Gaussian 09 GINC-KIMIK2035 CBGUSER 000239809 EM64L-G09RevD.01 4-Feb-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,4,9,5,8,7,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:36O1ONCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s5;s2s4;s7;s7;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11398.inp" -scrdir="/scratch/" chk=000239809.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 000239809 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 6 9 36 4 6 7 9 20 21 6 8 22 23 10 11 12 13 24 25 14 26 15 27 17 28 18 29 16 30 16 31 32 19 33 19 34 35 1.2183 1.4289 0.9846 1.4863 1.4135 1.4495 1.5398 1.1147 1.1187 1.5198 1.5044 1.1123 1.1173 1.4066 1.4076 1.4019 1.4041 1.105 1.1076 1.3957 1.0924 1.3961 1.0881 1.3985 1.0897 1.3957 1.0941 1.3987 1.0901 1.398 1.0895 1.0876 1.3976 1.0894 1.3997 1.0894 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 4 4 6 3 3 3 9 9 20 6 6 6 8 8 22 1 1 3 3 3 10 5 5 12 2 2 2 4 4 24 7 7 14 7 7 15 8 8 17 8 8 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 36 6 7 7 9 20 21 20 21 21 8 22 23 22 23 23 3 5 5 10 11 11 12 13 13 4 24 25 24 25 25 14 26 26 15 27 27 17 28 28 18 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 110.5686 122.6713 116.2237 121.0155 112.1444 109.3735 110.123 110.1224 108.9308 105.9597 111.24 112.564 107.4229 111.2839 108.9344 105.0755 120.1884 121.393 118.4028 120.4448 119.4281 120.1254 120.2148 119.9252 119.8483 110.2939 110.0674 102.802 112.6207 111.2338 109.3838 119.491 120.3743 120.1087 119.5477 120.6543 119.7928 119.8606 120.5482 119.5905 119.9746 119.602 120.4219 120.6073 119.4528 119.9399 120.5254 119.5508 119.923 119.7 120.1347 120.1642 120.2803 119.6717 120.048 120.2013 119.8054 119.9932 119.8348 120.1133 120.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 20 20 20 21 21 21 8 8 22 22 23 23 6 6 22 22 23 23 3 3 11 11 3 3 10 10 5 5 13 13 5 5 12 12 7 7 26 26 7 7 27 27 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 33 33 13 13 34 34 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 9 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 24 25 9 20 21 9 20 21 1 5 1 5 10 11 10 11 2 24 25 2 24 25 2 24 25 1 3 1 3 1 3 12 13 12 13 12 13 14 26 14 26 15 27 15 27 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 35 -71.7393 53.1279 169.5743 -103.4447 134.0879 18.0316 73.1442 -49.3232 -165.3795 176.9963 -4.4306 0.567 179.1402 -138.9206 40.6035 37.729 -142.7468 95.0602 -28.3349 -151.5405 -142.8984 93.7065 -29.4991 -27.0976 -150.4926 86.3018 -75.1902 106.2546 159.1317 -19.4234 43.9434 -134.6117 -127.9515 53.2956 -1.5651 179.682 113.8222 -64.9307 179.2752 -2.5748 -0.2455 177.9044 -179.027 1.8046 0.4986 -178.6697 -178.7358 1.584 0.018 -179.6622 178.7927 -1.6501 0.0353 179.5924 -0.2916 179.6196 -178.4466 1.4646 -0.2182 -179.9042 178.9575 -0.7285 -0.0157 -179.9641 179.6676 -0.2808 -0.0911 179.9822 -179.6446 0.4287 0.5718 -179.8144 -179.3389 0.2748 -0.3137 -179.9273 179.3711 -0.2425 -0.0398 179.9436 179.9084 -0.1082 0.0934 -179.8901 -179.98 0.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 56395 LenC2= 9928 LenP2D= 32344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.19D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00209 0.00565 0.00795 0.01019 0.01026 0.01364 0.01599 0.01874 0.01955 0.02030 0.02062 0.02079 0.02096 0.02102 0.02105 0.02109 0.02112 0.02115 0.02116 0.02123 0.02127 0.02129 0.02133 0.02155 0.02633 0.04020 0.04544 0.04914 0.05343 0.05896 0.06333 0.07149 0.09503 0.09969 0.11842 0.13134 0.13492 0.14227 0.15559 0.15916 0.15997 0.15998 0.15999 0.16000 0.16002 0.16007 0.16011 0.16016 0.16152 0.21038 0.21729 0.21981 0.21998 0.22005 0.22165 0.22959 0.23536 0.23902 0.24125 0.25120 0.25533 0.27215 0.28763 0.30450 0.31007 0.31807 0.31919 0.32210 0.32501 0.32843 0.33101 0.33509 0.33972 0.34362 0.34584 0.34777 0.34821 0.34872 0.34880 0.34902 0.34969 0.35038 0.35097 0.36972 0.39026 0.41304 0.41611 0.41695 0.41758 0.42219 0.45011 0.45256 0.45341 0.45600 0.45932 0.45997 0.46215 0.48368 0.50601 0.71575 0.81113 RFO step: Lambda=-4.38356873D-08. 1 2 0.00082893 0.00000037 0.00000036 0.00000027 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 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 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 2.39826 2.76795 1.87440 2.81150 2.66109 2.75372 2.91540 2.08816 2.08074 2.91110 2.90046 2.07847 2.09056 2.67524 2.67476 2.68251 2.68426 2.09707 2.08545 2.66618 2.06724 2.66957 2.07103 2.67390 2.07140 2.66850 2.06945 2.67337 2.07013 2.67082 2.07030 2.06992 2.66988 2.07082 2.67463 2.07126 2.07081 1.92864 2.19407 2.02479 2.06401 1.98218 1.88913 1.92412 1.89285 1.90453 1.86726 1.95255 1.98658 1.83372 1.90259 1.90425 1.88040 2.11183 2.08040 2.09071 2.09511 2.09846 2.08956 2.09766 2.10975 2.07541 1.97119 1.94785 1.82349 1.91902 1.90360 1.89468 2.09408 2.08666 2.10223 2.09592 2.09703 2.08991 2.10480 2.09099 2.08739 