175090 1.103710 9.207401 9.932676 10.030480 11.306755 11.393882 11.989568 4.236285 4.794456 4.594805 6.473782 5.885364 4.513949 5.757454 3.858200 5.521366 6.624075 7.214838 6.505939 2.535828 3.107260 7.240618 1.787390 0.000000 3.388867 7.000076 8.028673 8.285852 8.662349 6.275000 5.740756 4.626093 6.690446 5.224195 5.717578 7.665077 7.892742 2.176782 1.105319 9.974142 10.613967 10.798111 11.934226 12.097903 12.632871 5.637240 5.594500 4.732603 7.519825 7.245641 4.768482 6.206315 5.004437 6.419009 8.080221 8.399106 6.927672 2.522227 2.546170 8.079755 1.794446 1.792577 0.000000 5.852318 4.542913 2.283595 2.014338 1.029299 4.651128 4.384604 5.715767 6.128808 6.953777 7.120052 3.939775 2.451007 7.114158 7.411171 2.102354 2.667558 3.345865 4.054227 4.528123 4.824788 4.769431 3.564853 5.917348 6.316672 6.569889 7.860860 7.113682 7.266636 8.124056 4.543983 4.396640 4.905838 7.971174 7.233956 2.864364 6.769329 7.516570 8.434947 0.000000 7.926371 6.414306 4.654658 4.057405 2.656220 7.045481 6.533336 7.740449 8.488501 9.055333 9.430622 6.318442 4.852992 9.023975 9.265053 2.185784 1.096944 3.449338 2.177673 3.918774 3.449472 7.216874 5.663839 7.671919 8.548986 8.995002 9.902286 9.098276 9.629070 10.428315 6.940697 6.577357 6.507330 9.970170 8.925215 4.678272 8.468238 9.529268 10.187798 2.493087 0.000000 7.377654 4.156109 4.525356 2.552489 2.733468 5.384288 5.103000 6.495597 6.267932 7.217252 7.462604 4.366009 3.699117 8.693332 9.536796 2.182486 3.448214 1.094374 3.920778 2.180011 3.449290 6.164599 4.970572 6.565129 5.802877 6.781185 8.238168 6.817635 8.099152 8.165549 5.118502 3.844612 4.456740 9.279020 8.669044 2.510288 9.178148 9.722323 10.543591 3.665967 4.354673 0.000000 10.165756 8.097030 6.790596 5.857640 4.603545 9.093241 8.548735 9.777747 10.415979 10.996152 11.437734 8.211927 6.841395 11.255900 11.616853 3.442983 2.166377 3.922878 1.096173 3.434819 2.182182 9.430700 7.807180 9.598496 10.278698 10.932024 11.866979 10.853056 11.776581 12.362467 8.836637 8.216792 8.094264 12.170788 11.051352 6.321350 10.834402 11.940150 12.514574 4.765530 2.496174 5.016863 0.000000 9.735337 6.448738 6.714591 4.939471 4.648060 7.879042 7.506601 8.814988 8.705509 9.531509 9.876600 6.834215 6.086797 10.980603 11.824190 3.440382 3.918224 2.168716 3.434959 1.096411 2.178366 8.655114 7.312723 8.723805 8.142054 9.205187 10.507952 9.017812 10.561669 10.523510 7.505473 6.258150 6.545501 11.600249 10.829367 4.934665 11.386656 12.088076 12.793467 5.473407 5.015155 2.498300 4.345925 0.000000 10.941667 8.126769 7.629946 6.208738 5.356476 9.450772 8.957989 10.239288 10.526142 11.212304 11.643993 8.439350 7.342215 12.110989 12.743581 3.942064 3.447895 3.451433 2.186264 2.184158 1.094935 10.040406 8.483456 10.051756 10.131670 11.041802 12.140448 10.834482 12.190491 12.421919 9.089604 8.113160 8.122799 12.889860 11.886432 6.436864 12.115657 13.067083 13.675751 5.903137 4.353622 4.354003 2.520106 2.516815 0.000000 0.5764036 0.1232161 0.1174173 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= 244 244 244 246 246 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 15225 NPrTT= 76758 LenC2= 12790 LenP2D= 39766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.83D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.543685636133 -957.527032594379 0.016653041754 -957.853910911041 -0.326878316662 -957.885816852528 -0.031905941487 -957.996192109826 -0.110375257298 -957.998829531837 -0.002637422012 -957.999185890125 -0.000356358288 -957.999313268560 -0.000127378436 -957.999321395712 -0.000008127152 -957.999425017028 -0.000103621315 -957.999425147615 -0.000000130587 -957.999425312204 -0.000000164589 -957.999425396601 -0.000000084397 -957.999425419685 -0.000000023084 -957.999425421130 -0.000000001446 -957.999425421170 -0.000000000040 -957.999425421251 -0.000000000081 -957.999425421 17 9.539490897019e+02 -5.631738013202e+03 2.021343466511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83115970e+00 4.73842178e-01 -1.38794352e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003210936 -0.006943527 0.005952112 -0.013436355 0.022990390 -0.001871617 -0.016500660 -0.049476559 0.049899821 0.008523385 0.007331376 -0.010695696 -0.012400655 -0.004193097 0.016549122 0.005854942 -0.007734929 0.006509986 -0.000256664 -0.008024329 -0.001569276 -0.008371406 -0.000246778 0.005437077 0.001685932 0.001641231 0.002888158 0.002911550 0.005807568 -0.004329795 0.006283594 0.001802787 0.004804934 -0.002610412 0.011291644 0.004378245 0.001522821 0.042585802 -0.050597022 -0.002485562 -0.002122025 0.009081459 0.003914723 -0.006733167 0.000552488 0.015635945 -0.012371514 -0.004656984 0.002114589 -0.001395436 -0.000493878 0.007352419 0.003309719 -0.000388745 -0.006663911 -0.007642400 0.001551820 -0.003184776 0.008318120 0.000076868 -0.011258829 0.003065215 -0.001205016 -0.002127067 0.007266866 -0.004574361 0.007687212 0.000974194 0.003601412 -0.001863075 0.001266832 -0.003410256 -0.000029046 -0.000333667 -0.001232090 -0.001321549 -0.001236534 0.001183295 0.000260585 -0.000540812 -0.002046261 -0.000593071 0.000421282 0.000205827 -0.001404703 0.000614223 -0.000395907 0.000929708 0.001007600 -0.000787496 0.001001770 -0.004590919 -0.003426199 0.001168503 -0.005686421 -0.000371754 0.002876539 -0.002194325 -0.011900599 0.006677135 -0.001974745 -0.002496136 0.002392249 -0.001087880 -0.005806734 0.005802331 0.000170424 0.008379111 -0.003074620 -0.000309920 -0.003163069 0.001699682 0.002823929 0.002631956 0.005733795 -0.003783585 -0.002295027 0.000923372 0.006629400 -0.005966429 0.003024890 -0.005607386 0.000203831 0.004497239 0.002475469 0.000184133 -0.002952310 -0.003268827 0.000490499 -0.001039486 0.004353492 -0.000314150 -0.005689817 0.001351218 -0.000567656 0.050597022 0.010022503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.013835886922 -958.013851703056 -0.000015816135 -958.013851651432 0.000000051624 -958.013851737207 -0.000000085775 -958.013851749368 -0.000000012160 -958.013851753724 -0.000000004356 -958.013851753860 -0.000000000136 -958.013851753820 0.000000000040 -958.013851754 8 9.532169722770e+02 -5.609619816361e+03 2.010572617315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 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 O O O O O O O O O O O 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|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 1.13239 0.85936 0.94129 0.93128 1.12624 1.08719 1.19596 0.30664 0.30577 0.40359 1.13234 0.85949 0.93913 0.93753 1.24390 1.18391 1.00853 0.49523 0.44347 0.24910 1.13252 0.85921 0.97178 0.86059 1.18012 1.05859 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44 45 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.289720 -0.492633 -0.278204 -0.349791 -0.376117 -0.066238 -0.169947 -0.078865 -0.426266 -0.427551 -0.399836 -0.541793 0.165962 -0.208476 -0.678966 0.425873 -0.406860 -0.359466 -0.199899 -0.204194 -0.269608 0.274527 0.254850 0.182930 0.211181 0.206064 0.210111 0.210549 0.217197 0.201850 0.236009 0.231243 0.347845 0.193223 0.185721 0.359924 0.229991 0.229776 0.204453 0.314828 0.225472 0.240422 0.220928 0.218996 0.224501 0.00000 1.89147100e+00 4.98893775e-01 -1.63412345e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8076 1.2681 -4.1535 6.4787 -113.8091 -121.0373 -132.9284 -0.3212 -0.6574 4.8317 8.7825 1.5543 -10.3368 -0.3212 -0.6574 4.8317 13.6219 -13.5885 -87.7498 -28.6760 -25.8310 -59.3591 23.5377 21.3757 -25.7490 10.3565 -9605.2106 -1489.4263 -1206.1194 3.1419 -157.3584 59.4006 -112.5866 -257.1744 -70.6593 -1786.8785 -1940.3615 -454.8856 -23.2567 -79.5717 7.3434 0 -958.0138518 8.078E-9 8.427E-6 6.5295912,1.1555708,-7.685162,-0.2387737,-0.4887962,3.592278 C01 [X(C16H24N2O3)] 1.891471 0.4988938 -1.6341234 @ 0.000003026 0.000000096 -0.000000899 0.000010726 -0.000001389 0.000003957 0.000009762 0.000008608 -0.000008324 -0.000008863 0.000036415 -0.000005804 -0.000046011 0.000002276 -0.000005598 -0.000002602 -0.000006717 0.000004955 -0.000010741 0.000012011 -0.000016318 -0.000002775 0.000006268 -0.000001573 0.000002233 -0.000000970 -0.000005179 -0.000003974 -0.000003038 -0.000001153 -0.000001989 0.000003663 -0.000003343 0.000002957 0.000014880 0.000000923 0.000017577 -0.000028229 0.000023339 0.000002634 -0.000003328 -0.000006814 0.000004300 -0.000007430 0.000004450 0.000029940 -0.000025370 0.000015007 -0.000005446 0.000003963 0.000005556 -0.000002602 0.000006599 -0.000002799 -0.000002063 0.000004223 0.000001004 0.000007078 -0.000002461 0.000008767 -0.000003175 -0.000006244 0.000005902 0.000000199 0.000000000 0.000000696 0.000001507 -0.000002775 -0.000001077 -0.000000977 0.000000197 -0.000001882 0.000000056 -0.000000116 -0.000001051 0.000003510 0.000001528 -0.000002699 -0.000000632 0.000001108 -0.000002373 -0.000001323 -0.000000746 -0.000004262 0.000001020 -0.000001267 -0.000004197 -0.000000754 -0.000000798 -0.000003190 -0.000000155 0.000002044 0.000000669 0.000000576 -0.000002149 -0.000000390 -0.000005030 -0.000002428 -0.000000714 -0.000003008 0.000001513 -0.000004197 -0.000003118 -0.000001270 -0.000000354 0.000007839 -0.000006533 -0.000000153 0.000001612 0.000004614 -0.000003044 0.000001613 0.000001887 -0.000008344 -0.000002169 -0.000000831 -0.000004189 0.000007078 -0.000004122 -0.000002768 -0.000002141 0.000000512 0.000007180 -0.000003826 -0.000000478 0.000001811 -0.000000433 0.000000411 0.000006564 -0.000001345 -0.000002039 0.000004388 -0.000000092 -0.000002089 0.000007523 268.1827999999999 AuxInfo=1/0/N:15,14,21,19,20,11,9,17,18,10,12,6,16,8,13,7,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,15.3,19.1/rA:45OOO1NNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s1s7;s6;s8;s9s10;s6;s3s4s12;s1;s14;s5;s16;s16;s17;s18;s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s14;s14;s4;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000230674 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:15,14,21,19,20,11,9,17,18,10,12,6,16,8,13,7,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,15.3,19.1/rA:45OOO1NNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s1s7;s6;s8;s9s10;s6;s3s4s12;s1;s14;s5;s16;s16;s17;s18;s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s14;s14;s4;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13319.inp" -scrdir="/scratch/" chk=000230674-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 000230674 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000065 0.081638 0.020358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.680019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.8163752007 258 600 258 79 79 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 0 268.1827999999999 AuxInfo=1/0/N:15,14,21,19,20,11,9,17,18,10,12,6,16,8,13,7,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,15.3,19.1/rA:45OOO1NNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s1s7;s6;s8;s9s10;s6;s3s4s12;s1;s14;s5;s16;s16;s17;s18;s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s14;s14;s4;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711844 