Gaussian 09 GINC-KIMIK2028 CBGUSER 000039653 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,14,13,12,11,7,9,16,15,8,6,5,10,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:38OO1NNCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s6s7;s3s7;s1s2s5;s6;s8;s11;s12s13;s1;s4s15;s4;s4;s5;s7;s7;s9;s9;s3;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6346.inp" -scrdir="/scratch/" chk=000039653.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039653 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 16 16 14 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 18 10 15 10 5 9 24 16 17 18 6 10 19 8 11 8 9 20 21 12 22 23 13 25 14 26 14 27 28 16 29 30 31 32 33 34 35 36 37 38 1.3634 1.4311 1.2237 1.4707 1.4653 1.0193 1.4553 1.4649 1.4649 1.5113 1.498 1.0978 1.4066 1.4033 1.5064 1.5281 1.0964 1.0973 1.4013 1.0966 1.0959 1.3947 1.0873 1.3944 1.0871 1.3926 1.0861 1.086 1.5203 1.0967 1.0944 1.0986 1.0978 1.0957 1.0957 1.0961 1.0963 1.0971 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 9 16 16 17 3 3 3 6 6 10 5 5 8 8 8 8 9 9 20 6 6 7 3 3 3 7 7 22 1 1 2 6 6 13 8 8 14 11 11 14 12 12 13 1 1 1 16 16 29 4 4 4 15 15 31 4 4 4 33 33 34 4 4 4 36 36 37 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 9 24 24 17 18 18 6 10 19 10 19 19 8 11 11 9 20 21 20 21 21 7 12 12 7 22 23 22 23 23 2 5 5 13 25 25 14 26 26 14 27 27 13 28 28 16 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.4505 111.9072 110.5224 110.4531 110.7171 110.7237 110.1776 114.8242 107.0234 107.3517 111.9387 106.9111 108.5666 120.8061 119.9211 119.2633 112.2602 109.9681 108.19 108.83 109.6995 107.7932 120.2901 119.7464 119.9017 111.0028 110.801 108.8958 110.6913 108.8419 106.4674 126.4096 109.5367 124.0537 120.5485 120.2871 119.1644 120.3967 120.31 119.2932 120.031 119.9676 120.0013 120.0064 119.9744 120.0189 108.7477 109.19 106.8212 110.5396 111.9597 109.4775 110.6773 111.9524 110.2543 109.606 108.2826 105.8994 110.5347 110.6193 112.1363 106.5534 108.3815 108.4199 112.48 110.3108 111.911 107.5852 109.3827 104.8056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 9 9 9 24 24 24 5 5 5 24 24 24 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 3 3 10 10 19 19 3 3 6 6 19 19 5 5 11 11 5 5 8 8 9 9 20 20 21 21 8 8 8 20 20 20 21 21 21 6 6 7 7 6 6 25 25 8 8 26 26 11 11 27 27 1 1 1 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 5 16 29 30 6 10 19 6 10 19 7 22 23 7 22 23 15 31 32 15 31 32 33 34 35 33 34 35 36 37 38 36 37 38 8 11 8 11 8 11 1 2 1 2 1 2 7 12 7 12 13 25 13 25 6 12 6 12 6 12 3 22 23 3 22 23 3 22 23 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 4 31 32 4 31 32 4 31 32 0.0054 179.9715 179.9962 -59.3105 58.9875 -43.7228 81.1771 -162.429 -167.275 -42.3751 74.0189 62.3123 -61.1037 -177.882 -174.0965 62.4875 -54.2908 -178.2273 59.17 -58.4472 59.2673 -63.3354 179.0473 58.8018 176.5768 -62.2565 -178.3751 -60.6001 60.5666 51.2495 171.369 -72.3631 -71.5698 48.5498 164.8177 14.0716 -167.0572 -108.2091 70.662 133.0245 -48.1043 84.5864 -95.4466 -148.7815 31.1855 -30.9998 148.9672 -2.9654 179.8957 178.1561 1.0172 -179.3782 0.642 -0.4896 179.5306 20.4613 -162.4042 141.7789 -41.0867 -100.7294 76.405 -49.6511 73.8278 -169.4889 -171.619 -48.1401 68.5432 70.6689 -165.8522 -49.1689 -1.002 178.9065 -178.1521 1.7564 -0.0669 -179.9431 179.9132 0.0369 0.4436 -179.7676 -179.4658 0.323 0.0934 -179.6953 179.9696 0.181 179.2648 -56.776 58.3084 59.4069 -176.6339 -61.5495 -62.9369 61.0223 176.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9535 LenP2D= 30549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00213 0.00289 0.00420 0.00655 0.00825 0.00899 0.00964 0.01209 0.01364 0.01612 0.01876 0.02053 0.02107 0.02125 0.02155 0.02172 0.02179 0.02216 0.02589 0.03501 0.04093 0.04585 0.04691 0.05312 0.05369 0.05486 0.05673 0.05777 0.06144 0.06249 0.07027 0.07119 0.07204 0.07401 0.07574 0.08079 0.08814 0.09247 0.09300 0.10470 0.11222 0.12173 0.12482 0.13384 0.15199 0.15878 0.15896 0.15977 0.15987 0.15999 0.16007 0.16037 0.16305 0.16410 0.17033 0.17717 0.17896 0.18312 0.19879 0.21305 0.22026 0.22599 0.23560 0.24091 0.24892 0.25934 0.26765 0.27792 0.28716 0.29677 0.30834 0.31385 0.31600 0.33702 0.33839 0.33917 0.33978 0.34008 0.34028 0.34068 0.34082 0.34114 0.34149 0.34162 0.34236 0.34298 0.34415 0.34596 0.34941 0.35160 0.35206 0.35274 0.35456 0.36063 0.37170 0.37892 0.40412 0.41324 0.41570 0.42067 0.44603 0.44901 0.46032 0.46536 0.47305 0.48143 0.88745 RFO step: Lambda=-1.40964683D-06. 1 2 0.00084628 0.00000078 0.00000437 0.00000435 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 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 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 2.64195 2.82509 2.36524 2.76992 2.80174 1.93973 2.79808 2.79246 2.79425 2.90899 2.94700 2.09127 2.68654 2.67894 2.87717 2.90579 2.09181 2.09376 2.68111 2.10101 2.08737 2.66417 2.07022 2.66407 2.07385 2.67374 2.07048 2.07085 2.90033 2.08487 2.08498 2.11556 2.08859 2.08683 2.08759 2.11593 2.11659 2.08664 2.08485 2.05290 2.01176 1.95909 1.96982 1.96211 1.97691 1.95180 1.95024 1.96664 1.90255 1.91214 1.88351 1.84393 2.10953 2.08378 2.08986 1.94856 1.92140 1.89972 1.92373 1.89549 1.87302 2.11544 2.07244 2.09499 1.89001 1.96192 1.88296 1.92447 1.92065 1.88341 2.15701 1.92617 2.19912 2.11018 2.07792 2.09506 2.11936 2.07297 2.09085 2.08829 2.09484 2.10006 2.08621 2.09723 2.09974 1.85998 1.88442 1.89250 1.93325 1.98185 1.90849 1.93799 1.96741 1.89074 1.90614 1.88919 1.86952 1.91601 1.91070 1.98106 1.88417 1.88717 1.88206 1.97118 1.90906 1.93048 1.88679 1.88571 1.87782 -0.07263 3.11178 2.56913 -1.63645 0.42958 -0.78930 1.37255 -2.86951 -3.07723 -0.91538 1.12574 1.14533 -0.98509 -3.05956 -2.85506 1.29771 -0.77676 -2.75595 1.38200 -0.68362 1.29368 -0.85155 -2.91718 0.99102 3.05639 -1.12308 -3.04543 -0.98006 1.12366 1.10062 -3.08052 -1.01525 -1.13827 0.96377 3.02904 0.21286 -2.92249 -1.97935 1.16848 2.30430 -0.83106 2.68956 -0.40794 -1.41085 1.77483 0.61394 -2.48356 -0.02706 3.14142 3.10827 -0.00643 3.13614 -0.01311 0.00071 3.13465 0.36627 -2.80256 2.50878 -0.66005 -1.72595 1.38840 -0.87277 1.28042 -2.92711 -3.01396 -0.86077 1.21489 1.22193 -2.90806 -0.83240 0.00689 -3.13689 -3.10813 0.03128 0.00474 -3.13678 -3.12912 0.01253 -0.00151 3.14111 -3.14090 0.00172 -0.00434 3.13623 3.13719 -0.00543 3.05995 -1.04307 0.98669 1.01447 -3.08855 -1.05879 -1.14087 1.03929 3.06906 0.00019 -0.00004 -0.00023 0.00016 0.00003 -0.00004 -0.00008 -0.00014 -0.00001 -0.00016 0.00000 0.00004 0.00006 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00003 0.00005 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00035 0.00000 0.00000 0.00000 -0.00004 0.00010 -0.00006 -0.00001 -0.00005 0.00001 0.00010 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00007 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00007 0.00009 -0.00004 0.00003 0.00001 0.00010 -0.00003 -0.00004 -0.00003 -0.00002 0.00001 0.00009 -0.00001 -0.00010 -0.00002 0.00001 0.00004 0.00008 0.00001 0.00004 -0.00006 -0.00003 -0.00004 -0.00001 -0.00004 -0.00005 -0.00014 -0.00004 -0.00003 0.00005 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00006 -0.00001 -0.00004 0.00000 -0.00003 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 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00062 0.00006 0.00045 -0.00007 -0.00011 -0.00011 -0.00011 -0.00008 0.00018 -0.00064 0.00019 0.00000 -0.00007 -0.00007 -0.00007 0.00004 0.00001 0.00001 -0.00003 -0.00011 0.00002 0.00000 0.00010 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00009 0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00005 -0.00002 0.00027 0.00011 0.00031 0.00034 0.00037 -0.00019 0.00001 -0.00046 0.00019 0.00006 0.00046 0.00011 -0.00039 0.00016 -0.00035 0.00019 0.00025 -0.00014 -0.00023 -0.00006 0.00018 -0.00002 0.00016 -0.00012 -0.00004 0.00017 -0.00036 0.00031 -0.00021 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0.00019 0.00001 0.00006 -0.00012 -0.00019 -0.00001 -0.00024 -0.00006 0.00261 0.00249 0.00237 0.00237 0.00225 0.00213 0.00310 0.00298 0.00286 0.00071 -0.00007 -0.00043 0.00019 0.00017 0.00009 0.00001 -0.00006 -0.00018 0.00041 -0.00022 0.00003 0.00008 0.00005 0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00002 -0.00008 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00009 0.00000 0.00001 0.00006 0.00000 -0.00008 0.00005 0.00000 -0.00014 -0.00019 -0.00032 -0.00039 -0.00024 0.00028 0.00002 0.00034 -0.00027 -0.00009 -0.00009 -0.00024 0.00035 -0.00012 0.00026 -0.00014 -0.00025 0.00015 0.00014 0.00013 -0.00021 0.00004 -0.00012 0.00009 0.00003 -0.00021 0.00023 -0.00016 0.00018 0.00016 -0.00020 0.00006 -0.00081 0.00072 0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00006 0.00000 -0.00007 0.00005 0.00002 0.00016 -0.00020 -0.00031 -0.00021 -0.00014 0.00068 0.00008 0.00006 -0.00021 0.00029 -0.00026 0.00001 -0.00020 0.00008 0.00029 -0.00006 -0.00016 0.00004 0.00022 -0.00011 -0.00005 -0.00006 0.00015 -0.00016 -0.00219 -0.00156 -0.00501 -0.00528 -0.00475 0.00126 0.00119 0.00140 0.00232 0.00225 0.00247 0.00025 0.00002 0.00024 -0.00078 -0.00101 -0.00080 -0.00334 -0.00382 -0.00374 -0.00339 -0.00388 -0.00379 -0.00024 -0.00039 -0.00009 -0.00005 -0.00020 0.00011 -0.00212 -0.00213 -0.00243 -0.00204 -0.00205 -0.00235 -0.00143 -0.00096 -0.00126 -0.00079 -0.00150 -0.00103 -0.00368 -0.00301 -0.00350 -0.00283 -0.00364 -0.00297 0.00021 0.00015 -0.00026 -0.00032 -0.00012 -0.00056 0.00035 -0.00009 0.00136 0.00142 0.00146 0.00152 0.00168 0.00174 -0.00168 -0.00143 -0.00146 -0.00180 -0.00154 -0.00158 -0.00180 -0.00154 -0.00158 0.00022 0.00014 0.00017 0.00008 -0.00027 -0.00027 0.00018 0.00018 -0.00014 0.00000 -0.00006 0.00009 0.00017 0.00002 0.00017 0.00002 -0.00271 -0.00237 -0.00234 -0.00245 -0.00211 -0.00208 -0.00308 -0.00274 -0.00271 0.00009 -0.00002 0.00002 0.00012 0.00006 -0.00002 -0.00010 -0.00014 0.00000 -0.00023 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00008 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00005 0.00002 0.00001 -0.00010 0.00000 -0.00002 0.00013 -0.00007 0.00003 -0.00002 0.00013 0.00011 0.00005 -0.00012 -0.00007 -0.00002 0.00037 -0.00012 -0.00003 0.00004 -0.00009 0.00005 0.00001 0.00001 -0.00009 0.00006 -0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00005 -0.00013 0.00015 -0.00003 0.00005 0.00002 0.00001 0.00029 -0.00029 -0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00009 0.00008 -0.00007 -0.00031 0.00025 -0.00004 -0.00003 0.00011 -0.00003 0.00014 -0.00013 -0.00008 0.00010 -0.00006 0.00027 -0.00008 -0.00018 -0.00008 -0.00009 -0.00006 0.00028 -0.00003 0.00003 -0.00016 0.00135 0.00098 -0.00057 -0.00085 -0.00088 -0.00047 -0.00013 -0.00023 -0.00041 -0.00007 -0.00016 0.00017 0.00033 0.00029 0.00012 0.00028 0.00024 -0.00070 -0.00095 -0.00089 -0.00097 -0.00122 -0.00117 -0.00139 -0.00147 -0.00142 -0.00110 -0.00117 -0.00113 -0.00059 -0.00072 -0.00077 -0.00090 -0.00103 -0.00109 0.00041 0.00038 0.00032 0.00029 0.00023 0.00020 0.00113 0.00073 0.00119 0.00080 0.00121 0.00082 -0.00007 0.00006 -0.00003 0.00009 -0.00004 0.00011 -0.00008 0.00007 -0.00024 -0.00037 -0.00014 -0.00027 -0.00015 -0.00028 0.00022 0.00001 0.00004 0.00015 -0.00007 -0.00003 0.00010 -0.00011 -0.00008 -0.00008 -0.00004 0.00005 0.00009 0.00004 0.00009 -0.00011 -0.00006 0.00004 0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00008 -0.00004 -0.00010 0.00012 0.00003 -0.00008 0.00014 0.00005 0.00002 0.00025 0.00016 2.64204 2.82507 2.36527 2.77005 2.80180 1.93971 2.79799 2.79232 2.79425 2.90876 2.94698 2.09130 2.68655 2.67892 2.87714 2.90579 2.09179 2.09375 2.68111 2.10093 2.08736 2.66419 2.07024 2.66409 2.07384 2.67371 2.07047 2.07084 2.90030 2.08488 2.08494 2.11556 2.08860 2.08688 2.08761 2.11595 2.11649 2.08664 2.08483 2.05303 2.01169 1.95912 1.96980 1.96224 1.97702 1.95184 1.95011 1.96657 1.90253 1.91251 1.88338 1.84390 2.10957 2.08370 2.08990 1.94857 1.92141 1.89964 1.92379 1.89546 1.87304 2.11549 2.07241 2.09497 1.88997 1.96179 1.88311 1.92444 1.92070 1.88343 2.15702 1.92646 2.19883 2.11016 2.07798 2.09502 2.11936 2.07299 2.09084 2.08828 2.09485 2.10006 2.08623 2.09723 2.09972 1.86008 1.88450 1.89243 1.93293 1.98209 1.90845 1.93795 1.96752 1.89071 1.90628 1.88907 1.86943 1.91611 1.91065 1.98133 1.88409 1.88700 1.88198 1.97109 1.90900 1.93076 1.88676 1.88574 1.87767 -0.07128 3.11276 