2.10074 2.07542 2.10695 2.10155 2.08607 2.09557 2.09888 2.08716 2.09707 2.08627 2.09870 2.09819 2.09764 2.08742 2.09812 2.10262 2.08717 2.09338 2.08516 2.09892 2.09910 -1.14803 1.02458 3.06862 -1.75431 2.42595 0.38909 1.41474 -0.68818 -2.72504 -3.02994 0.13603 0.08363 -3.03359 -2.17409 0.95633 0.99282 -2.15995 1.31102 -0.87725 -2.95294 -2.87135 1.22357 -0.85212 -0.84312 -3.03139 1.17611 -1.18495 1.93271 2.93191 -0.23362 0.87889 -2.28664 -2.21254 0.95862 0.00009 -3.11194 2.04931 -1.06272 3.12006 -0.04390 -0.01041 3.10882 -3.11382 0.05502 0.01662 -3.09772 -3.10951 0.02718 0.00310 3.13979 3.11349 -0.04147 0.00109 3.12931 -0.00314 3.13815 -3.12216 0.01912 -0.00933 -3.13772 3.10512 -0.02326 -0.00444 3.14086 -3.14114 0.00416 -0.00397 -3.13988 -3.13195 0.01532 0.01044 -3.13932 -3.13084 0.00258 -0.00420 -3.13762 3.12411 -0.00931 0.00155 3.14104 3.13941 -0.00429 0.00264 -3.13685 3.13853 -0.00096 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00002 0.00005 -0.00005 0.00005 -0.00002 0.00000 0.00001 0.00000 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0.00065 0.00062 0.00063 0.00041 0.00037 0.00039 0.00055 0.00052 0.00054 -0.00027 -0.00051 -0.00018 -0.00042 -0.00010 -0.00035 -0.00032 0.00005 -0.00048 -0.00010 -0.00056 -0.00019 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00012 0.00017 -0.00025 -0.00019 -0.00016 -0.00005 0.00021 0.00031 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00011 0.00008 0.00005 0.00002 -0.00004 -0.00001 -0.00014 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 -0.00005 0.00010 -0.00002 -0.00010 0.00001 -0.00013 -0.00002 2.39828 2.76786 1.87439 2.81154 2.66100 2.75381 2.91541 2.08814 2.08078 2.91108 2.90053 2.07847 2.09058 2.67521 2.67471 2.68253 2.68429 2.09709 2.08545 2.66618 2.06726 2.66958 2.07104 2.67390 2.07140 2.66850 2.06945 2.67340 2.07013 2.67082 2.07030 2.06992 2.66988 2.07082 2.67463 2.07126 2.07082 1.92871 2.19431 2.02472 2.06384 1.98219 1.88890 1.92417 1.89290 1.90457 1.86733 1.95270 1.98641 1.83385 1.90253 1.90426 1.88035 2.11170 2.08060 2.09062 2.09503 2.09843 2.08967 2.09764 2.10980 2.07537 1.97108 1.94795 1.82349 1.91900 1.90368 1.89464 2.09405 2.08660 2.10232 2.09585 2.09696 2.09006 2.10482 2.09096 2.08739 2.10075 2.07541 2.10694 2.10149 2.08615 2.09555 2.09886 2.08721 2.09704 2.08633 2.09867 2.09815 2.09764 2.08742 2.09812 2.10263 2.08718 2.09336 2.08515 2.09893 2.09910 -1.14918 1.02340 3.06743 -1.75412 2.42623 0.38938 1.41516 -0.68767 -2.72453 -3.02987 0.13634 0.08347 -3.03351 -2.17292 0.95750 0.99420 -2.15857 1.31167 -0.87663 -2.95230 -2.87094 1.22394 -0.85173 -0.84257 -3.03088 1.17664 -1.18522 1.93220 2.93173 -0.23404 0.87878 -2.28698 -2.21286 0.95867 -0.00039 -3.11205 2.04874 -1.06291 3.12006 -0.04389 -0.01041 3.10882 -3.11384 0.05498 0.01661 -3.09775 -3.10939 0.02736 0.00285 3.13960 3.11333 -0.04153 0.00130 3.12963 -0.00313 3.13815 -3.12215 0.01913 -0.00932 -3.13770 3.10516 -0.02322 -0.00433 3.14094 -3.14109 0.00418 -0.00401 -3.13989 -3.13210 0.01521 0.01044 -3.13931 -3.13084 0.00259 -0.00421 -3.13764 3.12410 -0.00934 0.00161 3.14099 3.13951 -0.00430 0.00254 -3.13684 3.13840 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.003987 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.527434e-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 1 2 2 3 3 3 4 4 4 5 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 6 9 36 4 6 7 9 20 21 6 8 22 23 10 11 12 13 24 25 14 26 15 27 17 28 18 29 16 30 16 31 32 19 33 19 34 35 1.2691 1.4647 0.9919 1.4878 1.4082 1.4572 1.5428 1.105 1.1011 1.5405 1.5349 1.0999 1.1063 1.4157 1.4154 1.4195 1.4204 1.1097 1.1036 1.4109 1.0939 1.4127 1.0959 1.415 1.0961 1.4121 1.0951 1.4147 1.0955 1.4133 1.0956 1.0954 1.4128 1.0958 1.4154 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 6 3 3 3 9 9 20 6 6 6 8 8 22 1 1 3 3 3 10 5 5 12 2 2 2 4 4 24 7 7 14 7 7 15 8 8 17 8 8 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 36 6 7 7 9 20 21 20 21 21 8 22 23 22 23 23 3 5 5 10 11 11 12 13 13 4 24 25 24 25 25 14 26 26 15 27 27 17 28 28 18 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 110.5031 125.7111 116.0121 118.2589 113.5706 108.2392 110.244 108.4521 109.1216 106.9861 111.8729 113.8227 105.0647 109.0105 109.1055 107.7389 120.999 119.1979 119.7886 120.0411 120.2331 119.7228 120.1868 120.88 118.912 112.9407 111.6033 104.4785 109.9518 109.0684 108.5573 119.9818 119.5566 120.4491 120.0873 120.1511 119.7433 120.5959 119.8051 119.5984 120.3634 118.913 120.7191 120.4098 119.5229 120.0673 120.2569 119.5857 120.1531 119.5342 120.2468 120.2174 120.1857 119.6005 120.2135 120.4712 119.5863 119.9417 119.4711 120.2592 120.2696 -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 = 0.0001|-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 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 36 36 36 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 