0.000000 5.296893 4.471607 0.000000 5.183321 2.883691 2.325531 0.000000 5.863012 3.926035 2.742787 1.413763 0.000000 3.003799 2.455482 3.419970 3.298113 4.498683 0.000000 2.381151 1.492769 3.937153 3.118163 4.091306 1.544559 0.000000 1.473175 2.494002 5.318682 4.626682 5.470166 2.574670 1.548757 0.000000 3.599576 3.079611 4.793804 4.571387 5.878534 1.551152 2.563948 2.974670 0.000000 2.515150 3.102591 6.271586 5.584652 6.632097 2.999339 2.570703 1.542945 2.535977 0.000000 3.042665 3.700062 5.950989 5.704457 6.898744 2.570740 2.996757 2.544540 1.545498 1.543900 0.000000 4.432318 2.889368 2.485685 2.440226 3.753230 1.559348 2.583800 3.965420 2.540729 4.423373 3.933377 0.000000 4.829270 3.305350 1.273685 1.390274 2.411092 2.600922 3.025347 4.527728 3.934104 5.384220 5.163980 1.526317 0.000000 1.472174 4.916233 6.694522 6.571664 7.145326 4.428753 3.744034 2.477517 4.784426 3.126164 3.843905 5.893970 6.282725 0.000000 2.415333 6.072572 6.932347 7.231351 7.644829 5.231578 4.746741 3.772044 5.759189 4.519934 4.938219 6.586794 6.796596 1.528624 0.000000 7.176583 4.816108 3.891074 2.444279 1.416327 5.722149 5.286517 6.652114 6.989913 7.746773 8.068712 4.829494 3.570538 8.427927 8.981679 0.000000 8.097257 6.081029 4.742448 3.729955 2.439060 6.934589 6.435173 7.717324 8.282795 8.927002 9.304140 6.092793 4.713155 9.260422 9.664608 1.424054 0.000000 7.790337 4.839178 4.676733 2.879919 2.484402 6.033597 5.650794 7.029662 7.076627 7.916511 8.229156 5.036910 4.082832 9.069747 9.803369 1.421053 2.455748 0.000000 9.401576 7.121083 6.025184 4.896432 3.731877 8.167643 7.650265 8.924405 9.440577 10.078957 10.495110 7.254865 5.944295 10.547463 11.003871 2.454098 1.408287 2.826736 0.000000 9.141480 6.102881 5.977862 4.290914 3.762459 7.425942 7.009104 8.341673 8.412487 9.203156 9.563865 6.403581 5.464877 10.382229 11.126107 2.451837 2.821849 1.412237 2.438288 0.000000 9.881943 7.143084 6.567779 5.136492 4.261711 8.395583 7.912054 9.213754 9.511980 10.215013 10.624889 7.402841 6.273707 11.069967 11.686653 2.847130 2.455968 2.459108 1.416848 1.413470 0.000000 2.662167 3.377294 3.331216 3.836983 4.849428 1.108027 2.122125 2.819399 2.177362 3.386293 2.824727 2.183657 2.908011 4.049793 4.567406 6.182026 7.266606 6.695500 8.578080 8.106237 8.961422 0.000000 2.491761 2.127255 3.447045 2.757413 3.412664 2.186134 1.108928 2.157918 3.515013 3.499719 3.957224 2.886138 2.754557 3.824886 4.570865 4.699727 5.700352 5.314725 6.982880 6.674940 7.415880 2.393614 0.000000 2.114829 2.676497 5.933719 4.929260 5.588193 3.526032 2.185164 1.119241 3.972592 2.190239 3.512741 4.756220 5.113934 2.663582 4.018373 6.657621 7.641255 7.022654 8.780914 8.251593 9.064458 3.834555 2.521240 0.000000 4.335655 2.799079 5.185319 4.529589 5.896255 2.176897 2.861320 3.380650 1.108663 2.803355 2.179361 2.740315 4.143234 5.493451 6.613754 6.843006 8.205746 6.712470 9.255272 7.973238 9.166662 3.086458 3.891073 4.186673 0.000000 4.363670 4.063673 4.910564 5.088785 6.412466 2.179922 3.510959 3.979865 1.107157 3.501817 2.191464 2.753698 4.221086 5.517428 6.315697 7.517025 8.801925 7.600616 9.960994 8.928203 10.031713 2.498981 4.335898 5.024690 1.782457 0.000000 2.788481 4.088013 7.234611 6.602164 7.572777 4.017244 3.524469 2.184341 3.508061 1.106561 2.199748 5.491399 6.411073 2.837854 4.270338 8.697607 9.824712 8.905649 10.981076 10.173483 11.150925 4.234022 4.322432 2.528218 3.812791 4.361117 0.000000 3.446051 2.794684 6.588389 5.549560 6.639310 3.375326 2.840281 2.162859 2.793705 1.108854 2.182014 4.562569 5.549785 4.076668 