2.56856 -1.63729 0.42869 -0.78978 1.37241 -2.86974 -3.07764 -0.91545 1.12558 1.14550 -0.98476 -3.05927 -2.85494 1.29799 -0.77652 -2.75665 1.38106 -0.68452 1.29271 -0.85277 -2.91834 0.98963 3.05492 -1.12450 -3.04652 -0.98123 1.12253 1.10004 -3.08124 -1.01602 -1.13918 0.96274 3.02795 0.21328 -2.92211 -1.97903 1.16876 2.30453 -0.83085 2.69069 -0.40720 -1.40966 1.77564 0.61515 -2.48274 -0.02713 3.14148 3.10824 -0.00633 3.13609 -0.01300 0.00063 3.13473 0.36602 -2.80294 2.50864 -0.66032 -1.72610 1.38812 -0.87255 1.28043 -2.92707 -3.01381 -0.86083 1.21486 1.22203 -2.90817 -0.83248 0.00681 -3.13692 -3.10808 0.03137 0.00479 -3.13669 -3.12924 0.01247 -0.00147 3.14112 -3.14090 0.00169 -0.00436 3.13624 3.13712 -0.00547 3.05985 -1.04295 0.98672 1.01439 -3.08841 -1.05874 -1.14085 1.03954 3.06921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000050 0.003408 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140537e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 18 10 15 10 5 9 24 16 17 18 6 10 19 8 11 8 9 20 21 12 22 23 13 25 14 26 14 27 28 16 29 30 31 32 33 34 35 36 37 38 1.3981 1.495 1.2516 1.4658 1.4826 1.0265 1.4807 1.4777 1.4787 1.5394 1.5595 1.1067 1.4217 1.4176 1.5225 1.5377 1.1069 1.108 1.4188 1.1118 1.1046 1.4098 1.0955 1.4098 1.0974 1.4149 1.0956 1.0958 1.5348 1.1033 1.1033 1.1195 1.1052 1.1043 1.1047 1.1197 1.1201 1.1042 1.1033 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 5 5 9 16 16 17 3 3 3 6 6 10 5 5 8 8 8 8 9 9 20 6 6 7 3 3 3 7 7 22 1 1 2 6 6 13 8 8 14 11 11 14 12 12 13 1 1 1 16 16 29 4 4 4 15 15 31 4 4 4 33 33 34 4 4 4 36 36 37 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 9 24 24 17 18 18 6 10 19 10 19 19 8 11 11 9 20 21 20 21 21 7 12 12 7 22 23 22 23 23 2 5 5 13 25 25 14 26 26 14 27 27 13 28 28 16 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.6223 115.2652 112.2479 112.8621 112.4207 113.2686 111.8296 111.7404 112.68 109.0079 109.5577 107.9169 105.6497 120.8671 119.3921 119.7399 111.6444 110.0879 108.8461 110.2215 108.6038 107.316 121.2058 118.7423 120.0339 108.2898 112.4097 107.8857 110.2638 110.0452 107.9117 123.5877 110.3615 126.0001 120.9047 119.0559 120.0379 121.4305 118.7726 119.7967 119.65 120.0254 120.3246 119.5309 120.1627 120.3064 106.5691 107.9694 108.4324 110.7668 113.5515 109.3484 111.0385 112.7244 108.3311 109.2136 108.2428 107.1154 109.7796 109.4751 113.5065 107.9551 108.127 107.834 112.9404 109.3811 110.6081 108.1049 108.0429 107.5914 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 15 10 10 10 9 9 9 24 24 24 5 5 5 24 24 24 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 3 3 10 10 19 19 3 3 6 6 19 19 5 5 11 11 5 5 8 8 9 9 20 20 21 21 8 8 8 20 20 20 21 21 21 6 6 7 7 6 6 25 25 8 8 26 26 11 11 27 27 1 1 1 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 10 10 15 15 15 5 5 5 5 5 5 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 5 16 29 30 6 10 19 6 10 19 7 22 23 7 22 23 15 31 32 15 31 32 33 34 35 33 34 35 36 37 38 36 37 38 8 11 8 11 8 11 1 2 1 2 1 2 7 12 7 12 13 25 13 25 6 12 6 12 6 12 3 22 23 3 22 23 3 22 23 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 4 31 32 4 31 32 4 31 -4.1614 178.2921 147.2004 -93.7614 24.6129 -45.2238 78.6411 -164.4109 -176.3125 -52.4476 64.5004 65.6225 -56.4414 -175.2998 -163.5829 74.3532 -44.5052 -157.9044 79.183 -39.1687 74.1224 -48.7901 -167.1418 56.7815 175.1182 -64.3475 -174.4902 -56.1535 64.3808 63.061 -176.5007 -58.1693 -65.2183 55.22 173.5513 12.196 -167.4466 -113.4086 66.9488 132.0266 -47.6159 154.1007 -23.373 -80.8359 101.6905 35.1764 -142.2973 -1.5506 179.9903 178.0907 -0.3684 179.6874 -0.7509 0.0407 179.6025 20.9855 -160.5751 143.7427 -37.8179 -98.8897 79.5497 -50.0063 73.3626 -167.7109 -172.6871 -49.3182 69.6083 70.0115 -166.6197 -47.6931 0.3949 -179.7303 -178.0827 1.7921 0.2718 -179.7244 -179.2856 0.7181 -0.0867 179.9722 -179.9603 0.0987 -0.2484 179.6926 179.7478 -0.3112 175.3222 -59.7635 56.5333 58.1246 -176.9612 -60.6643 -65.3671 59.5471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-89.3669 -101.0056 -114.7951 -3.7648 -4.6197 -5.3674 12.3556 0.7169 -13.0725 -3.7648 -4.6197 -5.3674 -2.3716 9.2217 -2.5229 -38.0890 -13.6249 16.0143 0.2884 4.6497 -0.5577 -3.6946 -7006.1751 -1063.6409 -458.3798 -79.4370 -102.9308 -54.3234 0.5723 14.1876 -1.5708 -1467.8856 -1374.8943 -279.3055 -32.2978 -25.4810 8.4803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:17,18,14,13,12,11,7,9,16,15,8,6,5,10,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:38OO1NNCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s6s7;s3s7;s1s2s5;s6;s8;s11;s12s13;s1;s4s15;s4;s4;s5;s7;s7;s9;s9;s3;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336075 0.000000 3.681597 2.919233 0.000000 3.758156 5.129031 7.267291 0.000000 2.429771 2.508624 1.465781 6.159974 0.000000 3.126731 3.409337 2.487914 6.803789 1.539372 0.000000 5.165635 4.248790 2.448162 8.844114 3.000545 2.565570 0.000000 4.426112 4.135537 2.828511 8.079777 2.576111 1.421658 1.522531 0.000000 4.553114 3.200922 1.482616 8.094653 2.490328 2.874696 1.537676 2.531718 0.000000 1.398061 1.251633 2.518591 4.893820 1.559488 2.531584 4.018746 3.586363 3.224529 0.000000 3.119905 4.164358 3.792083 6.415365 2.553700 1.417632 3.860691 2.455670 4.281514 3.140965 0.000000 5.392926 5.306097 4.242404 8.865173 3.867067 2.444159 2.548214 1.418782 3.834266 4.753756 2.807188 0.000000 4.400000 5.335669 4.938089 7.395255 3.860164 2.459729 4.369061 2.847070 5.159209 4.437523 1.409816 2.440416 0.000000 5.395558 5.823691 5.120433 8.575907 4.377040 2.837907 3.854429 2.467063 4.979420 5.109731 2.441937 1.409766 1.414882 0.000000 1.494973 2.799152 4.953122 2.485891 3.834121 4.460999 6.375979 5.667848 5.664976 2.475399 4.321353 6.539338 5.429370 6.450740 0.000000 2.428818 4.146537 5.937647 1.480682 4.788729 5.490906 7.588651 6.820239 6.874925 3.663691 5.157939 7.673052 6.257187 7.443983 1.534789 0.000000 4.846434 6.492369 8.388749 1.477706 7.216834 7.800583 10.002530 9.138406 9.326707 6.107469 7.237767 9.851723 8.135839 9.417901 3.778822 2.458672 0.000000 4.443605 5.227038 7.578994 1.478653 6.688414 7.531672 9.286331 8.732184 8.336574 5.299192 7.379570 