20 20 20 21 21 21 8 8 22 22 23 23 6 6 22 22 23 23 3 3 11 11 3 3 10 10 5 5 13 13 5 5 12 12 7 7 26 26 7 7 27 27 8 8 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 33 33 13 13 34 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 9 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 4 24 25 9 20 21 9 20 21 1 5 1 5 10 11 10 11 2 24 25 2 24 25 2 24 25 1 3 1 3 1 3 12 13 12 13 12 13 14 26 14 26 15 27 15 27 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 -65.7771 58.7042 175.8192 -100.5148 138.9969 22.293 81.0587 -39.4296 -156.1336 -173.6027 7.7937 4.7919 -173.8118 -124.5659 54.7934 56.8846 -123.7561 75.1159 -50.2626 -169.1908 -164.516 70.1055 -48.8227 -48.3074 -173.6859 67.3859 -67.8925 110.7364 167.986 -13.3852 50.3566 -131.0146 -126.769 54.9248 0.0049 -178.3013 117.4168 -60.8894 178.7663 -2.515 -0.5963 178.1224 -178.4088 3.1522 0.9525 -177.4864 -178.1618 1.5574 0.1775 179.8967 178.3898 -2.3761 0.0624 179.2965 -0.1796 179.8026 -178.8867 1.0956 -0.5348 -179.778 177.9105 -1.3327 -0.2544 179.958 -179.9742 0.2382 -0.2275 -179.9019 -179.4476 0.878 0.5983 -179.8698 -179.3839 0.148 -0.2405 -179.7725 178.9985 -0.5336 0.0886 179.9682 179.8749 -0.2455 0.1512 -179.7283 179.8244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,4,9,5,8,7,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:36O1ONCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s5;s2s4;s7;s7;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.807077 0.000000 2.283438 3.279330 0.000000 3.647681 2.437010 1.486252 0.000000 2.392278 3.647425 2.520147 2.941620 0.000000 1.218333 3.779749 1.413465 2.544581 1.519760 0.000000 2.779454 4.220983 1.449509 2.492775 3.868394 2.492059 0.000000 3.096614 3.478254 3.461176 3.776408 1.504397 2.495884 4.719469 0.000000 4.505619 1.428919 2.511013 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-73.4592 340.4975 190.9304 -271.2344 193.7441 -1040.8464 -1081.2706 -402.2814 54.2798 -96.2127 138.6862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,4,9,5,8,7,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:36O1ONCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s5;s2s4;s7;s7;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.750078 0.000000 2.331189 3.173438 0.000000 3.720337 2.507423 1.487784 0.000000 2.427170 3.457063 2.551763 3.049544 0.000000 1.269103 3.647203 1.408186 2.577261 1.540485 0.000000 2.760447 4.159097 1.457208 2.497712 3.878924 2.459579 0.000000 3.086898 3.507479 3.558334 4.068394 1.534855 2.547665 4.738213 0.000000 4.636812 1.464739 2.535606 1.542762 3.815699 3.530204 3.266074 4.339064 0.000000 2.964357 4.607850 2.488591 3.618337 4.496330 3.066478 1.415676 4.967003 3.963615 0.000000 3.835597 5.140100 2.490773 3.060021 4.929678 3.572958 1.415421 5.988812 3.971189 2.448370 0.000000 4.418272 3.150414 4.382066 4.479649 2.561618 3.689987 5.621184 1.419525 4.349350 5.858735 6.856964 0.000000 3.052828 4.625772 4.279429 5.123094 2.571258 3.095153 5.174039 1.420447 5.402846 5.076871 6.490054 2.445895 0.000000 4.129652 5.843498 3.780355 4.792834 5.880123 4.408937 2.447645 6.343120 5.072215 1.410879 2.822537 7.235811 6.332188 0.000000 4.797409 6.269876 3.784220 4.387946 6.220366 4.778172 2.450279 7.172536 5.076524 2.825601 1.412674 8.065310 7.513910 2.443373 0.000000 4.924629 6.575332 4.291440 5.109834 6.626759 5.121922 2.834426 7.329377 5.549511 2.452050 2.450559 8.234884 7.452373 1.414688 1.413337 0.000000 5.405764 4.075937 5.591603 5.755206 3.866579 4.871889 6.702433 2.462079 5.410376 6.708328 8.013015 1.414966 2.826569 8.015446 9.134439 9.141005 0.000000 4.357363 5.293012 5.505918 6.263199 3.868663 4.433518 6.326509 2.457547 6.282016 6.031858 7.696028 2.820639 1.412108 7.204849 8.646165 8.437633 2.442735 0.000000 5.386136 5.069470 6.073224 6.539691 4.382359 5.178034 7.014307 2.847863 6.292756 6.788543 8.389980 2.451240 2.454447 8.004981 9.400628 9.236748 1.412840 1.415353 0.000000 4.360739 3.422263 2.112731 1.105005 3.994168 3.357403 2.609129 5.129466 2.163401 3.887886 2.615124 5.574348 6.140761 4.832776 3.885266 4.837080 6.857340 7.319461 7.638619 0.000000 3.960273 2.675359 2.135312 1.101082 2.661428 2.725584 3.397942 3.806256 2.169193 4.536928 3.922454 4.123230 5.024623 5.774439 5.307391 6.100217 5.487123 6.187757 6.388988 1.773220 0.000000 3.346675 2.973228 2.705371 2.617606 1.099881 2.225209 4.156371 2.159936 3.328814 4.972664 5.061633 2.613607 3.460872 6.357819 6.429918 6.987771 4.026325 4.616954 4.848685 3.551463 1.921047 0.000000 2.616636 4.527045 3.276745 3.847384 1.106279 2.117269 4.503253 2.165909 4.813300 5.168560 5.411394 3.255058 2.869627 6.488471 6.687401 7.156994 4.466067 4.190752 4.846337 4.648822 3.331295 1.781866 0.000000 4.754762 2.138656 2.731498 2.186318 4.451938 3.846811 2.964137 4.861276 1.109720 3.377455 3.668874 4.971704 5.713988 4.311872 4.540711 4.818661 5.894095 6.525597 6.612359 2.569225 