5.527432 7.606478 8.844068 7.588672 9.894321 8.798692 9.885944 4.039829 3.849487 2.471704 2.603672 3.809397 1.778716 0.000000 2.728228 4.403687 5.967164 6.093570 7.198069 2.846376 3.375415 2.810197 2.183322 2.177081 1.107423 4.272610 5.388257 3.398164 4.234117 8.466092 9.622043 8.786030 10.884742 10.160772 11.140962 2.650392 4.129205 3.838618 3.094634 2.514013 2.525810 3.093550 0.000000 4.051220 4.486946 6.890773 6.601392 7.853880 3.527081 4.010121 3.504468 2.188916 2.185693 1.106376 4.726175 6.070569 4.645266 5.753396 8.963683 10.243857 9.005889 11.390579 10.301516 11.429950 3.833338 5.019283 4.351548 2.503663 2.532961 2.531998 2.515952 1.783054 0.000000 5.020764 3.948713 2.631460 3.304910 4.517019 2.179314 3.511766 4.747638 2.814476 5.049372 4.245903 1.103637 2.130680 6.449850 7.003086 5.556263 6.757706 5.772778 7.908290 7.095383 8.070430 2.447964 3.801604 5.647857 3.154832 2.573263 6.074180 5.279278 4.439134 4.929937 0.000000 5.057890 2.674322 3.293867 2.561043 3.967638 2.178999 2.934189 4.291908 2.682370 4.543181 4.140599 1.105716 2.162045 6.483438 7.350616 4.803177 6.171072 4.693615 7.193325 5.986620 7.129653 3.081914 3.427100 4.972645 2.413800 2.968008 5.647607 4.414393 4.723873 4.774295 1.788259 0.000000 3.857469 0.991203 5.198598 3.453248 4.237494 3.314014 2.041485 2.570297 3.881833 3.269642 4.215464 3.850856 4.089400 4.858023 6.086524 5.015757 6.180634 5.038204 7.156735 6.203171 7.177839 4.126966 2.463566 2.318537 3.586719 4.925762 4.083351 2.860126 4.912855 4.966373 4.921141 3.639441 0.000000 2.129763 5.302363 7.366282 7.230130 7.947611 4.720727 4.220934 2.815775 4.713239 2.873489 3.489250 6.262949 6.879353 1.110705 2.184288 9.221426 10.142090 9.754882 11.414815 11.075381 11.853179 4.402887 4.548476 3.107933 5.404644 5.387611 2.276489 3.853844 3.014575 4.076590 6.744226 6.773301 5.281308 0.000000 2.120568 4.937211 7.150184 6.725758 7.182338 4.987732 3.991341 2.672699 5.403167 3.441625 4.498788 6.391667 6.662360 1.113252 2.191816 8.372945 9.146325 8.993661 10.371389 10.237748 10.880932 4.776659 3.995908 2.370553 5.953102 6.259770 3.081076 4.183885 4.264776 5.268615 7.082679 6.881174 4.656275 1.799994 0.000000 4.871455 1.990563 3.207492 1.035005 2.099911 3.097537 2.620271 4.059903 4.197805 4.931138 5.227939 2.551330 2.079476 6.212178 7.064051 2.923242 4.260034 3.052295 5.321790 4.422500 5.401892 3.847055 2.496967 4.257270 3.996753 4.883986 5.943666 4.752786 5.759044 6.077760 3.585574 2.398008 2.505035 6.802660 6.273737 0.000000 2.673059 6.053539 6.516084 6.856096 7.081357 5.334147 4.738394 4.013787 6.130378 5.059817 5.538802 6.534575 6.493075 2.177440 1.103293 8.395945 8.952043 9.329159 10.290305 10.618596 11.066921 4.651696 4.308669 4.150920 6.960051 6.713168 4.972925 5.997440 4.907543 6.460715 6.998975 7.347398 6.036732 3.102629 2.533314 6.781382 0.000000 2.659475 6.327403 6.716426 7.316739 7.821469 5.055564 4.904842 4.090194 5.508471 4.678448 4.740336 6.375947 6.680132 2.175090 1.103710 9.207402 9.932677 10.030480 11.306755 11.393881 11.989568 4.236285 4.794456 4.594805 6.473781 5.885364 4.513949 5.757454 3.858200 5.521366 6.624075 7.214838 6.505940 2.535829 3.107259 7.240618 1.787390 0.000000 3.388867 7.000076 8.028673 8.285853 8.662349 6.275001 5.740756 4.626092 6.690445 5.224194 5.717578 7.665077 7.892742 2.176782 1.105320 9.974142 10.613967 10.798111 11.934226 12.097902 12.632872 5.637240 5.594500 4.732603 7.519825 7.245642 4.768482 6.206315 5.004437 6.419008 8.080221 8.399106 6.927672 2.522227 2.546170 8.079755 1.794447 1.792577 0.000000 5.852318 4.542913 2.283595 2.014338 1.029299 4.651129 4.384604 5.715767 6.128807 6.953777 