9.641978 8.448335 9.527360 3.110445 2.471569 2.448472 0.000000 2.463061 3.255099 2.104715 6.002544 1.106650 2.154644 3.853454 3.335609 3.412002 2.141907 2.741256 4.509512 4.097615 4.823273 3.932863 4.546934 6.890555 6.622616 0.000000 5.931283 4.775090 3.413527 9.497963 3.958931 3.400579 1.106940 2.168207 2.183217 4.752648 4.577564 2.720098 4.863707 4.102155 7.012632 8.326877 10.712410 9.894137 4.888520 0.000000 5.845176 5.104357 2.761604 9.584578 3.498719 3.133832 1.107971 2.153031 2.163119 4.757951 4.365901 2.975219 4.822822 4.257624 7.159035 8.257684 10.676367 10.052391 4.121854 1.784097 0.000000 4.329819 2.572592 2.165889 7.643063 2.778249 3.143149 2.187412 2.901241 1.111805 2.956824 4.433828 4.096907 5.295253 5.156719 5.211468 6.554413 8.961073 7.799068 3.829070 2.463538 3.082631 0.000000 5.469811 3.946718 2.103378 8.909152 3.410244 3.923654 2.179204 3.476926 1.104590 4.120158 5.339929 4.695438 6.198849 5.930869 6.537932 7.705944 10.155668 9.027047 4.197936 2.586411 2.421641 1.792102 0.000000 3.831940 2.910964 1.026462 7.132701 2.083612 3.396631 3.356148 3.845461 2.105777 2.708735 4.605376 5.262394 5.839924 6.114239 4.966931 5.844872 8.262014 7.278038 2.459069 4.235751 3.605429 2.596322 2.347921 0.000000 2.530073 4.159083 4.146100 5.543790 2.732280 2.172171 4.735290 3.442901 4.894403 3.017112 1.095511 3.902646 2.175767 3.436455 3.669902 4.268063 6.257405 6.601559 2.600474 5.519839 5.224746 4.996687 5.935972 4.783977 0.000000 6.396230 6.052203 4.864638 9.873500 4.744763 3.434749 2.732600 2.171682 4.187186 5.642028 3.904615 1.097435 3.435557 2.174721 7.512670 8.703689 10.898943 10.595718 5.441758 2.522075 3.020612 4.461862 4.874494 5.871232 5.000059 0.000000 4.852443 6.093973 5.913665 7.407298 4.728993 3.450017 5.464619 3.942693 6.220834 5.157939 2.175746 3.436622 1.095648 2.183515 5.721534 6.369694 7.985401 8.587659 4.820306 5.940341 5.893955 6.317052 7.270670 6.768137 2.506472 4.345295 0.000000 6.396192 6.842511 6.184346 9.404012 5.472884 3.933732 4.724889 3.456663 5.953995 6.166732 3.437791 2.177336 2.183484 1.095845 7.371059 8.338281 10.190117 10.405313 5.897517 4.808158 5.060448 6.108437 6.860991 7.187303 4.346271 2.505728 2.521069 0.000000 2.114195 3.253089 5.495143 2.740036 4.299012 4.573060 6.538675 5.686566 6.015291 2.995712 4.233932 6.356346 5.117428 6.124144 1.103267 2.184842 3.963815 3.527820 4.528734 7.060851 7.400655 5.469774 6.964860 5.667117 3.653950 7.311395 5.302268 6.946089 0.000000 2.120217 2.370699 4.922577 2.837908 4.067805 4.882797 6.426956 5.955150 5.510594 2.546109 5.018423 6.935414 6.161380 7.035867 1.103321 2.219491 4.272929 2.907477 4.320561 6.993259 7.252794 4.930866 6.271520 4.783218 4.517830 7.829975 6.572819 7.983508 1.800305 0.000000 2.659299 4.223960 5.711484 2.174028 4.719155 5.673027 7.639255 7.016627 6.794922 3.727715 5.517711 8.006298 6.743094 7.901410 2.177100 1.119507 2.921829 2.701786 4.328476 8.456811 8.210522 6.581953 7.520381 5.458836 4.638531 9.028532 6.946885 8.858452 3.102253 2.559560 0.000000 2.611298 4.722743 6.155022 2.107926 4.864902 5.351484 7.669450 6.728846 7.147922 3.995059 4.765830 7.450533 5.758014 7.048568 2.153872 1.105236 2.542759 3.397720 4.489893 8.446729 8.278811 6.932086 8.045688 6.195426 3.761189 8.520829 5.722172 7.885353 2.503354 3.103634 1.789726 0.000000 4.835960 6.732198 8.441173 2.123095 7.159776 7.559061 9.904796 8.905124 9.387938 6.187565 6.817806 9.494668 7.590194 8.922474 3.949782 2.689360 1.104302 3.401385 6.787948 10.624243 10.552261 9.078576 10.283993 8.434181 5.802513 10.559196 7.314952 9.627238 3.968795 4.674244 3.307296 2.306321 0.000000 5.770317 7.243621 9.331450 2.119548 8.176740 8.729225 10.889193 10.030405 10.195984 6.981025 8.155646 10.706052 8.989659 10.249126 4.562306 3.407448 1.104705 2.667662 7.917871 11.543724 11.612563 9.751529 11.020711 9.192747 7.206182 11.734191 8.799882 10.980670 4.608170 4.928819 3.905786 3.573284 1.786615 0.000000 5.182461 6.852573 8.521478 2.181108 7.425306 8.153239 10.326866 9.530327 9.580796 6.418412 7.660740 10.330712 8.650182 9.951464 4.291737 2.811808 1.119705 2.800167 6.968888 11.110317 10.919009 9.304999 10.345475 8.299635 6.644382 11.391500 8.537456 10.770270 4.705597 4.726071 2.843754 2.904969 1.800730 1.797711 0.000000 4.752204 5.522075 7.624707 2.175315 6.842169 7.853230 9.546676 9.085240 8.502264 5.556583 7.791428 10.094530 8.957630 10.049497 3.640300 2.809569 2.798966 1.120053 6.658848 10.226336 10.229942 8.057906 9.107000 7.199183 6.984356 11.056430 9.142501 10.978749 4.295496 3.386440 2.576244 3.730907 3.819398 3.121375 2.688862 0.000000 5.445917 6.163059 8.627768 2.118803 7.726475 8.499219 10.253491 9.674715 9.321271 6.303865 8.284389 10.523891 9.274274 10.354887 4.041017 3.415948 2.659043 1.104203 7.691629 10.810075 11.057314 8.722688 10.014840 8.338521 7.505330 11.465808 9.345806 11.184458 4.253205 3.835102 3.743074 4.212756 3.650278 2.398945 3.103456 1.800681 0.000000 4.136007 4.459021 7.015895 2.133534 6.232741 7.093341 8.636357 8.190908 7.630701 4.750514 7.095709 9.134215 8.177291 9.139401 2.786533 2.728883 3.406241 1.103257 6.333429 9.170016 9.455145 7.002704 8.287651 6.708986 6.447887 10.030456 8.428848 10.034450 3.195660 2.238398 2.987094 3.771080 4.234379 3.654548 3.829055 1.799212 1.781235 0.000000 0.7874175 0.1882961 0.1604867 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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9566 LenP2D= 30549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.997024482444 -804.000171441219 -0.003146958776 -804.213503661979 -0.213332220759 -803.568931872253 0.644571789726 -804.281309527750 -0.712377655497 -804.340708804851 -0.059399277101 -804.342548743674 -0.001839938823 -804.342607596922 -0.000058853248 -804.342621896579 -0.000014299657 -804.342592186398 0.000029710181 -804.342592291551 -0.000000105152 -804.342592535051 -0.000000243501 -804.342592711013 -0.000000175962 -804.342592746220 -0.000000035207 -804.342592747675 -0.000000001456 -804.342592747739 -0.000000000063 -804.342592747748 -0.000000000009 -804.342592748 17 8.015340869674e+02 -4.502934855676e+03 1.583007430860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.63907274e-01 -5.87132161e-01 -2.80278548e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 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 0.003503228 -0.002649065 -0.024884654 0.007162940 0.003649599 0.047072653 -0.012317314 -0.006591624 -0.004444187 0.005708511 0.005053468 0.005849160 -0.003700792 0.007841618 -0.021112580 -0.000614984 -0.006555398 0.001745338 0.003836918 0.000091608 0.001336964 0.001066224 -0.007102498 -0.001451904 -0.003958439 -0.010086962 0.002441845 -0.021240976 0.008794748 -0.023043553 0.006031415 0.000849923 -0.002922640 -0.003942982 -0.000476207 0.001887664 0.003352286 0.012221325 -0.002374322 -0.012455671 0.001584250 0.004125375 0.017562516 0.001680770 0.012030909 -0.011740170 0.007429332 -0.004180720 0.002301574 0.010681979 0.000338939 0.007087558 0.006345784 0.013234389 0.003902623 0.001677586 -0.004540375 -0.003813167 -0.002858535 0.004470755 -0.002158265 -0.004773867 -0.004780011 0.000383893 0.002838018 0.013119004 0.001100505 -0.006280630 -0.002644625 0.007934722 -0.003149062 -0.006951887 0.005970269 0.002876569 -0.002683331 -0.003918140 -0.005138143 0.002506710 -0.000388200 0.006603673 -0.000550687 -0.005860435 0.003116723 0.001991140 0.001307398 0.003855444 0.005098053 0.002731096 -0.001322430 0.007372553 0.000111942 -0.014442556 -0.005458476 0.000905699 0.005420534 -0.002912085 -0.002478179 0.003452687 -0.004698682 0.003822304 0.000350287 0.004309772 0.004157307 -0.012147011 -0.007529333 -0.001182818 -0.014279760 -0.003781833 0.005720740 0.001697452 -0.000396282 -0.005891139 -0.000259626 0.002410944 0.047072653 0.008455491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.359650339444 -804.362022984869 -0.002372645425 -804.362015745560 0.000007239309 -804.362038024013 -0.000022278452 -804.361915923910 0.000122100103 -804.361905446799 0.000010477111 -804.361917033944 -0.000011587145 -804.361917334239 -0.000000300294 -804.361917391472 -0.000000057233 -804.361917397844 -0.000000006372 -804.361917397887 -0.000000000043 -804.361917397898 -0.000000000011 -804.361917398 12 8.003550756230e+02 -4.472504074828e+03 1.568708263508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.806788 -18.762487 -13.996940 -13.984772 -10.025138 -9.950896 -9.949530 -9.927669 -9.914970 -9.914445 -9.914378 -9.914352 -9.910770 -9.900918 -9.899833 -9.898270 -9.898241 -9.893557 -1.006431 -0.931438 -0.841694 -0.836618 -0.771497 -0.714644 -0.697866 -0.685660 -0.656610 -0.640764 -0.618457 -0.588120 -0.562644 -0.543329 -0.526546 -0.513516 -0.490602 -0.464412 -0.451855 -0.441094 -0.437383 -0.419197 -0.415882 -0.413399 -0.402067 -0.397885 -0.393753 -0.386448 -0.375580 -0.362869 -0.355651 -0.350252 -0.341813 -0.336571 -0.331421 -0.328082 -0.326346 -0.323427 -0.320083 -0.301633 -0.296141 -0.284534 -0.279538 -0.256778 -0.239285 -0.216126 -0.209393 -0.172187 -0.167074 -0.051928 -0.033144 -0.024778 0.037816 0.067282 0.080664 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1.133247 1.158413 1.160775 1.165593 1.201438 1.212134 1.228436 1.260028 1.266901 1.324378 1.349554 1.380300 1.463830 1.469331 1.494544 1.507737 1.655990 1.747948 22.307696 22.462711 22.487614 22.541837 22.549663 22.582611 22.587851 22.588597 22.626541 22.646625 22.683823 22.702034 22.714150 22.799870 31.510233 31.515751 41.499375 41.548186 29.115749 29.117046 22.050476 22.048774 15.956422 15.958107 15.957074 15.957974 15.957897 15.954292 15.958578 15.957759 15.954867 15.955799 15.955806 15.953578 15.955413 15.956177 2.488004 2.804452 1.758134 1.719772 1.536050 1.517493 1.579252 1.618961 1.599890 1.418216 1.636611 1.609798 1.494428 1.449422 1.472371 1.626027 1.561578 1.229704 1.215054 1.346110 1.169211 1.234503 1.467158 1.241814 1.438633 1.196852 1.423671 1.697723 1.313166 1.402085 1.315588 1.114714 1.235839 1.339884 1.247983 1.250795 1.463356 1.356860 1.472347 1.157289 1.654108 1.563263 1.505732 2.274538 2.170375 1.282963 1.325839 1.779820 1.678309 2.082492 1.428916 1.641110 2.041750 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2.703177 2.627150 2.652883 2.744690 2.650531 2.754301 2.618630 2.644537 2.848210 2.919190 2.661101 2.828327 3.239601 3.334558 3.366404 3.419401 3.191840 3.275757 4.935209 5.311811 57.410610 57.398756 57.398639 57.411620 57.393723 57.405052 57.399083 57.402097 57.386093 57.399653 57.398328 57.388620 57.394755 57.385254 80.072609 80.072458 105.850527 105.840697 8.003550756230D+02 PT9366.100S Sun May 7 20:57:30 2017 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 O O N N 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 -0.236830 -0.199979 -0.269938 -0.048783 -0.411325 0.330802 -0.511568 0.246719 -0.492388 0.206800 -0.392302 -0.383474 -0.252267 -0.249212 -0.296465 -0.383522 -0.630314 -0.655690 0.276165 0.214627 0.240655 0.233682 0.223090 0.273829 0.238113 0.239029 0.230059 0.230147 0.243505 0.235807 0.187086 0.239345 0.231208 0.232116 0.193389 0.195688 0.226994 0.245200 0.00000 -9.95090 -9.94953 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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0.09920 0.06965 0.18053 1.17437 0.81384 0.75138 0.42720 0.88145 0.90178 0.80476 -0.11457 -0.08378 0.17326 1.17424 0.81415 0.72407 0.64297 0.89211 0.86574 0.92619 0.15085 0.10598 0.20353 1.17440 0.81388 0.75439 0.42614 0.89132 0.90900 0.77772 -0.12230 -0.06079 0.16074 1.17431 0.81423 0.72916 0.64858 0.85109 0.92493 0.85671 0.10381 0.18973 0.15982 1.17473 0.81380 0.80956 0.28121 0.83143 0.74612 0.83218 0.07764 0.12386 0.07837 1.17437 0.81403 0.75224 0.54976 0.92440 0.91150 0.78278 0.19665 0.01558 0.24795 1.17438 0.81403 0.75134 0.55081 0.90904 0.91598 0.79026 0.19653 0.03093 0.24820 1.17440 0.81415 0.75332 0.52917 0.89361 0.93269 0.78204 0.01101 0.13874 0.21940 1.17441 0.81415 0.75468 0.53251 0.90190 0.92638 0.77669 0.07315 0.08181 0.21070 1.17443 0.81409 0.74927 0.62264 0.73735 0.97574 0.86609 0.05224 0.18548 0.10278 1.17434 0.81420 0.73419 0.61919 0.81711 0.94024 0.87445 0.04207 0.21175 0.12504 1.17431 0.81435 0.73484 0.68363 0.88917 0.89085 0.89150 0.18121 0.17077 0.18237 1.17430 0.81435 0.73409 0.69037 0.91081 0.85291 0.91137 0.19368 0.14392 0.18774 