3.087982 4.179932 5.466855 0.000000 5.648530 2.042451 3.461612 2.170350 4.634163 4.494801 4.139003 5.203319 1.103573 4.929565 4.580187 5.032671 6.365575 5.929172 5.640208 6.240660 6.074720 7.211265 7.092014 2.413127 2.541909 3.950379 5.572115 1.796901 0.000000 2.730114 4.312453 2.703054 3.873902 4.154876 2.900811 2.174552 4.303702 4.022692 1.093934 3.437229 5.166193 4.252462 2.179813 3.919344 3.445036 5.864781 5.072531 5.827453 4.408028 4.682147 4.745437 4.887681 3.497387 5.078345 0.000000 4.241089 5.286598 2.718183 2.913629 4.959216 3.799332 2.182386 6.203286 4.051550 3.443048 1.095942 7.024641 6.867046 3.918027 2.175527 3.440742 8.283769 8.145395 8.786829 2.199084 3.579166 4.920472 5.340142 3.998483 4.476993 4.344002 0.000000 4.907785 2.684651 4.386407 4.119660 2.761945 3.952038 5.717885 2.182520 3.907086 6.155586 6.831047 1.096139 3.441567 7.543957 8.104418 8.420174 2.176185 3.916758 3.440844 5.166559 3.615721 2.351811 3.496663 4.702419 4.392421 5.604820 6.865362 0.000000 2.417379 5.237590 4.180344 5.266932 2.761451 2.883632 4.888280 2.172805 5.771265 4.742458 6.139217 3.434342 1.095108 5.906164 7.078864 6.985273 3.921610 2.184769 3.450111 6.183228 5.247688 3.816622 2.821511 5.997857 6.786045 3.994149 6.554473 4.341666 0.000000 4.710071 6.436142 4.657489 5.703608 6.540788 5.124720 3.437410 6.792700 5.821289 2.171142 3.917970 7.658052 6.595849 1.095467 3.437918 2.180433 8.274692 7.297602 8.113106 5.835998 6.676765 7.099043 7.160643 4.989137 6.705763 2.505157 5.013365 8.069532 6.162989 0.000000 5.723178 7.115316 4.661948 5.091041 7.076438 5.680852 3.439994 8.127519 5.829520 3.921096 2.173507 9.011602 8.519314 3.438760 1.095556 2.180209 10.129015 9.688468 10.441098 4.400817 5.946774 7.212029 7.476159 5.340492 6.248706 5.014757 2.497389 8.983852 8.064068 4.347285 0.000000 5.914778 7.586689 5.386769 6.172026 7.705472 6.191859 3.929778 8.372908 6.548082 3.444456 3.443550 9.279483 8.423560 2.182262 2.180730 1.095353 10.138358 9.356177 10.177044 5.840693 7.171913 8.082519 8.215030 5.753045 7.188681 4.350709 4.345218 9.484935 7.919535 2.515295 2.514934 0.000000 6.418658 4.358163 6.365225 6.324392 4.736492 5.785343 7.495791 3.450381 5.789606 7.530167 8.773613 2.175954 3.922372 8.823623 9.904574 9.932006 1.095832 3.439146 2.180637 7.404456 6.016683 4.699845 5.360739 6.306452 6.300710 6.707062 9.007291 2.497657 5.017386 9.078070 10.882120 10.924690 0.000000 4.799245 6.272140 6.236525 7.137142 4.743121 5.124696 6.896126 3.447138 7.192429 6.438041 8.259519 3.916690 2.173422 7.483174 9.097842 8.761151 3.437135 1.096063 2.180175 8.159437 7.129071 5.586772 4.952216 7.335642 8.164117 5.443493 8.785980 5.012815 2.512754 7.445010 10.149808 9.609445 4.347475 0.000000 6.389611 5.932675 7.108919 7.562560 5.478129 6.241482 7.989304 3.943687 7.206658 7.659024 9.381593 3.445413 3.447254 8.808797 10.340280 10.090492 2.181122 2.183499 1.095827 8.661160 7.435361 5.923309 5.918980 7.470098 7.973765 6.650899 9.820713 4.346371 4.356762 8.816851 11.396892 10.990652 2.516492 2.514795 0.000000 4.096055 0.991888 2.930705 2.761063 3.002658 3.131944 3.891270 2.797967 2.036431 4.124474 5.068100 2.609493 3.758204 5.413770 6.161314 6.311603 3.476610 4.397828 4.288188 3.783925 3.001048 2.832172 4.105430 2.421459 2.888783 3.638806 5.362743 2.500351 4.371901 5.914504 7.098140 7.326583 3.943107 5.338908 5.175960 0.000000 0.7083647 0.2162930 0.1936559 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 56395 LenC2= 9888 LenP2D= 32117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.97D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.642931082964 -823.592236380069 0.050694702895 -823.867108384190 -0.274872004120 -823.917431478657 -0.050323094468 -823.994602944885 -0.077171466227 -823.998001181177 -0.003398236292 -823.998335919669 -0.000334738492 -823.998439858504 -0.000103938835 -823.998446603761 -0.000006745257 -823.998436949387 0.000009654374 -823.998437341155 -0.000000391768 -823.998437263273 0.000000077882 -823.998437450746 -0.000000187473 -823.998437471952 -0.000000021206 -823.998437472711 -0.000000000759 -823.998437472739 -0.000000000028 -823.998437472752 -0.000000000014 -823.998437473 17 8.206556318398e+02 -4.683849096911e+03 1.656996752400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.94222605e-01 5.46605973e-01 -2.58713683e-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 8 8 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 -0.007829540 -0.066113676 0.028547630 -0.023219685 0.003740709 -0.011818655 -0.004025514 0.011407542 -0.002643585 0.009755162 0.006550436 0.008040692 -0.000181503 0.016214926 0.016016961 0.016352587 0.054335194 -0.016946602 -0.012641105 0.007199315 0.002783960 0.002855266 0.003548183 0.003110486 0.009571573 0.009681600 -0.002008920 -0.009646652 -0.005302038 -0.001101191 -0.002338122 0.003980140 0.000459342 0.000826502 0.006795031 -0.001785633 