7.120052 3.939775 2.451007 7.114158 7.411171 2.102355 2.667558 3.345865 4.054226 4.528122 4.824789 4.769432 3.564853 5.917348 6.316672 6.569889 7.860860 7.113682 7.266635 8.124056 4.543983 4.396639 4.905838 7.971173 7.233956 2.864364 6.769329 7.516569 8.434947 0.000000 7.926371 6.414305 4.654657 4.057405 2.656219 7.045482 6.533336 7.740448 8.488500 9.055333 9.430622 6.318442 4.852991 9.023975 9.265052 2.185783 1.096944 3.449338 2.177672 3.918774 3.449472 7.216874 5.663839 7.671919 8.548986 8.995002 9.902286 9.098276 9.629069 10.428315 6.940696 6.577356 6.507330 9.970170 8.925214 4.678271 8.468237 9.529268 10.187798 2.493087 0.000000 7.377653 4.156109 4.525355 2.552488 2.733468 5.384288 5.103000 6.495597 6.267932 7.217252 7.462604 4.366009 3.699117 8.693332 9.536795 2.182486 3.448213 1.094374 3.920778 2.180010 3.449290 6.164599 4.970572 6.565129 5.802877 6.781185 8.238168 6.817635 8.099151 8.165549 5.118503 3.844611 4.456740 9.279019 8.669044 2.510287 9.178148 9.722323 10.543591 3.665966 4.354672 0.000000 10.165756 8.097030 6.790596 5.857640 4.603545 9.093242 8.548735 9.777747 10.415979 10.996152 11.437734 8.211928 6.841395 11.255901 11.616852 3.442983 2.166377 3.922878 1.096172 3.434818 2.182182 9.430700 7.807181 9.598496 10.278698 10.932024 11.866979 10.853056 11.776581 12.362468 8.836637 8.216792 8.094265 12.170788 11.051352 6.321350 10.834402 11.940150 12.514574 4.765530 2.496174 5.016862 0.000000 9.735336 6.448738 6.714591 4.939471 4.648060 7.879042 7.506601 8.814988 8.705508 9.531509 9.876600 6.834215 6.086797 10.980603 11.824189 3.440382 3.918224 2.168716 3.434960 1.096411 2.178366 8.655114 7.312722 8.723805 8.142054 9.205187 10.507952 9.017812 10.561669 10.523511 7.505473 6.258149 6.545501 11.600248 10.829366 4.934664 11.386656 12.088075 12.793466 5.473407 5.015155 2.498300 4.345924 0.000000 10.941667 8.126769 7.629946 6.208737 5.356476 9.450773 8.957989 10.239288 10.526141 11.212304 11.643993 8.439350 7.342215 12.110989 12.743581 3.942064 3.447895 3.451433 2.186264 2.184158 1.094934 10.040406 8.483456 10.051756 10.131670 11.041802 12.140448 10.834482 12.190490 12.421919 9.089604 8.113159 8.122799 12.889860 11.886432 6.436863 12.115657 13.067083 13.675751 5.903137 4.353622 4.354003 2.520106 2.516815 0.000000 C16H24N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:15,14,21,19,20,11,9,17,18,10,12,6,16,8,13,7,5,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,13.3,15.3,19.1/rA:45OOO1NNCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s1s7;s6;s8;s9s10;s6;s3s4s12;s1;s14;s5;s16;s16;s17;s18;s19s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s14;s14;s4;s15;s15;s15;s5;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5764036 0.1232161 0.1174173 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= 15225 NPrTT= 76758 LenC2= 12790 LenP2D= 39766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.83D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.569845920686 -957.500250919258 0.069595001428 -957.842903597631 -0.342652678372 -957.822161559701 0.020742037929 -957.980685086428 -0.158523526727 -958.012218748827 -0.031533662398 -958.013004721331 -0.000785972504 -958.013258246760 -0.000253525429 -958.013279065978 -0.000020819218 -958.013931812080 -0.000652746102 -958.013932692735 -0.000000880655 -958.013932928428 -0.000000235693 -958.013934009940 -0.000001081512 -958.013934225111 -0.000000215171 -958.013934232692 -0.000000007582 -958.013934233828 -0.000000001136 -958.013934233945 -0.000000000117 -958.013934233962 -0.000000000016 -958.013934234 18 9.532166181437e+02 -5.609619582303e+03 2.010572654725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864240. 