0.51108 0.21362 0.51206 0.27883 0.50977 0.25519 0.51121 0.25233 0.51700 0.27300 0.50537 0.22238 0.51429 0.22826 0.51635 0.25169 0.51632 0.25814 0.51635 0.25778 0.51225 0.25026 0.51126 0.24702 0.50981 0.29727 0.51453 0.26208 0.51373 0.25776 0.51299 0.26304 0.50915 0.30065 0.50813 0.30180 0.51295 0.26183 0.51509 0.25733 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 O O N N 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 -0.274415 -0.237118 -0.315683 -0.089881 -0.362791 0.270307 -0.499828 0.275493 -0.452391 0.231107 -0.369258 -0.381508 -0.248529 -0.246389 -0.280107 -0.352586 -0.612994 -0.613535 0.275308 0.209111 0.235036 0.236465 0.210003 0.272256 0.257456 0.231956 0.225548 0.225874 0.237490 0.241725 0.192921 0.223392 0.228505 0.223975 0.190204 0.190071 0.225220 0.227587 0.00000 6.81190297e-01 1.00391416e-01 -3.51698046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7314 0.2552 -0.8939 1.9652 -89.6759 -102.3103 -113.6633 0.7390 -7.1092 -0.3577 12.2073 -0.4271 -11.7802 0.7390 -7.1092 -0.3577 -15.8774 51.3932 -1.3698 -36.8684 19.6383 17.5004 -12.2792 20.9762 -11.1778 0.6775 -6432.1964 -1514.2077 -416.5455 -277.0015 -152.3398 -316.7723 90.9555 -101.5900 100.9032 -1408.1536 -1285.5911 -371.5659 -5.8855 -71.6238 -104.5422 0 -804.3619174 7.335E-9 7.945E-5 9.075827,-0.3175464,-8.7582806,0.5494393,-5.2854996,-0.2659379 C01 [X(C14H20N2O2)] 0.6811903 0.1003914 -0.351698 @ 0.000163772 0.000165200 0.000088843 -0.000054699 0.000164824 -0.000155394 0.000000355 -0.000163713 -0.000074073 0.000022836 -0.000010324 -0.000120556 -0.000038708 0.000397097 0.000171815 0.000087729 -0.000145870 -0.000099890 -0.000071528 0.000025847 0.000044897 -0.000002784 -0.000046973 0.000004215 0.000010619 -0.000069688 0.000039871 -0.000039515 -0.000446744 0.000072379 0.000033684 -0.000045433 -0.000004683 -0.000043013 -0.000033420 0.000032114 -0.000025956 0.000034580 0.000022864 0.000008898 0.000047116 -0.000010526 -0.000074639 -0.000060522 -0.000058840 0.000000042 0.000003167 0.000075845 -0.000090497 -0.000074280 0.000025201 -0.000078258 0.000052507 -0.000105518 -0.000016291 0.000035192 -0.000041857 -0.000003308 0.000001410 -0.000024789 0.000025527 -0.000001983 -0.000014378 -0.000005753 -0.000001797 -0.000039156 0.000013022 0.000021209 0.000032861 -0.000031488 0.000028761 0.000015339 0.000011833 0.000018172 -0.000004591 0.000000897 0.000007228 0.000004027 0.000002158 0.000004026 0.000008189 -0.000001801 0.000003783 0.000006137 0.000082283 0.000044960 -0.000030060 0.000006447 0.000010520 0.000021688 0.000015185 0.000037246 0.000027835 -0.000010226 0.000005991 -0.000023481 0.000028909 0.000027964 -0.000024977 -0.000005854 0.000011478 0.000013270 -0.000043245 -0.000019845 0.000057971 0.000042666 -0.000010555 0.000043293 0.000030876 -0.000017848 0.000017288 0.000049824 0.000000719 0.000006826 228.16199999999986 AuxInfo=1/0/N:17,18,14,13,12,11,7,9,16,15,8,6,5,10,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:38OO1NNCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s6s7;s3s7;s1s2s5;s6;s8;s11;s12s13;s1;s4s15;s4;s4;s5;s7;s7;s9;s9;s3;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000039653 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:17,18,14,13,12,11,7,9,16,15,8,6,5,10,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:38OO1NNCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s6s7;s3s7;s1s2s5;s6;s8;s11;s12s13;s1;s4s15;s4;s4;s5;s7;s7;s9;s9;s3;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7845.inp" -scrdir="/scratch/" chk=000039653-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 000039653 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 16 16 14 14 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 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 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 (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| 0.000446 0.000093 0.100300 0.027962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.790902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.0787786885 220 512 220 67 67 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 38 38 38 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 0 228.16199999999986 AuxInfo=1/0/N:17,18,14,13,12,11,7,9,16,15,8,6,5,10,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:38OO1NNCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s6s7;s3s7;s1s2s5;s6;s8;s11;s12s13;s1;s4s15;s4;s4;s5;s7;s7;s9;s9;s3;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336075 0.000000 3.681597 2.919233 0.000000 3.758155 5.129030 7.267291 0.000000 2.429771 2.508625 1.465781 6.159974 0.000000 3.126731 3.409337 2.487913 6.803789 1.539372 0.000000 5.165635 4.248790 2.448162 8.844113 3.000545 2.565569 0.000000 4.426112 4.135537 2.828511 8.079777 2.576111 1.421658 1.522530 0.000000 4.553114 3.200923 1.482617 8.094653 2.490328 2.874695 1.537675 2.531717 0.000000 1.398061 1.251633 2.518591 4.893820 1.559488 2.531584 4.018745 3.586362 3.224529 0.000000 3.119905 4.164359 3.792083 6.415365 2.553700 1.417633 3.860691 2.455671 4.281514 3.140965 0.000000 5.392926 5.306097 4.242405 8.865172 3.867068 2.444159 2.548215 1.418783 3.834266 4.753756 2.807188 0.000000 4.400000 5.335669 4.938088 7.395254 3.860164 2.459729 4.369061 2.847070 5.159209 4.437523 1.409815 2.440416 0.000000 5.395558 5.823692 5.120433 8.575906 4.377040 2.837908 3.854430 2.467064 4.979421 5.109731 2.441937 1.409766 1.414882 0.000000 1.494973 2.799152 4.953123 2.485890 3.834121 4.461000 6.375979 5.667849 5.664976 2.475400 4.321354 6.539339 5.429371 6.450741 0.000000 2.428817 4.146537 5.937647 1.480682 4.788728 5.490906 7.588650 6.820239 6.874925 3.663691 5.157939 7.673051 6.257187 7.443983 1.534789 0.000000 4.846434 6.492369 8.388749 1.477706 7.216834 7.800583 10.002530 9.138406 9.326707 6.107469 7.237767 9.851722 8.135839 9.417900 3.778822 2.458672 0.000000 4.443605 5.227038 7.578994 1.478654 6.688414 7.531672 9.286331 8.732184 8.336574 5.299192 7.379570 9.641978 8.448335 9.527361 3.110445 2.471570 2.448473 0.000000 2.463061 3.255099 2.104714 6.002544 1.106650 2.154644 3.853453 3.335609 3.412002 2.141907 2.741256 4.509512 4.097615 