0.003210804 -0.008980614 0.005972793 -0.000091802 -0.009377884 -0.002183125 0.009959284 0.004700132 0.000759186 0.008725649 -0.006253899 -0.001130867 -0.005833502 0.007697802 -0.006846483 -0.003547639 -0.009604212 -0.000889426 -0.008150233 -0.003070104 -0.006715072 -0.005435757 -0.003422086 -0.001368793 0.011912125 -0.005737955 -0.008657205 -0.006235572 -0.008379713 0.000840012 0.004929351 -0.003218726 -0.005281820 0.006885856 -0.000972183 0.003110496 0.004042440 -0.003364787 0.003839162 0.001666523 0.001356294 -0.000912318 0.001321711 0.003140613 0.001323227 0.001367743 0.003372666 0.000912510 0.000556279 0.000177281 0.000871782 -0.000388478 -0.003571725 -0.000999232 0.003777896 0.001956876 0.000411691 0.004537677 -0.002776526 -0.000637573 -0.001753419 0.002871963 -0.002720254 -0.001598153 -0.004101504 -0.000041332 -0.003862481 -0.001159556 -0.003231110 -0.005475272 -0.003319514 0.000919266 0.066113676 0.010778656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.012302216569 -824.012330468204 -0.000028251635 -824.012329961796 0.000000506408 -824.012330667775 -0.000000705979 -824.012330717396 -0.000000049620 -824.012330738078 -0.000000020683 -824.012330738590 -0.000000000512 -824.012330738716 -0.000000000126 -824.012330738686 0.000000000030 -824.012330739 9 8.198154692462e+02 -4.649379208557e+03 1.640354278131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764294 -18.733287 -14.047671 -10.006044 -9.954912 -9.954661 -9.950980 -9.920516 -9.917240 -9.915787 -9.915381 -9.913606 -9.913149 -9.912870 -9.905261 -9.904627 -9.904009 -9.903749 -9.898052 -0.951156 -0.932185 -0.866191 -0.780062 -0.776553 -0.712998 -0.700063 -0.684770 -0.675164 -0.671308 -0.637571 -0.591497 -0.571049 -0.553998 -0.544052 -0.528912 -0.507344 -0.474325 -0.465829 -0.460376 -0.444658 -0.437470 -0.424759 -0.408909 -0.406409 -0.399161 -0.393431 -0.384735 -0.380954 -0.370692 -0.369613 -0.367130 -0.353659 -0.341565 -0.332086 -0.326008 -0.321360 -0.315616 -0.312613 -0.298415 -0.296708 -0.283707 -0.250215 -0.234906 -0.232347 -0.225604 -0.221326 -0.202393 -0.199731 -0.057283 -0.045398 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0.91909 0.83528 0.09852 0.15616 0.09904 1.17442 0.81417 0.75520 0.53491 0.86091 0.89773 0.84352 0.18895 0.02412 0.15114 0.51313 0.26615 0.51414 0.25594 0.51553 0.26040 0.50515 0.24153 0.51239 0.27719 0.51508 0.26469 0.51356 0.22857 0.51543 0.25086 0.51421 0.21997 0.50978 0.20712 0.51540 0.25500 0.51575 0.25632 0.51550 0.25296 0.51598 0.25374 0.51600 0.25743 0.51593 0.25533 0.48294 0.15370 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 O O 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 -0.254845 -0.435324 -0.278715 -0.403484 -0.647669 0.185677 0.499239 0.417589 -0.301273 -0.336645 -0.385521 -0.442123 -0.371903 -0.220025 -0.214961 -0.242891 -0.232543 -0.226686 -0.245096 0.220724 0.229912 0.224071 0.253312 0.210421 0.220225 0.257867 0.233707 0.265826 0.283099 0.229599 0.227931 0.231545 0.230279 0.226568 0.228743 0.363366 0.00000 8.37869547e-01 6.10306690e-01 -3.67138359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1297 1.5512 -0.9332 2.7951 -98.0682 -105.0305 -119.0429 4.6267 2.4962 9.8826 9.3123 2.3501 -11.6624 4.6267 2.4962 9.8826 29.8046 -41.8594 -3.5295 9.7924 -32.1505 -16.2561 -14.9500 -7.0558 -2.0096 7.5033 -5298.2264 -1362.3557 -860.0952 283.7019 4.3509 295.6061 171.4949 -255.6521 169.3322 -1061.4507 -1067.1637 -404.9405 50.6232 -115.3956 115.2828 0 -824.0123307 5.027E-9 1.279E-5 6.9234783,1.7472216,-8.6706999,3.4398067,1.8558859,7.3474554 C01 [X(C16H17N1O2)] 0.8378695 0.6103067 -0.3671384 @ 0.000041852 0.000034329 -0.000026599 0.000018218 0.000017162 0.000023431 -0.000027812 0.000038100 -0.000000430 0.000007893 0.000001223 -0.000008946 0.000013777 0.000018793 0.000003538 -0.000002703 -0.000050565 0.000045265 0.000021027 -0.000028914 -0.000009168 0.000009707 0.000005679 -0.000027486 -0.000016011 0.000002636 -0.000023227 0.000001917 0.000006350 0.000003123 -0.000004399 0.000001582 0.000004491 -0.000016937 -0.000002175 0.000009501 -0.000008714 -0.000009028 -0.000000759 -0.000004663 -0.000004859 -0.000001705 0.000002441 0.000003069 0.000001767 -0.000004256 0.000004623 -0.000003877 0.000000005 -0.000001318 0.000006403 0.000001005 0.000001909 0.000006191 0.000000327 -0.000003387 0.000002426 -0.000008408 -0.000012222 0.000000529 -0.000004279 0.000005312 -0.000003344 0.000003876 -0.000012059 -0.000000880 -0.000005337 0.000005347 0.000003832 0.000007100 -0.000007868 -0.000002778 -0.000005854 -0.000008925 -0.000013562 -0.000008992 0.000004010 -0.000000137 -0.000004063 0.000005203 -0.000003300 0.000001299 -0.000002248 -0.000000542 -0.000006456 0.000003915 0.000006719 0.000002132 -0.000001737 0.000000857 0.000003077 -0.000000506 -0.000004219 0.000001096 0.000000119 -0.000000232 0.000000015 -0.000002453 0.000000928 -0.000001280 -0.000000071 0.000006274 -0.000002906 -0.000002381 0.000004900 -0.000003695 -0.000008643 0.000001014 238.17669999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,4,9,5,8,7,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:36O1ONCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s5;s2s4;s7;s7;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000239809 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,4,9,5,8,7,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:36O1ONCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s5;s2s4;s7;s7;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12290.inp" -scrdir="/scratch/" chk=000239809-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 000239809 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000044 0.065905 0.024337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.030165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.1971247408 224 524 224 68 68 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 36 36 36 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 0 238.17669999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,4,9,5,8,7,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:36O1ONCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s5;s2s4;s7;s7;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.750078 0.000000 2.331189 3.173439 0.000000 3.720336 2.507424 1.487784 0.000000 2.427170 3.457064 2.551763 3.049544 0.000000 1.269103 3.647204 1.408187 2.577262 1.540485 0.000000 2.760447 4.159098 1.457207 2.497711 3.878924 2.459579 0.000000 3.086898 3.507479 3.558334 4.068394 1.534855 2.547665 4.738213 0.000000 4.636812 1.464739 2.535606 1.542762 3.815699 3.530205 3.266074 4.339064 0.000000 2.964357 4.607850 2.488591 3.618337 4.496329 3.066478 1.415675 4.967002 3.963614 0.000000 3.835597 5.140100 2.490773 3.060021 4.929678 3.572959 1.415422 5.988812 3.971189 2.448370 0.000000 4.418272 3.150414 4.382066 4.479649 2.561619 3.689986 5.621183 1.419525 4.349350 5.858735 6.856964 0.000000 3.052828 4.625772 4.279429 5.123094 2.571258 3.095153 5.174038 1.420447 5.402846 5.076871 6.490054 2.445895 0.000000 4.129653 5.843499 3.780356 4.792834 5.880123 4.408937 2.447645 6.343120 5.072215 1.410880 2.822536 7.235812 6.332188 0.000000 4.797408 6.269876 3.784219 4.387946 6.220365 4.778172 2.450279 7.172536 5.076523 2.825600 1.412674 8.065309 7.513909 2.443373 0.000000 4.924630 6.575332 4.291441 5.109834 6.626759 5.121923 2.834426 7.329378 5.549511 2.452051 2.450558 8.234884 7.452373 1.414688 1.413337 0.000000 5.405764 4.075937 5.591603 5.755207 3.866579 4.871889 6.702433 2.462079 5.410376 6.708328 8.013015 1.414967 2.826568 8.015446 9.134438 9.141006 0.000000 4.357364 5.293013 5.505918 6.263200 3.868663 4.433518 6.326509 2.457547 6.282017 6.031858 7.696029 2.820639 1.412108 7.204850 8.646165 8.437634 2.442735 0.000000 5.386136 5.069469 6.073224 6.539691 4.382360 5.178033 7.014306 2.847862 6.292756 6.788542 8.389980 2.451240 2.454446 8.004981 9.400627 9.236748 1.412840 1.415353 0.000000 4.360739 3.422263 2.112732 1.105004 3.994168 3.357404 2.609129 5.129466 2.163401 3.887885 2.615124 5.574348 6.140761 4.832776 3.885265 4.837081 6.857340 7.319462 7.638619 0.000000 3.960273 2.675360 2.135312 1.101082 2.661428 2.725584 3.397943 3.806256 2.169193 4.536928 3.922454 4.123230 5.024623 5.774440 5.307391 6.100218 5.487123 6.187757 6.388988 1.773220 0.000000 3.346675 2.973228 2.705371 2.617606 1.099881 2.225209 4.156371 2.159936 3.328814 4.972663 5.061634 2.613606 3.460872 6.357819 6.429918 6.987771 4.026325 4.616954 4.848684 3.551463 1.921048 0.000000 2.616635 4.527045 3.276744 3.847384 1.106279 2.117268 4.503252 2.165908 4.813300 5.168559 5.411394 3.255057 2.869626 6.488471 6.687400 7.156994 4.466067 4.190751 4.846337 4.648823 3.331295 1.781866 0.000000 4.754761 2.138656 2.731498 2.186318 4.451938 3.846811 2.964137 4.861275 1.109720 3.377454 3.668874 4.971703 5.713987 4.311872 4.540710 4.818661 5.894094 6.525597 6.612358 2.569225 3.087982 4.179931 5.466854 0.000000 5.648530 2.042452 3.461612 2.170350 4.634163 4.494801 4.139003 5.203319 1.103573 4.929564 4.580187 5.032671 6.365575 5.929172 5.640208 6.240661 6.074719 7.211265 7.092013 2.413127 2.541909 3.950378 5.572115 1.796902 0.000000 2.730114 4.312453 2.703054 3.873902 4.154876 2.900811 2.174552 4.303702 4.022692 1.093934 3.437229 5.166193 4.252462 2.179813 3.919344 3.445036 5.864781 5.072532 5.827452 4.408028 4.682148 4.745437 4.887680 3.497387 5.078346 0.000000 4.241089 5.286598 2.718183 2.913629 4.959216 3.799333 2.182387 6.203286 4.051550 3.443048 1.095943 7.024641 6.867046 3.918027 2.175527 3.440743 8.283769 8.145396 8.786829 2.199084 3.579166 4.920472 5.340142 3.998483 4.476993 4.344002 0.000000 4.907785 2.684651 4.386407 4.119660 2.761945 3.952038 5.717885 2.182520 3.907086 6.155586 6.831048 1.096139 3.441567 7.543958 8.104418 