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= 33411 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= 1.41D-14 1.00D-09 XBig12= 3.70D+02 1.06D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 8.18D+01 2.50D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.77D-01 6.55D-02. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 6.78D-05 6.31D-04. 77 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.20D-08 2.36D-05. 4 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.42D-12 1.08D-07. 1 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 8.09D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 622 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.829 11.218 179.445 -23.982 14.162 160.048 393.500 16.407 313.451 -59.922 52.524 304.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4178.100S Thu Jan 4 04:44:25 2018 -18.78904 -18.76958 -18.72912 -14.04450 -14.03728 -9.99286 -9.96388 -9.96278 -9.95190 -9.94150 -9.91295 -9.90381 -9.90261 -9.89754 -9.89726 -9.89671 -9.89504 -9.89495 -9.89280 -9.89232 -9.88880 -0.95709 -0.95154 -0.93727 -0.89759 -0.78579 -0.76183 -0.74275 -0.70965 -0.69439 -0.66587 -0.65973 -0.65567 -0.62952 -0.57016 -0.56747 -0.55560 -0.54505 -0.53569 -0.52427 -0.50692 -0.48282 -0.46438 -0.46096 -0.44899 -0.44403 -0.43063 -0.42672 -0.41841 -0.40429 -0.39185 -0.38453 -0.38076 -0.37035 -0.36550 -0.36436 -0.36117 -0.35316 -0.35167 -0.34321 -0.34084 -0.33169 -0.32120 -0.31777 -0.31080 -0.30693 -0.30618 -0.29355 -0.29251 -0.28628 -0.27791 -0.27196 -0.26429 -0.24601 -0.22162 -0.21582 -0.21466 -0.20032 -0.16156 -0.02842 -0.02576 -0.00905 0.01030 0.04606 0.07384 0.07637 0.08293 0.08974 0.09744 0.10264 0.10625 0.10864 0.11301 0.11626 0.12052 0.12928 0.13363 0.13555 0.14108 0.14374 0.14801 0.15237 0.15573 0.16565 0.16594 0.16665 0.17071 0.17239 0.17773 0.17917 0.18080 0.18531 0.19201 0.20135 0.20552 0.21525 0.21693 0.22334 0.22728 0.23110 0.23743 0.24321 0.24615 0.25524 0.26587 0.27326 0.27824 0.28399 0.28826 0.29385 0.29757 0.30318 0.31267 0.32316 0.32612 0.33898 0.34162 0.34296 0.34796 0.35447 0.36223 0.36484 0.37142 0.37847 0.38283 0.39010 0.39244 0.39906 0.40389 0.41181 0.41707 0.42315 0.43591 0.43790 0.44063 0.44664 0.44871 0.45406 0.46541 0.47624 0.47695 0.48612 0.49286 0.50122 0.50402 0.51324 0.52483 0.53294 0.55180 0.55962 0.58676 0.60549 0.61878 0.63146 0.63799 0.65569 0.66244 0.68287 0.68789 0.70344 0.73112 0.74547 0.77077 0.77672 0.78807 0.79749 0.81704 0.85199 0.85583 0.86587 0.87425 0.88878 0.90068 0.91128 0.91806 0.92937 0.93655 0.94201 0.95033 0.96219 0.97877 0.99430 1.00409 1.01196 1.03086 1.03605 1.04161 1.04864 1.05952 1.07261 1.07859 1.08054 1.08774 1.10226 1.11478 1.12854 1.14958 1.15922 1.16290 1.18027 1.18886 1.20242 1.22875 1.26054 1.28482 1.29204 1.31162 1.33277 1.37380 1.39269 1.43982 1.48844 1.51478 1.56193 1.68525 1.73370 1.79865 22.28738 22.41248 22.49565 22.52857 22.55096 22.56475 22.59189 22.59455 22.62015 22.64411 22.64927 22.66064 22.68170 22.68491 22.69131 22.77840 31.46464 31.53822 41.50033 41.54924 41.56006 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.289654 -0.492666 -0.278130 -0.349756 -0.376053 -0.066388 -0.169615 -0.079180 -0.426355 -0.427438 -0.399798 -0.541668 0.165753 -0.208479 -0.678978 0.425711 -0.406781 -0.359453 -0.199926 -0.204173 -0.269589 0.274536 0.254796 0.182948 0.211238 0.206083 0.210095 0.210569 0.217216 0.201839 0.235993 0.231225 0.347832 0.193219 0.185707 0.359924 0.229995 0.229785 0.204451 0.314826 0.225445 0.240474 0.220948 0.218984 0.224486 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 O O O N N C C C C C C C C