4.823274 3.932864 4.546933 6.890555 6.622616 0.000000 5.931283 4.775090 3.413528 9.497963 3.958931 3.400579 1.106941 2.168207 2.183217 4.752648 4.577564 2.720098 4.863707 4.102155 7.012632 8.326877 10.712410 9.894137 4.888520 0.000000 5.845176 5.104357 2.761604 9.584578 3.498719 3.133832 1.107971 2.153031 2.163119 4.757951 4.365901 2.975219 4.822822 4.257625 7.159036 8.257684 10.676367 10.052391 4.121854 1.784098 0.000000 4.329819 2.572592 2.165889 7.643063 2.778249 3.143149 2.187412 2.901240 1.111805 2.956824 4.433829 4.096907 5.295253 5.156719 5.211468 6.554413 8.961073 7.799068 3.829069 2.463538 3.082631 0.000000 5.469811 3.946717 2.103378 8.909151 3.410244 3.923654 2.179204 3.476926 1.104590 4.120157 5.339929 4.695439 6.198849 5.930869 6.537932 7.705943 10.155667 9.027047 4.197936 2.586411 2.421642 1.792101 0.000000 3.831940 2.910964 1.026462 7.132701 2.083612 3.396631 3.356148 3.845461 2.105777 2.708735 4.605377 5.262394 5.839924 6.114239 4.966932 5.844872 8.262014 7.278038 2.459069 4.235752 3.605430 2.596322 2.347922 0.000000 2.530073 4.159084 4.146100 5.543790 2.732281 2.172172 4.735290 3.442902 4.894403 3.017113 1.095511 3.902647 2.175767 3.436455 3.669903 4.268062 6.257405 6.601560 2.600474 5.519840 5.224747 4.996688 5.935972 4.783978 0.000000 6.396229 6.052203 4.864638 9.873500 4.744763 3.434749 2.732600 2.171682 4.187186 5.642027 3.904615 1.097435 3.435557 2.174721 7.512671 8.703688 10.898942 10.595718 5.441758 2.522074 3.020612 4.461861 4.874494 5.871232 5.000059 0.000000 4.852443 6.093973 5.913665 7.407298 4.728993 3.450017 5.464619 3.942693 6.220833 5.157938 2.175746 3.436621 1.095648 2.183514 5.721534 6.369694 7.985401 8.587660 4.820306 5.940341 5.893955 6.317052 7.270669 6.768137 2.506471 4.345294 0.000000 6.396192 6.842511 6.184346 9.404012 5.472884 3.933732 4.724890 3.456664 5.953995 6.166732 3.437791 2.177336 2.183484 1.095845 7.371060 8.338281 10.190116 10.405314 5.897517 4.808157 5.060448 6.108437 6.860991 7.187303 4.346272 2.505728 2.521068 0.000000 2.114195 3.253090 5.495143 2.740035 4.299012 4.573061 6.538675 5.686566 6.015291 2.995713 4.233933 6.356346 5.117428 6.124144 1.103267 2.184842 3.963814 3.527820 4.528734 7.060851 7.400655 5.469774 6.964859 5.667117 3.653950 7.311395 5.302268 6.946089 0.000000 2.120216 2.370699 4.922577 2.837907 4.067805 4.882798 6.426956 5.955150 5.510594 2.546109 5.018423 6.935414 6.161380 7.035867 1.103321 2.219491 4.272928 2.907476 4.320561 6.993260 7.252795 4.930867 6.271519 4.783218 4.517830 7.829975 6.572819 7.983508 1.800305 0.000000 2.659300 4.223960 5.711484 2.174029 4.719155 5.673028 7.639255 7.016627 6.794922 3.727715 5.517712 8.006298 6.743094 7.901410 2.177101 1.119507 2.921829 2.701787 4.328477 8.456811 8.210522 6.581954 7.520381 5.458836 4.638531 9.028532 6.946886 8.858453 3.102254 2.559560 0.000000 2.611298 4.722743 6.155022 2.107926 4.864902 5.351484 7.669450 6.728846 7.147922 3.995059 4.765829 7.450532 5.758014 7.048567 2.153872 1.105235 2.542759 3.397721 4.489893 8.446729 8.278811 6.932086 8.045688 6.195426 3.761188 8.520828 5.722171 7.885353 2.503354 3.103633 1.789727 0.000000 4.835961 6.732199 8.441173 2.123095 7.159776 7.559061 9.904796 8.905125 9.387939 6.187565 6.817807 9.494668 7.590194 8.922475 3.949782 2.689360 1.104301 3.401386 6.787949 10.624243 10.552262 9.078577 10.283993 8.434182 5.802513 10.559197 7.314953 9.627238 3.968796 4.674244 3.307296 2.306321 0.000000 5.770318 7.243622 9.331450 2.119548 8.176740 8.729226 10.889193 10.030405 10.195984 6.981026 8.155646 10.706052 8.989659 10.249126 4.562306 3.407449 1.104706 2.667663 7.917871 11.543724 11.612564 9.751530 11.020711 9.192747 7.206182 11.734192 8.799882 10.980670 4.608171 4.928819 3.905787 3.573285 1.786615 0.000000 5.182461 6.852572 8.521478 2.181108 7.425305 8.153239 10.326865 9.530327 9.580796 6.418412 7.660740 10.330711 8.650181 9.951463 4.291736 2.811808 1.119704 2.800167 6.968887 11.110316 10.919009 9.304999 10.345474 8.299635 6.644382 11.391500 8.537456 10.770270 4.705596 4.726070 2.843754 2.904968 1.800729 1.797711 0.000000 4.752205 5.522075 7.624707 2.175316 6.842169 7.853230 9.546676 9.085240 8.502264 5.556584 7.791429 10.094531 8.957630 10.049498 3.640299 2.809569 2.798967 1.120052 6.658849 10.226336 10.229942 8.057907 9.107000 7.199183 6.984357 11.056430 9.142502 10.978749 4.295497 3.386440 2.576244 3.730908 3.819399 3.121375 2.688863 0.000000 5.445917 6.163059 8.627768 2.118803 7.726475 8.499219 10.253490 9.674714 9.321270 6.303865 8.284389 10.523890 9.274273 10.354887 4.041016 3.415948 2.659043 1.104202 7.691629 10.810074 11.057314 8.722688 10.014840 8.338520 7.505329 11.465808 9.345806 11.184458 4.253204 3.835101 3.743074 4.212756 3.650278 2.398945 3.103456 1.800681 0.000000 4.136006 4.459021 7.015894 2.133534 6.232740 7.093341 8.636356 8.190908 7.630700 4.750514 7.095709 9.134214 8.177291 9.139401 2.786532 2.728883 3.406242 1.103257 6.333429 9.170016 9.455145 7.002704 8.287650 6.708986 6.447886 10.030456 8.428848 10.034450 3.195659 2.238397 2.987094 3.771080 4.234379 3.654549 3.829055 1.799212 1.781235 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:17,18,14,13,12,11,7,9,16,15,8,6,5,10,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:38OO1NNCC3CC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;;s6s7;s3s7;s1s2s5;s6;s8;s11;s12s13;s1;s4s15;s4;s4;s5;s7;s7;s9;s9;s3;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7874173 0.1882961 0.1604867 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= 11026 NPrTT= 55716 LenC2= 9566 LenP2D= 30549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.032588651052 -803.998046426910 0.034542224142 -804.209578216688 -0.211531789778 -804.222657235893 -0.013079019206 -804.337089755484 -0.114432519591 -804.361082632586 -0.023992877103 -804.361799311735 -0.000716679149 -804.361879807115 -0.000080495379 -804.361886803912 -0.000006996797 -804.361925441230 -0.000038637319 -804.361925643104 -0.000000201873 -804.361925774324 -0.000000131220 -804.361925887980 -0.000000113656 -804.361925899746 -0.000000011766 -804.361925900368 -0.000000000622 -804.361925900482 -0.000000000115 -804.361925900496 -0.000000000014 -804.361925900 17 8.003549183203e+02 -4.472503593877e+03 1.568707970968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908196. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.79D+02 7.82D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.98D+01 2.64D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.66D-01 4.82D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.96D-05 8.75D-04. 64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.26D-08 1.15D-05. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.38D-12 8.90D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.86D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.870 -4.833 181.053 -13.557 -0.690 115.563 314.229 -16.405 329.687 -37.009 5.374 210.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2597.200S Sun May 7 21:08:43 2017 -18.80679 -18.76252 -13.99694 -13.98479 -10.02516 -9.95090 -9.94954 -9.92767 -9.91497 -9.91444 -9.91438 -9.91435 -9.91077 -9.90092 -9.89983 -9.89827 -9.89824 -9.89356 -1.00644 -0.93145 -0.84169 -0.83662 -0.77150 -0.71465 -0.69786 -0.68566 -0.65661 -0.64076 -0.61846 -0.58812 -0.56264 -0.54333 -0.52654 -0.51352 -0.49060 -0.46442 -0.45186 -0.44110 -0.43738 -0.41920 -0.41588 -0.41340 -0.40207 -0.39788 -0.39375 -0.38645 -0.37558 -0.36287 -0.35565 -0.35025 -0.34181 -0.33658 -0.33142 -0.32808 -0.32635 -0.32343 -0.32008 -0.30164 -0.29614 -0.28453 -0.27954 -0.25678 -0.23930 -0.21613 -0.20939 -0.17219 -0.16707 -0.05194 -0.03313 -0.02478 0.03781 0.06727 0.08066 0.09282 0.09646 0.09906 0.10228 0.11229 0.11596 0.11864 0.12779 0.13307 0.13741 0.14178 0.14494 0.14745 0.15244 0.15716 0.15969 0.16793 0.17590 0.17769 0.18364 0.18720 0.18958 0.19372 0.19825 0.20773 0.21210 0.21583 0.21960 0.22772 0.24138 0.24353 0.24404 0.25001 0.25646 0.26542 0.27726 0.27921 0.28924 0.29874 0.30297 0.31332 0.32168 0.32724 0.33436 0.34079 0.34445 0.34853 0.35895 0.36203 0.37037 0.37411 0.37701 0.37953 0.39258 0.39847 0.40025 0.41762 0.41915 0.42217 0.42977 0.44010 0.44635 0.46004 0.46940 0.47018 0.48318 0.49218 0.51300 0.51619 0.52388 0.54249 0.56653 0.56987 0.58534 0.60920 0.62579 0.63832 0.64413 0.67518 0.70923 0.71587 0.72354 0.74723 0.75603 0.77889 0.79564 0.82378 0.83960 0.84556 0.86247 0.88313 0.89512 0.90511 0.91891 0.92951 0.93209 0.94966 0.95306 0.97117 0.99640 1.00502 1.01059 1.01922 1.01983 1.03516 1.05269 1.06775 1.10048 1.11724 1.12314 1.12490 1.13323 1.15842 1.16077 1.16560 1.20144 1.21212 1.22843 1.26002 1.26689 1.32442 1.34954 1.38030 1.46384 1.46934 1.49454 1.50776 1.65596 1.74796 22.30769 22.46270 22.48761 22.54184 22.54966 22.58261 22.58785 22.58860 22.62654 22.64663 22.68382 22.70204 22.71415 22.79987 31.51024 31.51574 41.49936 41.54817 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 O O N N 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 -0.274431 -0.237048 -0.315825 -0.089818 -0.362797 0.270414 -0.499817 0.275359 -0.452245 0.231013 -0.369085 -0.381454 -0.248638 -0.246405 -0.280137 -0.352655 -0.612988 -0.613489 0.275314 0.209107 0.235055 0.236456 0.209986 0.272285 0.257363 0.231915 0.225592 0.225886 0.237531 0.241729 0.192903 0.223411 0.228511 0.223962 0.190198 0.190058 0.225213 0.227569 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 O O N N C C C C C C C C C C C C C C -0.274431 -0.237048 -0.043540 -0.089818 -0.087482 0.270414 -0.055655 0.275359 -0.005803 0.231013 -0.111722 -0.149538 -0.023046 -0.020519 0.199123 0.063659 0.029683 0.029351 0.00000 -6.80297131e-01 8.00882598e-02 3.58832442e-01 2.08869987e+02 -4.83310916e+00 1.81052841e+02 -1.35573061e+01 -6.89757452e-01 1.15563099e+02 -20.6265 -7.1428 -0.7722 0.0006 0.0006 0.0008 4.9937 15.8708 30.4364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.9228 13.9654 30.3144 45.5152 77.4791 79.5663 89.3714 147.0289 174.9528 184.9249 215.2606 220.2714 231.5966 256.4514 292.6626 326.1942 341.3580 351.8810 368.8209 423.1130 432.0651 444.6596 457.8665 490.0868 512.8293 564.6957 584.5651 658.8245 694.9782 699.4183 724.9048 755.1954 776.7905 804.3371 814.4621 832.4638 863.8964 882.4079 906.7238 909.2149 949.4307 959.6992 987.8103 1031.5848 1033.9964 1035.2807 1038.6032 1064.0422 1067.3839 1082.6197 1089.8813 1093.2036 1118.0677 1138.9315 1155.5547 1173.5752 1178.8201 1191.6438 1198.7796 1214.1667 1227.9656 1236.8571 1249.7499 1265.3470 1271.2657 1285.7652 1303.0600 1323.4683 1337.6986 1369.7866 1381.3522 1383.7085 1419.0332 1437.7952 1441.7389 1444.2006 1456.4770 1461.4636 1465.7788 1474.1707 1476.0718 1483.3717 1486.8758 1489.0693 1489.9495 1591.0291 1613.0186 1630.5078 2852.6240 2856.5578 2873.8525 2947.7997 2976.9185 3002.3517 3022.2993 3026.0702 3032.9693 3034.7301 3040.1752 3050.3975 3080.8128 3088.1549 3102.4804 3114.0274 3129.1716 3143.4071 3161.0040 3476.7000 2.5652 4.2937 7.0724 4.3182 2.5771 3.9107 2.9380 3.1052 3.3744 2.5885 1.2599 1.4949 2.4757 2.7084 4.0371 2.7918 2.5211 3.6858 3.4431 3.5366 2.6432 2.9718 3.2896 3.1723 4.1761 2.2813 4.7280 6.7832 2.1050 4.1631 3.8927 1.6230 2.7549 1.2989 3.6133 2.6457 3.9426 1.6374 2.6560 4.5398 2.3275 1.6805 1.3237 2.2653 1.5574 2.2357 2.3964 2.0387 1.6571 2.2556 2.2582 2.0464 1.7577 1.5042 2.9878 1.0775 1.4898 1.4962 1.1711 1.6512 2.7013 1.6821 1.5302 2.5113 1.3041 1.2192 1.2575 1.3697 1.5803 1.4628 1.4317 6.4604 1.1429 1.7950 1.2958 1.1684 1.3358 1.0480 1.0704 1.0666 1.0565 1.0611 1.5908 1.1045 1.3699 6.8228 6.5981 9.2885 1.0569 1.0641 1.0631 1.0681 1.0603 1.0839 1.0727 1.0594 1.0704 1.0983 1.0880 1.0964 1.1012 1.1011 1.1083 1.0869 1.0879 1.0938 1.1006 1.0751 0.0005 0.0005 0.0038 0.0053 0.0091 0.0146 0.0138 0.0396 0.0609 0.0522 0.0344 0.0427 0.0782 0.1049 0.2037 0.1750 0.1731 0.2689 0.2760 0.3730 0.2907 0.3462 0.4063 0.4489 0.6471 0.4286 0.9519 1.7347 0.5990 1.1999 1.2052 0.5454 0.9794 0.4951 1.4122 1.0803 1.7336 0.7512 1.2866 2.2112 1.2361 0.9119 0.7610 1.4203 0.9810 1.4119 1.5230 1.3599 1.1124 1.5576 1.5804 1.4410 1.2946 1.1496 2.3506 0.8743 1.2197 1.2518 0.9916 1.4342 2.3999 1.5162 1.4081 2.3690 1.2418 1.1876 1.2580 1.4135 1.6662 1.6171 1.6096 7.2878 1.3559 2.1862 1.5869 1.4358 1.6696 1.3188 1.3550 1.3657 1.3562 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