8.420175 2.176186 3.916758 3.440844 5.166560 3.615721 2.351811 3.496663 4.702419 4.392421 5.604820 6.865362 0.000000 2.417380 5.237590 4.180345 5.266933 2.761451 2.883633 4.888280 2.172806 5.771266 4.742459 6.139218 3.434342 1.095108 5.906165 7.078864 6.985274 3.921610 2.184769 3.450111 6.183228 5.247689 3.816623 2.821511 5.997857 6.786046 3.994149 6.554474 4.341667 0.000000 4.710072 6.436142 4.657489 5.703608 6.540788 5.124720 3.437409 6.792700 5.821289 2.171142 3.917969 7.658052 6.595849 1.095467 3.437917 2.180433 8.274692 7.297603 8.113106 5.835997 6.676765 7.099043 7.160643 4.989137 6.705763 2.505157 5.013365 8.069533 6.162989 0.000000 5.723178 7.115316 4.661947 5.091040 7.076438 5.680852 3.439994 8.127518 5.829519 3.921096 2.173506 9.011601 8.519313 3.438759 1.095556 2.180208 10.129014 9.688467 10.441098 4.400817 5.946774 7.212029 7.476159 5.340492 6.248706 5.014756 2.497389 8.983852 8.064067 4.347284 0.000000 5.914778 7.586689 5.386769 6.172026 7.705471 6.191859 3.929778 8.372908 6.548082 3.444457 3.443549 9.279482 8.423560 2.182262 2.180730 1.095352 10.138358 9.356178 10.177044 5.840693 7.171914 8.082519 8.215030 5.753045 7.188681 4.350709 4.345218 9.484935 7.919536 2.515294 2.514934 0.000000 6.418658 4.358163 6.365225 6.324392 4.736493 5.785343 7.495791 3.450381 5.789606 7.530167 8.773613 2.175954 3.922372 8.823624 9.904574 9.932007 1.095832 3.439147 2.180637 7.404456 6.016683 4.699844 5.360739 6.306452 6.300710 6.707063 9.007291 2.497656 5.017386 9.078071 10.882120 10.924690 0.000000 4.799245 6.272140 6.236525 7.137142 4.743122 5.124696 6.896125 3.447139 7.192430 6.438041 8.259519 3.916691 2.173422 7.483174 9.097841 8.761151 3.437136 1.096063 2.180175 8.159437 7.129071 5.586772 4.952215 7.335642 8.164117 5.443493 8.785980 5.012815 2.512754 7.445010 10.149807 9.609444 4.347475 0.000000 6.389611 5.932675 7.108919 7.562561 5.478130 6.241482 7.989303 3.943687 7.206658 7.659024 9.381593 3.445414 3.447254 8.808797 10.340280 10.090493 2.181123 2.183500 1.095828 8.661161 7.435362 5.923309 5.918980 7.470098 7.973765 6.650899 9.820713 4.346372 4.356762 8.816851 11.396892 10.990652 2.516492 2.514795 0.000000 4.096056 0.991888 2.930706 2.761064 3.002659 3.131944 3.891270 2.797967 2.036431 4.124474 5.068100 2.609493 3.758204 5.413770 6.161314 6.311603 3.476610 4.397828 4.288188 3.783925 3.001048 2.832172 4.105430 2.421459 2.888783 3.638806 5.362743 2.500351 4.371902 5.914504 7.098140 7.326583 3.943107 5.338908 5.175960 0.000000 C16H17NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,4,9,5,8,7,6,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:36O1ONCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s5;s2s4;s7;s7;s8;s8;s10;s11;s14s15;s12;s13;s17s18;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7083647 0.2162930 0.1936559 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= 56395 LenC2= 9888 LenP2D= 32117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.97D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.666199248304 -823.543813171281 0.122386077023 -823.878699141410 -0.334885970130 -823.892491077850 -0.013791936439 -824.002979113665 -0.110488035815 -824.011430731658 -0.008451617993 -824.012068436272 -0.000637704614 -824.012229328536 -0.000160892264 -824.012238494704 -0.000009166169 -824.012353580000 -0.000115085296 -824.012353673935 -0.000000093934 -824.012353835636 -0.000000161701 -824.012353882226 -0.000000046591 -824.012353895716 -0.000000013489 -824.012353896248 -0.000000000533 -824.012353896358 -0.000000000110 -824.012353896361 -0.000000000003 -824.012353896 17 8.198152659855e+02 -4.649378617459e+03 1.640353872837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238460. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.75D+02 8.55D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.20D+02 1.87D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.79D-01 5.60D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.26D-04 8.30D-04. 77 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.38D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.80D-12 9.29D-08. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 7.35D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.513 1.466 173.077 14.725 16.827 131.465 381.391 3.882 360.398 43.958 42.342 246.