C C C C C C C C -0.289654 -0.144834 -0.278130 0.010168 -0.061227 0.208148 0.085181 0.103768 -0.009034 -0.006774 0.019257 -0.074450 0.165753 0.170447 -0.014746 0.425711 -0.181336 -0.118978 0.021022 0.014811 -0.045103 0.00000 -1.80336399e+00 1.52421491e-01 -1.79493000e+00 2.64829134e+02 1.12180431e+01 1.79445489e+02 -2.39815153e+01 1.41623229e+01 1.60047650e+02 -2.0039 -0.0006 -0.0006 -0.0004 4.7130 12.1480 23.9801 26.1758 38.2103 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 16.4095 26.0832 37.3129 44.6303 58.6231 61.1219 76.4690 93.4906 128.5786 151.5267 169.9391 195.6530 203.6871 230.1766 247.0193 252.5808 263.2467 286.3093 294.3345 331.5115 339.4292 366.5549 383.4344 406.8857 440.5129 463.2653 478.8003 484.8960 525.2191 533.5118 591.7472 610.6180 620.6484 634.2685 665.3313 692.4394 713.3691 753.9370 760.2493 785.7618 807.6178 814.8733 821.5718 836.3324 851.8963 858.5950 881.9306 892.1293 913.5428 944.0041 958.6781 967.3558 974.3487 977.7159 981.2199 982.9748 1022.0399 1036.9834 1051.4965 1064.8893 1081.8737 1083.1600 1089.9798 1105.5633 1116.0435 1128.1579 1137.8472 1153.5392 1169.4271 1183.6559 1185.6281 1188.9418 1218.1174 1249.8122 1254.2606 1268.2169 1278.2286 1286.1060 1294.6746 1308.3878 1320.2251 1321.9515 1325.6429 1334.1647 1347.9986 1353.3512 1361.3396 1376.6637 1384.4660 1394.0517 1396.9846 1432.8355 1452.9534 1458.0083 1459.5140 1464.9856 1467.9630 1470.7508 1478.8650 1486.2379 1492.6565 1527.9384 1589.3395 1611.1650 1624.6398 2871.8967 2926.0021 2974.5379 2979.6112 2985.1900 2985.8267 2990.0801 2995.2242 3003.5803 3012.5412 3036.4911 3038.4324 3053.5048 3082.9694 3092.8970 3102.6172 3118.8403 3126.5419 3140.5604 3155.3400 3167.7116 3333.9338 3447.5671 3553.9557 4.9531 4.1167 2.6626 2.1729 3.9019 5.3660 5.2363 4.6355 4.4205 3.1553 4.1686 4.6497 3.7866 1.7232 2.6533 2.8837 2.8123 3.1514 3.1955 3.3945 2.9914 1.7563 1.5046 2.9138 3.8554 2.4914 3.5654 2.1982 2.8349 2.9208 3.8655 4.8219 3.3165 4.2429 2.5375 1.9651 3.6105 1.7734 2.6385 1.5523 2.1651 1.1396 1.4169 2.9150 2.4946 1.8123 1.4937 2.3979 2.1904 2.6957 1.3684 2.7355 2.8202 1.3622 4.3516 2.7130 2.1789 2.1489 3.1871 1.7372 1.8574 1.7096 2.1096 2.1000 1.8988 1.6151 1.4872 1.9294 1.0489 1.1564 1.4211 1.5414 1.3905 1.1671 1.2133 1.3432 1.8070 1.2288 2.0631 1.4436 1.3781 1.4164 1.4158 1.4600 1.4338 1.5784 1.4837 1.3391 4.6163 1.5880 1.2929 2.0908 1.0969 1.1158 1.0434 1.1063 1.4047 1.2125 1.0498 2.4210 1.0787 1.6709 5.9608 4.5964 5.8076 1.0826 1.0570 1.0612 1.0968 1.0665 1.0833 1.0659 1.0361 1.0792 1.0651 1.1002 1.0982 1.1034 1.1015 1.0991 1.1010 1.0857 1.0869 1.0934 1.0942 1.1007 1.0827 1.0750 1.0658 0.0008 0.0017 0.0022 0.0026 0.0079 0.0118 0.0180 0.0239 0.0431 0.0427 0.0709 0.1049 0.0926 0.0538 0.0954 0.1084 0.1148 0.1522 0.1631 0.2198 0.2031 0.1390 0.1303 0.2842 0.4408 0.3150 0.4816 0.3045 0.4608 0.4898 0.7975 1.0593 0.7527 1.0057 0.6618 0.5551 1.0825 0.5939 0.8985 0.5647 0.8320 0.4458 0.5635 1.2013 1.0666 0.7871 0.6845 1.1244 1.0770 1.4154 0.7410 1.5082 1.5775 0.7672 2.4685 1.5445 1.3410 1.3615 2.0762 1.1607 1.2809 1.1818 1.4767 1.5123 1.3934 1.2111 1.1345 1.5127 0.8452 0.9546 1.1770 1.2838 1.2156 1.0741 1.1246 1.2728 1.7395 1.1975 2.0375 1.4561 1.4152 1.4583 1.4659 1.5311 1.5351 1.7033 1.6200 1.4952 5.2133 1.8183 1.4866 2.5291 1.3644 1.3975 1.3095 1.3989 1.7835 1.5453 1.3527 3.1507 1.4160 2.2983 8.8714 7.0299 9.0315 5.2609 5.3320 5.5323 5.7373 5.5996 5.6902 5.6149 5.4766 5.7362 5.6950 5.9770 5.9734 6.0616 6.1687 6.1947 6.2447 6.2220 6.2602 6.3542 6.4188 6.5075 7.0905 7.5278 7.9316 0.3118 0.0619 0.9592 0.2896 0.8720 2.2830 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