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2880.400S Sun Feb 4 08:13:27 2018 -18.76430 -18.73328 -14.04766 -10.00604 -9.95492 -9.95467 -9.95099 -9.92052 -9.91725 -9.91579 -9.91538 -9.91362 -9.91316 -9.91288 -9.90527 -9.90463 -9.90402 -9.90375 -9.89806 -0.95115 -0.93219 -0.86619 -0.78007 -0.77656 -0.71300 -0.70007 -0.68477 -0.67517 -0.67131 -0.63757 -0.59150 -0.57105 -0.55400 -0.54405 -0.52891 -0.50735 -0.47433 -0.46583 -0.46039 -0.44466 -0.43747 -0.42476 -0.40891 -0.40641 -0.39916 -0.39343 -0.38474 -0.38096 -0.37070 -0.36961 -0.36713 -0.35366 -0.34157 -0.33209 -0.32601 -0.32136 -0.31562 -0.31262 -0.29842 -0.29671 -0.28371 -0.25021 -0.23491 -0.23235 -0.22560 -0.22132 -0.20239 -0.19973 -0.05728 -0.04540 -0.03762 -0.03677 -0.01941 0.03945 0.07271 0.08003 0.08276 0.08716 0.09649 0.09826 0.10006 0.11202 0.12262 0.12756 0.13275 0.13416 0.13662 0.13830 0.14666 0.15016 0.16449 0.16701 0.17231 0.17845 0.18150 0.18793 0.19494 0.20185 0.21035 0.22274 0.22645 0.23781 0.24431 0.25469 0.26578 0.27133 0.27784 0.28255 0.28832 0.29108 0.29533 0.29892 0.31430 0.31924 0.32670 0.33509 0.34112 0.34528 0.34797 0.35044 0.35838 0.36127 0.36979 0.37574 0.37712 0.38211 0.38747 0.39563 0.39899 0.40355 0.40898 0.41124 0.41886 0.42026 0.43066 0.43317 0.44620 0.45319 0.46032 0.46996 0.47628 0.48237 0.48591 0.49281 0.50600 0.52738 0.53742 0.56174 0.57360 0.59702 0.60994 0.61198 0.62029 0.62118 0.63152 0.64286 0.66025 0.66530 0.67949 0.70291 0.70628 0.72897 0.75882 0.76927 0.79598 0.81661 0.83795 0.85907 0.87393 0.89583 0.89979 0.91387 0.91814 0.93005 0.93662 0.95282 0.95636 0.96593 0.98784 0.99077 1.00589 1.02419 1.04135 1.04353 1.08071 1.09178 1.10611 1.11574 1.12883 1.13047 1.14589 1.18225 1.19763 1.22148 1.24868 1.29534 1.30707 1.33612 1.35444 1.40766 1.47672 1.50305 1.52127 1.64770 1.72588 22.28512 22.32290 22.47438 22.47494 22.52856 22.55151 22.55378 22.55933 22.60486 22.63235 22.63806 22.66645 22.67673 22.68372 22.76466 22.77961 31.54105 41.47885 41.57494 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 O O 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 -0.254860 -0.435313 -0.278569 -0.403647 -0.647566 0.185668 0.499062 0.417492 -0.301265 -0.336618 -0.385506 -0.442127 -0.371816 -0.219982 -0.214925 -0.242828 -0.232495 -0.226717 -0.245109 0.220745 0.229947 0.224055 0.253287 0.210423 0.220240 0.257853 0.233702 0.265825 0.283044 0.229592 0.227926 0.231526 0.230257 0.226593 0.228744 0.363363 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 O O N C C C C C C C C C C C C C C C C -0.254860 -0.071950 -0.278569 0.047045 -0.170224 0.185668 0.499062 0.417492 0.129398 -0.078765 -0.151805 -0.176302 -0.088772 0.009610 0.013001 -0.011302 -0.002238 -0.000124 -0.016365 0.00000 7.02630362e-01 8.22107888e-01 -2.00323415e-01 2.36512969e+02 1.46569805e+00 1.73077049e+02 1.47249093e+01 1.68267595e+01 1.31465382e+02 -6.1706 -0.0009 -0.0009 -0.0008 4.9437 6.7593 23.0212 25.7432 40.6304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9287 25.6109 40.6133 43.1844 78.3648 88.0931 110.9727 126.5950 149.3719 210.7932 232.8220 254.7406 299.2332 323.0475 382.8802 396.8305 401.4167 406.9973 414.5819 465.9398 491.7160 498.3448 522.5589 544.5260 589.3376 614.2175 618.0593 661.6663 696.4421 702.3006 722.1516 753.1008 770.3655 818.9995 828.4132 838.8666 858.5253 882.8004 903.1588 915.5597 933.9366 945.9087 967.5450 981.2149 988.4886 989.4182 992.2983 999.7934 1024.2131 1025.5130 1028.8728 1058.9656 1081.0977 1083.2495 1100.2726 1161.7696 1168.6254 1172.6502 1173.1372 1185.8909 1193.0516 1198.1669 1218.9804 1240.8891 1278.7275 1314.0329 1326.1195 1335.8568 1345.9253 1359.6499 1376.8539 1382.0688 1385.2258 1439.1174 1440.6186 1446.6417 1462.3395 1472.0475 1481.0862 1482.7297 1567.2391 1590.3834 1596.4962 1608.8953 1611.2955 2977.1267 3011.5476 3023.5542 3073.5949 3091.0462 3103.7608 3122.7589 3127.2153 3130.5931 3135.7109 3143.0143 3147.7713 3154.0976 3161.1208 3165.0679 3172.9265 3538.2338 5.6969 4.2007 4.5724 4.2291 4.7105 4.2517 5.2338 5.4196 4.1399 5.1046 3.6510 4.5855 3.7390 3.1841 2.6140 2.3354 2.2321 2.8354 1.6403 3.0205 2.7423 4.0112 3.8090 4.0200 3.7166 6.3041 5.9785 4.5881 1.8286 2.9234 1.9649 2.0112 2.1184 3.3906 3.3851 1.2966 1.2471 3.4095 1.5545 1.4966 1.7379 1.7856 1.3845 1.3848 2.5824 5.5430 1.8880 1.3392 2.3322 3.2976 2.3000 2.0835 1.7225 1.6331 2.4241 1.5167 1.2765 1.0535 1.0806 1.1127 1.2759 2.2358 1.6981 2.0831 1.4831 1.3654 1.3284 1.2659 1.2979 1.8136 1.6772 8.7101 3.4698 2.2802 1.7735 1.2369 1.0886 1.1276 2.1384 2.2152 8.9347 5.9085 6.5280 6.0650 6.1806 1.0657 1.0643 1.0649 1.0980 1.0994 1.0939 1.0847 1.0852 1.0883 1.0882 1.0932 1.0935 1.0957 1.0966 1.1012 1.1004 1.0667 0.0018 0.0016 0.0044 0.0046 0.0170 0.0194 0.0380 0.0512 0.0544 0.1336 0.1166 0.1753 0.1973 0.1958 0.2258 0.2167 0.2119 0.2767 0.1661 0.3864 0.3907 0.5869 0.6128 0.7023 0.7605 1.4012 1.3456 1.1835 0.5226 0.8495 0.6037 0.6721 0.7407 1.3400 1.3687 0.5376 0.5416 1.5655 0.7471 0.7391 0.8931 0.9413 0.7636 0.7855 1.4867 3.1971 1.0953 0.7887 1.4414 2.0433 1.4345 1.3766 1.1862 1.1290 1.7290 1.2061 1.0271 0.8536 0.8762 0.9220 1.0700 1.8911 1.4866 1.8899 1.4288 1.3891 1.3764 1.3309 1.3852 1.9753 1.8733 9.8024 3.9228 2.7824 2.1686 1.5251 1.3716 1.4396 2.7638 2.8694 12.9301 8.8050 9.8032 9.2499 9.4544 5.5651 5.6872 5.7360 6.1117 6.1889 6.2087 6.2321 6.2530 6.2840 6.3040 6.3625 6.3838 6.4223 6.4565 6.4994 6.5269 7.8682 1.3250 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